Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_chlorobenzene.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-92166.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= 92168. 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 16-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=chlorobenzene) ---------------------------------------------------------------------- 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=14,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 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=14,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55578530 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30365 -24.91884 -24.90773 -19.32253 -14.58152 Alpha occ. eigenvalues -- -14.51933 -14.48956 -14.48501 -14.48107 -10.41220 Alpha occ. eigenvalues -- -10.40832 -10.39656 -10.38595 -10.38408 -10.36554 Alpha occ. eigenvalues -- -10.36513 -10.35947 -10.35749 -10.35546 -10.35068 Alpha occ. eigenvalues -- -10.34294 -10.34017 -10.33631 -10.33504 -10.33295 Alpha occ. eigenvalues -- -10.32979 -10.32914 -10.32895 -10.32408 -10.32301 Alpha occ. eigenvalues -- -10.29994 -8.09115 -6.02784 -6.02444 -6.02183 Alpha occ. eigenvalues -- -1.27640 -1.27085 -1.12809 -1.07380 -1.00917 Alpha occ. eigenvalues -- -0.94703 -0.94086 -0.90957 -0.90705 -0.88344 Alpha occ. eigenvalues -- -0.85456 -0.83563 -0.82536 -0.79923 -0.79228 Alpha occ. eigenvalues -- -0.79134 -0.77190 -0.75419 -0.69831 -0.68085 Alpha occ. eigenvalues -- -0.66421 -0.66301 -0.66150 -0.64998 -0.63068 Alpha occ. eigenvalues -- -0.62369 -0.61135 -0.59079 -0.58160 -0.57052 Alpha occ. eigenvalues -- -0.56436 -0.55969 -0.54407 -0.53935 -0.52077 Alpha occ. eigenvalues -- -0.51798 -0.50861 -0.49991 -0.49499 -0.49298 Alpha occ. eigenvalues -- -0.48527 -0.47889 -0.47134 -0.46822 -0.46228 Alpha occ. eigenvalues -- -0.45624 -0.45539 -0.45319 -0.45040 -0.44278 Alpha occ. eigenvalues -- -0.43335 -0.42292 -0.42063 -0.41257 -0.41006 Alpha occ. eigenvalues -- -0.39587 -0.39308 -0.38854 -0.38457 -0.38256 Alpha occ. eigenvalues -- -0.38038 -0.37803 -0.37533 -0.37034 -0.36624 Alpha occ. eigenvalues -- -0.35153 -0.34651 -0.32181 -0.31427 -0.31166 Alpha occ. eigenvalues -- -0.30918 -0.29905 -0.29367 -0.28973 -0.28590 Alpha occ. eigenvalues -- -0.27901 -0.26567 -0.24338 Alpha virt. eigenvalues -- -0.05803 -0.02390 -0.01059 -0.00739 0.00033 Alpha virt. eigenvalues -- 0.00593 0.01855 0.04434 0.04593 0.05334 Alpha virt. eigenvalues -- 0.08897 0.09412 0.10605 0.11481 0.11718 Alpha virt. eigenvalues -- 0.12972 0.13257 0.13715 0.14467 0.15282 Alpha virt. eigenvalues -- 0.15420 0.15800 0.15963 0.16369 0.17270 Alpha virt. eigenvalues -- 0.17852 0.17966 0.18265 0.19184 0.19259 Alpha virt. eigenvalues -- 0.19643 0.20195 0.21128 0.21656 0.21930 Alpha virt. eigenvalues -- 0.22394 0.22846 0.23015 0.24413 0.25389 Alpha virt. eigenvalues -- 0.26040 0.26267 0.26731 0.27941 0.28387 Alpha virt. eigenvalues -- 0.29857 0.30762 0.31126 0.31420 0.33144 Alpha virt. eigenvalues -- 0.33762 0.34316 0.35075 0.36147 0.37623 Alpha virt. eigenvalues -- 0.38564 0.38915 0.39538 0.41017 0.41338 Alpha virt. eigenvalues -- 0.44306 0.44595 0.44797 0.46078 0.48889 Alpha virt. eigenvalues -- 0.49465 0.50569 0.50784 0.51402 0.52375 Alpha virt. eigenvalues -- 0.52549 0.52569 0.53160 0.53766 0.54575 Alpha virt. eigenvalues -- 0.54720 0.55368 0.55546 0.55879 0.56778 Alpha virt. eigenvalues -- 0.57045 0.57867 0.58242 0.58754 0.58983 Alpha virt. eigenvalues -- 0.59080 0.59603 0.60014 0.60373 0.60974 Alpha virt. eigenvalues -- 0.61666 0.61830 0.62584 0.62879 0.63768 Alpha virt. eigenvalues -- 0.64257 0.65276 0.65944 0.66229 0.66678 Alpha virt. eigenvalues -- 0.66916 0.67165 0.67186 0.67668 0.68617 Alpha virt. eigenvalues -- 0.69304 0.70691 0.71768 0.72236 0.73425 Alpha virt. eigenvalues -- 0.73654 0.74035 0.75084 0.76059 0.76358 Alpha virt. eigenvalues -- 0.77249 0.77820 0.78775 0.79195 0.79421 Alpha virt. eigenvalues -- 0.79755 0.79961 0.80492 0.81375 0.81592 Alpha virt. eigenvalues -- 0.82547 0.82950 0.83227 0.83839 0.83927 Alpha virt. eigenvalues -- 0.84471 0.84823 0.85338 0.86258 0.86913 Alpha virt. eigenvalues -- 0.87412 0.87770 0.88499 0.88735 0.89099 Alpha virt. eigenvalues -- 0.89377 0.90085 0.91018 0.91067 0.91602 Alpha virt. eigenvalues -- 0.92749 0.94182 0.94385 0.95547 0.96183 Alpha virt. eigenvalues -- 0.96380 0.97097 0.98250 0.98937 0.99713 Alpha virt. eigenvalues -- 1.00609 1.00750 1.01802 1.02324 1.02812 Alpha virt. eigenvalues -- 1.04504 1.05044 1.05859 1.07808 1.09443 Alpha virt. eigenvalues -- 1.10819 1.12187 1.13014 1.13936 1.14984 Alpha virt. eigenvalues -- 1.16063 1.16220 1.17600 1.17950 1.18633 Alpha virt. eigenvalues -- 1.19423 1.20440 1.21823 1.22487 1.23021 Alpha virt. eigenvalues -- 1.23798 1.24076 1.25285 1.25885 1.27037 Alpha virt. eigenvalues -- 1.28160 1.29623 1.30441 1.31388 1.31802 Alpha virt. eigenvalues -- 1.32421 1.33380 1.35037 1.35893 1.36403 Alpha virt. eigenvalues -- 1.37169 1.37474 1.37571 1.38118 1.38775 Alpha virt. eigenvalues -- 1.39126 1.39314 1.39743 1.40245 1.41687 Alpha virt. eigenvalues -- 1.43718 1.44013 1.44262 1.45382 1.46006 Alpha virt. eigenvalues -- 1.46894 1.48425 1.48966 1.50060 1.50454 Alpha virt. eigenvalues -- 1.51962 1.52521 1.53145 1.54310 1.54943 Alpha virt. eigenvalues -- 1.57562 1.59563 1.61971 1.62594 1.63113 Alpha virt. eigenvalues -- 1.64747 1.65807 1.67767 1.69135 1.70520 Alpha virt. eigenvalues -- 1.72642 1.73557 1.75044 1.75374 1.75504 Alpha virt. eigenvalues -- 1.76773 1.77086 1.77455 1.79043 1.79829 Alpha virt. eigenvalues -- 1.80511 1.80799 1.81567 1.81783 1.82567 Alpha virt. eigenvalues -- 1.83119 1.83390 1.85012 1.85963 1.86341 Alpha virt. eigenvalues -- 1.87645 1.88830 1.89409 1.90232 1.91722 Alpha virt. eigenvalues -- 1.91904 1.92919 1.93112 1.93354 1.93678 Alpha virt. eigenvalues -- 1.93840 1.94401 1.95789 1.96122 1.96771 Alpha virt. eigenvalues -- 1.97130 1.97968 1.98508 1.99272 2.00072 Alpha virt. eigenvalues -- 2.00799 2.01635 2.02331 2.04396 2.05356 Alpha virt. eigenvalues -- 2.05855 2.06123 2.06749 2.06927 2.08188 Alpha virt. eigenvalues -- 2.09428 2.10093 2.10520 2.11048 2.11963 Alpha virt. eigenvalues -- 2.12781 2.13095 2.15486 2.15540 2.16451 Alpha virt. eigenvalues -- 2.18772 2.19300 2.21226 2.22245 2.22794 Alpha virt. eigenvalues -- 2.23958 2.24691 2.24895 2.25708 2.26147 Alpha virt. eigenvalues -- 2.26994 2.27605 2.28021 2.28803 2.29061 Alpha virt. eigenvalues -- 2.29777 2.31155 2.31283 2.33140 2.33653 Alpha virt. eigenvalues -- 2.35376 2.35564 2.35761 2.37316 2.37855 Alpha virt. eigenvalues -- 2.39120 2.40034 2.40323 2.41022 2.41665 Alpha virt. eigenvalues -- 2.42151 2.44283 2.45099 2.45513 2.46600 Alpha virt. eigenvalues -- 2.47537 2.48725 2.49146 2.49719 2.50497 Alpha virt. eigenvalues -- 2.50948 2.52551 2.53509 2.53692 2.55394 Alpha virt. eigenvalues -- 2.56624 2.57213 2.57846 2.58082 2.58401 Alpha virt. eigenvalues -- 2.58998 2.59465 2.59867 2.61075 2.61732 Alpha virt. eigenvalues -- 2.62189 2.64056 2.64316 2.65373 2.66082 Alpha virt. eigenvalues -- 2.67134 2.68574 2.69029 2.69225 2.69618 Alpha virt. eigenvalues -- 2.72322 2.73024 2.74478 2.75623 2.76177 Alpha virt. eigenvalues -- 2.76722 2.78022 2.79250 2.79891 2.82262 Alpha virt. eigenvalues -- 2.83156 2.83518 2.84369 2.86407 2.88948 Alpha virt. eigenvalues -- 2.89585 2.91284 2.91745 2.93067 2.95026 Alpha virt. eigenvalues -- 2.97603 2.98275 3.01715 3.04718 3.05344 Alpha virt. eigenvalues -- 3.05941 3.06733 3.08939 3.10110 3.12443 Alpha virt. eigenvalues -- 3.13772 3.17854 3.19142 3.19205 3.19711 Alpha virt. eigenvalues -- 3.24223 3.25724 3.26512 3.30557 3.32003 Alpha virt. eigenvalues -- 3.35480 3.36095 3.38510 3.39940 3.45823 Alpha virt. eigenvalues -- 3.46404 3.47071 3.47712 3.49965 3.51943 Alpha virt. eigenvalues -- 3.53275 3.55892 3.57114 3.77790 3.81306 Alpha virt. eigenvalues -- 3.83364 3.95297 4.02438 4.05416 4.07628 Alpha virt. eigenvalues -- 4.08618 4.09503 4.13390 4.14240 4.15170 Alpha virt. eigenvalues -- 4.17213 4.18438 4.23101 4.27811 4.31899 Alpha virt. eigenvalues -- 4.35485 4.36596 4.41038 4.41361 4.42798 Alpha virt. eigenvalues -- 4.43651 4.48035 4.51694 4.60062 4.62783 Alpha virt. eigenvalues -- 4.63541 4.76006 4.85475 4.89946 5.33196 Alpha virt. eigenvalues -- 5.76272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.351265 -0.000088 -0.000000 -0.000002 0.000071 -0.086312 2 F -0.000088 9.118942 -0.000001 0.000017 -0.002073 -0.000000 3 F -0.000000 -0.000001 9.087389 0.000000 -0.000000 -0.000000 4 O -0.000002 0.000017 0.000000 8.216703 -0.005199 0.003428 5 N 0.000071 -0.002073 -0.000000 -0.005199 6.752083 0.000020 6 N -0.086312 -0.000000 -0.000000 0.003428 0.000020 6.886800 7 N -0.000003 -0.000007 -0.000000 -0.013543 0.263280 0.000002 8 N 0.000000 0.000040 -0.000000 -0.000010 -0.075790 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003339 -0.000030 0.000000 0.221844 -0.040508 -0.003672 11 C -0.062991 -0.004989 -0.000000 -0.063235 0.003864 -0.064665 12 C 0.002908 -0.000418 0.000000 -0.045493 0.241331 -0.004354 13 C -0.000254 -0.059421 0.000025 -0.056888 -0.012205 0.000053 14 C 0.003545 0.000078 -0.000000 -0.003924 -0.000093 -0.007504 15 C 0.297466 -0.000043 0.000000 -0.004488 0.000486 0.447405 16 C -0.000065 0.266038 0.003429 0.003453 -0.000297 -0.000002 17 C 0.000004 0.003069 0.003281 -0.008516 0.000479 0.000003 18 C -0.082601 -0.000000 -0.000000 0.000354 -0.000006 0.429646 19 C -0.000001 -0.038961 -0.038229 -0.000052 -0.000004 0.000000 20 C -0.000000 -0.000023 -0.041747 0.000995 0.000016 0.000000 21 C -0.000004 0.001109 0.000000 -0.000219 0.381843 -0.000000 22 C 0.317976 0.000000 0.000000 -0.000013 -0.000001 -0.112059 23 C -0.000000 0.002577 0.288192 -0.000017 0.000014 0.000000 24 C 0.003620 -0.000000 -0.000000 0.000024 -0.000000 -0.068193 25 C 0.000000 -0.000003 0.000000 0.000201 -0.106923 -0.000000 26 C 0.000245 0.000000 0.000000 0.000000 0.000000 0.005082 27 C 0.000156 -0.000000 0.000000 -0.000122 0.000000 -0.009563 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000119 29 C 0.000020 -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 -0.001195 0.010419 0.000000 0.003353 0.000015 0.004021 33 H -0.001834 0.000219 0.000000 -0.000608 -0.035561 0.002424 34 H 0.002832 0.009788 0.000000 0.003856 -0.031097 0.000244 35 H 0.000290 -0.000001 -0.000000 0.007926 -0.000002 0.008710 36 H -0.000179 0.000003 0.000000 -0.000617 -0.000001 0.000309 37 H 0.000944 0.000000 0.000000 0.000257 0.000001 -0.000312 38 H 0.000012 0.000002 0.000000 0.288504 -0.007051 -0.000001 39 H 0.000000 -0.000021 -0.000022 0.020563 0.000045 -0.000000 40 H 0.000000 -0.000736 -0.001773 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001101 0.000004 -0.000001 -0.000000 42 H -0.000001 0.002746 -0.000000 0.000000 -0.044169 0.000000 43 H -0.030016 0.000000 -0.000000 -0.000000 0.000000 0.004400 44 H 0.000000 -0.000000 0.000000 0.000004 0.005331 0.000000 45 H -0.000030 0.000000 0.000000 0.000000 -0.000000 0.000011 46 H 0.000137 -0.000000 -0.000000 0.000525 -0.000000 0.017902 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 -0.003339 -0.062991 0.002908 2 F -0.000007 0.000040 0.000000 -0.000030 -0.004989 -0.000418 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.013543 -0.000010 -0.000000 0.221844 -0.063235 -0.045493 5 N 0.263280 -0.075790 0.000000 -0.040508 0.003864 0.241331 6 N 0.000002 0.000000 -0.000000 -0.003672 -0.064665 -0.004354 7 N 6.829866 -0.063249 -0.000000 0.000456 0.000095 -0.058927 8 N -0.063249 6.742549 0.000000 -0.000146 0.000000 0.005876 9 N -0.000000 0.000000 6.707077 -0.000000 0.000000 0.000000 10 C 0.000456 -0.000146 -0.000000 4.970372 0.349950 0.335570 11 C 0.000095 0.000000 0.000000 0.349950 5.105968 -0.052297 12 C -0.058927 0.005876 0.000000 0.335570 -0.052297 5.024585 13 C -0.001371 -0.000801 -0.000000 0.281148 -0.065950 -0.068284 14 C -0.000002 0.000000 -0.000000 -0.043459 0.364155 0.005575 15 C -0.000022 0.000000 0.000000 -0.040490 0.324551 -0.008628 16 C 0.000080 -0.000358 0.000000 -0.047928 0.000260 -0.006835 17 C 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0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000252 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 -0.000123 -0.000000 -0.000000 0.000000 0.000000 43 H 0.492720 -0.000000 0.002297 -0.000011 -0.000001 0.000000 44 H -0.000000 0.525625 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002297 -0.000000 0.568510 -0.000140 -0.004903 0.000016 46 H -0.000011 -0.000000 -0.000140 0.547778 0.000015 -0.004821 47 H -0.000001 0.000000 -0.004903 0.000015 0.550091 -0.000143 48 H 0.000000 0.000000 0.000016 -0.004821 -0.000143 0.551167 Mulliken charges: 1 1 S 0.287425 2 F -0.308229 3 F -0.299444 4 O -0.569065 5 N -0.287897 6 N -0.454557 7 N -0.318816 8 N -0.500542 9 N -0.510616 10 C 0.206182 11 C -0.115836 12 C -0.076121 13 C 0.013234 14 C -0.326497 15 C 0.038215 16 C 0.321127 17 C -0.128925 18 C 0.248710 19 C -0.200947 20 C -0.156723 21 C 0.290146 22 C -0.358324 23 C 0.352244 24 C 0.059794 25 C 0.226116 26 C -0.130820 27 C -0.122869 28 C -0.093506 29 C -0.086883 30 C 0.047095 31 C 0.255023 32 H 0.136940 33 H 0.176941 34 H 0.158823 35 H 0.146387 36 H 0.124090 37 H 0.127100 38 H 0.338148 39 H 0.141006 40 H 0.152793 41 H 0.139851 42 H 0.170375 43 H 0.175891 44 H 0.149820 45 H 0.129806 46 H 0.144256 47 H 0.144820 48 H 0.144260 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.287425 2 F -0.308229 3 F -0.299444 4 O -0.230917 5 N -0.287897 6 N -0.454557 7 N -0.318816 8 N -0.500542 9 N -0.510616 10 C 0.206182 11 C 0.021104 12 C 0.259643 13 C 0.013234 14 C 0.071080 15 C 0.038215 16 C 0.321127 17 C 0.012081 18 C 0.248710 19 C -0.048154 20 C -0.016872 21 C 0.460521 22 C -0.182433 23 C 0.352244 24 C 0.059794 25 C 0.375936 26 C -0.001014 27 C 0.021387 28 C 0.051314 29 C 0.057377 30 C 0.047095 31 C 0.255023 Electronic spatial extent (au): = 17096.4176 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7197 Y= -3.2701 Z= 4.8463 Tot= 7.5137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.6589 YY= -188.6084 ZZ= -165.8251 XY= -3.7961 XZ= 26.2891 YZ= -5.4264 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.6281 YY= 12.4224 ZZ= 35.2057 XY= -3.7961 XZ= 26.2891 YZ= -5.4264 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -568.2364 YYY= 15.3415 ZZZ= -40.9473 XYY= 8.5386 XXY= -138.0551 XXZ= 212.9435 XZZ= -27.3816 YZZ= 11.3139 YYZ= -36.0703 XYZ= 25.3987 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24888.7188 YYYY= -2695.1713 ZZZZ= -1969.7792 XXXY= -536.4130 XXXZ= 1639.9863 YYYX= 398.1154 YYYZ= 44.7291 ZZZX= 69.0944 ZZZY= 132.9635 XXYY= -3772.3403 XXZZ= -3362.6419 YYZZ= -787.5689 XXYZ= 84.2983 YYXZ= 70.1536 ZZXY= -2.2037 N-N= 3.121086093688D+03 E-N=-1.044582205085D+04 KE= 1.783989398589D+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 0.000898875 0.000401534 -0.001063301 2 9 -0.000251097 0.000034411 -0.001211340 3 9 -0.001991403 -0.000191380 -0.000533762 4 8 0.001014164 0.001100086 -0.001290629 5 7 -0.001677382 0.000721751 0.000699584 6 7 0.000693565 0.000368082 -0.001484363 7 7 -0.000843070 0.001021653 0.000402427 8 7 -0.000427409 0.000993477 -0.000842670 9 7 0.001031714 0.000343869 -0.000500512 10 6 -0.000983960 -0.000696682 0.001534286 11 6 -0.000424542 -0.000044179 0.000465731 12 6 0.000342359 -0.001031082 0.000649827 13 6 0.000223072 0.000117328 -0.000398790 14 6 -0.000187171 -0.000026922 0.000336746 15 6 -0.001418208 -0.000571315 0.001850897 16 6 0.000283863 -0.000249923 0.001472777 17 6 0.000478319 0.000023307 0.000163261 18 6 0.000158673 -0.000064939 0.000543711 19 6 -0.000677431 0.000012819 0.000003112 20 6 -0.000821344 0.000058159 -0.000685375 21 6 0.001773081 -0.003412357 0.001971213 22 6 -0.000036573 -0.000164983 0.000114475 23 6 0.002935019 0.000229920 0.000867351 24 6 -0.000537920 -0.000047398 0.000172591 25 6 0.000859467 0.001198445 -0.002382485 26 6 0.000422281 -0.000333292 0.001035576 27 6 0.000327356 0.000098716 -0.000180836 28 6 0.001051003 -0.000025090 0.000638640 29 6 -0.000175888 0.000491960 -0.001761788 30 6 -0.000281075 -0.000103884 0.000175295 31 6 -0.001779422 -0.000543271 0.000709714 32 1 0.000360687 -0.000015367 -0.000413020 33 1 -0.000277721 0.000287859 0.000350114 34 1 0.000193474 0.000271765 -0.000195218 35 1 -0.000097814 -0.000368161 -0.000314463 36 1 0.000109850 -0.000044800 -0.000051762 37 1 -0.000108564 0.000099202 0.000016523 38 1 -0.000428787 -0.000215799 -0.000403489 39 1 -0.000482247 0.000077009 -0.000292823 40 1 0.000073533 -0.000056976 0.000207464 41 1 0.000264988 0.000028486 -0.000176904 42 1 0.000241890 -0.000020478 0.000052939 43 1 0.000000320 -0.000088025 0.000244815 44 1 0.000059490 0.000086624 -0.000225055 45 1 0.000155317 0.000208691 -0.000278306 46 1 0.000633074 0.000256144 -0.000345398 47 1 -0.000319162 -0.000163185 0.000361488 48 1 -0.000357247 -0.000051805 -0.000008270 ------------------------------------------------------------------- Cartesian Forces: Max 0.003412357 RMS 0.000791157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002933747 RMS 0.000494657 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=-3.09316949D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05052113 RMS(Int)= 0.00045274 Iteration 2 RMS(Cart)= 0.00091295 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29995 -0.00073 0.00000 -0.00234 -0.00234 3.29761 R2 3.23699 -0.00075 0.00000 -0.00253 -0.00253 3.23446 R3 2.55983 -0.00123 0.00000 -0.00228 -0.00228 2.55755 R4 2.52595 0.00207 0.00000 0.00357 0.00357 2.52952 R5 2.65192 0.00194 0.00000 0.00430 0.00430 2.65622 R6 1.83585 -0.00009 0.00000 -0.00016 -0.00016 1.83569 R7 2.55009 0.00133 0.00000 0.00211 0.00212 2.55220 R8 2.72653 0.00055 0.00000 0.00140 0.00140 2.72793 R9 2.53490 -0.00180 0.00000 -0.00329 -0.00329 2.53161 R10 2.44255 0.00192 0.00000 0.00293 0.00293 2.44547 R11 2.59730 0.00116 0.00000 0.00246 0.00246 2.59976 R12 2.49609 -0.00066 0.00000 -0.00110 -0.00109 2.49500 R13 2.48978 0.00293 0.00000 0.00486 0.00486 2.49464 R14 2.55286 0.00118 0.00000 0.00240 0.00240 2.55526 R15 2.18990 0.00120 0.00000 0.00093 0.00093 2.19083 R16 2.93745 0.00046 0.00000 0.00168 0.00168 2.93913 R17 2.91571 0.00045 0.00000 0.00160 0.00160 2.91731 R18 2.88466 0.00009 0.00000 0.00029 0.00029 2.88495 R19 2.88369 0.00020 0.00000 0.00067 0.00067 2.88435 R20 2.83352 0.00052 0.00000 0.00161 0.00161 2.83513 R21 2.06324 -0.00050 0.00000 -0.00144 -0.00144 2.06179 R22 2.05768 -0.00018 0.00000 -0.00052 -0.00052 2.05716 R23 2.05153 -0.00033 0.00000 -0.00093 -0.00093 2.05059 R24 2.62500 0.00029 0.00000 0.00062 0.00062 2.62562 R25 2.63080 0.00049 0.00000 0.00106 0.00106 2.63185 R26 2.05390 0.00001 0.00000 0.00001 0.00001 2.05392 R27 2.05768 -0.00007 0.00000 -0.00021 -0.00021 2.05747 R28 2.05721 -0.00012 0.00000 -0.00034 -0.00034 2.05687 R29 2.60775 0.00011 0.00000 0.00020 0.00020 2.60795 R30 2.62186 0.00017 0.00000 0.00037 0.00037 2.62224 R31 2.04061 -0.00011 0.00000 -0.00030 -0.00030 2.04031 R32 2.58572 -0.00007 0.00000 -0.00023 -0.00023 2.58549 R33 2.77109 0.00018 0.00000 0.00049 0.00049 2.77157 R34 2.61458 0.00005 0.00000 0.00009 0.00009 2.61467 R35 2.03858 0.00011 0.00000 0.00031 0.00031 2.03889 R36 2.61246 0.00009 0.00000 0.00017 0.00017 2.61263 R37 2.04013 0.00009 0.00000 0.00024 0.00024 2.04037 R38 2.03573 -0.00003 0.00000 -0.00008 -0.00008 2.03565 R39 2.03359 0.00019 0.00000 0.00052 0.00052 2.03411 R40 2.64105 0.00084 0.00000 0.00182 0.00182 2.64287 R41 2.64160 0.00111 0.00000 0.00239 0.00239 2.64399 R42 2.03487 0.00021 0.00000 0.00059 0.00059 2.03546 R43 2.61026 -0.00020 0.00000 -0.00040 -0.00040 2.60986 R44 2.04346 -0.00033 0.00000 -0.00092 -0.00092 2.04253 R45 2.61182 -0.00037 0.00000 -0.00077 -0.00077 2.61104 R46 2.04122 -0.00035 0.00000 -0.00098 -0.00098 2.04024 R47 2.64201 0.00084 0.00000 0.00185 0.00185 2.64386 R48 2.04176 -0.00007 0.00000 -0.00020 -0.00020 2.04157 R49 2.64013 0.00056 0.00000 0.00122 0.00122 2.64136 R50 2.04197 -0.00002 0.00000 -0.00005 -0.00005 2.04191 R51 2.69836 -0.00079 0.00000 -0.00191 -0.00191 2.69644 A1 1.55705 0.00084 0.00000 0.00248 0.00249 1.55954 A2 1.86585 0.00012 0.00000 0.00072 0.00072 1.86657 A3 2.09040 0.00021 0.00000 0.00135 0.00134 2.09174 A4 1.91108 0.00043 0.00000 0.00132 0.00132 1.91239 A5 2.27190 -0.00063 0.00000 -0.00200 -0.00201 2.26989 A6 1.95667 -0.00060 0.00000 -0.00133 -0.00132 1.95535 A7 1.78755 0.00125 0.00000 0.00424 0.00424 1.79180 A8 1.78933 0.00093 0.00000 0.00541 0.00540 1.79473 A9 1.87296 0.00044 0.00000 0.00437 0.00437 1.87733 A10 1.89613 0.00010 0.00000 0.00169 0.00169 1.89782 A11 1.92852 -0.00038 0.00000 -0.00326 -0.00326 1.92527 A12 1.91860 -0.00031 0.00000 -0.00121 -0.00121 1.91738 A13 1.90877 -0.00007 0.00000 -0.00137 -0.00137 1.90740 A14 1.93774 0.00022 0.00000 -0.00008 -0.00008 1.93766 A15 1.93643 0.00021 0.00000 0.00305 0.00304 1.93946 A16 1.94420 0.00013 0.00000 0.00379 0.00378 1.94798 A17 1.85362 -0.00006 0.00000 -0.00178 -0.00178 1.85185 A18 1.92088 0.00004 0.00000 0.00249 0.00247 1.92334 A19 1.92053 -0.00031 0.00000 -0.00612 -0.00612 1.91441 A20 1.88643 -0.00003 0.00000 -0.00190 -0.00189 1.88453 A21 1.93059 -0.00006 0.00000 -0.00002 -0.00002 1.93057 A22 1.90440 -0.00030 0.00000 -0.00280 -0.00280 1.90160 A23 1.88404 0.00001 0.00000 -0.00058 -0.00058 1.88347 A24 1.88240 0.00044 0.00000 0.00415 0.00415 1.88655 A25 1.95383 0.00004 0.00000 0.00077 0.00077 1.95460 A26 1.90817 -0.00016 0.00000 -0.00168 -0.00169 1.90648 A27 2.14462 -0.00043 0.00000 -0.00175 -0.00175 2.14287 A28 2.10579 0.00039 0.00000 0.00149 0.00149 2.10728 A29 2.03274 0.00004 0.00000 0.00027 0.00027 2.03301 A30 1.90829 0.00074 0.00000 0.00521 0.00521 1.91349 A31 1.93107 0.00003 0.00000 -0.00009 -0.00009 1.93098 A32 1.92384 -0.00021 0.00000 -0.00163 -0.00163 1.92221 A33 1.90398 -0.00033 0.00000 -0.00145 -0.00145 1.90253 A34 1.89968 -0.00020 0.00000 -0.00071 -0.00071 1.89897 A35 1.89658 -0.00004 0.00000 -0.00140 -0.00140 1.89518 A36 1.98693 -0.00039 0.00000 -0.00103 -0.00104 1.98589 A37 2.11995 -0.00013 0.00000 -0.00073 -0.00074 2.11921 A38 2.17619 0.00052 0.00000 0.00187 0.00186 2.17806 A39 2.07575 -0.00010 0.00000 -0.00044 -0.00044 2.07531 A40 2.04703 0.00011 0.00000 0.00041 0.00041 2.04744 A41 2.16037 -0.00000 0.00000 0.00004 0.00004 2.16041 A42 2.12932 0.00002 0.00000 0.00021 0.00020 2.12953 A43 2.05269 0.00055 0.00000 0.00339 0.00339 2.05608 A44 2.10116 -0.00057 0.00000 -0.00358 -0.00358 2.09758 A45 1.99879 0.00019 0.00000 0.00085 0.00085 1.99964 A46 2.07013 0.00100 0.00000 0.00397 0.00397 2.07410 A47 2.21421 -0.00119 0.00000 -0.00478 -0.00478 2.20942 A48 2.04595 -0.00026 0.00000 -0.00122 -0.00122 2.04473 A49 2.11451 -0.00006 0.00000 -0.00062 -0.00062 2.11389 A50 2.12272 0.00033 0.00000 0.00184 0.00184 2.12456 A51 2.06925 -0.00036 0.00000 -0.00158 -0.00158 2.06767 A52 2.12456 -0.00013 0.00000 -0.00116 -0.00116 2.12340 A53 2.08938 0.00049 0.00000 0.00274 0.00274 2.09212 A54 1.92873 -0.00102 0.00000 -0.00424 -0.00424 1.92449 A55 2.13825 0.00032 0.00000 0.00091 0.00092 2.13917 A56 2.21620 0.00070 0.00000 0.00332 0.00332 2.21953 A57 1.92532 -0.00004 0.00000 -0.00096 -0.00096 1.92436 A58 2.10990 -0.00015 0.00000 -0.00061 -0.00061 2.10928 A59 2.24795 0.00020 0.00000 0.00157 0.00157 2.24953 A60 2.06898 -0.00020 0.00000 -0.00081 -0.00081 2.06817 A61 2.08548 -0.00037 0.00000 -0.00148 -0.00148 2.08399 A62 2.12873 0.00058 0.00000 0.00229 0.00229 2.13102 A63 2.12856 -0.00103 0.00000 -0.00415 -0.00415 2.12441 A64 2.07894 0.00095 0.00000 0.00377 0.00377 2.08271 A65 2.07568 0.00008 0.00000 0.00038 0.00038 2.07606 A66 2.00780 -0.00160 0.00000 -0.00662 -0.00662 2.00118 A67 2.12206 0.00067 0.00000 0.00250 0.00250 2.12456 A68 2.15331 0.00093 0.00000 0.00412 0.00412 2.15743 A69 2.10828 -0.00012 0.00000 -0.00041 -0.00041 2.10787 A70 2.09741 0.00023 0.00000 0.00129 0.00129 2.09870 A71 2.07744 -0.00011 0.00000 -0.00086 -0.00086 2.07658 A72 2.10612 0.00031 0.00000 0.00147 0.00147 2.10759 A73 2.06858 0.00053 0.00000 0.00358 0.00358 2.07216 A74 2.10849 -0.00085 0.00000 -0.00506 -0.00506 2.10343 A75 2.09250 -0.00044 0.00000 -0.00184 -0.00184 2.09065 A76 2.10309 -0.00030 0.00000 -0.00229 -0.00229 2.10080 A77 2.08759 0.00073 0.00000 0.00414 0.00414 2.09173 A78 2.09426 -0.00080 0.00000 -0.00355 -0.00355 2.09071 A79 2.10183 0.00003 0.00000 -0.00052 -0.00052 2.10131 A80 2.08710 0.00077 0.00000 0.00407 0.00407 2.09117 A81 2.08952 0.00096 0.00000 0.00395 0.00395 2.09348 A82 2.09483 -0.00029 0.00000 -0.00121 -0.00121 2.09362 A83 2.09883 -0.00067 0.00000 -0.00274 -0.00274 2.09609 A84 3.14036 0.00003 0.00000 0.00159 0.00159 3.14195 A85 3.14118 0.00000 0.00000 0.00003 0.00003 3.14121 D1 0.00518 -0.00004 0.00000 -0.00129 -0.00129 0.00389 D2 -3.12066 -0.00014 0.00000 -0.00839 -0.00838 -3.12904 D3 -0.00464 0.00005 0.00000 0.00238 0.00238 -0.00226 D4 3.13153 0.00004 0.00000 0.00189 0.00189 3.13342 D5 -2.86146 -0.00035 0.00000 -0.02251 -0.02252 -2.88398 D6 -0.78783 -0.00042 0.00000 -0.02059 -0.02059 -0.80842 D7 1.34193 -0.00032 0.00000 -0.02165 -0.02165 1.32028 D8 3.02397 -0.00005 0.00000 -0.00005 -0.00005 3.02391 D9 0.01760 -0.00006 0.00000 -0.00444 -0.00446 0.01314 D10 -1.02320 -0.00020 0.00000 -0.00681 -0.00681 -1.03001 D11 1.04487 0.00013 0.00000 -0.00347 -0.00347 1.04140 D12 3.11688 -0.00022 0.00000 -0.00738 -0.00738 3.10951 D13 1.95131 -0.00007 0.00000 -0.00100 -0.00100 1.95031 D14 -2.26381 0.00025 0.00000 0.00235 0.00234 -2.26146 D15 -0.19179 -0.00010 0.00000 -0.00156 -0.00156 -0.19336 D16 -0.02427 0.00011 0.00000 0.00506 0.00505 -0.01922 D17 3.11569 0.00014 0.00000 0.00578 0.00577 3.12146 D18 -3.01212 0.00000 0.00000 -0.00033 -0.00034 -3.01246 D19 0.12784 0.00003 0.00000 0.00039 0.00039 0.12823 D20 -0.00415 0.00002 0.00000 -0.00019 -0.00019 -0.00434 D21 3.12111 0.00012 0.00000 0.00714 0.00714 3.12825 D22 0.00043 0.00002 0.00000 0.00213 0.00214 0.00257 D23 -3.13003 -0.00002 0.00000 -0.00098 -0.00099 -3.13102 D24 -0.00589 0.00005 0.00000 0.00273 0.00272 -0.00317 D25 3.12990 0.00006 0.00000 0.00227 0.00227 3.13217 D26 0.01905 -0.00006 0.00000 -0.00307 -0.00307 0.01598 D27 -3.12082 -0.00009 0.00000 -0.00382 -0.00383 -3.12465 D28 -0.00802 0.00002 0.00000 0.00013 0.00013 -0.00788 D29 3.13950 0.00001 0.00000 0.00060 0.00060 3.14010 D30 -0.88025 -0.00016 0.00000 -0.04499 -0.04499 -0.92524 D31 1.26625 0.00014 0.00000 -0.03690 -0.03690 1.22935 D32 -2.96697 0.00013 0.00000 -0.03822 -0.03822 -3.00519 D33 -2.93934 -0.00036 0.00000 -0.04887 -0.04888 -2.98822 D34 -0.79284 -0.00006 0.00000 -0.04079 -0.04078 -0.83363 D35 1.25712 -0.00007 0.00000 -0.04210 -0.04210 1.21502 D36 1.21219 -0.00039 0.00000 -0.04711 -0.04711 1.16508 D37 -2.92450 -0.00010 0.00000 -0.03902 -0.03902 -2.96352 D38 -0.87453 -0.00010 0.00000 -0.04034 -0.04034 -0.91487 D39 1.30163 -0.00029 0.00000 -0.01327 -0.01327 1.28837 D40 -0.77978 -0.00017 0.00000 -0.01239 -0.01238 -0.79216 D41 -2.87961 -0.00029 0.00000 -0.01349 -0.01349 -2.89311 D42 -2.93687 0.00011 0.00000 -0.00770 -0.00770 -2.94457 D43 1.26491 0.00024 0.00000 -0.00682 -0.00682 1.25809 D44 -0.83492 0.00012 0.00000 -0.00793 -0.00793 -0.84285 D45 -0.82251 -0.00003 0.00000 -0.01028 -0.01028 -0.83278 D46 -2.90391 0.00009 0.00000 -0.00940 -0.00940 -2.91331 D47 1.27944 -0.00002 0.00000 -0.01050 -0.01051 1.26893 D48 -2.99529 -0.00006 0.00000 -0.03271 -0.03271 -3.02800 D49 0.15525 -0.00007 0.00000 -0.03307 -0.03307 0.12217 D50 1.22993 -0.00033 0.00000 -0.03529 -0.03529 1.19464 D51 -1.90272 -0.00034 0.00000 -0.03565 -0.03565 -1.93837 D52 -0.89020 -0.00005 0.00000 -0.03281 -0.03281 -0.92301 D53 2.26034 -0.00005 0.00000 -0.03317 -0.03317 2.22717 D54 1.12913 0.00017 0.00000 0.00729 0.00729 1.13642 D55 -0.96825 0.00009 0.00000 0.00580 0.00580 -0.96244 D56 -3.06646 0.00025 0.00000 0.00866 0.00866 -3.05779 D57 -1.03077 -0.00017 0.00000 -0.00143 -0.00143 -1.03220 D58 -3.12815 -0.00025 0.00000 -0.00292 -0.00292 -3.13107 D59 1.05683 -0.00009 0.00000 -0.00006 -0.00006 1.05677 D60 -3.10784 0.00004 0.00000 0.00316 0.00316 -3.10468 D61 1.07797 -0.00005 0.00000 0.00167 0.00167 1.07964 D62 -1.02024 0.00012 0.00000 0.00453 0.00453 -1.01571 D63 1.88599 -0.00007 0.00000 0.00241 0.00241 1.88840 D64 -1.23808 -0.00017 0.00000 -0.00545 -0.00545 -1.24354 D65 -2.24182 0.00032 0.00000 0.01073 0.01074 -2.23108 D66 0.91729 0.00021 0.00000 0.00288 0.00288 0.92016 D67 -0.14401 -0.00005 0.00000 0.00359 0.00359 -0.14042 D68 3.01510 -0.00015 0.00000 -0.00427 -0.00427 3.01082 D69 0.01360 -0.00006 0.00000 -0.00250 -0.00250 0.01110 D70 -3.13686 -0.00002 0.00000 -0.00101 -0.00101 -3.13788 D71 -3.13659 -0.00005 0.00000 -0.00215 -0.00215 -3.13874 D72 -0.00387 -0.00002 0.00000 -0.00066 -0.00066 -0.00453 D73 3.13378 0.00002 0.00000 0.00115 0.00116 3.13494 D74 -0.00197 -0.00004 0.00000 -0.00183 -0.00184 -0.00380 D75 0.00058 0.00002 0.00000 0.00083 0.00083 0.00141 D76 -3.13517 -0.00005 0.00000 -0.00216 -0.00217 -3.13733 D77 3.13704 0.00005 0.00000 0.00198 0.00198 3.13902 D78 -0.00075 0.00002 0.00000 0.00069 0.00069 -0.00005 D79 0.00419 0.00001 0.00000 0.00052 0.00052 0.00470 D80 -3.13361 -0.00002 0.00000 -0.00077 -0.00077 -3.13437 D81 0.00212 -0.00002 0.00000 -0.00087 -0.00087 0.00125 D82 -3.14101 -0.00001 0.00000 -0.00049 -0.00049 -3.14150 D83 3.13772 0.00005 0.00000 0.00222 0.00222 3.13993 D84 -0.00542 0.00006 0.00000 0.00260 0.00260 -0.00282 D85 0.00346 -0.00005 0.00000 -0.00307 -0.00307 0.00039 D86 -3.13216 -0.00004 0.00000 -0.00252 -0.00252 -3.13468 D87 3.13284 0.00001 0.00000 0.00042 0.00041 3.13326 D88 -0.00278 0.00002 0.00000 0.00097 0.00096 -0.00181 D89 -3.01237 -0.00000 0.00000 -0.00074 -0.00074 -3.01310 D90 0.13206 -0.00001 0.00000 -0.00102 -0.00102 0.13103 D91 0.14189 -0.00006 0.00000 -0.00433 -0.00433 0.13755 D92 -2.99688 -0.00006 0.00000 -0.00462 -0.00462 -3.00150 D93 3.14044 0.00002 0.00000 0.00092 0.00092 3.14137 D94 -0.00120 -0.00001 0.00000 -0.00053 -0.00053 -0.00174 D95 -0.00497 0.00005 0.00000 0.00221 0.00221 -0.00276 D96 3.13657 0.00002 0.00000 0.00075 0.00075 3.13732 D97 3.13973 -0.00002 0.00000 -0.00076 -0.00076 3.13897 D98 -0.00181 0.00002 0.00000 0.00071 0.00071 -0.00110 D99 -0.00035 -0.00003 0.00000 -0.00113 -0.00113 -0.00148 D100 3.14130 0.00001 0.00000 0.00034 0.00034 -3.14155 D101 -3.13303 -0.00002 0.00000 -0.00075 -0.00075 -3.13378 D102 0.01935 -0.00005 0.00000 -0.00233 -0.00233 0.01701 D103 0.00573 -0.00001 0.00000 -0.00046 -0.00046 0.00528 D104 -3.12507 -0.00004 0.00000 -0.00204 -0.00204 -3.12711 D105 3.13400 0.00002 0.00000 0.00103 0.00103 3.13503 D106 -0.00453 0.00002 0.00000 0.00113 0.00113 -0.00340 D107 -0.00485 0.00002 0.00000 0.00076 0.00076 -0.00409 D108 3.13981 0.00002 0.00000 0.00086 0.00086 3.14067 D109 -0.00277 -0.00000 0.00000 -0.00014 -0.00014 -0.00291 D110 -3.13949 -0.00001 0.00000 -0.00059 -0.00058 -3.14007 D111 3.12816 0.00003 0.00000 0.00143 0.00143 3.12959 D112 -0.00856 0.00002 0.00000 0.00099 0.00099 -0.00757 D113 0.00101 -0.00001 0.00000 -0.00045 -0.00045 0.00057 D114 -3.13920 0.00000 0.00000 0.00004 0.00004 -3.13916 D115 3.13947 -0.00001 0.00000 -0.00054 -0.00054 3.13893 D116 -0.00074 -0.00000 0.00000 -0.00005 -0.00005 -0.00080 D117 -0.00115 0.00001 0.00000 0.00045 0.00045 -0.00070 D118 -3.14076 -0.00000 0.00000 -0.00010 -0.00010 -3.14086 D119 3.13561 0.00002 0.00000 0.00087 0.00088 3.13649 D120 -0.00400 0.00001 0.00000 0.00032 0.00032 -0.00368 D121 0.00202 -0.00000 0.00000 -0.00016 -0.00016 0.00186 D122 -3.14156 0.00001 0.00000 0.00040 0.00040 -3.14116 D123 -3.14093 -0.00001 0.00000 -0.00065 -0.00065 -3.14158 D124 -0.00133 -0.00000 0.00000 -0.00009 -0.00009 -0.00142 Item Value Threshold Converged? Maximum Force 0.002934 0.000002 NO RMS Force 0.000495 0.000001 NO Maximum Displacement 0.219727 0.000006 NO RMS Displacement 0.050494 0.000004 NO Predicted change in Energy=-1.588679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751916 -1.633892 2.615462 2 9 0 -3.576858 -0.882873 1.745470 3 9 0 -6.913796 -0.953323 -1.526007 4 8 0 -0.772603 0.279234 -1.218175 5 7 0 -2.143056 1.992798 0.793820 6 7 0 1.547490 -1.058882 0.253779 7 7 0 -1.913608 2.730335 -0.314073 8 7 0 -3.739917 3.479974 0.764775 9 7 0 8.600914 0.890380 -1.750089 10 6 0 -1.495891 -0.197676 -0.111309 11 6 0 -0.878073 -1.564648 0.299427 12 6 0 -1.352113 0.812153 1.047490 13 6 0 -2.962741 -0.398780 -0.483570 14 6 0 -0.808249 -2.516764 -0.891495 15 6 0 0.482814 -1.395452 0.907881 16 6 0 -3.935899 -0.736650 0.448787 17 6 0 -3.388286 -0.257842 -1.802170 18 6 0 2.648248 -0.963569 1.073466 19 6 0 -5.266137 -0.927496 0.134729 20 6 0 -4.713178 -0.442134 -2.171235 21 6 0 -3.241017 2.444658 1.414317 22 6 0 2.402657 -1.241466 2.390424 23 6 0 -5.630200 -0.774142 -1.191304 24 6 0 3.935702 -0.577017 0.486858 25 6 0 -2.897533 3.610232 -0.284904 26 6 0 5.120722 -0.607825 1.228954 27 6 0 3.983629 -0.163154 -0.848811 28 6 0 6.321086 -0.230810 0.659428 29 6 0 5.179321 0.214834 -1.428943 30 6 0 6.356679 0.184085 -0.676232 31 6 0 7.595024 0.573540 -1.268568 32 1 0 -1.539032 -1.978396 1.062543 33 1 0 -0.304003 1.097406 1.119215 34 1 0 -1.673866 0.392035 1.994842 35 1 0 -0.120707 -2.121922 -1.634938 36 1 0 -1.790703 -2.636435 -1.345230 37 1 0 -0.453443 -3.494091 -0.569530 38 1 0 -0.998023 1.218584 -1.320312 39 1 0 -2.648730 0.000490 -2.545166 40 1 0 -5.987524 -1.182923 0.895294 41 1 0 -5.036878 -0.331498 -3.195330 42 1 0 -3.625674 1.993799 2.313852 43 1 0 3.086029 -1.231505 3.222019 44 1 0 -3.001824 4.368691 -1.042562 45 1 0 5.110013 -0.936818 2.258475 46 1 0 3.066823 -0.141572 -1.418581 47 1 0 7.232819 -0.258473 1.238335 48 1 0 5.209274 0.535619 -2.460327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.478750 0.000000 3 F 8.739456 4.673616 0.000000 4 O 4.547635 4.242350 6.271220 0.000000 5 N 4.985191 3.351256 6.068047 2.977006 0.000000 6 N 2.557562 5.339950 8.647089 3.056147 4.819184 7 N 5.893528 4.479218 6.327717 2.850822 1.350568 8 N 7.053597 4.474682 5.913993 4.793931 2.182315 9 N 9.329349 12.793026 15.625482 9.408468 11.095931 10 C 3.814529 2.871854 5.650315 1.405610 2.456880 11 C 2.832962 3.136766 6.335289 2.390427 3.807891 12 C 3.587285 2.882669 6.377469 2.398556 1.443559 13 C 4.992812 2.362225 4.123716 2.407498 2.832535 14 C 3.938569 4.157930 6.334403 2.815244 4.995813 15 C 1.745022 4.176748 7.799303 2.983414 4.288174 16 C 5.241673 1.353396 3.579753 3.717152 3.283782 17 C 6.208886 3.607212 3.604050 2.733368 3.654470 18 C 2.534395 6.261793 9.909089 4.300977 5.636923 19 C 6.547518 2.334554 2.339549 4.845451 4.326218 20 C 7.362066 4.101958 2.349543 4.117867 4.618006 21 C 5.832738 3.360790 5.803541 4.208579 1.339669 22 C 1.711604 6.024878 10.110280 5.041507 5.802854 23 C 7.480778 3.585063 1.338563 4.970571 4.874100 24 C 3.972963 7.623399 11.041053 5.080201 6.606775 25 C 7.016512 4.977137 6.204574 4.059787 2.085419 26 C 4.696986 8.717243 12.350660 6.442561 7.727551 27 C 4.960668 8.025538 10.947001 4.791022 6.699451 28 C 6.067154 9.978676 13.433549 7.355675 8.752382 29 C 6.275102 9.378301 12.149794 5.956003 7.856146 30 C 6.749345 10.279990 13.346210 7.150484 8.813512 31 C 8.172305 11.662612 14.591211 8.372953 10.054747 32 H 2.789028 2.412322 6.053054 3.299391 4.025847 33 H 3.288420 3.876246 7.408917 2.520393 2.071166 34 H 3.220865 2.304117 6.454706 3.338934 2.055490 35 H 4.366411 4.990730 6.893733 2.522739 5.188418 36 H 4.812181 3.977155 5.395519 3.090921 5.111701 37 H 3.880387 4.683312 7.007604 3.841951 5.900803 38 H 5.166161 4.523885 6.305225 0.971403 2.525878 39 H 6.392784 4.477870 4.487676 2.314834 3.920947 40 H 6.970108 2.573740 2.602575 5.813781 4.987529 41 H 8.304918 5.181426 2.587687 4.739850 5.448842 42 H 5.693365 2.932692 5.851648 4.853345 2.123359 43 H 2.444977 6.833433 11.073285 6.073442 6.605726 44 H 7.968859 5.973501 6.622769 4.660893 3.123243 45 H 4.427906 8.702172 12.605338 6.940536 7.958321 46 H 4.884600 7.395894 10.014152 3.867614 6.049222 47 H 6.766857 10.839565 14.430908 8.391088 9.652608 48 H 7.094960 9.843626 12.249846 6.114862 8.171267 6 7 8 9 10 6 N 0.000000 7 N 5.163315 0.000000 8 N 6.987060 2.249728 0.000000 9 N 7.587220 10.770457 12.857941 0.000000 10 C 3.183887 2.964599 4.396394 10.286639 0.000000 11 C 2.478152 4.460447 5.818497 10.003943 1.555319 12 C 3.540968 2.418378 3.591490 10.339020 1.543776 13 C 4.617532 3.304658 4.148144 11.704022 1.526652 14 C 2.997762 5.393263 6.877410 10.043813 2.541596 15 C 1.294089 4.925254 6.451489 8.842703 2.527586 16 C 5.496310 4.085535 4.232986 12.831756 2.560827 17 C 5.406522 3.649426 4.547980 12.044171 2.538462 18 C 1.375732 6.031643 7.787748 6.844255 4.377691 19 C 6.815934 4.982028 4.706601 14.112134 3.848107 20 C 6.742184 4.620736 4.995030 13.387233 3.828053 21 C 6.045779 2.197945 1.320108 12.355589 3.514958 22 C 2.308657 6.459075 7.916183 7.752871 4.748352 23 C 7.327250 5.183044 5.049447 14.339020 4.311753 24 C 2.447463 6.767163 8.686285 5.377861 5.477583 25 C 6.469083 1.320295 1.352184 11.906244 4.061391 26 C 3.731274 7.937634 9.769159 4.819861 6.763438 27 C 2.820072 6.590571 8.690754 4.820950 5.529037 28 C 4.861838 8.804900 10.724029 3.501494 7.854952 29 C 4.200488 7.607911 9.748145 3.502399 6.816508 30 C 5.053532 8.660958 10.718238 2.586235 7.882115 31 C 6.446317 9.796780 11.876983 1.159339 9.196671 32 H 3.320576 4.920114 5.892907 10.906846 2.133249 33 H 2.970957 2.703997 4.196161 9.358061 2.147563 34 H 3.938731 3.294877 3.913694 10.947327 2.194381 35 H 2.734993 5.338874 7.087915 9.227887 2.813414 36 H 4.023560 5.466315 6.757367 10.981259 2.749003 37 H 3.257578 6.398501 7.824249 10.129102 3.487552 38 H 3.760884 2.033765 4.120613 9.614157 1.927525 39 H 5.154088 3.601421 4.924754 11.312760 2.700364 40 H 7.563291 5.776933 5.177971 14.970610 4.707305 41 H 7.468557 5.237488 5.647287 13.768482 4.697625 42 H 6.350149 3.221746 2.149746 12.931458 3.901275 43 H 3.347739 7.293593 8.650412 7.722578 5.759677 44 H 7.199675 2.097409 2.145010 12.133540 4.897630 45 H 4.089654 8.330502 10.003022 5.620822 7.056924 46 H 2.438568 5.854270 8.013385 5.639237 4.746627 47 H 5.825201 9.746797 11.601775 3.481699 8.832645 48 H 4.828816 7.756199 9.957837 3.483320 7.142468 11 12 13 14 15 11 C 0.000000 12 C 2.536434 0.000000 13 C 2.513597 2.530736 0.000000 14 C 1.526334 3.890648 3.048622 0.000000 15 C 1.500285 2.874016 3.847250 2.482325 0.000000 16 C 3.171465 3.071349 1.389418 3.840229 4.491081 17 C 3.525000 3.662165 1.392717 3.548049 4.860447 18 C 3.659969 4.376843 5.850345 4.268590 2.214283 19 C 4.437138 4.379394 2.442840 4.842693 5.819552 20 C 4.698110 4.819770 2.431898 4.603292 6.114581 21 C 4.785501 2.523409 3.429949 5.987557 5.373066 22 C 3.903832 4.485435 6.144709 4.765217 2.430523 23 C 5.042806 5.082377 2.785162 5.135936 6.493192 24 C 4.917619 5.495916 6.968645 5.307311 3.573449 25 C 5.585610 3.463068 4.014460 6.501780 6.156813 26 C 6.145329 6.629243 8.265519 6.579745 4.715256 27 C 5.188332 5.746071 6.959955 5.338858 4.106122 28 C 7.330526 7.753473 9.355431 7.645807 5.958485 29 C 6.545673 7.010645 8.219697 6.603141 5.487344 30 C 7.506771 7.924088 9.339616 7.660099 6.285432 31 C 8.878278 9.245124 10.631464 8.961426 7.693984 32 H 1.091055 2.796842 2.629182 2.154565 2.109882 33 H 2.843965 1.088600 3.446212 4.166466 2.622609 34 H 2.708566 1.085127 2.903293 4.188239 3.004640 35 H 2.150797 4.161800 3.517389 1.086887 2.712550 36 H 2.164837 4.220217 2.668938 1.088766 3.432991 37 H 2.158274 4.686801 3.985589 1.088447 2.731961 38 H 3.222472 2.428385 2.678828 3.764668 3.740442 39 H 3.698188 3.904765 2.123252 3.529670 4.866082 40 H 5.158223 5.048814 3.415474 5.638851 6.473839 41 H 5.570426 5.734715 3.414706 5.288133 6.959550 42 H 4.926435 2.858153 3.740251 6.209453 5.508488 43 H 4.936257 5.348105 7.142299 5.808468 3.486954 44 H 6.443273 4.442840 4.800290 7.228007 7.012295 45 H 6.331604 6.803268 8.542695 6.887986 4.842047 46 H 4.531986 5.149572 6.107048 4.575537 3.696180 47 H 8.268870 8.653538 10.340893 8.619445 6.853064 48 H 7.005938 7.445338 8.459462 6.927400 6.116641 16 17 18 19 20 16 C 0.000000 17 C 2.365575 0.000000 18 C 6.617606 6.723621 0.000000 19 C 1.380068 2.779629 7.969945 0.000000 20 C 2.748712 1.387628 8.061673 2.420498 0.000000 21 C 3.396443 4.203687 6.812902 4.136409 4.832909 22 C 6.648465 7.216674 1.368181 7.999822 8.490158 23 C 2.358381 2.380316 8.584741 1.383626 1.382543 24 C 7.873312 7.679996 1.466652 9.215242 9.049132 25 C 4.529004 4.183890 7.315771 5.135888 4.824571 26 C 9.091075 9.039548 2.502770 10.449227 10.406456 27 C 8.045594 7.433909 2.473673 9.333260 8.801199 28 C 10.271610 10.016591 3.768037 11.620001 11.393520 29 C 9.355128 8.588749 3.749268 10.623445 9.942039 30 C 10.394738 9.819745 4.258053 11.703979 11.187892 31 C 11.731500 11.027648 5.684929 13.024278 12.382982 32 H 2.768322 3.819245 4.308515 3.982028 4.784624 33 H 4.123579 4.459147 3.600763 5.449057 5.712974 34 H 2.963276 4.216501 4.622474 4.255067 5.223931 35 H 4.562519 3.765612 4.042814 5.570801 4.919359 36 H 3.380762 2.901512 5.324740 4.146009 3.746745 37 H 4.557187 4.539385 4.327062 5.499583 5.479530 38 H 3.947628 2.850505 4.877218 4.993956 4.157455 39 H 3.341248 1.079686 6.487055 3.859251 2.144222 40 H 2.146554 3.858513 8.640394 1.078936 3.402400 41 H 3.828301 2.159670 8.813813 3.390732 1.079719 42 H 3.321153 4.697646 7.046040 3.996706 5.218471 43 H 7.565922 8.252713 2.209010 8.909684 9.515143 44 H 5.400104 4.704378 8.051950 5.879007 5.229405 45 H 9.227327 9.443036 2.732260 10.591264 10.787127 46 H 7.271815 6.467542 2.657288 8.512853 7.822100 47 H 11.206797 11.047739 4.641404 12.565406 12.424401 48 H 9.680692 8.659145 4.614555 10.890788 9.974700 21 22 23 24 25 21 C 0.000000 22 C 6.811120 0.000000 23 C 4.781017 8.807608 0.000000 24 C 7.841939 2.532840 9.713989 0.000000 25 C 2.088994 7.667357 5.245165 8.051197 0.000000 26 C 8.903409 3.022976 11.021236 1.398544 9.185651 27 C 8.007369 3.762296 9.639312 1.399140 7.868089 28 C 9.958002 4.401347 12.105935 2.416546 10.031366 29 C 9.162878 4.941481 10.857269 2.417418 8.835900 30 C 10.079502 5.202967 12.036145 2.791628 9.875832 31 C 11.318955 6.606295 13.293938 4.218523 10.967354 32 H 4.752252 4.224126 4.823662 5.680492 5.907106 33 H 3.244723 3.796354 6.099965 4.602028 3.874564 34 H 2.646929 4.409405 5.211916 5.889001 4.129333 35 H 6.315690 4.831781 5.689275 4.831480 6.510833 36 H 5.961209 5.786650 4.270079 6.355271 6.431968 37 H 6.853828 4.689665 5.880778 5.374930 7.518377 38 H 3.743324 5.602324 5.044271 5.552629 3.224932 39 H 4.690658 7.170705 3.364843 7.271962 4.266254 40 H 4.579523 8.522557 2.156078 9.950093 5.823680 41 H 5.672830 9.347480 2.136372 9.701855 5.346458 42 H 1.077217 6.842045 4.895481 8.192766 3.145882 43 H 7.537471 1.076405 9.780555 2.937925 8.458365 44 H 3.129757 8.512795 5.777475 8.656121 1.077118 45 H 9.049126 2.727635 11.281827 2.155710 9.553284 46 H 7.382597 4.019875 8.722959 2.138986 7.136862 47 H 10.818462 5.062020 13.100623 3.396640 10.950396 48 H 9.490244 5.879193 10.991820 3.397918 8.939018 26 27 28 29 30 26 C 0.000000 27 C 2.409942 0.000000 28 C 1.381077 2.782636 0.000000 29 C 2.782916 1.381704 2.421470 0.000000 30 C 2.405088 2.404521 1.399068 1.397745 0.000000 31 C 3.708829 3.709594 2.446848 2.447450 1.426897 32 H 6.801358 6.119490 8.062134 7.493599 8.369105 33 H 5.687485 4.883229 6.772544 6.110555 6.958625 34 H 6.910335 6.356246 8.129608 7.662890 8.465668 35 H 6.161732 4.615229 7.094865 5.795960 6.942140 36 H 7.649149 6.301306 8.695217 7.531133 8.647700 37 H 6.529655 5.555245 7.619290 6.798731 7.740680 38 H 6.875577 5.191182 7.719421 6.259304 7.454976 39 H 8.659008 6.847816 9.527881 7.910138 9.199131 40 H 11.128126 10.173777 12.347632 11.491485 12.518696 41 H 11.082756 9.322234 11.994692 10.382164 11.680104 42 H 9.189390 8.518004 10.325892 9.731452 10.576533 43 H 2.915692 4.303338 4.246629 5.301435 5.281800 44 H 9.792918 8.328969 10.534174 9.183406 10.258007 45 H 1.080862 3.394484 2.126522 3.863697 3.379809 46 H 3.383095 1.079647 3.862164 2.142377 3.388257 47 H 2.140815 3.862965 1.080350 3.399301 2.151522 48 H 3.863432 2.141839 3.399472 1.080534 2.150142 31 32 33 34 35 31 C 0.000000 32 H 9.766137 0.000000 33 H 8.268649 3.314975 0.000000 34 H 9.828282 2.550745 1.772230 0.000000 35 H 8.181212 3.051008 4.240640 4.680554 0.000000 36 H 9.919762 2.508731 4.714375 4.510140 1.771311 37 H 9.045004 2.477802 4.894491 4.813254 1.768801 38 H 8.617379 4.023850 2.539220 3.482843 3.468091 39 H 10.338887 4.261806 4.486498 4.659973 3.424040 40 H 13.865535 4.522149 6.128006 4.721985 6.457812 41 H 12.810014 5.751234 6.561796 6.226655 5.459779 42 H 11.864019 4.658130 3.642002 2.544989 6.694542 43 H 6.614726 5.158718 4.619300 5.176722 5.887787 44 H 11.258217 6.845199 4.759499 5.177170 7.125995 45 H 4.571268 6.835563 5.894704 6.917830 6.627485 46 H 4.586774 5.544709 4.397492 5.866032 3.758848 47 H 2.666084 8.940604 7.658738 8.962394 8.111873 48 H 2.667120 8.016890 6.597344 8.200413 6.012694 36 37 38 39 40 36 H 0.000000 37 H 1.767923 0.000000 38 H 3.935750 4.803077 0.000000 39 H 3.021494 4.575426 2.389321 0.000000 40 H 4.974530 6.173594 5.964165 4.938095 0.000000 41 H 4.390132 6.156679 4.714955 2.497235 4.285074 42 H 6.180216 6.963755 4.551116 5.342074 4.205021 43 H 6.827599 5.658888 6.581428 8.225917 9.367250 44 H 7.115491 8.278971 3.743733 4.632891 6.594704 45 H 7.968391 6.744575 7.400106 9.173418 11.183655 46 H 5.461252 4.934830 4.287500 5.827257 9.403171 47 H 9.682637 8.533242 8.745006 10.584278 13.257064 48 H 7.765632 7.202781 6.347961 7.876661 11.814477 41 42 43 44 45 41 H 0.000000 42 H 6.144069 0.000000 43 H 10.391054 7.501621 0.000000 44 H 5.555865 4.158704 9.306493 0.000000 45 H 11.535588 9.214326 2.260922 10.239491 0.000000 46 H 8.298366 7.954897 4.766916 7.570491 4.281095 47 H 13.046386 11.141649 4.698687 11.461285 2.450948 48 H 10.309014 10.147679 6.318224 9.171948 4.944190 46 47 48 46 H 0.000000 47 H 4.942508 0.000000 48 H 2.476675 4.290153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2858476 0.0627721 0.0606273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.5287003882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.4888941459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.006389 -0.004394 -0.007700 Rot= 1.000000 0.000574 0.000122 -0.000343 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1508 407. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2706 39. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55588598 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000030143 0.000021627 -0.000348155 2 9 0.000089654 0.000199913 -0.000482222 3 9 -0.000667275 -0.000110848 -0.000165310 4 8 0.000593489 -0.000500370 0.000223763 5 7 -0.000120711 0.000903339 -0.000467063 6 7 0.000650061 0.000246675 -0.000416002 7 7 0.000442530 -0.000580940 -0.000519557 8 7 -0.001038520 0.000976468 0.000297146 9 7 0.000116708 0.000022214 -0.000025187 10 6 -0.000307496 -0.000566584 0.000325564 11 6 -0.000174043 0.000456988 -0.000160531 12 6 0.000504777 -0.000477949 -0.000418956 13 6 -0.000104959 0.000234243 -0.000231944 14 6 0.000113874 0.000226668 0.000162166 15 6 -0.000316861 0.000207325 0.000578923 16 6 0.000345663 -0.000092405 0.000742796 17 6 0.000213606 0.000365951 0.000409322 18 6 -0.000209598 -0.000221581 -0.000372687 19 6 -0.000416035 -0.000057640 -0.000203376 20 6 -0.000499974 -0.000025864 -0.000062279 21 6 0.000455190 -0.000270896 -0.001115113 22 6 -0.000183745 0.000030019 0.000201730 23 6 0.001093147 0.000208635 0.000309400 24 6 -0.000276379 0.000060614 -0.000249332 25 6 0.000008483 -0.001091783 0.001435570 26 6 -0.000090924 -0.000022127 0.000045707 27 6 -0.000107646 -0.000271124 0.000688132 28 6 0.000209446 0.000102909 -0.000233376 29 6 0.000248524 0.000121488 -0.000240545 30 6 -0.000061731 -0.000084434 0.000274901 31 6 -0.000079042 0.000005530 -0.000073892 32 1 0.000011808 0.000068370 -0.000189999 33 1 -0.000012379 0.000006157 0.000071790 34 1 -0.000322084 -0.000183602 0.000244590 35 1 0.000060118 0.000005514 -0.000238725 36 1 0.000105635 -0.000008460 0.000052758 37 1 0.000101607 -0.000004066 -0.000038443 38 1 0.000023008 0.000100088 0.000250488 39 1 -0.000221807 -0.000242395 -0.000176793 40 1 0.000063653 -0.000021906 -0.000006996 41 1 0.000103691 0.000006719 0.000043730 42 1 -0.000107392 0.000323038 0.000013830 43 1 -0.000132905 0.000017880 0.000021280 44 1 -0.000021164 -0.000094083 0.000128154 45 1 0.000020641 0.000034361 -0.000062014 46 1 -0.000059903 0.000015552 -0.000091189 47 1 -0.000050089 -0.000006016 -0.000024563 48 1 -0.000022795 -0.000033208 0.000092509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001435570 RMS 0.000353947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001284707 RMS 0.000272319 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= -1.01D-04 DEPred=-1.59D-04 R= 6.34D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 5.0454D-01 4.9222D-01 Trust test= 6.34D-01 RLast= 1.64D-01 DXMaxT set to 4.92D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00276 0.00410 0.00434 0.00782 Eigenvalues --- 0.01134 0.01206 0.01296 0.01457 0.01652 Eigenvalues --- 0.01720 0.01721 0.01739 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 0.02336 0.02411 Eigenvalues --- 0.02516 0.02568 0.02593 0.03900 0.04445 Eigenvalues --- 0.04803 0.04941 0.05455 0.05666 0.05762 Eigenvalues --- 0.05829 0.06411 0.07025 0.09205 0.12616 Eigenvalues --- 0.14886 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 0.16048 0.16732 Eigenvalues --- 0.16806 0.17424 0.18111 0.21576 0.22013 Eigenvalues --- 0.22382 0.22487 0.23253 0.23632 0.23774 Eigenvalues --- 0.23869 0.24113 0.24538 0.24634 0.24772 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26674 0.28037 0.29687 0.29773 Eigenvalues --- 0.30126 0.30365 0.32707 0.33388 0.34559 Eigenvalues --- 0.34936 0.34947 0.34974 0.35183 0.35467 Eigenvalues --- 0.35817 0.35926 0.35938 0.35994 0.36014 Eigenvalues --- 0.36052 0.36145 0.36225 0.36328 0.36422 Eigenvalues --- 0.36498 0.39083 0.41305 0.42132 0.42882 Eigenvalues --- 0.43399 0.43708 0.45012 0.45991 0.46251 Eigenvalues --- 0.47310 0.47385 0.47730 0.47980 0.48078 Eigenvalues --- 0.48332 0.48817 0.48893 0.49694 0.52257 Eigenvalues --- 0.53078 0.53589 0.55666 0.56873 0.59664 Eigenvalues --- 0.61760 0.65823 1.28375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.05570368D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.64073 0.35927 Iteration 1 RMS(Cart)= 0.03597497 RMS(Int)= 0.00016696 Iteration 2 RMS(Cart)= 0.00041155 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29761 -0.00040 0.00084 -0.00240 -0.00156 3.29605 R2 3.23446 -0.00029 0.00091 -0.00222 -0.00131 3.23315 R3 2.55755 -0.00046 0.00082 -0.00204 -0.00123 2.55632 R4 2.52952 0.00070 -0.00128 0.00310 0.00182 2.53134 R5 2.65622 -0.00019 -0.00154 0.00235 0.00081 2.65703 R6 1.83569 0.00006 0.00006 -0.00001 0.00005 1.83573 R7 2.55220 -0.00077 -0.00076 0.00029 -0.00047 2.55173 R8 2.72793 0.00040 -0.00050 0.00162 0.00111 2.72905 R9 2.53161 0.00011 0.00118 -0.00189 -0.00071 2.53090 R10 2.44547 0.00044 -0.00105 0.00230 0.00125 2.44672 R11 2.59976 -0.00033 -0.00088 0.00105 0.00017 2.59993 R12 2.49500 0.00024 0.00039 -0.00040 -0.00001 2.49499 R13 2.49464 -0.00023 -0.00175 0.00274 0.00099 2.49564 R14 2.55526 -0.00028 -0.00086 0.00109 0.00023 2.55549 R15 2.19083 0.00012 -0.00033 0.00065 0.00031 2.19114 R16 2.93913 -0.00106 -0.00060 -0.00184 -0.00244 2.93669 R17 2.91731 -0.00061 -0.00057 -0.00059 -0.00117 2.91615 R18 2.88495 -0.00010 -0.00010 -0.00008 -0.00018 2.88477 R19 2.88435 -0.00008 -0.00024 0.00022 -0.00002 2.88433 R20 2.83513 -0.00035 -0.00058 0.00021 -0.00037 2.83476 R21 2.06179 -0.00016 0.00052 -0.00125 -0.00073 2.06107 R22 2.05716 -0.00001 0.00019 -0.00034 -0.00015 2.05701 R23 2.05059 0.00038 0.00034 0.00021 0.00055 2.05114 R24 2.62562 -0.00011 -0.00022 0.00022 -0.00000 2.62562 R25 2.63185 -0.00010 -0.00038 0.00050 0.00012 2.63198 R26 2.05392 0.00020 -0.00001 0.00043 0.00043 2.05434 R27 2.05747 -0.00012 0.00007 -0.00038 -0.00030 2.05717 R28 2.05687 0.00003 0.00012 -0.00015 -0.00003 2.05684 R29 2.60795 0.00012 -0.00007 0.00031 0.00023 2.60819 R30 2.62224 0.00021 -0.00013 0.00056 0.00042 2.62266 R31 2.04031 -0.00009 0.00011 -0.00037 -0.00026 2.04005 R32 2.58549 0.00023 0.00008 0.00017 0.00025 2.58574 R33 2.77157 -0.00020 -0.00017 -0.00011 -0.00028 2.77129 R34 2.61467 -0.00021 -0.00003 -0.00027 -0.00031 2.61437 R35 2.03889 -0.00004 -0.00011 0.00011 -0.00001 2.03889 R36 2.61263 -0.00015 -0.00006 -0.00012 -0.00018 2.61245 R37 2.04037 -0.00007 -0.00009 0.00000 -0.00008 2.04029 R38 2.03565 -0.00009 0.00003 -0.00024 -0.00021 2.03544 R39 2.03411 -0.00007 -0.00019 0.00019 0.00000 2.03411 R40 2.64287 0.00006 -0.00065 0.00123 0.00057 2.64344 R41 2.64399 -0.00047 -0.00086 0.00072 -0.00014 2.64385 R42 2.03546 -0.00015 -0.00021 0.00006 -0.00015 2.03531 R43 2.60986 0.00020 0.00014 0.00006 0.00020 2.61006 R44 2.04253 -0.00007 0.00033 -0.00071 -0.00038 2.04215 R45 2.61104 0.00024 0.00028 -0.00012 0.00016 2.61120 R46 2.04024 0.00010 0.00035 -0.00040 -0.00005 2.04018 R47 2.64386 -0.00021 -0.00066 0.00082 0.00016 2.64402 R48 2.04157 -0.00005 0.00007 -0.00024 -0.00016 2.04140 R49 2.64136 -0.00006 -0.00044 0.00067 0.00023 2.64159 R50 2.04191 -0.00010 0.00002 -0.00024 -0.00022 2.04169 R51 2.69644 0.00008 0.00069 -0.00105 -0.00036 2.69609 A1 1.55954 -0.00006 -0.00089 0.00132 0.00042 1.55996 A2 1.86657 -0.00032 -0.00026 -0.00105 -0.00131 1.86527 A3 2.09174 -0.00000 -0.00048 0.00071 0.00023 2.09197 A4 1.91239 0.00010 -0.00047 0.00089 0.00042 1.91281 A5 2.26989 -0.00011 0.00072 -0.00170 -0.00097 2.26892 A6 1.95535 -0.00037 0.00048 -0.00183 -0.00136 1.95399 A7 1.79180 -0.00079 -0.00152 0.00016 -0.00137 1.79043 A8 1.79473 -0.00123 -0.00194 -0.00053 -0.00247 1.79226 A9 1.87733 -0.00062 -0.00157 0.00025 -0.00133 1.87600 A10 1.89782 0.00009 -0.00061 0.00042 -0.00018 1.89764 A11 1.92527 0.00066 0.00117 0.00323 0.00440 1.92966 A12 1.91738 0.00030 0.00044 -0.00114 -0.00070 1.91668 A13 1.90740 0.00046 0.00049 0.00185 0.00233 1.90974 A14 1.93766 -0.00089 0.00003 -0.00447 -0.00444 1.93322 A15 1.93946 0.00024 -0.00109 0.00267 0.00158 1.94105 A16 1.94798 -0.00024 -0.00136 0.00056 -0.00079 1.94719 A17 1.85185 -0.00005 0.00064 -0.00122 -0.00059 1.85126 A18 1.92334 -0.00006 -0.00089 0.00095 0.00007 1.92342 A19 1.91441 0.00006 0.00220 -0.00202 0.00017 1.91458 A20 1.88453 0.00006 0.00068 -0.00120 -0.00052 1.88401 A21 1.93057 -0.00059 0.00001 -0.00236 -0.00235 1.92821 A22 1.90160 0.00023 0.00101 -0.00050 0.00051 1.90211 A23 1.88347 0.00010 0.00021 -0.00112 -0.00092 1.88255 A24 1.88655 0.00017 -0.00149 0.00364 0.00215 1.88870 A25 1.95460 0.00013 -0.00028 0.00034 0.00006 1.95466 A26 1.90648 -0.00003 0.00061 -0.00003 0.00058 1.90706 A27 2.14287 -0.00128 0.00063 -0.00490 -0.00428 2.13859 A28 2.10728 0.00120 -0.00054 0.00447 0.00393 2.11121 A29 2.03301 0.00008 -0.00010 0.00047 0.00037 2.03338 A30 1.91349 0.00017 -0.00187 0.00401 0.00214 1.91563 A31 1.93098 -0.00002 0.00003 -0.00015 -0.00012 1.93086 A32 1.92221 0.00001 0.00059 -0.00095 -0.00036 1.92184 A33 1.90253 -0.00008 0.00052 -0.00130 -0.00077 1.90176 A34 1.89897 -0.00009 0.00025 -0.00084 -0.00059 1.89839 A35 1.89518 0.00001 0.00050 -0.00084 -0.00034 1.89485 A36 1.98589 0.00027 0.00037 0.00020 0.00058 1.98646 A37 2.11921 -0.00038 0.00027 -0.00162 -0.00135 2.11785 A38 2.17806 0.00011 -0.00067 0.00147 0.00080 2.17886 A39 2.07531 -0.00034 0.00016 -0.00128 -0.00112 2.07419 A40 2.04744 0.00028 -0.00015 0.00109 0.00094 2.04838 A41 2.16041 0.00005 -0.00001 0.00018 0.00017 2.16058 A42 2.12953 -0.00015 -0.00007 -0.00034 -0.00041 2.12911 A43 2.05608 0.00037 -0.00122 0.00368 0.00246 2.05854 A44 2.09758 -0.00021 0.00129 -0.00334 -0.00205 2.09552 A45 1.99964 0.00013 -0.00030 0.00088 0.00057 2.00021 A46 2.07410 -0.00020 -0.00143 0.00187 0.00045 2.07454 A47 2.20942 0.00007 0.00172 -0.00274 -0.00102 2.20840 A48 2.04473 -0.00015 0.00044 -0.00126 -0.00082 2.04391 A49 2.11389 0.00003 0.00022 -0.00032 -0.00010 2.11379 A50 2.12456 0.00012 -0.00066 0.00158 0.00092 2.12548 A51 2.06767 -0.00000 0.00057 -0.00096 -0.00039 2.06728 A52 2.12340 -0.00009 0.00042 -0.00114 -0.00072 2.12267 A53 2.09212 0.00009 -0.00098 0.00210 0.00111 2.09323 A54 1.92449 0.00069 0.00152 -0.00040 0.00112 1.92561 A55 2.13917 -0.00004 -0.00033 0.00086 0.00053 2.13969 A56 2.21953 -0.00065 -0.00119 -0.00045 -0.00165 2.21787 A57 1.92436 0.00003 0.00035 -0.00057 -0.00023 1.92413 A58 2.10928 -0.00013 0.00022 -0.00089 -0.00067 2.10861 A59 2.24953 0.00009 -0.00057 0.00148 0.00092 2.25044 A60 2.06817 -0.00010 0.00029 -0.00079 -0.00050 2.06767 A61 2.08399 -0.00007 0.00053 -0.00112 -0.00059 2.08340 A62 2.13102 0.00017 -0.00082 0.00191 0.00109 2.13211 A63 2.12441 0.00023 0.00149 -0.00189 -0.00040 2.12401 A64 2.08271 -0.00015 -0.00136 0.00193 0.00057 2.08328 A65 2.07606 -0.00008 -0.00014 -0.00003 -0.00017 2.07589 A66 2.00118 0.00123 0.00238 -0.00016 0.00222 2.00339 A67 2.12456 -0.00057 -0.00090 -0.00023 -0.00113 2.12343 A68 2.15743 -0.00065 -0.00148 0.00040 -0.00108 2.15635 A69 2.10787 0.00004 0.00015 -0.00012 0.00003 2.10790 A70 2.09870 0.00000 -0.00046 0.00083 0.00037 2.09907 A71 2.07658 -0.00004 0.00031 -0.00071 -0.00040 2.07618 A72 2.10759 0.00010 -0.00053 0.00121 0.00068 2.10827 A73 2.07216 -0.00000 -0.00129 0.00229 0.00101 2.07317 A74 2.10343 -0.00010 0.00182 -0.00350 -0.00169 2.10174 A75 2.09065 -0.00001 0.00066 -0.00115 -0.00049 2.09016 A76 2.10080 -0.00000 0.00082 -0.00146 -0.00064 2.10015 A77 2.09173 0.00002 -0.00149 0.00262 0.00113 2.09286 A78 2.09071 -0.00001 0.00128 -0.00226 -0.00098 2.08973 A79 2.10131 -0.00002 0.00019 -0.00039 -0.00021 2.10110 A80 2.09117 0.00003 -0.00146 0.00265 0.00119 2.09236 A81 2.09348 -0.00004 -0.00142 0.00235 0.00093 2.09441 A82 2.09362 0.00008 0.00043 -0.00052 -0.00009 2.09353 A83 2.09609 -0.00004 0.00099 -0.00183 -0.00084 2.09524 A84 3.14195 -0.00007 -0.00057 -0.00191 -0.00248 3.13947 A85 3.14121 0.00002 -0.00001 0.00072 0.00070 3.14192 D1 0.00389 0.00005 0.00047 0.00160 0.00207 0.00596 D2 -3.12904 -0.00001 0.00301 -0.00557 -0.00256 -3.13161 D3 -0.00226 -0.00010 -0.00086 -0.00237 -0.00322 -0.00548 D4 3.13342 -0.00002 -0.00068 0.00017 -0.00051 3.13290 D5 -2.88398 0.00028 0.00809 -0.00666 0.00143 -2.88255 D6 -0.80842 0.00034 0.00740 -0.00765 -0.00025 -0.80867 D7 1.32028 -0.00028 0.00778 -0.01088 -0.00310 1.31718 D8 3.02391 0.00004 0.00002 0.00116 0.00118 3.02509 D9 0.01314 0.00014 0.00160 0.00199 0.00360 0.01674 D10 -1.03001 0.00009 0.00245 0.00255 0.00500 -1.02501 D11 1.04140 0.00008 0.00125 0.00529 0.00654 1.04794 D12 3.10951 0.00023 0.00265 0.00435 0.00699 3.11650 D13 1.95031 -0.00001 0.00036 0.00180 0.00216 1.95247 D14 -2.26146 -0.00002 -0.00084 0.00455 0.00371 -2.25776 D15 -0.19336 0.00013 0.00056 0.00360 0.00416 -0.18920 D16 -0.01922 -0.00018 -0.00181 -0.00260 -0.00441 -0.02363 D17 3.12146 0.00002 -0.00207 0.00385 0.00178 3.12325 D18 -3.01246 -0.00008 0.00012 -0.00193 -0.00181 -3.01426 D19 0.12823 0.00012 -0.00014 0.00453 0.00439 0.13262 D20 -0.00434 0.00002 0.00007 -0.00034 -0.00027 -0.00461 D21 3.12825 0.00007 -0.00257 0.00710 0.00454 3.13278 D22 0.00257 -0.00010 -0.00077 -0.00158 -0.00234 0.00023 D23 -3.13102 -0.00007 0.00036 -0.00248 -0.00212 -3.13314 D24 -0.00317 -0.00007 -0.00098 -0.00077 -0.00175 -0.00492 D25 3.13217 -0.00004 -0.00082 0.00003 -0.00079 3.13139 D26 0.01598 0.00012 0.00110 0.00196 0.00306 0.01904 D27 -3.12465 -0.00010 0.00138 -0.00487 -0.00349 -3.12814 D28 -0.00788 -0.00003 -0.00005 -0.00071 -0.00075 -0.00864 D29 3.14010 -0.00005 -0.00022 -0.00152 -0.00174 3.13836 D30 -0.92524 -0.00005 0.01616 0.00757 0.02374 -0.90150 D31 1.22935 -0.00014 0.01326 0.01116 0.02441 1.25376 D32 -3.00519 -0.00022 0.01373 0.00929 0.02302 -2.98217 D33 -2.98822 0.00003 0.01756 0.00755 0.02511 -2.96310 D34 -0.83363 -0.00005 0.01465 0.01114 0.02579 -0.80784 D35 1.21502 -0.00014 0.01513 0.00927 0.02439 1.23942 D36 1.16508 0.00064 0.01693 0.01264 0.02956 1.19464 D37 -2.96352 0.00056 0.01402 0.01622 0.03024 -2.93328 D38 -0.91487 0.00047 0.01449 0.01435 0.02884 -0.88602 D39 1.28837 0.00037 0.00477 0.00035 0.00512 1.29349 D40 -0.79216 0.00034 0.00445 0.00010 0.00455 -0.78761 D41 -2.89311 0.00018 0.00485 -0.00247 0.00238 -2.89073 D42 -2.94457 -0.00015 0.00277 0.00025 0.00301 -2.94156 D43 1.25809 -0.00018 0.00245 -0.00001 0.00244 1.26054 D44 -0.84285 -0.00034 0.00285 -0.00258 0.00027 -0.84259 D45 -0.83278 0.00005 0.00369 -0.00111 0.00258 -0.83020 D46 -2.91331 0.00002 0.00338 -0.00136 0.00202 -2.91129 D47 1.26893 -0.00014 0.00377 -0.00394 -0.00016 1.26877 D48 -3.02800 0.00007 0.01175 -0.01109 0.00067 -3.02733 D49 0.12217 -0.00003 0.01188 -0.01621 -0.00432 0.11785 D50 1.19464 0.00015 0.01268 -0.01442 -0.00175 1.19289 D51 -1.93837 0.00005 0.01281 -0.01955 -0.00675 -1.94511 D52 -0.92301 0.00004 0.01179 -0.01135 0.00044 -0.92257 D53 2.22717 -0.00006 0.01192 -0.01647 -0.00456 2.22261 D54 1.13642 -0.00014 -0.00262 -0.00331 -0.00593 1.13049 D55 -0.96244 -0.00014 -0.00209 -0.00419 -0.00627 -0.96872 D56 -3.05779 -0.00014 -0.00311 -0.00243 -0.00554 -3.06334 D57 -1.03220 0.00005 0.00052 -0.00661 -0.00609 -1.03829 D58 -3.13107 0.00005 0.00105 -0.00748 -0.00643 -3.13750 D59 1.05677 0.00005 0.00002 -0.00572 -0.00570 1.05107 D60 -3.10468 -0.00003 -0.00113 -0.00446 -0.00560 -3.11028 D61 1.07964 -0.00003 -0.00060 -0.00534 -0.00594 1.07370 D62 -1.01571 -0.00003 -0.00163 -0.00358 -0.00521 -1.02092 D63 1.88840 -0.00017 -0.00086 -0.00780 -0.00866 1.87973 D64 -1.24354 -0.00023 0.00196 -0.01579 -0.01383 -1.25737 D65 -2.23108 -0.00008 -0.00386 -0.00327 -0.00713 -2.23822 D66 0.92016 -0.00014 -0.00103 -0.01126 -0.01229 0.90787 D67 -0.14042 -0.00000 -0.00129 -0.00591 -0.00720 -0.14762 D68 3.01082 -0.00006 0.00154 -0.01390 -0.01236 2.99846 D69 0.01110 -0.00001 0.00090 -0.00284 -0.00193 0.00916 D70 -3.13788 -0.00007 0.00036 -0.00382 -0.00344 -3.14132 D71 -3.13874 0.00009 0.00077 0.00210 0.00287 -3.13587 D72 -0.00453 0.00003 0.00024 0.00112 0.00136 -0.00317 D73 3.13494 0.00007 -0.00042 0.00416 0.00376 3.13870 D74 -0.00380 0.00017 0.00066 0.00549 0.00616 0.00236 D75 0.00141 -0.00001 -0.00030 -0.00062 -0.00092 0.00049 D76 -3.13733 0.00008 0.00078 0.00070 0.00148 -3.13585 D77 3.13902 -0.00009 -0.00071 -0.00177 -0.00248 3.13655 D78 -0.00005 -0.00007 -0.00025 -0.00193 -0.00218 -0.00223 D79 0.00470 -0.00003 -0.00019 -0.00079 -0.00098 0.00372 D80 -3.13437 -0.00001 0.00028 -0.00096 -0.00068 -3.13506 D81 0.00125 0.00000 0.00031 -0.00015 0.00016 0.00141 D82 -3.14150 0.00003 0.00018 0.00098 0.00115 -3.14035 D83 3.13993 -0.00009 -0.00080 -0.00150 -0.00228 3.13765 D84 -0.00282 -0.00006 -0.00093 -0.00037 -0.00129 -0.00412 D85 0.00039 0.00013 0.00110 0.00274 0.00385 0.00424 D86 -3.13468 0.00005 0.00091 -0.00004 0.00086 -3.13381 D87 3.13326 0.00010 -0.00015 0.00376 0.00361 3.13687 D88 -0.00181 0.00002 -0.00035 0.00097 0.00063 -0.00119 D89 -3.01310 -0.00004 0.00026 -0.00311 -0.00285 -3.01595 D90 0.13103 -0.00008 0.00037 -0.00478 -0.00441 0.12662 D91 0.13755 -0.00001 0.00156 -0.00416 -0.00260 0.13495 D92 -3.00150 -0.00005 0.00166 -0.00583 -0.00417 -3.00566 D93 3.14137 -0.00001 -0.00033 0.00040 0.00007 3.14143 D94 -0.00174 0.00001 0.00019 -0.00007 0.00012 -0.00161 D95 -0.00276 -0.00002 -0.00079 0.00056 -0.00023 -0.00299 D96 3.13732 -0.00000 -0.00027 0.00010 -0.00018 3.13715 D97 3.13897 0.00002 0.00027 0.00005 0.00032 3.13929 D98 -0.00110 -0.00000 -0.00026 0.00052 0.00026 -0.00084 D99 -0.00148 -0.00001 0.00040 -0.00106 -0.00065 -0.00213 D100 -3.14155 -0.00003 -0.00012 -0.00059 -0.00071 3.14093 D101 -3.13378 -0.00004 0.00027 -0.00203 -0.00176 -3.13554 D102 0.01701 -0.00003 0.00084 -0.00273 -0.00190 0.01512 D103 0.00528 -0.00001 0.00016 -0.00036 -0.00019 0.00508 D104 -3.12711 0.00000 0.00073 -0.00107 -0.00033 -3.12745 D105 3.13503 0.00004 -0.00037 0.00215 0.00178 3.13681 D106 -0.00340 0.00002 -0.00041 0.00169 0.00128 -0.00211 D107 -0.00409 0.00000 -0.00027 0.00053 0.00026 -0.00383 D108 3.14067 -0.00001 -0.00031 0.00007 -0.00024 3.14043 D109 -0.00291 0.00000 0.00005 -0.00012 -0.00007 -0.00298 D110 -3.14007 0.00001 0.00021 -0.00004 0.00017 -3.13990 D111 3.12959 -0.00001 -0.00051 0.00058 0.00007 3.12966 D112 -0.00757 0.00000 -0.00036 0.00067 0.00031 -0.00726 D113 0.00057 0.00000 0.00016 -0.00022 -0.00006 0.00051 D114 -3.13916 -0.00001 -0.00001 -0.00038 -0.00039 -3.13955 D115 3.13893 0.00002 0.00019 0.00026 0.00046 3.13939 D116 -0.00080 0.00000 0.00002 0.00010 0.00012 -0.00067 D117 -0.00070 0.00001 -0.00016 0.00044 0.00028 -0.00042 D118 -3.14086 0.00002 0.00004 0.00061 0.00065 -3.14021 D119 3.13649 -0.00000 -0.00031 0.00035 0.00003 3.13652 D120 -0.00368 0.00001 -0.00011 0.00052 0.00041 -0.00327 D121 0.00186 -0.00001 0.00006 -0.00027 -0.00021 0.00165 D122 -3.14116 -0.00002 -0.00014 -0.00044 -0.00059 3.14144 D123 -3.14158 0.00001 0.00023 -0.00012 0.00012 -3.14146 D124 -0.00142 -0.00001 0.00003 -0.00029 -0.00026 -0.00168 Item Value Threshold Converged? Maximum Force 0.001285 0.000002 NO RMS Force 0.000272 0.000001 NO Maximum Displacement 0.169871 0.000006 NO RMS Displacement 0.036017 0.000004 NO Predicted change in Energy=-5.320927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.734543 -1.628888 2.590347 2 9 0 -3.533707 -0.881184 1.754996 3 9 0 -6.948539 -0.938482 -1.436116 4 8 0 -0.789123 0.274221 -1.259728 5 7 0 -2.137595 1.986538 0.769001 6 7 0 1.552347 -1.053162 0.236171 7 7 0 -1.933250 2.719099 -0.346777 8 7 0 -3.740976 3.468395 0.766592 9 7 0 8.632668 0.874574 -1.694383 10 6 0 -1.497813 -0.201256 -0.142309 11 6 0 -0.873005 -1.565823 0.260897 12 6 0 -1.337423 0.809322 1.012830 13 6 0 -2.971638 -0.399882 -0.486927 14 6 0 -0.786412 -2.508853 -0.936123 15 6 0 0.481508 -1.390282 0.881176 16 6 0 -3.923687 -0.734950 0.467962 17 6 0 -3.427554 -0.254786 -1.794952 18 6 0 2.644746 -0.957706 1.067098 19 6 0 -5.261804 -0.920954 0.185513 20 6 0 -4.761759 -0.433688 -2.132625 21 6 0 -3.225674 2.435382 1.408014 22 6 0 2.385937 -1.232915 2.382227 23 6 0 -5.655859 -0.764077 -1.131332 24 6 0 3.938745 -0.573491 0.493883 25 6 0 -2.919120 3.596033 -0.299705 26 6 0 5.115106 -0.601507 1.250299 27 6 0 4.003139 -0.166651 -0.843175 28 6 0 6.322655 -0.228771 0.693018 29 6 0 5.205785 0.207061 -1.411785 30 6 0 6.373905 0.178724 -0.644498 31 6 0 7.619322 0.563002 -1.224810 32 1 0 -1.535949 -1.990085 1.015925 33 1 0 -0.289573 1.098758 1.068659 34 1 0 -1.644312 0.389657 1.965631 35 1 0 -0.101191 -2.102082 -1.675598 36 1 0 -1.765428 -2.637976 -1.394293 37 1 0 -0.420934 -3.483772 -0.618887 38 1 0 -1.016180 1.213530 -1.358806 39 1 0 -2.706345 0.000054 -2.556753 40 1 0 -5.965593 -1.174959 0.962853 41 1 0 -5.108518 -0.320811 -3.148849 42 1 0 -3.589873 1.988522 2.317870 43 1 0 3.060248 -1.221710 3.221172 44 1 0 -3.040900 4.351038 -1.058090 45 1 0 5.092216 -0.924688 2.281249 46 1 0 3.093887 -0.147016 -1.424941 47 1 0 7.227005 -0.254621 1.283316 48 1 0 5.247566 0.521933 -2.444456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.413029 0.000000 3 F 8.701655 4.674137 0.000000 4 O 4.557023 4.237483 6.280141 0.000000 5 N 4.963646 3.338434 6.046773 2.977607 0.000000 6 N 2.557813 5.310777 8.664570 3.079309 4.810338 7 N 5.886323 4.465529 6.302197 2.849549 1.350320 8 N 7.024146 4.465281 5.878856 4.798141 2.183285 9 N 9.327734 12.767207 15.688464 9.450899 11.104202 10 C 3.806436 2.864774 5.650474 1.406039 2.454841 11 C 2.830993 3.127362 6.339205 2.388535 3.804816 12 C 3.567418 2.869196 6.366850 2.398225 1.444149 13 C 4.971503 2.360888 4.123929 2.411433 2.822762 14 C 3.940004 4.176009 6.378704 2.801826 4.994165 15 C 1.744197 4.140615 7.796125 2.994753 4.274950 16 C 5.196417 1.352747 3.580037 3.718714 3.269135 17 C 6.200165 3.606351 3.604656 2.743653 3.641617 18 C 2.533703 6.217100 9.914513 4.327033 5.623897 19 C 6.499274 2.334775 2.339886 4.849953 4.307511 20 C 7.344678 4.101458 2.349883 4.128550 4.600343 21 C 5.796508 3.348864 5.773366 4.210017 1.339296 22 C 1.710909 5.963163 10.089543 5.061255 5.781844 23 C 7.445537 3.584429 1.339527 4.977918 4.853383 24 C 3.971893 7.584366 11.063050 5.113365 6.599344 25 C 7.000103 4.964371 6.171667 4.061153 2.084079 26 C 4.694739 8.668039 12.363734 6.475111 7.715653 27 C 4.960940 8.004067 10.994843 4.830493 6.704025 28 C 6.065243 9.934853 13.459624 7.392131 8.745810 29 C 6.275330 9.359033 12.208213 5.997212 7.864324 30 C 6.747895 10.248987 13.392622 7.190034 8.815430 31 C 8.170678 11.634215 14.646559 8.413475 10.059780 32 H 2.786467 2.401442 6.034443 3.295971 4.029452 33 H 3.287004 3.862076 7.400410 2.520079 2.071987 34 H 3.181782 2.286748 6.439772 3.338804 2.055549 35 H 4.372716 5.004171 6.949640 2.508589 5.180716 36 H 4.810974 4.016360 5.454784 3.074439 5.119031 37 H 3.882641 4.700865 7.053793 3.829981 5.898936 38 H 5.171090 4.519018 6.311102 0.971428 2.526395 39 H 6.402015 4.477978 4.486969 2.330919 3.915384 40 H 6.909892 2.574464 2.603297 5.816858 4.968522 41 H 8.294022 5.180902 2.588561 4.751844 5.431371 42 H 5.644508 2.924927 5.825839 4.856154 2.123231 43 H 2.443898 6.763569 11.042933 6.093762 6.582064 44 H 7.957674 5.960911 6.587228 4.661716 3.121711 45 H 4.425014 8.642070 12.601538 6.968934 7.939288 46 H 4.887227 7.387557 10.073573 3.909284 6.060845 47 H 6.763801 10.789253 14.450226 8.426449 9.642772 48 H 7.095255 9.834372 12.324551 6.156830 8.186084 6 7 8 9 10 6 N 0.000000 7 N 5.169058 0.000000 8 N 6.981768 2.251424 0.000000 9 N 7.587763 10.810039 12.879883 0.000000 10 C 3.189431 2.959710 4.395931 10.304999 0.000000 11 C 2.479066 4.455776 5.815869 10.006822 1.554029 12 C 3.524601 2.418840 3.592822 10.331310 1.543158 13 C 4.627752 3.290279 4.138449 11.736359 1.526556 14 C 2.993845 5.384611 6.881582 10.037012 2.541896 15 C 1.294750 4.921984 6.438108 8.843330 2.525672 16 C 5.490168 4.068918 4.217899 12.842444 2.557758 17 C 5.437120 3.629620 4.530101 12.113402 2.541258 18 C 1.375822 6.039535 7.775482 6.843847 4.381287 19 C 6.815622 4.961108 4.681554 14.135568 3.846174 20 C 6.772214 4.596714 4.967263 13.465299 3.829977 21 C 6.030973 2.197760 1.320634 12.356426 3.512956 22 C 2.309272 6.459199 7.889972 7.751252 4.745642 23 C 7.342471 5.158087 5.018238 14.393200 4.310949 24 C 2.447732 6.784407 8.682703 5.377575 5.486298 25 C 6.472727 1.320292 1.352305 11.949698 4.057621 26 C 3.731715 7.953389 9.758497 4.819047 6.769805 27 C 2.820864 6.619265 8.704954 4.820917 5.545529 28 C 4.862526 8.827858 10.721526 3.500460 7.865002 29 C 4.201372 7.642669 9.768632 3.502708 6.834949 30 C 5.053765 8.692006 10.729582 2.586209 7.896868 31 C 6.446288 9.832158 11.893837 1.159503 9.212929 32 H 3.320152 4.918457 5.892310 10.906549 2.131401 33 H 2.952366 2.707515 4.197452 9.342969 2.148563 34 H 3.910420 3.294999 3.913096 10.920035 2.194094 35 H 2.736656 5.325973 7.088197 9.227195 2.813303 36 H 4.022149 5.461108 6.772000 10.979457 2.752579 37 H 3.245432 6.390363 7.827826 10.105423 3.487364 38 H 3.778780 2.032721 4.126287 9.660631 1.927032 39 H 5.200591 3.588157 4.913703 11.405336 2.707511 40 H 7.553961 5.756614 5.152491 14.979009 4.704310 41 H 7.507452 5.212963 5.617734 13.869558 4.700082 42 H 6.326748 3.221566 2.149260 12.912380 3.901835 43 H 3.348492 7.293508 8.618508 7.720684 5.755888 44 H 7.209605 2.096684 2.144442 12.196839 4.893174 45 H 4.090173 8.339117 9.980913 5.619413 7.058716 46 H 2.440643 5.886353 8.036751 5.638647 4.767788 47 H 5.825454 9.767829 11.594156 3.481043 8.840685 48 H 4.829216 7.796917 9.989312 3.485094 7.164009 11 12 13 14 15 11 C 0.000000 12 C 2.534245 0.000000 13 C 2.514541 2.526283 0.000000 14 C 1.526323 3.887456 3.069975 0.000000 15 C 1.500089 2.857289 3.844062 2.482217 0.000000 16 C 3.168578 3.061114 1.389418 3.867904 4.472801 17 C 3.531437 3.658498 1.392781 3.576874 4.871527 18 C 3.659828 4.356949 5.854053 4.265184 2.213885 19 C 4.436563 4.367960 2.443062 4.879408 5.804295 20 C 4.704581 4.813007 2.431871 4.641261 6.122901 21 C 4.781272 2.523040 3.419658 5.990862 5.353172 22 C 3.902765 4.461994 6.134297 4.764794 2.429973 23 C 5.045472 5.071677 2.784410 5.176279 6.489191 24 C 4.918531 5.478999 6.981800 5.302609 3.573462 25 C 5.580826 3.462697 4.000644 6.497930 6.149966 26 C 6.145429 6.609233 8.273696 6.576194 4.714727 27 C 5.191671 5.737498 6.987763 5.332387 4.107620 28 C 7.331573 7.736712 9.370455 7.641447 5.958482 29 C 6.549250 7.003931 8.251908 6.596125 5.488895 30 C 7.508721 7.912583 9.364763 7.653644 6.285682 31 C 8.880250 9.235312 10.660209 8.954105 7.694081 32 H 1.090669 2.806439 2.616966 2.154394 2.109041 33 H 2.844796 1.088521 3.443725 4.157025 2.612477 34 H 2.706461 1.085417 2.898311 4.190170 2.977135 35 H 2.152506 4.151167 3.542582 1.087112 2.717221 36 H 2.164622 4.226262 2.699504 1.088607 3.432670 37 H 2.157989 4.683279 4.004233 1.088430 2.728973 38 H 3.220053 2.427187 2.680874 3.753343 3.747055 39 H 3.708404 3.907785 2.124737 3.550661 4.890276 40 H 5.155577 5.035854 3.415607 5.675324 6.451213 41 H 5.578172 5.728694 3.414431 5.325813 6.973756 42 H 4.924010 2.857827 3.735449 6.218862 5.482385 43 H 4.934787 5.323662 7.128047 5.808325 3.486244 44 H 6.438070 4.442330 4.785632 7.221890 7.009341 45 H 6.330619 6.779080 8.541894 6.886170 4.841034 46 H 4.537764 5.147215 6.142834 4.568801 3.699785 47 H 8.268903 8.634498 10.352158 8.615238 6.852238 48 H 7.009925 7.442949 8.499234 6.918788 6.118145 16 17 18 19 20 16 C 0.000000 17 C 2.365900 0.000000 18 C 6.599462 6.749685 0.000000 19 C 1.380192 2.780377 7.955631 0.000000 20 C 2.748850 1.387852 8.085118 2.420999 0.000000 21 C 3.379633 4.187689 6.789042 4.111608 4.809079 22 C 6.612393 7.225111 1.368315 7.963090 8.491891 23 C 2.357755 2.380150 8.588983 1.383464 1.382447 24 C 7.864133 7.720278 1.466503 9.212270 9.089382 25 C 4.511749 4.162100 7.318558 5.111436 4.795161 26 C 9.073569 9.075836 2.502623 10.436287 10.441495 27 C 8.054603 7.491919 2.473892 9.352344 8.863263 28 C 10.261306 10.062665 3.768062 11.616211 11.440738 29 C 9.368463 8.654170 3.749728 10.648671 10.014095 30 C 10.397729 9.878262 4.257659 11.716993 11.251337 31 C 11.738450 11.091767 5.684347 13.042796 12.454264 32 H 2.752621 3.806633 4.306580 3.964167 4.768814 33 H 4.114621 4.458617 3.583194 5.438957 5.709383 34 H 2.950136 4.211560 4.584623 4.239430 5.214602 35 H 4.590793 3.806762 4.046251 5.611659 4.971248 36 H 3.427475 2.933051 5.322724 4.203403 3.792364 37 H 4.583290 4.566097 4.315315 5.536164 5.516990 38 H 3.948069 2.856728 4.899149 4.996625 4.164310 39 H 3.342313 1.079549 6.533282 3.859877 2.143069 40 H 2.146603 3.859255 8.613710 1.078932 3.403040 41 H 3.828402 2.159408 8.848331 3.391407 1.079674 42 H 3.309213 4.687652 7.008221 3.975846 5.200704 43 H 7.522795 8.257603 2.209610 8.863533 9.511462 44 H 5.382882 4.680393 8.063855 5.854303 5.197074 45 H 9.198397 9.468403 2.732281 10.563988 10.808524 46 H 7.292126 6.532818 2.658797 8.544596 7.892666 47 H 11.190775 11.090327 4.640924 12.554661 12.467204 48 H 9.704320 8.734005 4.614652 10.929113 10.059674 21 22 23 24 25 21 C 0.000000 22 C 6.774634 0.000000 23 C 4.752958 8.788367 0.000000 24 C 7.824183 2.532172 9.733143 0.000000 25 C 2.087436 7.658663 5.214586 8.065049 0.000000 26 C 8.877848 3.021308 11.032329 1.398848 9.196230 27 C 8.005883 3.762377 9.681746 1.399068 7.897520 28 C 9.938788 4.399941 12.128462 2.416922 10.051121 29 C 9.165488 4.941619 10.908578 2.417896 8.873327 30 C 10.072598 5.201699 12.076469 2.791369 9.907431 31 C 11.315984 6.604873 13.341676 4.218076 11.005174 32 H 4.753279 4.221525 4.804942 5.679044 5.903284 33 H 3.243826 3.784246 6.091563 4.583172 3.875992 34 H 2.645115 4.364538 5.197576 5.853564 4.127679 35 H 6.313448 4.838098 5.739409 4.833666 6.504024 36 H 5.976973 5.785338 4.326211 6.353338 6.433662 37 H 6.856476 4.685250 5.921468 5.358619 7.514416 38 H 3.745674 5.617368 5.048692 5.583654 3.227878 39 H 4.681869 7.200352 3.363831 7.334341 4.250954 40 H 4.554106 8.471484 2.156472 9.933661 5.799777 41 H 5.648602 9.359038 2.136924 9.756348 5.315332 42 H 1.077108 6.789116 4.872586 8.159101 3.144153 43 H 7.494976 1.076406 9.753166 2.937694 8.447488 44 H 3.128186 8.512748 5.745240 8.681881 1.077038 45 H 9.013317 2.725646 11.277970 2.156040 9.554043 46 H 7.391296 4.021803 8.776391 2.139522 7.171668 47 H 10.793987 5.059704 13.117098 3.396694 10.967103 48 H 9.502558 5.879225 11.057251 3.398059 8.985812 26 27 28 29 30 26 C 0.000000 27 C 2.410022 0.000000 28 C 1.381183 2.782787 0.000000 29 C 2.783648 1.381787 2.422301 0.000000 30 C 2.404910 2.404015 1.399153 1.397868 0.000000 31 C 3.708550 3.708749 2.446695 2.446797 1.426708 32 H 6.798501 6.120675 8.060034 7.494811 8.368185 33 H 5.668726 4.866596 6.754628 6.094809 6.941420 34 H 6.869049 6.331869 8.091635 7.639640 8.434990 35 H 6.166227 4.613496 7.098270 5.793594 6.942054 36 H 7.647407 6.299805 8.693574 7.529433 8.645504 37 H 6.515293 5.534078 7.602112 6.775758 7.719091 38 H 6.906118 5.231094 7.755560 6.303066 7.496294 39 H 8.719554 6.926855 9.598761 7.997225 9.281141 40 H 11.099251 10.181063 12.327576 11.504285 12.517158 41 H 11.133454 9.400117 12.059857 10.472865 11.762966 42 H 9.144650 8.502400 10.286629 9.718412 10.551202 43 H 2.914006 4.303616 4.245090 5.301792 5.280619 44 H 9.817169 8.371033 10.569636 9.236096 10.306203 45 H 1.080661 3.394515 2.126207 3.864227 3.379385 46 H 3.383608 1.079619 3.862302 2.141415 3.387287 47 H 2.140452 3.863031 1.080263 3.400301 2.152216 48 H 3.864050 2.141693 3.400459 1.080417 2.150879 31 32 33 34 35 31 C 0.000000 32 H 9.765148 0.000000 33 H 8.252131 3.331244 0.000000 34 H 9.799177 2.564538 1.772766 0.000000 35 H 8.179988 3.052108 4.220404 4.674241 0.000000 36 H 9.917082 2.506307 4.712480 4.524414 1.770875 37 H 9.021598 2.479308 4.885146 4.814544 1.768598 38 H 8.661007 4.021524 2.536477 3.482125 3.454106 39 H 10.426427 4.253764 4.493501 4.661723 3.461537 40 H 13.869257 4.504331 6.115405 4.703941 6.497091 41 H 12.902751 5.735423 6.559328 6.217990 5.515136 42 H 11.841821 4.662937 3.639256 2.542765 6.697143 43 H 6.613403 5.155438 4.608599 5.128915 5.894752 44 H 11.314476 6.839317 4.761322 5.175509 7.118003 45 H 4.570770 6.831448 5.876084 6.870802 6.634332 46 H 4.585165 5.548884 4.383811 5.851028 3.754150 47 H 2.667042 8.937152 7.640462 8.920813 8.116079 48 H 2.667293 8.018762 6.582904 8.183174 6.007146 36 37 38 39 40 36 H 0.000000 37 H 1.767566 0.000000 38 H 3.923867 4.792332 0.000000 39 H 3.032464 4.595157 2.400887 0.000000 40 H 5.033681 6.210939 5.965875 4.938723 0.000000 41 H 4.429896 6.195037 4.722890 2.494789 4.286052 42 H 6.205904 6.972282 4.554388 5.338219 4.181833 43 H 6.826088 5.655228 6.597261 8.254133 9.304192 44 H 7.112397 8.272930 3.746182 4.613999 6.570744 45 H 7.966947 6.734576 7.425259 9.223825 11.138938 46 H 5.460656 4.913006 4.329909 5.911457 9.425095 47 H 9.680590 8.516851 8.779885 10.652813 13.228543 48 H 7.763373 7.177065 6.394643 7.971804 11.841627 41 42 43 44 45 41 H 0.000000 42 H 6.125710 0.000000 43 H 10.397958 7.439466 0.000000 44 H 5.520189 4.156917 9.305461 0.000000 45 H 11.571759 9.157881 2.258444 10.253392 0.000000 46 H 8.383408 7.952472 4.768906 7.615950 4.281815 47 H 13.107769 11.095352 4.695999 11.494527 2.449936 48 H 10.414167 10.145490 6.318544 9.234865 4.944607 46 47 48 46 H 0.000000 47 H 4.942559 0.000000 48 H 2.474921 4.291561 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898706 0.0626233 0.0604533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8635740463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.8237293090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.001804 -0.000414 0.005043 Rot= 1.000000 0.000433 -0.000147 0.000240 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 3.77D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3474 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1600 749. Error on total polarization charges = 0.00890 SCF Done: E(RPW6B95D3) = -1797.55592507 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 -0.000184810 0.000072755 -0.000088355 2 9 -0.000170418 -0.000107502 0.000057586 3 9 -0.000003018 -0.000020378 0.000018272 4 8 -0.000121135 -0.000399841 0.000218503 5 7 -0.000020964 0.000313881 -0.000245163 6 7 0.000163446 0.000096181 0.000085224 7 7 0.000269356 -0.000171294 -0.000010484 8 7 -0.000276778 0.000031934 -0.000000371 9 7 -0.000266603 -0.000038012 0.000048169 10 6 0.000002393 -0.000337049 0.000148776 11 6 0.000089355 0.000189583 -0.000229590 12 6 -0.000014724 0.000218175 -0.000174483 13 6 0.000157456 0.000051981 -0.000726673 14 6 0.000084541 0.000261368 0.000036105 15 6 0.000264534 -0.000337974 0.000067522 16 6 -0.000079954 -0.000051382 0.000150805 17 6 0.000315868 0.000020484 0.000506542 18 6 -0.000145652 0.000166799 -0.000301738 19 6 -0.000099982 -0.000021298 -0.000120100 20 6 -0.000196162 -0.000046379 0.000069120 21 6 0.000320530 0.000458300 -0.000376054 22 6 0.000037117 -0.000161664 0.000080035 23 6 0.000124823 0.000071379 -0.000003969 24 6 -0.000029740 0.000052585 -0.000257289 25 6 -0.000212581 -0.000393552 0.000649412 26 6 -0.000128393 0.000087290 -0.000257245 27 6 -0.000142519 -0.000190633 0.000450915 28 6 -0.000143923 0.000054369 -0.000296783 29 6 0.000204067 -0.000044474 0.000293012 30 6 -0.000015064 -0.000009545 0.000088408 31 6 0.000540969 0.000081467 -0.000073350 32 1 0.000088542 -0.000124251 0.000010435 33 1 0.000007701 -0.000007300 0.000007936 34 1 -0.000065424 0.000046398 0.000030934 35 1 -0.000033566 0.000030804 0.000075049 36 1 -0.000161931 0.000064908 -0.000031759 37 1 0.000022322 -0.000037024 0.000011321 38 1 -0.000010757 0.000068352 0.000087080 39 1 0.000090882 -0.000035785 -0.000059829 40 1 0.000015573 -0.000000579 -0.000056111 41 1 0.000002227 0.000008119 0.000067923 42 1 -0.000114565 0.000115519 0.000011033 43 1 -0.000069744 0.000015164 -0.000062757 44 1 -0.000024008 -0.000014201 0.000061012 45 1 -0.000027730 -0.000022914 0.000061700 46 1 -0.000157787 -0.000042709 0.000026037 47 1 0.000048807 0.000036418 -0.000096503 48 1 0.000067424 0.000001530 0.000049740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726673 RMS 0.000182664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000549417 RMS 0.000153311 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= -3.91D-05 DEPred=-5.32D-05 R= 7.35D-01 TightC=F SS= 1.41D+00 RLast= 8.97D-02 DXNew= 8.2781D-01 2.6906D-01 Trust test= 7.35D-01 RLast= 8.97D-02 DXMaxT set to 4.92D-01 ITU= 1 1 0 Eigenvalues --- 0.00228 0.00313 0.00367 0.00438 0.00764 Eigenvalues --- 0.01091 0.01194 0.01320 0.01457 0.01661 Eigenvalues --- 0.01720 0.01733 0.01742 0.01785 0.01840 Eigenvalues --- 0.02029 0.02113 0.02121 0.02182 0.02189 Eigenvalues --- 0.02200 0.02224 0.02224 0.02227 0.02233 Eigenvalues --- 0.02256 0.02261 0.02282 0.02285 0.02293 Eigenvalues --- 0.02314 0.02319 0.02330 0.02346 0.02412 Eigenvalues --- 0.02523 0.02572 0.02598 0.03970 0.04467 Eigenvalues --- 0.04802 0.05363 0.05475 0.05680 0.05747 Eigenvalues --- 0.05842 0.06451 0.07556 0.09122 0.12639 Eigenvalues --- 0.14494 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16119 0.16713 Eigenvalues --- 0.16926 0.17238 0.18586 0.21984 0.22168 Eigenvalues --- 0.22324 0.22564 0.23282 0.23638 0.23831 Eigenvalues --- 0.23937 0.24232 0.24619 0.24744 0.24855 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26357 0.27009 0.27879 0.29465 0.29753 Eigenvalues --- 0.29999 0.30781 0.32584 0.33418 0.34545 Eigenvalues --- 0.34941 0.34973 0.35010 0.35213 0.35459 Eigenvalues --- 0.35824 0.35921 0.35937 0.35999 0.36037 Eigenvalues --- 0.36066 0.36148 0.36196 0.36326 0.36406 Eigenvalues --- 0.36487 0.38930 0.41395 0.42136 0.42888 Eigenvalues --- 0.43460 0.43802 0.45117 0.45962 0.46561 Eigenvalues --- 0.47301 0.47458 0.47966 0.47984 0.48319 Eigenvalues --- 0.48413 0.48816 0.49000 0.50134 0.52136 Eigenvalues --- 0.53070 0.53518 0.55559 0.57035 0.60152 Eigenvalues --- 0.61998 0.65646 1.28606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.61545482D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09293 0.20469 -0.29762 Iteration 1 RMS(Cart)= 0.01809832 RMS(Int)= 0.00005784 Iteration 2 RMS(Cart)= 0.00012637 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29605 -0.00019 -0.00084 -0.00019 -0.00103 3.29503 R2 3.23315 0.00006 -0.00087 0.00047 -0.00041 3.23274 R3 2.55632 0.00002 -0.00079 0.00031 -0.00048 2.55584 R4 2.53134 0.00000 0.00123 -0.00047 0.00076 2.53210 R5 2.65703 -0.00042 0.00135 -0.00155 -0.00019 2.65684 R6 1.83573 0.00006 -0.00004 0.00013 0.00008 1.83582 R7 2.55173 -0.00035 0.00059 -0.00108 -0.00050 2.55124 R8 2.72905 0.00031 0.00052 0.00044 0.00096 2.73001 R9 2.53090 0.00012 -0.00105 0.00083 -0.00021 2.53069 R10 2.44672 -0.00003 0.00099 -0.00049 0.00050 2.44722 R11 2.59993 -0.00033 0.00075 -0.00106 -0.00031 2.59961 R12 2.49499 0.00018 -0.00033 0.00049 0.00016 2.49515 R13 2.49564 -0.00035 0.00154 -0.00142 0.00012 2.49576 R14 2.55549 -0.00033 0.00074 -0.00099 -0.00025 2.55523 R15 2.19114 -0.00026 0.00031 -0.00030 0.00000 2.19115 R16 2.93669 -0.00020 0.00027 -0.00155 -0.00128 2.93541 R17 2.91615 0.00033 0.00037 0.00007 0.00044 2.91659 R18 2.88477 -0.00011 0.00007 -0.00038 -0.00031 2.88446 R19 2.88433 -0.00028 0.00020 -0.00082 -0.00062 2.88371 R20 2.83476 -0.00009 0.00044 -0.00069 -0.00025 2.83451 R21 2.06107 0.00000 -0.00050 0.00020 -0.00030 2.06077 R22 2.05701 0.00001 -0.00017 0.00011 -0.00006 2.05695 R23 2.05114 0.00003 -0.00023 0.00043 0.00021 2.05135 R24 2.62562 0.00040 0.00018 0.00043 0.00061 2.62623 R25 2.63198 -0.00050 0.00033 -0.00096 -0.00063 2.63135 R26 2.05434 -0.00006 0.00004 -0.00002 0.00003 2.05437 R27 2.05717 0.00015 -0.00009 0.00027 0.00018 2.05735 R28 2.05684 0.00005 -0.00010 0.00017 0.00007 2.05690 R29 2.60819 0.00005 0.00008 0.00009 0.00018 2.60836 R30 2.62266 0.00011 0.00015 0.00014 0.00029 2.62296 R31 2.04005 0.00009 -0.00011 0.00019 0.00007 2.04013 R32 2.58574 0.00013 -0.00004 0.00031 0.00026 2.58600 R33 2.77129 -0.00007 0.00012 -0.00033 -0.00021 2.77108 R34 2.61437 -0.00018 -0.00000 -0.00036 -0.00036 2.61401 R35 2.03889 -0.00005 0.00009 -0.00017 -0.00008 2.03880 R36 2.61245 -0.00019 0.00003 -0.00037 -0.00034 2.61211 R37 2.04029 -0.00006 0.00006 -0.00021 -0.00014 2.04015 R38 2.03544 -0.00000 -0.00004 -0.00004 -0.00008 2.03536 R39 2.03411 -0.00009 0.00016 -0.00031 -0.00015 2.03396 R40 2.64344 -0.00015 0.00059 -0.00055 0.00005 2.64349 R41 2.64385 -0.00053 0.00070 -0.00143 -0.00073 2.64312 R42 2.03531 -0.00005 0.00016 -0.00028 -0.00012 2.03519 R43 2.61006 0.00011 -0.00010 0.00031 0.00021 2.61027 R44 2.04215 0.00007 -0.00031 0.00027 -0.00004 2.04211 R45 2.61120 0.00028 -0.00022 0.00063 0.00042 2.61162 R46 2.04018 0.00012 -0.00030 0.00046 0.00017 2.04035 R47 2.64402 -0.00038 0.00056 -0.00100 -0.00043 2.64358 R48 2.04140 -0.00001 -0.00007 -0.00001 -0.00009 2.04131 R49 2.64159 -0.00014 0.00039 -0.00046 -0.00008 2.64151 R50 2.04169 -0.00004 -0.00004 -0.00013 -0.00016 2.04153 R51 2.69609 0.00026 -0.00060 0.00084 0.00023 2.69632 A1 1.55996 -0.00014 0.00078 -0.00087 -0.00009 1.55988 A2 1.86527 -0.00013 0.00009 -0.00107 -0.00097 1.86429 A3 2.09197 0.00003 0.00042 -0.00021 0.00021 2.09217 A4 1.91281 -0.00008 0.00043 -0.00042 0.00001 1.91282 A5 2.26892 0.00005 -0.00069 0.00041 -0.00027 2.26864 A6 1.95399 -0.00002 -0.00052 -0.00012 -0.00064 1.95335 A7 1.79043 -0.00029 0.00114 -0.00220 -0.00106 1.78937 A8 1.79226 -0.00040 0.00138 -0.00328 -0.00190 1.79037 A9 1.87600 -0.00028 0.00118 -0.00399 -0.00281 1.87319 A10 1.89764 -0.00015 0.00049 -0.00174 -0.00125 1.89639 A11 1.92966 -0.00001 -0.00056 0.00014 -0.00042 1.92924 A12 1.91668 0.00051 -0.00043 0.00359 0.00316 1.91984 A13 1.90974 -0.00011 -0.00019 0.00142 0.00123 1.91096 A14 1.93322 0.00003 -0.00044 0.00048 0.00003 1.93325 A15 1.94105 -0.00043 0.00105 -0.00257 -0.00153 1.93952 A16 1.94719 0.00025 0.00105 -0.00051 0.00053 1.94772 A17 1.85126 0.00015 -0.00058 0.00177 0.00119 1.85245 A18 1.92342 0.00003 0.00074 -0.00122 -0.00048 1.92293 A19 1.91458 0.00007 -0.00181 0.00162 -0.00019 1.91439 A20 1.88401 -0.00006 -0.00061 0.00120 0.00059 1.88460 A21 1.92821 0.00023 -0.00023 0.00015 -0.00007 1.92814 A22 1.90211 -0.00007 -0.00079 0.00033 -0.00046 1.90165 A23 1.88255 -0.00012 -0.00026 -0.00023 -0.00049 1.88206 A24 1.88870 -0.00013 0.00144 -0.00127 0.00016 1.88886 A25 1.95466 0.00004 0.00024 0.00048 0.00071 1.95538 A26 1.90706 0.00004 -0.00045 0.00057 0.00012 1.90717 A27 2.13859 0.00055 -0.00092 0.00083 -0.00009 2.13851 A28 2.11121 -0.00053 0.00081 -0.00082 -0.00002 2.11119 A29 2.03338 -0.00002 0.00011 -0.00001 0.00010 2.03348 A30 1.91563 -0.00008 0.00175 -0.00121 0.00054 1.91617 A31 1.93086 -0.00011 -0.00004 -0.00051 -0.00055 1.93031 A32 1.92184 0.00004 -0.00052 0.00059 0.00007 1.92191 A33 1.90176 0.00007 -0.00050 0.00028 -0.00023 1.90153 A34 1.89839 0.00003 -0.00027 0.00025 -0.00002 1.89837 A35 1.89485 0.00006 -0.00045 0.00064 0.00019 1.89503 A36 1.98646 0.00017 -0.00026 0.00084 0.00058 1.98704 A37 2.11785 0.00000 -0.00035 -0.00013 -0.00048 2.11737 A38 2.17886 -0.00017 0.00063 -0.00072 -0.00010 2.17876 A39 2.07419 0.00031 -0.00023 0.00063 0.00040 2.07459 A40 2.04838 -0.00020 0.00021 -0.00043 -0.00022 2.04816 A41 2.16058 -0.00011 0.00003 -0.00021 -0.00018 2.16040 A42 2.12911 0.00006 0.00002 -0.00003 -0.00001 2.12911 A43 2.05854 -0.00005 0.00124 -0.00043 0.00081 2.05934 A44 2.09552 -0.00000 -0.00126 0.00045 -0.00080 2.09472 A45 2.00021 -0.00004 0.00031 -0.00019 0.00011 2.00032 A46 2.07454 -0.00010 0.00122 -0.00118 0.00004 2.07459 A47 2.20840 0.00014 -0.00152 0.00137 -0.00015 2.20825 A48 2.04391 0.00003 -0.00044 0.00024 -0.00020 2.04371 A49 2.11379 0.00001 -0.00019 0.00018 -0.00002 2.11378 A50 2.12548 -0.00004 0.00063 -0.00042 0.00022 2.12570 A51 2.06728 0.00005 -0.00051 0.00037 -0.00014 2.06714 A52 2.12267 -0.00001 -0.00041 0.00017 -0.00024 2.12243 A53 2.09323 -0.00004 0.00092 -0.00053 0.00038 2.09362 A54 1.92561 0.00033 -0.00116 0.00232 0.00116 1.92677 A55 2.13969 0.00000 0.00032 0.00014 0.00046 2.14015 A56 2.21787 -0.00033 0.00084 -0.00246 -0.00162 2.21625 A57 1.92413 0.00003 -0.00031 0.00034 0.00004 1.92417 A58 2.10861 -0.00003 -0.00025 -0.00013 -0.00038 2.10823 A59 2.25044 -0.00001 0.00055 -0.00021 0.00034 2.25078 A60 2.06767 -0.00003 -0.00029 0.00002 -0.00026 2.06741 A61 2.08340 0.00003 -0.00050 0.00034 -0.00015 2.08325 A62 2.13211 0.00000 0.00078 -0.00036 0.00042 2.13253 A63 2.12401 0.00017 -0.00127 0.00147 0.00020 2.12420 A64 2.08328 -0.00007 0.00118 -0.00103 0.00014 2.08343 A65 2.07589 -0.00010 0.00010 -0.00044 -0.00034 2.07555 A66 2.00339 0.00044 -0.00177 0.00358 0.00181 2.00520 A67 2.12343 -0.00018 0.00064 -0.00141 -0.00078 2.12265 A68 2.15635 -0.00026 0.00113 -0.00216 -0.00104 2.15532 A69 2.10790 0.00011 -0.00012 0.00040 0.00028 2.10817 A70 2.09907 -0.00008 0.00042 -0.00050 -0.00008 2.09899 A71 2.07618 -0.00003 -0.00029 0.00010 -0.00020 2.07599 A72 2.10827 -0.00004 0.00050 -0.00034 0.00016 2.10844 A73 2.07317 -0.00010 0.00116 -0.00112 0.00004 2.07321 A74 2.10174 0.00014 -0.00166 0.00146 -0.00020 2.10154 A75 2.09016 0.00010 -0.00059 0.00062 0.00002 2.09019 A76 2.10015 0.00007 -0.00074 0.00079 0.00005 2.10021 A77 2.09286 -0.00016 0.00134 -0.00141 -0.00008 2.09278 A78 2.08973 0.00020 -0.00115 0.00129 0.00014 2.08987 A79 2.10110 -0.00003 -0.00017 0.00008 -0.00009 2.10101 A80 2.09236 -0.00017 0.00132 -0.00137 -0.00005 2.09231 A81 2.09441 -0.00026 0.00126 -0.00153 -0.00026 2.09415 A82 2.09353 0.00009 -0.00037 0.00054 0.00017 2.09370 A83 2.09524 0.00018 -0.00090 0.00099 0.00010 2.09534 A84 3.13947 0.00016 0.00024 0.00536 0.00560 3.14507 A85 3.14192 -0.00003 0.00008 -0.00086 -0.00079 3.14113 D1 0.00596 -0.00004 -0.00019 -0.00088 -0.00107 0.00488 D2 -3.13161 0.00002 -0.00273 0.00271 -0.00002 -3.13162 D3 -0.00548 0.00004 0.00041 0.00011 0.00052 -0.00496 D4 3.13290 0.00001 0.00052 -0.00013 0.00038 3.13329 D5 -2.88255 -0.00019 -0.00657 0.00629 -0.00027 -2.88282 D6 -0.80867 0.00018 -0.00615 0.00737 0.00122 -0.80745 D7 1.31718 0.00011 -0.00673 0.00692 0.00019 1.31737 D8 3.02509 -0.00006 0.00009 -0.00145 -0.00135 3.02374 D9 0.01674 -0.00007 -0.00099 0.00006 -0.00094 0.01580 D10 -1.02501 0.00012 -0.00156 0.00718 0.00561 -1.01940 D11 1.04794 0.00006 -0.00042 0.00591 0.00549 1.05343 D12 3.11650 -0.00000 -0.00155 0.00664 0.00510 3.12160 D13 1.95247 0.00012 -0.00010 0.00524 0.00515 1.95762 D14 -2.25776 0.00006 0.00104 0.00398 0.00502 -2.25274 D15 -0.18920 0.00000 -0.00008 0.00471 0.00463 -0.18457 D16 -0.02363 0.00009 0.00109 0.00017 0.00126 -0.02237 D17 3.12325 0.00002 0.00188 -0.00047 0.00141 3.12466 D18 -3.01426 0.00008 -0.00027 0.00194 0.00168 -3.01259 D19 0.13262 0.00001 0.00052 0.00130 0.00183 0.13445 D20 -0.00461 0.00003 -0.00008 0.00138 0.00130 -0.00332 D21 3.13278 -0.00003 0.00255 -0.00235 0.00020 3.13298 D22 0.00023 0.00000 0.00042 -0.00131 -0.00089 -0.00067 D23 -3.13314 -0.00003 -0.00049 -0.00156 -0.00206 -3.13520 D24 -0.00492 0.00002 0.00065 -0.00034 0.00031 -0.00461 D25 3.13139 0.00002 0.00060 -0.00022 0.00039 3.13177 D26 0.01904 -0.00007 -0.00063 -0.00038 -0.00101 0.01803 D27 -3.12814 0.00000 -0.00146 0.00031 -0.00116 -3.12929 D28 -0.00864 0.00003 -0.00003 0.00046 0.00043 -0.00821 D29 3.13836 0.00003 0.00002 0.00033 0.00035 3.13871 D30 -0.90150 0.00000 -0.01118 -0.00033 -0.01152 -0.91302 D31 1.25376 -0.00009 -0.00871 -0.00416 -0.01288 1.24089 D32 -2.98217 0.00006 -0.00924 -0.00194 -0.01118 -2.99335 D33 -2.96310 0.00006 -0.01221 0.00208 -0.01013 -2.97323 D34 -0.80784 -0.00003 -0.00974 -0.00175 -0.01149 -0.81932 D35 1.23942 0.00013 -0.01026 0.00047 -0.00979 1.22963 D36 1.19464 -0.00023 -0.01127 -0.00171 -0.01299 1.18165 D37 -2.93328 -0.00033 -0.00880 -0.00554 -0.01434 -2.94762 D38 -0.88602 -0.00017 -0.00933 -0.00332 -0.01265 -0.89867 D39 1.29349 -0.00003 -0.00347 -0.00191 -0.00538 1.28810 D40 -0.78761 0.00000 -0.00326 -0.00162 -0.00488 -0.79249 D41 -2.89073 0.00001 -0.00380 -0.00178 -0.00558 -2.89631 D42 -2.94156 -0.00016 -0.00201 -0.00569 -0.00771 -2.94926 D43 1.26054 -0.00014 -0.00180 -0.00540 -0.00721 1.25333 D44 -0.84259 -0.00013 -0.00234 -0.00557 -0.00790 -0.85049 D45 -0.83020 0.00006 -0.00282 -0.00125 -0.00406 -0.83426 D46 -2.91129 0.00009 -0.00261 -0.00096 -0.00356 -2.91486 D47 1.26877 0.00010 -0.00314 -0.00112 -0.00426 1.26451 D48 -3.02733 -0.00014 -0.00967 -0.00054 -0.01021 -3.03754 D49 0.11785 -0.00012 -0.01024 -0.00118 -0.01142 0.10643 D50 1.19289 0.00028 -0.01066 0.00340 -0.00727 1.18562 D51 -1.94511 0.00029 -0.01124 0.00276 -0.00848 -1.95359 D52 -0.92257 -0.00031 -0.00972 -0.00232 -0.01204 -0.93461 D53 2.22261 -0.00030 -0.01030 -0.00296 -0.01325 2.20936 D54 1.13049 0.00001 0.00162 -0.00332 -0.00170 1.12879 D55 -0.96872 0.00005 0.00114 -0.00256 -0.00141 -0.97013 D56 -3.06334 0.00003 0.00206 -0.00340 -0.00134 -3.06468 D57 -1.03829 -0.00003 -0.00099 0.00004 -0.00095 -1.03924 D58 -3.13750 0.00001 -0.00147 0.00080 -0.00067 -3.13816 D59 1.05107 -0.00002 -0.00055 -0.00004 -0.00059 1.05048 D60 -3.11028 -0.00002 0.00042 -0.00169 -0.00127 -3.11154 D61 1.07370 0.00002 -0.00005 -0.00093 -0.00098 1.07272 D62 -1.02092 -0.00000 0.00086 -0.00177 -0.00091 -1.02182 D63 1.87973 0.00017 -0.00009 -0.00406 -0.00415 1.87558 D64 -1.25737 0.00023 -0.00291 -0.00007 -0.00298 -1.26034 D65 -2.23822 -0.00019 0.00253 -0.00863 -0.00610 -2.24431 D66 0.90787 -0.00012 -0.00029 -0.00464 -0.00492 0.90295 D67 -0.14762 -0.00012 0.00040 -0.00665 -0.00625 -0.15387 D68 2.99846 -0.00006 -0.00242 -0.00265 -0.00507 2.99339 D69 0.00916 -0.00004 -0.00092 -0.00093 -0.00186 0.00731 D70 -3.14132 -0.00000 -0.00062 -0.00069 -0.00131 3.14055 D71 -3.13587 -0.00005 -0.00037 -0.00032 -0.00070 -3.13656 D72 -0.00317 -0.00002 -0.00007 -0.00008 -0.00015 -0.00332 D73 3.13870 0.00002 0.00069 0.00122 0.00191 3.14061 D74 0.00236 0.00003 0.00003 0.00279 0.00282 0.00518 D75 0.00049 0.00003 0.00016 0.00061 0.00077 0.00126 D76 -3.13585 0.00004 -0.00051 0.00219 0.00168 -3.13417 D77 3.13655 0.00003 0.00036 -0.00042 -0.00006 3.13649 D78 -0.00223 0.00002 0.00000 -0.00008 -0.00007 -0.00231 D79 0.00372 -0.00001 0.00006 -0.00066 -0.00059 0.00313 D80 -3.13506 -0.00001 -0.00029 -0.00032 -0.00061 -3.13567 D81 0.00141 -0.00002 -0.00024 -0.00037 -0.00061 0.00080 D82 -3.14035 -0.00001 -0.00004 0.00001 -0.00003 -3.14038 D83 3.13765 -0.00003 0.00045 -0.00198 -0.00154 3.13611 D84 -0.00412 -0.00002 0.00065 -0.00161 -0.00095 -0.00507 D85 0.00424 -0.00003 -0.00056 0.00063 0.00007 0.00431 D86 -3.13381 0.00000 -0.00067 0.00090 0.00023 -3.13358 D87 3.13687 0.00000 0.00046 0.00089 0.00134 3.13821 D88 -0.00119 0.00004 0.00035 0.00116 0.00150 0.00032 D89 -3.01595 -0.00002 -0.00048 -0.00198 -0.00246 -3.01841 D90 0.12662 -0.00003 -0.00071 -0.00287 -0.00359 0.12303 D91 0.13495 -0.00005 -0.00153 -0.00225 -0.00378 0.13117 D92 -3.00566 -0.00007 -0.00176 -0.00314 -0.00491 -3.01057 D93 3.14143 -0.00000 0.00028 -0.00033 -0.00005 3.14138 D94 -0.00161 0.00002 -0.00015 0.00091 0.00077 -0.00084 D95 -0.00299 -0.00000 0.00064 -0.00067 -0.00004 -0.00303 D96 3.13715 0.00003 0.00021 0.00058 0.00078 3.13793 D97 3.13929 0.00002 -0.00020 0.00083 0.00064 3.13993 D98 -0.00084 -0.00001 0.00024 -0.00043 -0.00019 -0.00103 D99 -0.00213 0.00001 -0.00040 0.00046 0.00006 -0.00207 D100 3.14093 -0.00002 0.00004 -0.00080 -0.00076 3.14016 D101 -3.13554 -0.00002 -0.00039 -0.00085 -0.00123 -3.13677 D102 0.01512 -0.00001 -0.00087 -0.00032 -0.00119 0.01393 D103 0.00508 -0.00000 -0.00015 0.00004 -0.00011 0.00497 D104 -3.12745 0.00000 -0.00064 0.00057 -0.00007 -3.12751 D105 3.13681 0.00001 0.00047 0.00068 0.00115 3.13797 D106 -0.00211 0.00001 0.00046 0.00028 0.00074 -0.00137 D107 -0.00383 -0.00000 0.00025 -0.00019 0.00006 -0.00377 D108 3.14043 -0.00001 0.00023 -0.00059 -0.00035 3.14008 D109 -0.00298 0.00000 -0.00005 0.00008 0.00003 -0.00295 D110 -3.13990 0.00000 -0.00016 0.00031 0.00015 -3.13975 D111 3.12966 -0.00000 0.00043 -0.00045 -0.00001 3.12965 D112 -0.00726 -0.00000 0.00032 -0.00022 0.00011 -0.00715 D113 0.00051 0.00000 -0.00014 0.00020 0.00007 0.00057 D114 -3.13955 -0.00000 -0.00002 -0.00021 -0.00023 -3.13978 D115 3.13939 0.00001 -0.00012 0.00061 0.00049 3.13988 D116 -0.00067 0.00000 -0.00000 0.00019 0.00019 -0.00048 D117 -0.00042 -0.00000 0.00016 -0.00006 0.00010 -0.00032 D118 -3.14021 0.00000 0.00003 0.00035 0.00038 -3.13983 D119 3.13652 -0.00000 0.00026 -0.00029 -0.00002 3.13650 D120 -0.00327 0.00000 0.00013 0.00013 0.00026 -0.00301 D121 0.00165 -0.00000 -0.00007 -0.00008 -0.00015 0.00151 D122 3.14144 -0.00001 0.00006 -0.00049 -0.00043 3.14101 D123 -3.14146 0.00000 -0.00018 0.00033 0.00015 -3.14131 D124 -0.00168 -0.00000 -0.00005 -0.00008 -0.00013 -0.00181 Item Value Threshold Converged? Maximum Force 0.000549 0.000002 NO RMS Force 0.000153 0.000001 NO Maximum Displacement 0.066955 0.000006 NO RMS Displacement 0.018082 0.000004 NO Predicted change in Energy=-1.806299D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742527 -1.616770 2.599920 2 9 0 -3.546730 -0.916215 1.746605 3 9 0 -6.936316 -0.944431 -1.471269 4 8 0 -0.782494 0.282750 -1.234646 5 7 0 -2.150375 1.989377 0.780006 6 7 0 1.553905 -1.049272 0.241322 7 7 0 -1.936827 2.719099 -0.335591 8 7 0 -3.754632 3.471419 0.761766 9 7 0 8.630360 0.854018 -1.724038 10 6 0 -1.499532 -0.198337 -0.125110 11 6 0 -0.871508 -1.561284 0.275960 12 6 0 -1.353149 0.811447 1.032889 13 6 0 -2.969223 -0.400777 -0.484135 14 6 0 -0.787286 -2.502017 -0.922615 15 6 0 0.485020 -1.384400 0.891114 16 6 0 -3.927119 -0.753486 0.458950 17 6 0 -3.415568 -0.240112 -1.793285 18 6 0 2.648633 -0.952249 1.068720 19 6 0 -5.262172 -0.941889 0.163442 20 6 0 -4.746528 -0.419965 -2.143665 21 6 0 -3.243036 2.440353 1.409390 22 6 0 2.393434 -1.222997 2.385622 23 6 0 -5.646507 -0.768044 -1.153945 24 6 0 3.941605 -0.572618 0.490445 25 6 0 -2.923666 3.595517 -0.297697 26 6 0 5.119689 -0.596651 1.244360 27 6 0 4.003889 -0.175623 -0.849263 28 6 0 6.326714 -0.229681 0.681869 29 6 0 5.206013 0.192356 -1.423228 30 6 0 6.375822 0.167931 -0.658460 31 6 0 7.620676 0.545815 -1.244454 32 1 0 -1.531056 -1.988069 1.032311 33 1 0 -0.306169 1.101138 1.101623 34 1 0 -1.671836 0.391771 1.981929 35 1 0 -0.106389 -2.092645 -1.664663 36 1 0 -1.768112 -2.632599 -1.376705 37 1 0 -0.418095 -3.476560 -0.608418 38 1 0 -1.012331 1.221585 -1.332234 39 1 0 -2.690051 0.027010 -2.546798 40 1 0 -5.970635 -1.210389 0.931549 41 1 0 -5.085678 -0.294855 -3.160945 42 1 0 -3.614284 1.996960 2.318041 43 1 0 3.069874 -1.209653 3.222718 44 1 0 -3.039622 4.348505 -1.058907 45 1 0 5.098669 -0.912257 2.277671 46 1 0 3.093515 -0.159233 -1.429539 47 1 0 7.232245 -0.252611 1.270389 48 1 0 5.245934 0.499453 -2.458222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429069 0.000000 3 F 8.717296 4.673842 0.000000 4 O 4.542881 4.238677 6.279450 0.000000 5 N 4.968427 3.365499 6.048198 2.973633 0.000000 6 N 2.558002 5.319780 8.661860 3.067821 4.821334 7 N 5.881830 4.488077 6.301278 2.841933 1.350056 8 N 7.035121 4.501607 5.882966 4.794463 2.184130 9 N 9.328415 12.785172 15.672259 9.442863 11.125804 10 C 3.803232 2.865255 5.650435 1.405937 2.455386 11 C 2.830014 3.120212 6.341546 2.385439 3.807460 12 C 3.569830 2.882014 6.365977 2.397266 1.444658 13 C 4.976658 2.361227 4.124053 2.410864 2.825137 14 C 3.941097 4.153798 6.366919 2.802198 4.992950 15 C 1.743652 4.148020 7.800683 2.984098 4.282525 16 C 5.209089 1.352491 3.580149 3.718969 3.283778 17 C 6.203644 3.606264 3.604916 2.741996 3.632239 18 C 2.533654 6.232443 9.915787 4.313160 5.636221 19 C 6.515236 2.334482 2.339881 4.849939 4.319231 20 C 7.352800 4.101217 2.349968 4.127189 4.592689 21 C 5.810535 3.387107 5.778864 4.207190 1.339184 22 C 1.710694 5.982307 10.099378 5.045803 5.791679 23 C 7.458660 3.583882 1.339930 4.976878 4.854532 24 C 3.971680 7.600734 11.059644 5.101442 6.615125 25 C 7.000364 4.992305 6.171690 4.054247 2.083053 26 C 4.694437 8.686840 12.362962 6.461778 7.730264 27 C 4.960872 8.018656 10.984809 4.823700 6.724336 28 C 6.065154 9.954391 13.455662 7.380817 8.763269 29 C 6.275458 9.374821 12.195521 5.992157 7.886695 30 C 6.748053 10.267266 13.383237 7.182386 8.836452 31 C 8.170981 11.653108 14.634832 8.407293 10.082447 32 H 2.786475 2.392076 6.047638 3.294853 4.033272 33 H 3.275925 3.871298 7.400201 2.520872 2.072076 34 H 3.200828 2.298137 6.436207 3.339038 2.055715 35 H 4.374219 4.985648 6.928470 2.506897 5.178531 36 H 4.811316 3.983029 5.437755 3.080728 5.114703 37 H 3.885781 4.678659 7.045806 3.828493 5.899574 38 H 5.157288 4.524668 6.309085 0.971472 2.519167 39 H 6.401040 4.478491 4.486783 2.329360 3.899969 40 H 6.929297 2.574135 2.603230 5.817102 4.985565 41 H 8.300783 5.180588 2.588786 4.749910 5.418931 42 H 5.667477 2.969459 5.834942 4.855835 2.123356 43 H 2.443393 6.785607 11.055663 6.077508 6.591785 44 H 7.954632 5.987097 6.585547 4.653587 3.120552 45 H 4.424495 8.661696 12.605413 6.953595 7.950542 46 H 4.887546 7.399579 10.060605 3.905992 6.082515 47 H 6.763507 10.809877 14.447955 8.414146 9.659220 48 H 7.095343 9.848636 12.307156 6.155164 8.210443 6 7 8 9 10 6 N 0.000000 7 N 5.169010 0.000000 8 N 6.992001 2.252685 0.000000 9 N 7.586921 10.819970 12.900311 0.000000 10 C 3.190900 2.957526 4.397628 10.309158 0.000000 11 C 2.479110 4.453154 5.820353 10.005957 1.553350 12 C 3.541161 2.419205 3.593894 10.357264 1.543391 13 C 4.626611 3.289610 4.142830 11.732954 1.526392 14 C 2.991052 5.378298 6.879260 10.029821 2.539734 15 C 1.295012 4.920249 6.447508 8.842856 2.525452 16 C 5.493313 4.080613 4.239254 12.846782 2.557831 17 C 5.430473 3.615035 4.518707 12.095714 2.540816 18 C 1.375656 6.039646 7.788765 6.844206 4.381881 19 C 6.817368 4.970894 4.701911 14.134720 3.846244 20 C 6.766066 4.584460 4.956638 13.443967 3.829708 21 C 6.045868 2.197462 1.320699 12.381937 3.515278 22 C 2.309331 6.457265 7.903996 7.752583 4.744353 23 C 7.339741 5.156704 5.022170 14.380022 4.310507 24 C 2.447524 6.787761 8.698271 5.378071 5.488622 25 C 6.474045 1.320377 1.352171 11.960175 4.056017 26 C 3.731724 7.955178 9.774234 4.820854 6.771129 27 C 2.820471 6.628377 8.723014 4.819712 5.550906 28 C 4.862666 8.832703 10.739556 3.502795 7.867803 29 C 4.201221 7.654250 9.788749 3.500634 6.841205 30 C 5.053917 8.701313 10.749706 2.586332 7.901887 31 C 6.446514 9.843529 11.915608 1.159505 9.218725 32 H 3.320239 4.918661 5.901143 10.905471 2.131609 33 H 2.970565 2.709691 4.198289 9.375872 2.148866 34 H 3.938493 3.295083 3.912936 10.958244 2.194888 35 H 2.734590 5.316937 7.082093 9.220473 2.810600 36 H 4.020042 5.454636 6.765971 10.972938 2.750320 37 H 3.240766 6.384917 7.828428 10.093218 3.485662 38 H 3.770735 2.022508 4.119078 9.657645 1.926315 39 H 5.190680 3.564285 4.893249 11.380359 2.707894 40 H 7.557849 5.772186 5.182551 14.983423 4.704417 41 H 7.498575 5.194402 5.598586 13.838869 4.699579 42 H 6.348423 3.221352 2.148423 12.945116 3.906468 43 H 3.348523 7.291345 8.633806 7.723220 5.754145 44 H 7.206045 2.096260 2.143681 12.200095 4.890564 45 H 4.090335 8.337511 9.994774 5.621943 7.058279 46 H 2.440152 5.897954 8.054847 5.636494 4.774845 47 H 5.825563 9.771495 11.612000 3.485104 8.842754 48 H 4.828785 7.811815 10.010549 3.481247 7.171586 11 12 13 14 15 11 C 0.000000 12 C 2.536686 0.000000 13 C 2.514942 2.526370 0.000000 14 C 1.525993 3.888862 3.060772 0.000000 15 C 1.499957 2.867178 3.845858 2.481420 0.000000 16 C 3.165878 3.066553 1.389740 3.850278 4.477923 17 C 3.535465 3.653301 1.392448 3.575213 4.871343 18 C 3.659342 4.373347 5.854553 4.262949 2.213486 19 C 4.435566 4.371566 2.443312 4.861906 5.809952 20 C 4.708819 4.808523 2.431711 4.636971 6.124468 21 C 4.787683 2.523244 3.425263 5.991325 5.366167 22 C 3.901917 4.472777 6.137560 4.764169 2.429330 23 C 5.047225 5.070499 2.784130 5.164514 6.492903 24 C 4.918285 5.499482 6.981324 5.299220 3.573165 25 C 5.579698 3.462373 4.000900 6.491114 6.150771 26 C 6.145141 6.627601 8.273848 6.574082 4.714392 27 C 5.191886 5.763216 6.986294 5.326617 4.107614 28 C 7.331598 7.758058 9.370341 7.638513 5.958402 29 C 6.549714 7.031244 8.250345 6.590136 5.489090 30 C 7.509136 7.937996 9.363958 7.649086 6.285894 31 C 8.880806 9.262095 10.659273 8.949117 7.694412 32 H 1.090511 2.805163 2.624391 2.153851 2.109245 33 H 2.844260 1.088491 3.444160 4.160738 2.616905 34 H 2.713905 1.085526 2.897036 4.194379 2.999448 35 H 2.152620 4.155112 3.528723 1.087126 2.717236 36 H 2.164005 4.223718 2.687076 1.088701 3.431852 37 H 2.157774 4.685640 3.998017 1.088465 2.727883 38 H 3.217216 2.424495 2.679694 3.752818 3.738515 39 H 3.714531 3.900873 2.124975 3.557311 4.887985 40 H 5.153059 5.041753 3.415861 5.654497 6.458126 41 H 5.583492 5.722230 3.414075 5.325209 6.974164 42 H 4.934978 2.858283 3.743986 6.223709 5.502182 43 H 4.933712 5.333229 7.132022 5.807898 3.485453 44 H 6.434920 4.441912 4.784454 7.212575 7.006560 45 H 6.330173 6.793128 8.542837 6.885756 4.840580 46 H 4.538269 5.174804 6.140760 4.561384 3.700096 47 H 8.268756 8.654341 10.352307 8.612895 6.851995 48 H 7.010385 7.472155 8.496838 6.911342 6.118273 16 17 18 19 20 16 C 0.000000 17 C 2.365968 0.000000 18 C 6.606954 6.743348 0.000000 19 C 1.380285 2.780507 7.962441 0.000000 20 C 2.748868 1.388008 8.080293 2.420958 0.000000 21 C 3.401751 4.179927 6.807170 4.131447 4.802719 22 C 6.624341 7.223145 1.368453 7.976553 8.493430 23 C 2.357528 2.380033 8.589733 1.383273 1.382269 24 C 7.870866 7.710641 1.466390 9.216985 9.079950 25 C 4.526949 4.146180 7.321187 5.125361 4.780641 26 C 9.082192 9.066698 2.502682 10.443688 10.433224 27 C 8.058923 7.479551 2.473565 9.352680 8.849010 28 C 10.269624 10.051794 3.768294 11.622319 11.429634 29 C 9.372903 8.640349 3.749682 10.648330 9.997351 30 C 10.404241 9.865377 4.257922 11.719648 11.236464 31 C 11.744844 11.077797 5.684733 13.044663 12.437405 32 H 2.755732 3.819781 4.306280 3.971228 4.783830 33 H 4.118731 4.455088 3.598379 5.442069 5.706350 34 H 2.952521 4.206200 4.615928 4.239818 5.208951 35 H 4.571768 3.794614 4.045000 5.590019 4.955622 36 H 3.400296 2.934561 5.320838 4.176004 3.788791 37 H 4.568113 4.567642 4.311584 5.521359 5.516800 38 H 3.950347 2.850382 4.888025 4.997882 4.159006 39 H 3.342759 1.079589 6.521691 3.860049 2.142755 40 H 2.146641 3.859343 8.624223 1.078888 3.402962 41 H 3.828347 2.159341 8.839784 3.391365 1.079599 42 H 3.334522 4.684760 7.034398 3.999333 5.199070 43 H 7.536871 8.255983 2.209844 8.879970 9.514085 44 H 5.396467 4.662194 8.061081 5.867038 5.179627 45 H 9.208572 9.461326 2.732369 10.574397 10.803632 46 H 7.294439 6.519741 2.658588 8.542110 7.876816 47 H 11.200032 11.079809 4.641084 12.562280 12.456916 48 H 9.706939 8.718413 4.614405 10.925699 10.039600 21 22 23 24 25 21 C 0.000000 22 C 6.792860 0.000000 23 C 4.758274 8.796372 0.000000 24 C 7.844841 2.532099 9.730062 0.000000 25 C 2.085797 7.660928 5.214182 8.070097 0.000000 26 C 8.898640 3.021135 11.031420 1.398873 9.200422 27 C 8.028871 3.762318 9.673362 1.398679 7.906752 28 C 9.961852 4.400017 12.125102 2.417229 10.057893 29 C 9.190410 4.941777 10.898260 2.417862 8.884818 30 C 10.097641 5.201974 12.068884 2.791740 9.917609 31 C 11.342505 6.605317 13.332388 4.218570 11.017267 32 H 4.762770 4.221185 4.817169 5.678656 5.906328 33 H 3.242438 3.786570 6.091030 4.606363 3.877024 34 H 2.644458 4.392819 5.193928 5.887724 4.126471 35 H 6.311611 4.838410 5.719119 4.831276 6.493138 36 H 5.972652 5.784509 4.309076 6.350641 6.425652 37 H 6.860153 4.684817 5.913540 5.352323 7.509241 38 H 3.738709 5.603362 5.046385 5.575196 3.218544 39 H 4.667060 7.192573 3.363449 7.318693 4.224604 40 H 4.582144 8.489531 2.156389 9.942527 5.821667 41 H 5.636014 9.357508 2.136934 9.741747 5.292210 42 H 1.077065 6.816550 4.881584 8.187448 3.142360 43 H 7.514222 1.076327 9.763478 2.937864 8.450177 44 H 3.126486 8.510259 5.743166 8.680753 1.076976 45 H 9.032051 2.725163 11.280762 2.155998 9.555647 46 H 7.414125 4.022084 8.765535 2.139271 7.182317 47 H 10.816787 5.059593 13.115080 3.396914 10.973126 48 H 9.528281 5.879321 11.043232 3.397830 8.999769 26 27 28 29 30 26 C 0.000000 27 C 2.409467 0.000000 28 C 1.381294 2.782590 0.000000 29 C 2.783165 1.382008 2.421884 0.000000 30 C 2.404824 2.404268 1.398924 1.397827 0.000000 31 C 3.708687 3.709151 2.446723 2.446936 1.426831 32 H 6.798045 6.120530 8.059733 7.494799 8.368140 33 H 5.687072 4.900272 6.778083 6.130653 6.972645 34 H 6.902594 6.368001 8.127310 7.677217 8.472695 35 H 6.165411 4.608061 7.096595 5.788016 6.938423 36 H 7.645709 6.295309 8.691258 7.524690 8.641905 37 H 6.511045 5.523417 7.596020 6.764277 7.709873 38 H 6.895396 5.229523 7.747539 6.303601 7.493261 39 H 8.703670 6.908800 9.580826 7.977316 9.261519 40 H 11.111697 10.184948 12.338919 11.507829 12.524492 41 H 11.119680 9.379675 12.042182 10.448728 11.740638 42 H 9.173979 8.531617 10.317869 9.749426 10.583342 43 H 2.914003 4.303792 4.245381 5.302219 5.281153 44 H 9.814986 8.373931 10.569690 9.241039 10.309614 45 H 1.080639 3.393949 2.126167 3.863721 3.379170 46 H 3.383260 1.079708 3.862199 2.141565 3.387498 47 H 2.140545 3.862788 1.080216 3.399880 2.151923 48 H 3.863482 2.141764 3.399984 1.080331 2.150743 31 32 33 34 35 31 C 0.000000 32 H 9.765164 0.000000 33 H 8.285369 3.323906 0.000000 34 H 9.837889 2.566171 1.772904 0.000000 35 H 8.175914 3.051931 4.229953 4.681942 0.000000 36 H 9.913080 2.504989 4.713829 4.520676 1.770818 37 H 9.011431 2.479169 4.887953 4.821384 1.768626 38 H 8.659860 4.020202 2.537091 3.479543 3.451863 39 H 10.405592 4.267766 4.488610 4.656091 3.456357 40 H 13.875986 4.508304 6.120315 4.706367 6.473645 41 H 12.877542 5.752017 6.554539 6.210872 5.501293 42 H 11.875248 4.676900 3.636728 2.542185 6.700159 43 H 6.614158 5.154840 4.608304 5.156349 5.895321 44 H 11.319754 6.841135 4.762882 5.174289 7.103464 45 H 4.570761 6.830926 5.886350 6.901282 6.635355 46 H 4.585470 5.549054 4.421896 5.886450 3.746031 47 H 2.666983 8.936662 7.660861 8.955678 8.115158 48 H 2.667355 8.018677 6.622716 8.220833 5.999672 36 37 38 39 40 36 H 0.000000 37 H 1.767790 0.000000 38 H 3.927839 4.790573 0.000000 39 H 3.048378 4.603705 2.391009 0.000000 40 H 5.001191 6.191746 5.968584 4.938855 0.000000 41 H 4.433373 6.198787 4.715499 2.493953 4.286007 42 H 6.204217 6.981346 4.549272 5.329313 4.214480 43 H 6.825363 5.655298 6.582013 8.245810 9.326321 44 H 7.103066 8.264804 3.736609 4.583813 6.591969 45 H 7.966600 6.733487 7.411411 9.209879 11.154838 46 H 5.454883 4.900031 4.332908 5.893436 9.425417 47 H 9.678733 8.511842 8.770400 10.634898 13.241910 48 H 7.757337 7.163217 6.399626 7.950529 11.841687 41 42 43 44 45 41 H 0.000000 42 H 6.118554 0.000000 43 H 10.397164 7.468519 0.000000 44 H 5.492331 4.154971 9.303299 0.000000 45 H 11.562034 9.185898 2.257779 10.248909 0.000000 46 H 8.361540 7.980481 4.769427 7.620527 4.281482 47 H 13.090826 11.126784 4.696045 11.493787 2.449876 48 H 10.385902 10.176379 6.318968 9.242496 4.944016 46 47 48 46 H 0.000000 47 H 4.942410 0.000000 48 H 2.474867 4.291104 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890125 0.0625623 0.0604392 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.1425537056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.1027253772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000907 -0.002175 -0.002660 Rot= 1.000000 0.000188 0.000004 -0.000060 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= 40759788. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3323 2798. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3432 2634. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55594173 A.U. after 9 cycles NFock= 9 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 -0.000179124 0.000027525 0.000011217 2 9 -0.000015818 0.000021181 0.000116806 3 9 0.000242997 0.000033796 0.000075306 4 8 -0.000171386 -0.000178658 0.000073135 5 7 0.000056951 -0.000215025 0.000119559 6 7 -0.000023183 -0.000176418 0.000311081 7 7 -0.000231329 0.000168604 0.000133340 8 7 0.000443790 -0.000329632 -0.000133038 9 7 -0.000170176 -0.000112176 0.000236802 10 6 0.000230301 -0.000111121 -0.000169949 11 6 0.000038593 0.000091115 -0.000010881 12 6 -0.000096665 0.000112811 -0.000048493 13 6 -0.000042759 0.000018944 -0.000184278 14 6 0.000013843 0.000025291 -0.000151551 15 6 0.000150294 0.000046610 -0.000176080 16 6 -0.000023858 0.000030689 0.000028578 17 6 0.000090439 0.000046209 0.000196629 18 6 -0.000098812 0.000140152 -0.000091557 19 6 0.000082725 0.000006573 -0.000025661 20 6 -0.000011805 -0.000050165 0.000108034 21 6 -0.000047408 0.000157944 0.000010602 22 6 0.000121814 -0.000067076 0.000033142 23 6 -0.000323403 -0.000016401 -0.000192419 24 6 0.000112229 -0.000030123 -0.000044254 25 6 -0.000252839 0.000261422 -0.000100897 26 6 -0.000031018 0.000101179 -0.000206864 27 6 -0.000039616 -0.000042975 0.000046857 28 6 -0.000291827 -0.000030129 -0.000107976 29 6 0.000075545 -0.000076593 0.000316366 30 6 0.000120196 -0.000024339 0.000108270 31 6 0.000243873 0.000211757 -0.000435216 32 1 0.000088954 -0.000169530 0.000031424 33 1 0.000047050 -0.000030948 0.000022239 34 1 -0.000109377 -0.000073875 0.000008776 35 1 -0.000029113 0.000032814 0.000111065 36 1 -0.000060154 0.000002036 -0.000015345 37 1 0.000015511 -0.000022688 -0.000009696 38 1 0.000098409 0.000156698 -0.000092646 39 1 0.000086826 -0.000015469 0.000016774 40 1 -0.000005327 -0.000000317 -0.000042012 41 1 -0.000038099 0.000008858 0.000034461 42 1 -0.000061552 0.000030545 0.000077679 43 1 0.000002852 0.000010450 -0.000045286 44 1 -0.000006620 0.000032441 -0.000010785 45 1 -0.000026757 -0.000021666 0.000078638 46 1 -0.000100762 -0.000027803 0.000051827 47 1 0.000062438 0.000028115 -0.000054997 48 1 0.000063158 0.000019366 -0.000008726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443790 RMS 0.000128165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325866 RMS 0.000089902 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= -1.67D-05 DEPred=-1.81D-05 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 5.30D-02 DXNew= 8.2781D-01 1.5888D-01 Trust test= 9.22D-01 RLast= 5.30D-02 DXMaxT set to 4.92D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00236 0.00294 0.00377 0.00437 0.00703 Eigenvalues --- 0.01024 0.01188 0.01318 0.01452 0.01665 Eigenvalues --- 0.01720 0.01732 0.01783 0.01834 0.02009 Eigenvalues --- 0.02023 0.02117 0.02121 0.02182 0.02189 Eigenvalues --- 0.02209 0.02224 0.02226 0.02228 0.02239 Eigenvalues --- 0.02256 0.02261 0.02285 0.02285 0.02305 Eigenvalues --- 0.02313 0.02320 0.02332 0.02370 0.02456 Eigenvalues --- 0.02523 0.02566 0.02602 0.03957 0.04432 Eigenvalues --- 0.04802 0.05454 0.05677 0.05688 0.05769 Eigenvalues --- 0.05834 0.06452 0.07598 0.09193 0.12634 Eigenvalues --- 0.14412 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16081 0.16172 0.16570 Eigenvalues --- 0.16843 0.17518 0.18597 0.21992 0.22130 Eigenvalues --- 0.22396 0.22981 0.23378 0.23623 0.23796 Eigenvalues --- 0.24052 0.24350 0.24647 0.24826 0.24962 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25252 Eigenvalues --- 0.26785 0.26970 0.28833 0.29682 0.29968 Eigenvalues --- 0.30413 0.31594 0.32797 0.33894 0.34540 Eigenvalues --- 0.34949 0.34972 0.34997 0.35298 0.35461 Eigenvalues --- 0.35859 0.35931 0.35945 0.35983 0.36040 Eigenvalues --- 0.36055 0.36144 0.36206 0.36353 0.36470 Eigenvalues --- 0.36596 0.38713 0.41354 0.42129 0.42889 Eigenvalues --- 0.43529 0.43761 0.45088 0.46137 0.46287 Eigenvalues --- 0.47183 0.47346 0.47981 0.48034 0.48245 Eigenvalues --- 0.48374 0.48839 0.48870 0.49580 0.52690 Eigenvalues --- 0.53103 0.53795 0.55432 0.57249 0.59999 Eigenvalues --- 0.61811 0.66199 1.28738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.65476240D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45393 -0.33322 -0.15117 0.03045 Iteration 1 RMS(Cart)= 0.01511892 RMS(Int)= 0.00003283 Iteration 2 RMS(Cart)= 0.00007131 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29503 0.00001 -0.00058 -0.00014 -0.00073 3.29430 R2 3.23274 0.00017 -0.00027 0.00030 0.00003 3.23277 R3 2.55584 0.00010 -0.00030 0.00002 -0.00028 2.55556 R4 2.53210 -0.00026 0.00046 -0.00013 0.00032 2.53242 R5 2.65684 -0.00003 -0.00012 0.00021 0.00009 2.65693 R6 1.83582 0.00014 0.00005 0.00019 0.00024 1.83606 R7 2.55124 0.00020 -0.00035 0.00045 0.00011 2.55134 R8 2.73001 0.00014 0.00053 0.00038 0.00091 2.73091 R9 2.53069 0.00002 -0.00008 -0.00017 -0.00025 2.53044 R10 2.44722 -0.00026 0.00029 -0.00014 0.00015 2.44736 R11 2.59961 -0.00018 -0.00020 -0.00015 -0.00034 2.59927 R12 2.49515 0.00002 0.00011 -0.00004 0.00006 2.49522 R13 2.49576 -0.00014 0.00003 0.00011 0.00014 2.49590 R14 2.55523 -0.00026 -0.00016 -0.00025 -0.00041 2.55482 R15 2.19115 -0.00028 0.00001 -0.00012 -0.00011 2.19104 R16 2.93541 0.00010 -0.00093 0.00041 -0.00051 2.93489 R17 2.91659 0.00009 0.00001 0.00041 0.00042 2.91701 R18 2.88446 -0.00008 -0.00017 -0.00021 -0.00038 2.88408 R19 2.88371 0.00002 -0.00031 0.00006 -0.00024 2.88347 R20 2.83451 0.00000 -0.00021 0.00011 -0.00010 2.83441 R21 2.06077 0.00004 -0.00018 -0.00001 -0.00018 2.06058 R22 2.05695 0.00004 -0.00003 0.00006 0.00003 2.05698 R23 2.05135 0.00007 0.00019 0.00008 0.00027 2.05161 R24 2.62623 0.00008 0.00026 0.00019 0.00045 2.62668 R25 2.63135 -0.00025 -0.00030 -0.00039 -0.00069 2.63065 R26 2.05437 -0.00009 0.00006 -0.00020 -0.00014 2.05423 R27 2.05735 0.00006 0.00005 0.00014 0.00019 2.05753 R28 2.05690 0.00002 0.00004 0.00004 0.00007 2.05697 R29 2.60836 0.00001 0.00010 0.00004 0.00014 2.60850 R30 2.62296 0.00005 0.00017 0.00010 0.00028 2.62323 R31 2.04013 0.00004 0.00001 0.00008 0.00009 2.04022 R32 2.58600 0.00001 0.00016 0.00002 0.00018 2.58618 R33 2.77108 0.00001 -0.00015 0.00006 -0.00008 2.77099 R34 2.61401 0.00001 -0.00020 0.00002 -0.00018 2.61382 R35 2.03880 -0.00003 -0.00005 -0.00004 -0.00009 2.03872 R36 2.61211 -0.00009 -0.00018 -0.00015 -0.00033 2.61178 R37 2.04015 -0.00002 -0.00008 -0.00003 -0.00011 2.04003 R38 2.03536 0.00007 -0.00006 0.00015 0.00009 2.03545 R39 2.03396 -0.00003 -0.00008 -0.00004 -0.00012 2.03384 R40 2.64349 -0.00014 0.00004 -0.00014 -0.00010 2.64338 R41 2.64312 -0.00019 -0.00042 -0.00018 -0.00061 2.64251 R42 2.03519 0.00004 -0.00009 0.00012 0.00003 2.03522 R43 2.61027 -0.00001 0.00013 -0.00004 0.00009 2.61036 R44 2.04211 0.00008 -0.00004 0.00013 0.00009 2.04221 R45 2.61162 0.00007 0.00023 0.00008 0.00031 2.61193 R46 2.04035 0.00006 0.00010 0.00007 0.00017 2.04052 R47 2.64358 -0.00013 -0.00023 -0.00012 -0.00035 2.64323 R48 2.04131 0.00002 -0.00005 0.00004 -0.00002 2.04130 R49 2.64151 -0.00014 -0.00004 -0.00018 -0.00022 2.64129 R50 2.04153 0.00002 -0.00010 0.00003 -0.00007 2.04146 R51 2.69632 0.00017 0.00012 0.00022 0.00034 2.69666 A1 1.55988 -0.00004 -0.00006 0.00014 0.00007 1.55995 A2 1.86429 0.00027 -0.00062 0.00137 0.00075 1.86505 A3 2.09217 0.00024 0.00008 0.00083 0.00091 2.09309 A4 1.91282 -0.00022 0.00002 -0.00048 -0.00046 1.91236 A5 2.26864 -0.00002 -0.00018 -0.00021 -0.00039 2.26825 A6 1.95335 0.00017 -0.00041 0.00035 -0.00006 1.95329 A7 1.78937 0.00021 -0.00078 0.00111 0.00034 1.78971 A8 1.79037 0.00033 -0.00132 0.00128 -0.00004 1.79033 A9 1.87319 -0.00012 -0.00157 -0.00020 -0.00177 1.87142 A10 1.89639 0.00014 -0.00064 0.00093 0.00029 1.89668 A11 1.92924 -0.00000 0.00044 -0.00055 -0.00011 1.92913 A12 1.91984 0.00006 0.00138 0.00044 0.00183 1.92166 A13 1.91096 0.00012 0.00088 0.00031 0.00119 1.91216 A14 1.93325 -0.00019 -0.00052 -0.00091 -0.00143 1.93182 A15 1.93952 -0.00013 -0.00059 -0.00050 -0.00109 1.93843 A16 1.94772 0.00000 0.00003 0.00021 0.00024 1.94796 A17 1.85245 0.00011 0.00052 0.00099 0.00151 1.85396 A18 1.92293 0.00009 -0.00029 0.00030 0.00002 1.92295 A19 1.91439 -0.00001 0.00012 -0.00049 -0.00037 1.91402 A20 1.88460 -0.00007 0.00026 -0.00051 -0.00025 1.88435 A21 1.92814 0.00027 -0.00032 0.00105 0.00074 1.92888 A22 1.90165 -0.00000 -0.00006 0.00051 0.00045 1.90210 A23 1.88206 -0.00013 -0.00032 -0.00094 -0.00125 1.88081 A24 1.88886 -0.00009 0.00021 0.00019 0.00040 1.88926 A25 1.95538 -0.00011 0.00031 -0.00080 -0.00050 1.95488 A26 1.90717 0.00006 0.00017 0.00001 0.00019 1.90736 A27 2.13851 0.00012 -0.00050 0.00038 -0.00013 2.13838 A28 2.11119 -0.00017 0.00042 -0.00053 -0.00011 2.11109 A29 2.03348 0.00005 0.00008 0.00015 0.00024 2.03372 A30 1.91617 -0.00013 0.00035 -0.00041 -0.00006 1.91611 A31 1.93031 -0.00000 -0.00026 0.00000 -0.00026 1.93005 A32 1.92191 0.00004 0.00004 0.00013 0.00017 1.92208 A33 1.90153 0.00006 -0.00015 0.00014 -0.00001 1.90152 A34 1.89837 0.00003 -0.00006 0.00005 -0.00000 1.89836 A35 1.89503 0.00000 0.00009 0.00008 0.00017 1.89520 A36 1.98704 -0.00003 0.00036 -0.00023 0.00013 1.98718 A37 2.11737 0.00002 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2.14091 A56 2.21625 -0.00005 -0.00104 -0.00006 -0.00110 2.21515 A57 1.92417 -0.00006 0.00002 -0.00017 -0.00016 1.92401 A58 2.10823 0.00006 -0.00023 0.00018 -0.00005 2.10818 A59 2.25078 -0.00000 0.00022 -0.00001 0.00021 2.25099 A60 2.06741 0.00001 -0.00016 -0.00000 -0.00016 2.06725 A61 2.08325 0.00006 -0.00010 0.00009 -0.00001 2.08324 A62 2.13253 -0.00007 0.00025 -0.00008 0.00017 2.13270 A63 2.12420 0.00017 0.00017 0.00030 0.00046 2.12467 A64 2.08343 -0.00013 0.00002 -0.00018 -0.00016 2.08327 A65 2.07555 -0.00004 -0.00019 -0.00012 -0.00031 2.07525 A66 2.00520 -0.00028 0.00129 -0.00144 -0.00015 2.00505 A67 2.12265 0.00014 -0.00057 0.00070 0.00014 2.12279 A68 2.15532 0.00013 -0.00073 0.00073 0.00001 2.15533 A69 2.10817 0.00002 0.00014 0.00004 0.00018 2.10835 A70 2.09899 -0.00004 -0.00003 -0.00008 -0.00011 2.09889 A71 2.07599 0.00001 -0.00011 0.00004 -0.00007 2.07592 A72 2.10844 -0.00004 0.00011 -0.00005 0.00006 2.10850 A73 2.07321 -0.00009 0.00003 -0.00024 -0.00021 2.07300 A74 2.10154 0.00012 -0.00014 0.00029 0.00015 2.10169 A75 2.09019 0.00011 0.00001 0.00024 0.00025 2.09043 A76 2.10021 0.00003 0.00002 0.00012 0.00014 2.10034 A77 2.09278 -0.00014 -0.00002 -0.00036 -0.00039 2.09240 A78 2.08987 0.00014 0.00005 0.00030 0.00035 2.09022 A79 2.10101 -0.00001 -0.00005 0.00004 -0.00001 2.10099 A80 2.09231 -0.00014 -0.00000 -0.00034 -0.00034 2.09197 A81 2.09415 -0.00019 -0.00013 -0.00040 -0.00053 2.09361 A82 2.09370 0.00015 0.00010 0.00041 0.00051 2.09421 A83 2.09534 0.00005 0.00003 -0.00000 0.00002 2.09536 A84 3.14507 -0.00032 0.00219 -0.01438 -0.01218 3.13289 A85 3.14113 0.00003 -0.00027 0.00157 0.00130 3.14243 D1 0.00488 0.00001 -0.00020 -0.00004 -0.00024 0.00465 D2 -3.13162 0.00003 -0.00006 0.00104 0.00097 -3.13065 D3 -0.00496 0.00001 -0.00022 0.00054 0.00032 -0.00464 D4 3.13329 -0.00000 0.00005 0.00010 0.00015 3.13344 D5 -2.88282 0.00003 0.00073 -0.00016 0.00057 -2.88225 D6 -0.80745 0.00011 0.00115 0.00076 0.00191 -0.80554 D7 1.31737 -0.00004 0.00037 -0.00011 0.00026 1.31763 D8 3.02374 -0.00002 -0.00047 -0.00059 -0.00105 3.02269 D9 0.01580 -0.00003 0.00014 -0.00155 -0.00140 0.01439 D10 -1.01940 -0.00000 0.00336 0.00098 0.00434 -1.01506 D11 1.05343 0.00005 0.00339 0.00215 0.00554 1.05897 D12 3.12160 0.00005 0.00338 0.00192 0.00531 3.12690 D13 1.95762 0.00000 0.00263 0.00217 0.00480 1.96241 D14 -2.25274 0.00005 0.00265 0.00335 0.00600 -2.24674 D15 -0.18457 0.00005 0.00265 0.00311 0.00577 -0.17880 D16 -0.02237 0.00004 -0.00011 0.00159 0.00148 -0.02089 D17 3.12466 0.00003 0.00068 0.00133 0.00201 3.12667 D18 -3.01259 -0.00000 0.00055 0.00040 0.00095 -3.01163 D19 0.13445 -0.00000 0.00135 0.00013 0.00148 0.13593 D20 -0.00332 -0.00002 0.00056 -0.00048 0.00008 -0.00323 D21 3.13298 -0.00005 0.00042 -0.00160 -0.00118 3.13180 D22 -0.00067 0.00003 -0.00075 0.00093 0.00018 -0.00049 D23 -3.13520 0.00000 -0.00116 -0.00014 -0.00130 -3.13649 D24 -0.00461 0.00002 -0.00015 0.00108 0.00092 -0.00368 D25 3.13177 0.00000 0.00001 0.00029 0.00030 3.13207 D26 0.01803 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3.14016 D116 -0.00048 0.00000 0.00010 0.00003 0.00013 -0.00035 D117 -0.00032 -0.00000 0.00006 0.00001 0.00007 -0.00025 D118 -3.13983 -0.00000 0.00025 -0.00010 0.00015 -3.13968 D119 3.13650 0.00000 -0.00003 0.00018 0.00015 3.13665 D120 -0.00301 0.00000 0.00016 0.00007 0.00023 -0.00278 D121 0.00151 -0.00000 -0.00009 -0.00005 -0.00013 0.00137 D122 3.14101 0.00000 -0.00028 0.00006 -0.00021 3.14080 D123 -3.14131 -0.00000 0.00010 -0.00008 0.00002 -3.14130 D124 -0.00181 0.00000 -0.00009 0.00003 -0.00006 -0.00187 Item Value Threshold Converged? Maximum Force 0.000326 0.000002 NO RMS Force 0.000090 0.000001 NO Maximum Displacement 0.070880 0.000006 NO RMS Displacement 0.015106 0.000004 NO Predicted change in Energy=-8.270918D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745361 -1.598342 2.603138 2 9 0 -3.553195 -0.917049 1.742725 3 9 0 -6.929463 -0.941138 -1.488953 4 8 0 -0.778274 0.290953 -1.225236 5 7 0 -2.166651 1.987678 0.790152 6 7 0 1.558655 -1.047540 0.241429 7 7 0 -1.960914 2.719882 -0.325355 8 7 0 -3.781050 3.459035 0.776536 9 7 0 8.645285 0.822074 -1.727131 10 6 0 -1.498817 -0.194283 -0.119724 11 6 0 -0.867547 -1.556149 0.278859 12 6 0 -1.361484 0.814111 1.040892 13 6 0 -2.966382 -0.398887 -0.485305 14 6 0 -0.782308 -2.493531 -0.922104 15 6 0 0.489148 -1.377481 0.893004 16 6 0 -3.927985 -0.753298 0.453715 17 6 0 -3.407465 -0.235425 -1.795501 18 6 0 2.652870 -0.945767 1.068631 19 6 0 -5.261797 -0.941665 0.152296 20 6 0 -4.737145 -0.414795 -2.151522 21 6 0 -3.260205 2.431603 1.422712 22 6 0 2.396809 -1.207642 2.387258 23 6 0 -5.640783 -0.765099 -1.166176 24 6 0 3.946595 -0.572630 0.487927 25 6 0 -2.953980 3.589178 -0.284971 26 6 0 5.123913 -0.587865 1.243165 27 6 0 4.010612 -0.191581 -0.855989 28 6 0 6.331737 -0.228130 0.677603 29 6 0 5.213683 0.169113 -1.432987 30 6 0 6.382785 0.153398 -0.667125 31 6 0 7.628441 0.523666 -1.256704 32 1 0 -1.524809 -1.987020 1.034742 33 1 0 -0.316579 1.110431 1.113086 34 1 0 -1.680159 0.390012 1.988130 35 1 0 -0.104059 -2.080059 -1.664196 36 1 0 -1.763641 -2.625858 -1.374828 37 1 0 -0.409455 -3.467756 -0.611126 38 1 0 -1.009102 1.229764 -1.321990 39 1 0 -2.679094 0.032443 -2.546062 40 1 0 -5.973319 -1.211831 0.916919 41 1 0 -5.072232 -0.287593 -3.169825 42 1 0 -3.625989 1.986969 2.333026 43 1 0 3.072656 -1.189387 3.224656 44 1 0 -3.077130 4.341664 -1.045568 45 1 0 5.101694 -0.890877 2.280265 46 1 0 3.100781 -0.181974 -1.437430 47 1 0 7.236685 -0.244277 1.267226 48 1 0 5.254903 0.463772 -2.471503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436447 0.000000 3 F 8.722388 4.673704 0.000000 4 O 4.532918 4.238896 6.278911 0.000000 5 N 4.962487 3.356685 6.037936 2.977962 0.000000 6 N 2.557831 5.329346 8.663353 3.066579 4.836481 7 N 5.877674 4.476558 6.280407 2.847476 1.350113 8 N 7.028651 4.487265 5.865703 4.802135 2.184345 9 N 9.328367 12.801069 15.676046 9.451849 11.162137 10 C 3.797591 2.865584 5.650177 1.405985 2.456589 11 C 2.829403 3.124749 6.344307 2.383707 3.808911 12 C 3.563614 2.879771 6.362657 2.397741 1.445138 13 C 4.975360 2.361558 4.123998 2.410642 2.821711 14 C 3.944930 4.155048 6.365434 2.800938 4.992941 15 C 1.743269 4.156268 7.803839 2.979424 4.288139 16 C 5.212896 1.352342 3.580239 3.718872 3.275429 17 C 6.200930 3.606229 3.605062 2.741336 3.628692 18 C 2.533605 6.242634 9.917781 4.308602 5.648933 19 C 6.521027 2.334392 2.339831 4.849630 4.309042 20 C 7.352921 4.101116 2.349956 4.126590 4.586149 21 C 5.803311 3.376643 5.772056 4.213548 1.339052 22 C 1.710710 5.991863 10.103236 5.037564 5.795342 23 C 7.462229 3.583687 1.340101 4.976216 4.845059 24 C 3.971662 7.611832 11.060402 5.099519 6.634628 25 C 6.995475 4.977618 6.146365 4.061537 2.083405 26 C 4.694923 8.697708 12.364188 6.457641 7.745383 27 C 4.960484 8.030616 10.983976 4.827279 6.754076 28 C 6.065703 9.965991 13.455920 7.378516 8.783227 29 C 6.275357 9.387388 12.193924 5.996796 7.919524 30 C 6.748612 10.279929 13.382427 7.184092 8.864598 31 C 8.171786 11.666242 14.633255 8.409994 10.113198 32 H 2.786505 2.400089 6.055839 3.294537 4.033610 33 H 3.268857 3.870763 7.396606 2.520408 2.072828 34 H 3.196081 2.297149 6.435624 3.339001 2.055326 35 H 4.377637 4.985604 6.921993 2.503788 5.179247 36 H 4.814052 3.980159 5.434797 3.082388 5.112169 37 H 3.893559 4.682929 7.047331 3.826362 5.900261 38 H 5.146159 4.524786 6.308040 0.971601 2.524975 39 H 6.395359 4.478758 4.486755 2.329061 3.900752 40 H 6.937823 2.574073 2.603018 5.816844 4.974299 41 H 8.299973 5.180428 2.588776 4.749128 5.413010 42 H 5.660046 2.964300 5.839031 4.862836 2.123706 43 H 2.443324 6.795013 11.059933 6.068163 6.593246 44 H 7.950357 5.971204 6.553248 4.661039 3.120912 45 H 4.425199 8.671605 12.607865 6.946890 7.958351 46 H 4.886747 7.411418 10.059065 3.913535 6.116809 47 H 6.764277 10.821286 14.448595 8.410613 9.676360 48 H 7.095087 9.861489 12.304387 6.162976 8.248645 6 7 8 9 10 6 N 0.000000 7 N 5.186721 0.000000 8 N 7.007711 2.252422 0.000000 9 N 7.588874 10.865455 12.947421 0.000000 10 C 3.194779 2.957731 4.399841 10.320831 0.000000 11 C 2.479221 4.454769 5.821362 10.008692 1.553078 12 C 3.554166 2.420312 3.594413 10.382555 1.543615 13 C 4.628699 3.280742 4.139987 11.741537 1.526191 14 C 2.987442 5.378187 6.878290 10.026007 2.538453 15 C 1.295089 4.927025 6.452909 8.844530 2.525387 16 C 5.498624 4.066853 4.227239 12.857877 2.557770 17 C 5.428717 3.603842 4.517076 12.099247 2.540248 18 C 1.375474 6.055344 7.802752 6.844749 4.383312 19 C 6.821856 4.952868 4.684917 14.143901 3.846113 20 C 6.764886 4.568210 4.949161 13.446166 3.829308 21 C 6.059808 2.197043 1.320773 12.419854 3.518078 22 C 2.309268 6.463239 7.908113 7.751864 4.742126 23 C 7.341187 5.137461 5.007599 14.384906 4.310078 24 C 2.447153 6.811808 8.720901 5.378603 5.492258 25 C 6.491542 1.320411 1.351954 12.011646 4.057016 26 C 3.731734 7.974723 9.792523 4.817743 6.772955 27 C 2.819412 6.664632 8.757976 4.823544 5.558409 28 C 4.862509 8.858034 10.764453 3.498311 7.871115 29 C 4.200374 7.694681 9.829080 3.505534 6.849407 30 C 5.053707 8.736187 10.784941 2.586435 7.908235 31 C 6.446347 9.881625 11.955206 1.159449 9.225780 32 H 3.319596 4.918839 5.900577 10.906409 2.132457 33 H 2.988833 2.713537 4.199020 9.405583 2.149369 34 H 3.950624 3.295350 3.911599 10.982014 2.194842 35 H 2.731688 5.317880 7.082302 9.218316 2.808363 36 H 4.017590 5.451353 6.761970 10.970784 2.749178 37 H 3.233845 6.385573 7.827751 10.081489 3.484797 38 H 3.771441 2.029700 4.130032 9.671480 1.926960 39 H 5.186038 3.559446 4.898520 11.381376 2.707688 40 H 7.563988 5.753347 5.161661 14.994377 4.704381 41 H 7.495521 5.178437 5.592686 13.837738 4.699055 42 H 6.361097 3.221277 2.147948 12.977905 3.911355 43 H 3.348427 7.295327 8.635648 7.721422 5.750954 44 H 7.224291 2.096383 2.143502 12.258346 4.891122 45 H 4.090785 8.349088 10.004303 5.616980 7.057757 46 H 2.438426 5.939549 8.094331 5.642124 4.784643 47 H 5.825592 9.793793 11.633821 3.476698 8.845062 48 H 4.827661 7.859007 10.058320 3.489579 7.181688 11 12 13 14 15 11 C 0.000000 12 C 2.538268 0.000000 13 C 2.515614 2.525142 0.000000 14 C 1.525865 3.889640 3.057533 0.000000 15 C 1.499905 2.872244 3.846825 2.481287 0.000000 16 C 3.168821 3.064062 1.389980 3.849230 4.482593 17 C 3.535318 3.651396 1.392081 3.571178 4.869902 18 C 3.659186 4.383262 5.855749 4.261344 2.213350 19 C 4.438811 4.368615 2.443373 4.860909 5.814804 20 C 4.709908 4.805914 2.431488 4.633934 6.124544 21 C 4.789090 2.523332 3.426154 5.991250 5.370973 22 C 3.901643 4.474925 6.137550 4.765729 2.429159 23 C 5.049522 5.067293 2.783903 5.162541 6.495482 24 C 4.918026 5.514030 6.983310 5.295335 3.572928 25 C 5.580815 3.463373 3.993112 6.490103 6.157146 26 C 6.145327 6.638285 8.275034 6.572929 4.714568 27 C 5.190989 5.785240 6.989909 5.317465 4.106829 28 C 7.331597 7.771994 9.372114 7.635492 5.958461 29 C 6.548916 7.054710 8.254344 6.580470 5.488481 30 C 7.508978 7.957862 9.367230 7.642631 6.285901 31 C 8.880619 9.283429 10.662853 8.941819 7.694485 32 H 1.090413 2.805896 2.628848 2.153394 2.108945 33 H 2.847833 1.088506 3.443015 4.165027 2.624373 34 H 2.714680 1.085667 2.897345 4.194093 3.004866 35 H 2.152408 4.156302 3.522644 1.087051 2.717495 36 H 2.163780 4.222656 2.682767 1.088799 3.431700 37 H 2.157814 4.687207 3.996456 1.088504 2.727479 38 H 3.216220 2.424903 2.680204 3.751569 3.734792 39 H 3.712884 3.900429 2.124924 3.551842 4.883934 40 H 5.156994 5.038733 3.415959 5.654322 6.464634 41 H 5.584088 5.719575 3.413743 5.321828 6.973046 42 H 4.937843 2.858879 3.751051 6.225535 5.507045 43 H 4.933298 5.333332 7.131527 5.810091 3.485183 44 H 6.435882 4.443015 4.774829 7.211196 7.013203 45 H 6.330880 6.798213 8.543084 6.888044 4.841163 46 H 4.536698 5.200584 6.145247 4.548322 3.698754 47 H 8.269005 8.666021 10.353639 8.611420 6.852259 48 H 7.009206 7.499082 8.501687 6.898854 6.117396 16 17 18 19 20 16 C 0.000000 17 C 2.366031 0.000000 18 C 6.612324 6.740587 0.000000 19 C 1.380358 2.780509 7.967537 0.000000 20 C 2.748924 1.388154 8.078592 2.420832 0.000000 21 C 3.395361 4.182298 6.818831 4.123016 4.801925 22 C 6.629331 7.220130 1.368547 7.982483 8.492492 23 C 2.357512 2.379981 8.591373 1.383176 1.382093 24 C 7.876727 7.707785 1.466347 9.221893 9.077386 25 C 4.511256 4.137020 7.337216 5.103504 4.763978 26 C 9.087764 9.063229 2.502920 10.448834 10.430451 27 C 8.065493 7.477465 2.473141 9.357181 8.845987 28 C 10.275593 10.048301 3.768550 11.627343 11.426239 29 C 9.379796 8.638244 3.749509 10.652822 9.993809 30 C 10.411069 9.862729 4.258319 11.724628 11.232948 31 C 11.751900 11.075096 5.685307 13.049548 12.433387 32 H 2.763136 3.823971 4.305619 3.979517 4.789914 33 H 4.117100 4.452503 3.612140 5.439614 5.703103 34 H 2.952001 4.206022 4.626546 4.239313 5.208608 35 H 4.568178 3.785817 4.044209 5.585503 4.947330 36 H 3.396239 2.931432 5.319659 4.172015 3.785998 37 H 4.569707 4.564950 4.308114 5.523510 5.515640 38 H 3.950385 2.850112 4.884470 4.997403 4.158245 39 H 3.343019 1.079639 6.515577 3.860100 2.142721 40 H 2.146672 3.859299 8.631625 1.078843 3.402752 41 H 3.828345 2.159383 8.836001 3.391200 1.079539 42 H 3.336477 4.693775 7.044410 4.001044 5.207141 43 H 7.541702 8.252514 2.209980 8.886161 9.512953 44 H 5.378702 4.649867 8.078346 5.841337 5.157779 45 H 9.213594 9.457657 2.732729 10.579828 10.801396 46 H 7.301123 6.518308 2.657884 8.546173 7.873831 47 H 11.205836 11.076024 4.641431 12.567476 12.453494 48 H 9.714092 8.716793 4.614101 10.929800 10.035700 21 22 23 24 25 21 C 0.000000 22 C 6.795312 0.000000 23 C 4.752725 8.799183 0.000000 24 C 7.863663 2.532298 9.730926 0.000000 25 C 2.085650 7.666892 5.191836 8.095428 0.000000 26 C 8.913072 3.021617 11.032452 1.398818 9.221455 27 C 8.058434 3.762365 9.673395 1.398359 7.945171 28 C 9.981719 4.400684 12.125555 2.417345 10.085779 29 C 9.223918 4.942116 10.897861 2.417769 8.928914 30 C 10.126445 5.202854 12.068922 2.792183 9.956194 31 C 11.374625 6.606501 13.331969 4.219193 11.060256 32 H 4.763019 4.220879 4.824766 5.677655 5.905773 33 H 3.241342 3.789386 6.087676 4.625815 3.880030 34 H 2.642790 4.396984 5.193310 5.902342 4.126048 35 H 6.312318 4.840427 5.712482 4.828227 6.493424 36 H 5.970247 5.785670 4.305600 6.347630 6.421165 37 H 6.860445 4.687594 5.914323 5.344609 7.508748 38 H 3.747702 5.594613 5.045416 5.575245 3.228745 39 H 4.673845 7.186115 3.363296 7.312384 4.223560 40 H 4.570714 8.498291 2.156255 9.949739 5.797468 41 H 5.636387 9.354904 2.136790 9.736510 5.276241 42 H 1.077111 6.817813 4.886481 8.203656 3.142066 43 H 7.514233 1.076261 9.766445 2.938340 8.454141 44 H 3.126381 8.517224 5.715409 8.708307 1.076991 45 H 9.038563 2.725471 11.282490 2.155925 9.567926 46 H 7.448043 4.021916 8.765190 2.138928 7.225640 47 H 10.833707 5.060330 13.115711 3.397030 10.997925 48 H 9.567880 5.879616 11.042190 3.397650 9.051786 26 27 28 29 30 26 C 0.000000 27 C 2.408926 0.000000 28 C 1.381343 2.782240 0.000000 29 C 2.782600 1.382175 2.421248 0.000000 30 C 2.404878 2.404555 1.398737 1.397710 0.000000 31 C 3.709111 3.709560 2.447076 2.447006 1.427011 32 H 6.797542 6.118770 8.058943 7.493055 8.367066 33 H 5.700884 4.929206 6.795697 6.160549 6.997610 34 H 6.914232 6.388438 8.141870 7.699214 8.492198 35 H 6.165313 4.598920 7.094585 5.778461 6.932650 36 H 7.644979 6.287838 8.688885 7.516535 8.636514 37 H 6.507713 5.507293 7.589445 6.746996 7.697430 38 H 6.891855 5.237835 7.746725 6.313506 7.498494 39 H 8.696548 6.903529 9.573662 7.972048 9.255414 40 H 11.119547 10.191320 12.346633 11.514255 12.531814 41 H 11.114225 9.373426 12.035645 10.441515 11.733516 42 H 9.185769 8.557662 10.334573 9.778919 10.608414 43 H 2.914754 4.304305 4.246540 5.303127 5.282612 44 H 9.838478 8.415602 10.600902 9.289664 10.352526 45 H 1.080689 3.393459 2.126209 3.863207 3.379174 46 H 3.382809 1.079796 3.861939 2.141877 3.387831 47 H 2.140663 3.862430 1.080207 3.399203 2.151512 48 H 3.862882 2.141876 3.399290 1.080295 2.150403 31 32 33 34 35 31 C 0.000000 32 H 9.764028 0.000000 33 H 8.311650 3.325682 0.000000 34 H 9.858846 2.565806 1.773149 0.000000 35 H 8.169271 3.051467 4.235291 4.682395 0.000000 36 H 9.906799 2.504233 4.716308 4.517956 1.770831 37 H 8.997555 2.479006 4.892988 4.822156 1.768594 38 H 8.666601 4.020925 2.534448 3.480287 3.448353 39 H 10.399472 4.269984 4.486971 4.656675 3.445455 40 H 13.883244 4.517083 6.118014 4.705807 6.470254 41 H 12.869548 5.757659 6.550880 6.210459 5.492048 42 H 11.903344 4.679006 3.634387 2.540764 6.702425 43 H 6.616064 5.154477 4.608124 5.158754 5.897940 44 H 11.367978 6.840295 4.766686 5.174013 7.103547 45 H 4.571163 6.831061 5.892811 6.907934 6.638734 46 H 4.585880 5.546702 4.455759 5.909231 3.731642 47 H 2.667101 8.936161 7.675336 8.968396 8.114792 48 H 2.667022 8.016522 6.656489 8.245535 5.986760 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.929115 4.788694 0.000000 39 H 3.045720 4.598546 2.391820 0.000000 40 H 4.997296 6.195215 5.968044 4.938863 0.000000 41 H 4.431283 6.196923 4.714434 2.493714 4.285750 42 H 6.204410 6.983419 4.558575 5.340626 4.212795 43 H 6.827040 5.659443 6.571532 8.238731 9.335728 44 H 7.097890 8.263913 3.746608 4.580317 6.563579 45 H 7.968858 6.735964 7.403728 9.202533 11.163227 46 H 5.444180 4.878616 4.347122 5.889143 9.430952 47 H 9.677719 8.507790 8.767545 10.627343 13.250022 48 H 7.746513 7.141629 6.414505 7.946063 11.847447 41 42 43 44 45 41 H 0.000000 42 H 6.127530 0.000000 43 H 10.394317 7.467000 0.000000 44 H 5.470184 4.154604 9.308448 0.000000 45 H 11.557517 9.190062 2.257870 10.263227 0.000000 46 H 8.355267 8.010624 4.769771 7.667036 4.281058 47 H 13.084293 11.140560 4.697223 11.521920 2.450006 48 H 10.377953 10.211458 6.319918 9.300221 4.943466 46 47 48 46 H 0.000000 47 H 4.942140 0.000000 48 H 2.475184 4.290325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897033 0.0623856 0.0603992 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9704178386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.9305815343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000242 -0.000035 -0.000537 Rot= 1.000000 0.000136 0.000022 0.000123 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 3.33D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2503 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3344 2790. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55594306 A.U. after 9 cycles NFock= 9 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 -0.000089261 -0.000020762 0.000157285 2 9 0.000102002 -0.000070317 0.000150425 3 9 0.000338485 0.000046906 0.000093358 4 8 -0.000129554 0.000278067 0.000021537 5 7 0.000236417 -0.000128596 0.000012688 6 7 -0.000195216 -0.000204493 0.000310071 7 7 -0.000063319 -0.000134258 -0.000067592 8 7 0.000429462 -0.000376940 0.000078863 9 7 -0.000293897 0.000048081 -0.000223612 10 6 0.000166638 0.000235508 -0.000212638 11 6 0.000052186 -0.000027851 0.000021445 12 6 -0.000128108 0.000157020 0.000065077 13 6 -0.000153736 -0.000043189 0.000177726 14 6 -0.000039248 -0.000101673 -0.000194731 15 6 0.000124576 0.000230694 -0.000296155 16 6 -0.000065302 0.000043728 -0.000215225 17 6 -0.000101860 -0.000077406 -0.000132576 18 6 -0.000027345 0.000038079 0.000047604 19 6 0.000223645 0.000023100 0.000079247 20 6 0.000142639 -0.000029415 0.000092647 21 6 -0.000400451 0.000177929 0.000176700 22 6 0.000093619 0.000015885 -0.000042174 23 6 -0.000534498 -0.000056929 -0.000253753 24 6 0.000141410 -0.000060063 0.000076415 25 6 0.000000682 0.000214818 -0.000138321 26 6 0.000046898 0.000080182 -0.000124176 27 6 0.000004883 0.000055858 -0.000283405 28 6 -0.000137508 -0.000053551 0.000091874 29 6 -0.000102746 -0.000094089 0.000309268 30 6 -0.000158978 0.000145301 -0.000519682 31 6 0.000506894 -0.000118176 0.000562497 32 1 -0.000096638 -0.000086856 0.000099316 33 1 0.000049785 -0.000023625 0.000021986 34 1 -0.000008555 -0.000054499 -0.000051309 35 1 -0.000003549 0.000019668 0.000081117 36 1 0.000025403 -0.000017271 0.000013569 37 1 0.000000174 0.000005801 -0.000014261 38 1 -0.000034000 -0.000083627 -0.000052393 39 1 0.000073120 0.000046885 0.000081515 40 1 -0.000026244 0.000004884 -0.000015109 41 1 -0.000052625 0.000008433 -0.000002690 42 1 -0.000026611 -0.000044734 -0.000001577 43 1 0.000042340 -0.000006435 -0.000017685 44 1 0.000013172 0.000012457 -0.000018748 45 1 -0.000001161 -0.000002658 0.000050926 46 1 -0.000018993 -0.000010793 0.000059470 47 1 0.000049334 0.000015828 -0.000011855 48 1 0.000025639 0.000023095 -0.000042959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562497 RMS 0.000157811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000738615 RMS 0.000094108 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= -1.34D-06 DEPred=-8.27D-06 R= 1.62D-01 Trust test= 1.62D-01 RLast= 3.83D-02 DXMaxT set to 4.92D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00156 0.00291 0.00329 0.00432 0.00604 Eigenvalues --- 0.01020 0.01185 0.01318 0.01453 0.01670 Eigenvalues --- 0.01720 0.01743 0.01784 0.01842 0.02016 Eigenvalues --- 0.02110 0.02121 0.02179 0.02187 0.02199 Eigenvalues --- 0.02223 0.02225 0.02227 0.02228 0.02256 Eigenvalues --- 0.02261 0.02272 0.02285 0.02289 0.02313 Eigenvalues --- 0.02318 0.02331 0.02358 0.02430 0.02522 Eigenvalues --- 0.02557 0.02599 0.03775 0.03980 0.04789 Eigenvalues --- 0.05199 0.05454 0.05673 0.05710 0.05773 Eigenvalues --- 0.06008 0.06470 0.07696 0.09272 0.12654 Eigenvalues --- 0.15585 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16017 0.16103 0.16182 0.16796 Eigenvalues --- 0.17441 0.17744 0.18583 0.22022 0.22288 Eigenvalues --- 0.22406 0.22996 0.23471 0.23644 0.23963 Eigenvalues --- 0.24135 0.24495 0.24831 0.24890 0.24972 Eigenvalues --- 0.24999 0.25000 0.25000 0.25130 0.26658 Eigenvalues --- 0.26884 0.26995 0.29008 0.29737 0.29954 Eigenvalues --- 0.30742 0.31786 0.33031 0.34071 0.34734 Eigenvalues --- 0.34955 0.34973 0.35020 0.35267 0.35490 Eigenvalues --- 0.35850 0.35934 0.35956 0.36000 0.36040 Eigenvalues --- 0.36051 0.36144 0.36269 0.36350 0.36464 Eigenvalues --- 0.36811 0.39586 0.41318 0.42143 0.42897 Eigenvalues --- 0.43488 0.43877 0.45147 0.46101 0.46606 Eigenvalues --- 0.47260 0.47459 0.47982 0.48038 0.48087 Eigenvalues --- 0.48387 0.48838 0.49224 0.49676 0.52776 Eigenvalues --- 0.53184 0.53835 0.55703 0.57605 0.60820 Eigenvalues --- 0.62253 0.66481 1.28668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.69186295D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63046 0.79021 -0.40551 -0.14562 0.13046 Iteration 1 RMS(Cart)= 0.00509659 RMS(Int)= 0.00000523 Iteration 2 RMS(Cart)= 0.00000944 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29430 0.00017 0.00012 0.00030 0.00042 3.29472 R2 3.23277 0.00016 0.00013 0.00023 0.00036 3.23313 R3 2.55556 0.00018 0.00018 0.00011 0.00029 2.55585 R4 2.53242 -0.00035 -0.00024 -0.00024 -0.00048 2.53194 R5 2.65693 0.00001 -0.00066 0.00049 -0.00017 2.65675 R6 1.83606 -0.00007 -0.00003 0.00001 -0.00002 1.83604 R7 2.55134 0.00007 -0.00053 0.00060 0.00007 2.55141 R8 2.73091 -0.00033 -0.00010 -0.00029 -0.00038 2.73053 R9 2.53044 0.00013 0.00042 -0.00019 0.00023 2.53068 R10 2.44736 -0.00032 -0.00021 -0.00015 -0.00036 2.44700 R11 2.59927 -0.00003 -0.00032 0.00023 -0.00010 2.59917 R12 2.49522 -0.00007 0.00019 -0.00019 -0.00000 2.49521 R13 2.49590 -0.00025 -0.00062 0.00028 -0.00034 2.49556 R14 2.55482 0.00004 -0.00027 0.00018 -0.00008 2.55474 R15 2.19104 -0.00016 -0.00008 -0.00001 -0.00009 2.19095 R16 2.93489 0.00014 -0.00060 0.00099 0.00038 2.93527 R17 2.91701 -0.00008 -0.00020 0.00013 -0.00007 2.91694 R18 2.88408 0.00005 -0.00003 0.00009 0.00006 2.88414 R19 2.88347 0.00014 -0.00026 0.00041 0.00015 2.88362 R20 2.83441 0.00006 -0.00028 0.00032 0.00004 2.83445 R21 2.06058 0.00016 0.00012 0.00011 0.00023 2.06082 R22 2.05698 0.00004 0.00003 0.00003 0.00007 2.05704 R23 2.05161 -0.00002 0.00012 -0.00015 -0.00003 2.05158 R24 2.62668 -0.00014 0.00001 -0.00016 -0.00015 2.62653 R25 2.63065 0.00001 -0.00014 0.00015 0.00000 2.63065 R26 2.05423 -0.00005 0.00007 -0.00014 -0.00008 2.05415 R27 2.05753 -0.00003 0.00003 -0.00003 -0.00000 2.05753 R28 2.05697 -0.00001 0.00004 -0.00004 0.00001 2.05698 R29 2.60850 -0.00006 -0.00000 -0.00007 -0.00007 2.60843 R30 2.62323 -0.00002 -0.00002 -0.00006 -0.00008 2.62315 R31 2.04022 0.00000 0.00003 -0.00000 0.00003 2.04025 R32 2.58618 -0.00006 0.00008 -0.00013 -0.00005 2.58612 R33 2.77099 0.00008 -0.00013 0.00020 0.00007 2.77107 R34 2.61382 0.00013 -0.00010 0.00022 0.00012 2.61394 R35 2.03872 0.00001 -0.00004 0.00004 -0.00000 2.03872 R36 2.61178 0.00001 -0.00004 0.00008 0.00004 2.61182 R37 2.04003 0.00002 -0.00005 0.00007 0.00002 2.04005 R38 2.03545 0.00002 -0.00006 0.00011 0.00005 2.03549 R39 2.03384 0.00001 -0.00009 0.00009 0.00000 2.03384 R40 2.64338 -0.00005 -0.00017 0.00003 -0.00014 2.64324 R41 2.64251 0.00010 -0.00040 0.00044 0.00004 2.64255 R42 2.03522 0.00002 -0.00014 0.00016 0.00002 2.03524 R43 2.61036 -0.00010 0.00011 -0.00018 -0.00007 2.61029 R44 2.04221 0.00005 0.00006 0.00004 0.00010 2.04231 R45 2.61193 -0.00008 0.00016 -0.00022 -0.00006 2.61187 R46 2.04052 -0.00002 0.00014 -0.00012 0.00002 2.04053 R47 2.64323 0.00004 -0.00029 0.00027 -0.00002 2.64321 R48 2.04130 0.00003 -0.00001 0.00006 0.00005 2.04135 R49 2.64129 -0.00004 -0.00011 0.00002 -0.00008 2.64121 R50 2.04146 0.00005 -0.00004 0.00010 0.00007 2.04153 R51 2.69666 0.00003 0.00022 -0.00012 0.00010 2.69676 A1 1.55995 -0.00002 -0.00038 0.00029 -0.00009 1.55985 A2 1.86505 0.00003 -0.00080 0.00111 0.00031 1.86536 A3 2.09309 -0.00026 -0.00042 0.00017 -0.00026 2.09283 A4 1.91236 0.00009 0.00001 -0.00003 -0.00002 1.91233 A5 2.26825 0.00017 0.00028 0.00001 0.00028 2.26853 A6 1.95329 0.00020 -0.00009 0.00047 0.00037 1.95366 A7 1.78971 0.00001 -0.00115 0.00131 0.00016 1.78987 A8 1.79033 0.00032 -0.00153 0.00205 0.00052 1.79085 A9 1.87142 0.00024 -0.00112 0.00178 0.00067 1.87209 A10 1.89668 -0.00005 -0.00086 0.00102 0.00016 1.89684 A11 1.92913 -0.00008 0.00036 -0.00049 -0.00013 1.92900 A12 1.92166 -0.00021 0.00080 -0.00139 -0.00059 1.92107 A13 1.91216 -0.00009 0.00029 -0.00069 -0.00040 1.91175 A14 1.93182 0.00018 0.00049 -0.00018 0.00031 1.93213 A15 1.93843 0.00008 -0.00061 0.00067 0.00006 1.93848 A16 1.94796 -0.00010 -0.00037 0.00011 -0.00026 1.94769 A17 1.85396 -0.00002 0.00017 -0.00022 -0.00005 1.85391 A18 1.92295 0.00004 -0.00053 0.00060 0.00008 1.92303 A19 1.91402 -0.00002 0.00086 -0.00062 0.00024 1.91427 A20 1.88435 0.00001 0.00058 -0.00064 -0.00006 1.88430 A21 1.92888 -0.00008 -0.00034 0.00049 0.00016 1.92904 A22 1.90210 -0.00003 0.00001 -0.00001 0.00001 1.90211 A23 1.88081 0.00013 0.00032 0.00007 0.00039 1.88119 A24 1.88926 0.00001 -0.00059 0.00018 -0.00041 1.88886 A25 1.95488 -0.00003 0.00038 -0.00055 -0.00017 1.95471 A26 1.90736 -0.00000 0.00021 -0.00018 0.00003 1.90739 A27 2.13838 -0.00001 0.00017 0.00020 0.00038 2.13876 A28 2.11109 -0.00003 -0.00010 -0.00026 -0.00036 2.11073 A29 2.03372 0.00004 -0.00007 0.00006 -0.00002 2.03370 A30 1.91611 -0.00010 -0.00040 -0.00017 -0.00056 1.91555 A31 1.93005 0.00003 -0.00013 0.00026 0.00014 1.93019 A32 1.92208 0.00002 0.00017 -0.00007 0.00010 1.92219 A33 1.90152 0.00004 0.00009 0.00012 0.00021 1.90173 A34 1.89836 0.00002 0.00008 -0.00001 0.00007 1.89843 A35 1.89520 -0.00002 0.00019 -0.00014 0.00006 1.89526 A36 1.98718 -0.00009 0.00034 -0.00051 -0.00017 1.98701 A37 2.11709 0.00010 -0.00002 0.00029 0.00027 2.11736 A38 2.17890 -0.00001 -0.00033 0.00022 -0.00010 2.17880 A39 2.07495 -0.00005 0.00008 -0.00005 0.00003 2.07498 A40 2.04813 0.00006 -0.00012 0.00012 0.00001 2.04813 A41 2.16007 -0.00002 0.00004 -0.00008 -0.00003 2.16004 A42 2.12906 0.00000 -0.00002 0.00004 0.00002 2.12908 A43 2.05972 -0.00011 -0.00021 -0.00033 -0.00054 2.05918 A44 2.09438 0.00011 0.00022 0.00030 0.00052 2.09490 A45 2.00034 -0.00004 -0.00006 -0.00006 -0.00012 2.00022 A46 2.07434 -0.00007 -0.00040 0.00014 -0.00026 2.07408 A47 2.20849 0.00011 0.00046 -0.00008 0.00038 2.20887 A48 2.04371 0.00006 0.00006 0.00013 0.00019 2.04390 A49 2.11378 -0.00000 0.00007 -0.00003 0.00004 2.11382 A50 2.12568 -0.00006 -0.00013 -0.00010 -0.00023 2.12545 A51 2.06710 0.00002 0.00016 -0.00003 0.00013 2.06723 A52 2.12236 0.00004 0.00006 0.00011 0.00018 2.12254 A53 2.09372 -0.00006 -0.00022 -0.00009 -0.00030 2.09342 A54 1.92712 -0.00024 0.00093 -0.00122 -0.00029 1.92682 A55 2.14091 0.00011 -0.00020 0.00021 0.00001 2.14092 A56 2.21515 0.00012 -0.00074 0.00102 0.00028 2.21543 A57 1.92401 -0.00005 0.00020 -0.00018 0.00001 1.92402 A58 2.10818 0.00007 -0.00007 0.00026 0.00019 2.10837 A59 2.25099 -0.00002 -0.00012 -0.00008 -0.00020 2.25079 A60 2.06725 0.00004 0.00005 0.00008 0.00012 2.06737 A61 2.08324 0.00006 0.00012 0.00004 0.00017 2.08340 A62 2.13270 -0.00010 -0.00017 -0.00012 -0.00029 2.13241 A63 2.12467 0.00005 0.00045 -0.00022 0.00023 2.12489 A64 2.08327 -0.00007 -0.00037 0.00010 -0.00027 2.08300 A65 2.07525 0.00001 -0.00008 0.00012 0.00004 2.07529 A66 2.00505 -0.00018 0.00171 -0.00210 -0.00038 2.00467 A67 2.12279 0.00007 -0.00072 0.00090 0.00018 2.12297 A68 2.15533 0.00011 -0.00099 0.00119 0.00020 2.15553 A69 2.10835 0.00001 0.00010 -0.00012 -0.00001 2.10834 A70 2.09889 -0.00000 -0.00016 0.00009 -0.00007 2.09882 A71 2.07592 -0.00000 0.00005 0.00003 0.00008 2.07600 A72 2.10850 -0.00007 -0.00014 -0.00005 -0.00018 2.10831 A73 2.07300 -0.00003 -0.00036 0.00008 -0.00028 2.07273 A74 2.10169 0.00010 0.00049 -0.00004 0.00046 2.10214 A75 2.09043 0.00003 0.00015 -0.00001 0.00014 2.09057 A76 2.10034 0.00002 0.00026 -0.00009 0.00017 2.10052 A77 2.09240 -0.00006 -0.00041 0.00010 -0.00031 2.09209 A78 2.09022 0.00008 0.00038 -0.00010 0.00028 2.09050 A79 2.10099 -0.00001 0.00003 0.00001 0.00004 2.10104 A80 2.09197 -0.00007 -0.00041 0.00009 -0.00032 2.09165 A81 2.09361 -0.00006 -0.00042 0.00015 -0.00026 2.09335 A82 2.09421 -0.00015 0.00004 -0.00010 -0.00006 2.09415 A83 2.09536 0.00021 0.00038 -0.00006 0.00032 2.09568 A84 3.13289 0.00074 0.00661 0.00059 0.00720 3.14009 A85 3.14243 -0.00005 -0.00080 0.00040 -0.00040 3.14202 D1 0.00465 0.00002 -0.00016 0.00045 0.00028 0.00493 D2 -3.13065 0.00002 0.00069 0.00002 0.00071 -3.12994 D3 -0.00464 -0.00001 -0.00026 0.00020 -0.00006 -0.00470 D4 3.13344 -0.00000 -0.00015 0.00005 -0.00010 3.13333 D5 -2.88225 -0.00000 0.00263 -0.00235 0.00028 -2.88197 D6 -0.80554 -0.00014 0.00249 -0.00245 0.00004 -0.80549 D7 1.31763 0.00000 0.00276 -0.00232 0.00044 1.31807 D8 3.02269 0.00007 -0.00015 0.00068 0.00052 3.02321 D9 0.01439 0.00006 0.00076 -0.00029 0.00047 0.01486 D10 -1.01506 0.00003 0.00172 -0.00201 -0.00029 -1.01535 D11 1.05897 -0.00003 0.00081 -0.00150 -0.00068 1.05829 D12 3.12690 0.00003 0.00125 -0.00168 -0.00043 3.12648 D13 1.96241 0.00003 0.00056 -0.00082 -0.00026 1.96215 D14 -2.24674 -0.00003 -0.00036 -0.00031 -0.00066 -2.24740 D15 -0.17880 0.00003 0.00008 -0.00049 -0.00041 -0.17921 D16 -0.02089 -0.00006 -0.00074 0.00027 -0.00047 -0.02137 D17 3.12667 -0.00004 -0.00087 0.00015 -0.00072 3.12595 D18 -3.01163 -0.00003 0.00037 -0.00085 -0.00048 -3.01211 D19 0.13593 -0.00001 0.00024 -0.00096 -0.00072 0.13520 D20 -0.00323 -0.00003 0.00054 -0.00096 -0.00043 -0.00366 D21 3.13180 -0.00002 -0.00034 -0.00052 -0.00087 3.13093 D22 -0.00049 0.00002 -0.00076 0.00114 0.00039 -0.00011 D23 -3.13649 0.00001 -0.00029 0.00084 0.00055 -3.13594 D24 -0.00368 -0.00004 -0.00059 0.00026 -0.00033 -0.00401 D25 3.13207 -0.00002 -0.00026 0.00003 -0.00022 3.13185 D26 0.01720 0.00003 0.00033 -0.00007 0.00026 0.01745 D27 -3.13068 0.00002 0.00047 0.00004 0.00052 -3.13016 D28 -0.00829 0.00000 0.00018 -0.00013 0.00005 -0.00824 D29 3.13926 -0.00002 -0.00016 0.00011 -0.00006 3.13921 D30 -0.91729 -0.00001 0.00296 -0.00036 0.00260 -0.91469 D31 1.23602 0.00003 0.00157 0.00099 0.00255 1.23857 D32 -2.99749 -0.00002 0.00216 0.00015 0.00231 -2.99517 D33 -2.97783 0.00003 0.00419 -0.00185 0.00235 -2.97548 D34 -0.82452 0.00007 0.00280 -0.00050 0.00230 -0.82222 D35 1.22516 0.00002 0.00339 -0.00134 0.00206 1.22722 D36 1.17688 -0.00001 0.00289 -0.00028 0.00261 1.17950 D37 -2.95299 0.00004 0.00150 0.00107 0.00256 -2.95043 D38 -0.90331 -0.00002 0.00209 0.00023 0.00232 -0.90099 D39 1.29295 -0.00017 -0.00225 -0.00221 -0.00446 1.28850 D40 -0.78887 -0.00009 -0.00171 -0.00260 -0.00431 -0.79317 D41 -2.89287 -0.00008 -0.00182 -0.00215 -0.00397 -2.89684 D42 -2.94534 -0.00003 -0.00364 -0.00025 -0.00390 -2.94923 D43 1.25603 0.00005 -0.00310 -0.00065 -0.00375 1.25228 D44 -0.84798 0.00006 -0.00321 -0.00019 -0.00341 -0.85138 D45 -0.82857 -0.00016 -0.00243 -0.00216 -0.00459 -0.83316 D46 -2.91039 -0.00008 -0.00189 -0.00255 -0.00444 -2.91483 D47 1.26879 -0.00006 -0.00201 -0.00210 -0.00410 1.26469 D48 -3.03525 0.00003 -0.00087 0.00261 0.00174 -3.03351 D49 0.10590 0.00006 -0.00036 0.00288 0.00252 0.10842 D50 1.18941 -0.00017 0.00012 0.00113 0.00125 1.19067 D51 -1.95262 -0.00014 0.00062 0.00141 0.00203 -1.95059 D52 -0.93296 0.00003 -0.00139 0.00344 0.00206 -0.93090 D53 2.20819 0.00006 -0.00088 0.00372 0.00283 2.21103 D54 1.12731 -0.00001 -0.00121 0.00158 0.00037 1.12768 D55 -0.97139 -0.00002 -0.00098 0.00137 0.00039 -0.97100 D56 -3.06609 -0.00003 -0.00125 0.00142 0.00016 -3.06593 D57 -1.04027 0.00003 0.00007 0.00054 0.00062 -1.03965 D58 -3.13897 0.00002 0.00030 0.00033 0.00063 -3.13834 D59 1.04952 0.00001 0.00003 0.00038 0.00041 1.04992 D60 -3.11205 0.00001 -0.00084 0.00133 0.00049 -3.11155 D61 1.07243 -0.00000 -0.00061 0.00112 0.00051 1.07294 D62 -1.02226 -0.00001 -0.00089 0.00117 0.00028 -1.02198 D63 1.86619 -0.00010 0.00128 -0.00230 -0.00102 1.86518 D64 -1.26838 -0.00010 0.00222 -0.00276 -0.00054 -1.26892 D65 -2.25492 -0.00003 -0.00015 -0.00093 -0.00108 -2.25600 D66 0.89369 -0.00004 0.00079 -0.00139 -0.00060 0.89308 D67 -0.16507 -0.00002 0.00094 -0.00171 -0.00077 -0.16584 D68 2.98354 -0.00003 0.00188 -0.00217 -0.00030 2.98324 D69 0.00615 -0.00001 -0.00006 0.00045 0.00039 0.00655 D70 3.13876 0.00002 0.00019 0.00039 0.00058 3.13934 D71 -3.13502 -0.00004 -0.00054 0.00019 -0.00035 -3.13537 D72 -0.00241 -0.00001 -0.00030 0.00013 -0.00017 -0.00257 D73 -3.14047 -0.00002 -0.00007 -0.00064 -0.00070 -3.14117 D74 0.00847 -0.00004 0.00030 -0.00133 -0.00102 0.00745 D75 0.00071 0.00001 0.00041 -0.00038 0.00003 0.00074 D76 -3.13354 -0.00001 0.00078 -0.00107 -0.00029 -3.13383 D77 3.13508 0.00004 0.00020 0.00016 0.00036 3.13544 D78 -0.00334 0.00003 0.00023 0.00013 0.00036 -0.00298 D79 0.00234 0.00001 -0.00004 0.00022 0.00018 0.00252 D80 -3.13607 0.00000 -0.00002 0.00019 0.00017 -3.13590 D81 0.00091 -0.00000 -0.00018 0.00027 0.00009 0.00100 D82 -3.14025 -0.00001 0.00002 -0.00022 -0.00020 -3.14045 D83 3.13501 0.00002 -0.00056 0.00097 0.00041 3.13542 D84 -0.00615 0.00001 -0.00036 0.00048 0.00012 -0.00603 D85 0.00396 0.00000 0.00062 -0.00079 -0.00017 0.00380 D86 -3.13375 -0.00001 0.00050 -0.00062 -0.00011 -3.13386 D87 3.13946 0.00000 0.00010 -0.00046 -0.00035 3.13911 D88 0.00175 -0.00001 -0.00002 -0.00028 -0.00030 0.00145 D89 -3.02234 -0.00005 0.00047 -0.00091 -0.00044 -3.02279 D90 0.11853 -0.00003 0.00022 -0.00024 -0.00002 0.11851 D91 0.12558 -0.00005 0.00100 -0.00126 -0.00025 0.12532 D92 -3.01673 -0.00003 0.00075 -0.00059 0.00017 -3.01657 D93 -3.14154 0.00000 -0.00024 0.00024 0.00000 -3.14154 D94 -0.00056 0.00000 0.00029 -0.00034 -0.00005 -0.00061 D95 -0.00315 0.00001 -0.00026 0.00027 0.00001 -0.00314 D96 3.13783 0.00001 0.00027 -0.00031 -0.00005 3.13779 D97 3.13998 -0.00001 0.00035 -0.00048 -0.00013 3.13985 D98 -0.00099 -0.00001 -0.00018 0.00011 -0.00008 -0.00107 D99 -0.00203 0.00001 0.00015 0.00000 0.00015 -0.00188 D100 3.14018 0.00001 -0.00038 0.00059 0.00021 3.14038 D101 -3.13766 0.00001 -0.00012 0.00050 0.00038 -3.13728 D102 0.01297 0.00000 0.00013 0.00024 0.00037 0.01334 D103 0.00465 -0.00001 0.00013 -0.00017 -0.00004 0.00461 D104 -3.12791 -0.00001 0.00038 -0.00043 -0.00005 -3.12796 D105 3.13878 -0.00001 0.00008 -0.00047 -0.00039 3.13839 D106 -0.00087 -0.00001 -0.00000 -0.00028 -0.00028 -0.00116 D107 -0.00351 0.00000 -0.00016 0.00018 0.00002 -0.00349 D108 3.14003 0.00001 -0.00025 0.00037 0.00012 3.14015 D109 -0.00279 0.00000 -0.00003 0.00007 0.00005 -0.00275 D110 -3.13967 -0.00000 0.00011 -0.00014 -0.00003 -3.13970 D111 3.12988 0.00001 -0.00028 0.00033 0.00005 3.12993 D112 -0.00700 0.00000 -0.00014 0.00011 -0.00002 -0.00702 D113 0.00054 -0.00000 0.00010 -0.00010 -0.00001 0.00054 D114 -3.13997 0.00000 -0.00004 0.00009 0.00005 -3.13992 D115 3.14016 -0.00000 0.00018 -0.00029 -0.00011 3.14005 D116 -0.00035 -0.00000 0.00004 -0.00010 -0.00005 -0.00041 D117 -0.00025 0.00000 -0.00004 0.00001 -0.00003 -0.00028 D118 -3.13968 -0.00000 0.00013 -0.00024 -0.00012 -3.13980 D119 3.13665 0.00001 -0.00018 0.00022 0.00005 3.13669 D120 -0.00278 0.00000 -0.00001 -0.00003 -0.00004 -0.00282 D121 0.00137 -0.00000 0.00001 0.00000 0.00001 0.00138 D122 3.14080 0.00000 -0.00016 0.00026 0.00009 3.14089 D123 -3.14130 -0.00000 0.00014 -0.00019 -0.00005 -3.14134 D124 -0.00187 -0.00000 -0.00003 0.00006 0.00004 -0.00183 Item Value Threshold Converged? Maximum Force 0.000739 0.000002 NO RMS Force 0.000094 0.000001 NO Maximum Displacement 0.034934 0.000006 NO RMS Displacement 0.005098 0.000004 NO Predicted change in Energy=-6.424399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742517 -1.601519 2.602224 2 9 0 -3.553013 -0.915667 1.744503 3 9 0 -6.931649 -0.943619 -1.484713 4 8 0 -0.781021 0.289782 -1.227494 5 7 0 -2.160590 1.987666 0.789290 6 7 0 1.557365 -1.049722 0.241384 7 7 0 -1.950356 2.719852 -0.325434 8 7 0 -3.768723 3.465461 0.774388 9 7 0 8.638239 0.831294 -1.730862 10 6 0 -1.499741 -0.196099 -0.121196 11 6 0 -0.868600 -1.558604 0.276196 12 6 0 -1.360184 0.811118 1.040129 13 6 0 -2.967890 -0.400393 -0.484730 14 6 0 -0.782095 -2.494471 -0.925960 15 6 0 0.487519 -1.380214 0.891741 16 6 0 -3.928790 -0.753368 0.455434 17 6 0 -3.409909 -0.238849 -1.794849 18 6 0 2.650901 -0.947189 1.069305 19 6 0 -5.262810 -0.941932 0.155232 20 6 0 -4.739811 -0.418659 -2.149657 21 6 0 -3.253501 2.435409 1.420532 22 6 0 2.394038 -1.209588 2.387641 23 6 0 -5.642937 -0.767352 -1.163242 24 6 0 3.944521 -0.572578 0.489217 25 6 0 -2.939728 3.593384 -0.285830 26 6 0 5.121564 -0.586254 1.244771 27 6 0 4.008335 -0.191148 -0.854621 28 6 0 6.329002 -0.224684 0.679645 29 6 0 5.211122 0.171369 -1.430996 30 6 0 6.380078 0.157241 -0.664958 31 6 0 7.625523 0.529516 -1.253842 32 1 0 -1.526463 -1.990430 1.031189 33 1 0 -0.314194 1.103460 1.113345 34 1 0 -1.681146 0.387339 1.986719 35 1 0 -0.102828 -2.079669 -1.666317 36 1 0 -1.762853 -2.626117 -1.380125 37 1 0 -0.409575 -3.469139 -0.615963 38 1 0 -1.011490 1.228769 -1.323282 39 1 0 -2.681691 0.028160 -2.545885 40 1 0 -5.973889 -1.210800 0.920724 41 1 0 -5.075822 -0.292807 -3.167835 42 1 0 -3.622773 1.991167 2.329658 43 1 0 3.069400 -1.190999 3.225425 44 1 0 -3.058644 4.347094 -1.045906 45 1 0 5.099389 -0.889508 2.281859 46 1 0 3.098467 -0.182738 -1.436039 47 1 0 7.233914 -0.239548 1.269406 48 1 0 5.252418 0.466399 -2.469439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433695 0.000000 3 F 8.719444 4.673735 0.000000 4 O 4.534857 4.239081 6.278348 0.000000 5 N 4.959537 3.358663 6.043718 2.975473 0.000000 6 N 2.557738 5.328536 8.663372 3.069189 4.832093 7 N 5.873414 4.479972 6.291123 2.843642 1.350150 8 N 7.026133 4.492431 5.877722 4.797794 2.184076 9 N 9.329343 12.796744 15.672662 9.448232 11.149129 10 C 3.797359 2.866101 5.650096 1.405893 2.456530 11 C 2.829832 3.126558 6.343466 2.384384 3.809008 12 C 3.561223 2.878615 6.363580 2.397777 1.444935 13 C 4.973842 2.361643 4.123888 2.410484 2.824480 14 C 3.945869 4.159565 6.366660 2.800533 4.993184 15 C 1.743488 4.155587 7.802705 2.981483 4.285510 16 C 5.210486 1.352497 3.580158 3.718717 3.278911 17 C 6.199497 3.606324 3.604932 2.740875 3.632623 18 C 2.533756 6.240628 9.917071 4.310856 5.642893 19 C 6.518188 2.334498 2.339753 4.849277 4.313739 20 C 7.350880 4.101218 2.349870 4.126049 4.591317 21 C 5.801839 3.379996 5.778153 4.210571 1.339176 22 C 1.710900 5.988942 10.101203 5.039674 5.789801 23 C 7.459798 3.583959 1.339847 4.975931 4.850696 24 C 3.971945 7.609630 11.060069 5.101128 6.627011 25 C 6.991909 4.982962 6.160938 4.057158 2.083571 26 C 4.695689 8.695201 12.363564 6.459106 7.737073 27 C 4.960292 8.028348 10.983919 4.827864 6.745763 28 C 6.066367 9.963212 13.455340 7.379315 8.773807 29 C 6.275223 9.384855 12.193973 5.996768 7.910168 30 C 6.749060 10.277302 13.382301 7.184383 8.854847 31 C 8.172291 11.663546 14.633342 8.410004 10.102901 32 H 2.787054 2.402257 6.053232 3.294950 4.035577 33 H 3.263481 3.868486 7.398050 2.521810 2.072683 34 H 3.195081 2.293552 6.433512 3.339298 2.055420 35 H 4.377633 4.989226 6.925055 2.503360 5.177607 36 H 4.815162 3.986680 5.436745 3.080545 5.113859 37 H 3.895131 4.687560 7.047725 3.826412 5.900637 38 H 5.147492 4.524296 6.308218 0.971591 2.521769 39 H 6.394066 4.478554 4.486935 2.327906 3.903153 40 H 6.934710 2.574171 2.602848 5.816568 4.978826 41 H 8.298155 5.180537 2.588542 4.748646 5.418300 42 H 5.660162 2.965966 5.840467 4.860411 2.123846 43 H 2.443623 6.791560 11.057467 6.070169 6.587220 44 H 7.946299 5.977244 6.571481 4.656428 3.121113 45 H 4.426277 8.669111 12.606976 6.948777 7.950672 46 H 4.885796 7.409131 10.059053 3.913719 6.109045 47 H 6.765324 10.818533 14.447978 8.411533 9.666835 48 H 7.094875 9.859160 12.304849 6.162468 8.239312 6 7 8 9 10 6 N 0.000000 7 N 5.180259 0.000000 8 N 7.002727 2.252110 0.000000 9 N 7.587276 10.847130 12.928566 0.000000 10 C 3.194688 2.957624 4.399702 10.316259 0.000000 11 C 2.479008 4.453914 5.822382 10.005993 1.553280 12 C 3.551452 2.419986 3.594052 10.375320 1.543580 13 C 4.628909 3.285830 4.143855 11.737637 1.526222 14 C 2.987149 5.377233 6.879819 10.022538 2.538734 15 C 1.294897 4.922936 6.450576 8.843249 2.525346 16 C 5.498321 4.072740 4.233895 12.853842 2.557993 17 C 5.429325 3.611563 4.522349 12.095751 2.540017 18 C 1.375423 6.046823 7.795514 6.844863 4.382837 19 C 6.821571 4.961054 4.694759 14.140045 3.846215 20 C 6.765333 4.578110 4.957765 13.442842 3.829130 21 C 6.056480 2.197155 1.320592 12.406367 3.518158 22 C 2.309112 6.455621 7.901790 7.753535 4.741617 23 C 7.341461 5.147589 5.018345 14.381581 4.310251 24 C 2.446958 6.800980 8.710982 5.378717 5.491295 25 C 6.485385 1.320409 1.351910 11.990270 4.057197 26 C 3.731635 7.962910 9.781353 4.819838 6.771983 27 C 2.818800 6.652817 8.746834 4.821742 5.556693 28 C 4.862230 8.844674 10.751288 3.501172 7.869649 29 C 4.199745 7.681394 9.815925 3.502935 6.847357 30 C 5.053393 8.722293 10.770989 2.586463 7.906458 31 C 6.446103 9.866964 11.939947 1.159401 9.223874 32 H 3.319445 4.920048 5.904271 10.904688 2.132681 33 H 2.983159 2.712902 4.198537 9.397321 2.149062 34 H 3.949594 3.295322 3.911849 10.977578 2.194679 35 H 2.730632 5.314766 7.081263 9.213258 2.808309 36 H 4.017232 5.452240 6.765557 10.966286 2.749385 37 H 3.233802 6.384514 7.829791 10.079666 3.485117 38 H 3.773422 2.024969 4.123754 9.666508 1.927084 39 H 5.186549 3.565173 4.901111 11.377615 2.706735 40 H 7.563546 5.761228 5.172193 14.990508 4.704595 41 H 7.496323 5.188824 5.601268 13.834883 4.698906 42 H 6.359380 3.221409 2.147955 12.967866 3.911276 43 H 3.348240 7.287065 8.628449 7.724404 5.750369 44 H 7.217359 2.096496 2.143586 12.233033 4.891408 45 H 4.090861 8.338127 9.994080 5.620191 7.057195 46 H 2.437294 5.928667 8.084160 5.639527 4.782521 47 H 5.825498 9.780204 11.620248 3.481442 8.843777 48 H 4.827070 7.845685 10.044788 3.484599 7.179471 11 12 13 14 15 11 C 0.000000 12 C 2.537880 0.000000 13 C 2.515448 2.525405 0.000000 14 C 1.525944 3.889294 3.059010 0.000000 15 C 1.499926 2.870185 3.846371 2.481435 0.000000 16 C 3.169431 3.063857 1.389902 3.852451 4.481861 17 C 3.534011 3.652520 1.392082 3.570463 4.869335 18 C 3.659200 4.379647 5.855324 4.261528 2.213428 19 C 4.438919 4.368835 2.443251 4.863760 5.813847 20 C 4.708557 4.807178 2.431465 4.633567 6.123697 21 C 4.790553 2.523425 3.428319 5.993128 5.369714 22 C 3.901900 4.471378 6.136414 4.766413 2.429330 23 C 5.048996 5.068371 2.784047 5.164013 6.494694 24 C 4.917698 5.509811 6.982810 5.295025 3.572837 25 C 5.581077 3.463254 3.998826 6.490541 6.153810 26 C 6.145378 6.633821 8.274356 6.573168 4.714804 27 C 5.189719 5.780625 6.989157 5.315882 4.106070 28 C 7.331275 7.767009 9.371170 7.635286 5.958453 29 C 6.547544 7.049667 8.253397 6.578785 5.487709 30 C 7.508211 7.952770 9.366320 7.641755 6.285645 31 C 8.879831 9.278176 10.661926 8.940919 7.694264 32 H 1.090537 2.806492 2.627535 2.153734 2.109012 33 H 2.845131 1.088541 3.443474 4.162066 2.619253 34 H 2.715293 1.085651 2.895564 4.194856 3.004385 35 H 2.152039 4.154810 3.524868 1.087011 2.716874 36 H 2.163948 4.223074 2.684715 1.088799 3.431883 37 H 2.157961 4.686886 3.997424 1.088507 2.727921 38 H 3.216862 2.425229 2.680455 3.751400 3.736329 39 H 3.710695 3.901141 2.124601 3.549125 4.883102 40 H 5.157553 5.038718 3.415859 5.657983 6.463693 41 H 5.582500 5.721152 3.413797 5.320660 6.972329 42 H 4.939944 2.859144 3.750894 6.228117 5.507115 43 H 4.933653 5.329654 7.130159 5.810942 3.485397 44 H 6.435955 4.442909 4.781400 7.211385 7.009409 45 H 6.331451 6.794123 8.542495 6.888966 4.841752 46 H 4.534576 5.196030 6.144351 4.545662 3.697236 47 H 8.269046 8.661120 10.352761 8.611661 6.852562 48 H 7.007568 7.494158 8.500815 6.896696 6.116516 16 17 18 19 20 16 C 0.000000 17 C 2.365955 0.000000 18 C 6.611107 6.740812 0.000000 19 C 1.380322 2.780357 7.966328 0.000000 20 C 2.748870 1.388113 8.078594 2.420714 0.000000 21 C 3.399372 4.185068 6.813758 4.128528 4.806357 22 C 6.627195 7.219513 1.368518 7.980139 8.491433 23 C 2.357670 2.380054 8.590947 1.383238 1.382114 24 C 7.875458 7.708176 1.466385 9.220787 9.077717 25 C 4.519067 4.145386 7.328596 5.114718 4.776048 26 C 9.086247 9.063444 2.503045 10.447431 10.430577 27 C 8.064136 7.477744 2.472997 9.356154 8.846408 28 C 10.273854 10.048369 3.768590 11.625815 11.426337 29 C 9.378260 8.638452 3.749321 10.651705 9.994282 30 C 10.409479 9.862931 4.258426 11.723385 11.233340 31 C 11.750301 11.075371 5.685467 13.048364 12.433946 32 H 2.762787 3.821243 4.305830 3.978309 4.786841 33 H 4.116547 4.454530 3.605397 5.439707 5.705270 34 H 2.949229 4.204878 4.624851 4.236700 5.207175 35 H 4.571530 3.787074 4.043410 5.589088 4.949160 36 H 3.401140 2.929819 5.319749 4.176542 3.785146 37 H 4.572546 4.563611 4.308930 5.525885 5.514398 38 H 3.950106 2.851087 4.885937 4.997167 4.159001 39 H 3.342747 1.079653 6.515938 3.859960 2.143012 40 H 2.146664 3.859147 8.630097 1.078842 3.402598 41 H 3.828300 2.159460 8.836505 3.391033 1.079551 42 H 3.337489 4.693596 7.041407 4.002614 5.207619 43 H 7.539166 8.251739 2.209850 8.883347 9.511666 44 H 5.387568 4.659955 8.068610 5.854476 5.172716 45 H 9.212077 9.457857 2.732893 10.578301 10.801383 46 H 7.299700 6.518501 2.657338 8.545143 7.874231 47 H 11.204130 11.076129 4.641638 12.565940 12.453600 48 H 9.712739 8.717130 4.613982 10.928967 10.036444 21 22 23 24 25 21 C 0.000000 22 C 6.790876 0.000000 23 C 4.758463 8.797574 0.000000 24 C 7.856643 2.532546 9.730771 0.000000 25 C 2.085912 7.659311 5.205114 8.083861 0.000000 26 C 8.905226 3.022266 11.032035 1.398742 9.208503 27 C 8.050428 3.762371 9.673382 1.398378 7.932325 28 C 9.972430 4.401276 12.125100 2.417239 10.070707 29 C 9.214496 4.942165 10.897867 2.417634 8.913919 30 C 10.116579 5.203374 12.068806 2.792257 9.940302 31 C 11.363884 6.607066 13.331996 4.219318 11.043046 32 H 4.766791 4.221374 4.822532 5.677649 5.908539 33 H 3.241601 3.782663 6.089195 4.619013 3.879541 34 H 2.643380 4.395229 5.191470 5.900176 4.126407 35 H 6.311997 4.840036 5.715599 4.826871 6.491323 36 H 5.973672 5.786394 4.307796 6.347092 6.423762 37 H 6.862865 4.689078 5.915002 5.345057 7.509320 38 H 3.743142 5.595905 5.045832 5.576024 3.222702 39 H 4.674856 7.185730 3.363558 7.312962 4.229096 40 H 4.576589 8.495531 2.156174 9.948285 5.808794 41 H 5.640667 9.354283 2.136634 9.737499 5.288793 42 H 1.077137 6.815438 4.887826 8.199020 3.142361 43 H 7.509164 1.076263 9.764461 2.938556 8.445641 44 H 3.126632 8.508684 5.731483 8.695061 1.077003 45 H 9.031485 2.726273 11.281897 2.155860 9.555979 46 H 7.440577 4.021338 8.765178 2.138782 7.214005 47 H 10.824237 5.061208 13.115245 3.397016 10.982400 48 H 9.558218 5.879668 11.042511 3.397604 9.036450 26 27 28 29 30 26 C 0.000000 27 C 2.408907 0.000000 28 C 1.381307 2.782191 0.000000 29 C 2.782399 1.382144 2.421016 0.000000 30 C 2.404935 2.404685 1.398725 1.397666 0.000000 31 C 3.709154 3.709822 2.447071 2.447240 1.427062 32 H 6.798057 6.117817 8.059142 7.492048 8.366767 33 H 5.693844 4.922718 6.788528 6.153989 6.990778 34 H 6.911962 6.385770 8.139133 7.696154 8.489268 35 H 6.164332 4.596414 7.093161 5.775865 6.930697 36 H 7.645019 6.285845 8.688363 7.514309 8.635153 37 H 6.508982 5.506370 7.590356 6.746096 7.697560 38 H 6.892283 5.237791 7.746423 6.312733 7.497790 39 H 8.696974 6.903979 9.573952 7.972452 9.255821 40 H 11.117739 10.190012 12.344702 11.512838 12.530221 41 H 11.115029 9.374604 12.036517 10.442858 11.734760 42 H 9.180604 8.551955 10.328134 9.771995 10.601323 43 H 2.915490 4.304425 4.247325 5.303327 5.283315 44 H 9.823489 8.400859 10.583316 9.272217 10.333899 45 H 1.080743 3.393466 2.126272 3.863060 3.379287 46 H 3.382674 1.079804 3.861895 2.142132 3.388085 47 H 2.140756 3.862407 1.080234 3.398928 2.151335 48 H 3.862714 2.141902 3.399023 1.080330 2.150197 31 32 33 34 35 31 C 0.000000 32 H 9.763726 0.000000 33 H 8.304944 3.323928 0.000000 34 H 9.855736 2.567246 1.773181 0.000000 35 H 8.167337 3.051432 4.231253 4.682082 0.000000 36 H 9.905331 2.504878 4.714419 4.519208 1.770930 37 H 8.997718 2.479340 4.889607 4.823201 1.768605 38 H 8.665551 4.021440 2.537533 3.480310 3.448058 39 H 10.399971 4.266698 4.489017 4.655599 3.444868 40 H 13.881695 4.516594 6.117602 4.702982 6.474339 41 H 12.871043 5.754275 6.553714 6.209336 5.493460 42 H 11.895464 4.683337 3.635125 2.541611 6.702949 43 H 6.616817 5.155164 4.601536 5.156862 5.897618 44 H 11.347624 6.842961 4.766082 5.174358 7.101059 45 H 4.571233 6.832138 5.885934 6.906018 6.638346 46 H 4.586365 5.544812 4.449709 5.906349 3.728225 47 H 2.666758 8.936808 7.668243 8.965814 8.113711 48 H 2.667075 8.015212 6.650515 8.242445 5.983822 36 37 38 39 40 36 H 0.000000 37 H 1.768047 0.000000 38 H 3.927840 4.788835 0.000000 39 H 3.041126 4.595455 2.392863 0.000000 40 H 5.002984 6.198636 5.967618 4.938721 0.000000 41 H 4.428996 6.194755 4.715545 2.494334 4.285504 42 H 6.208148 6.986863 4.554561 5.339471 4.214906 43 H 6.827981 5.661224 6.572646 8.238290 9.332369 44 H 7.100455 8.264134 3.740552 4.587507 6.576966 45 H 7.969711 6.737993 7.404524 9.202958 11.161245 46 H 5.441108 4.876404 4.347047 5.889522 9.429681 47 H 9.677683 8.509277 8.767250 10.627669 13.248055 48 H 7.743661 7.140167 6.413379 7.946570 11.846356 41 42 43 44 45 41 H 0.000000 42 H 6.127832 0.000000 43 H 10.393515 7.464164 0.000000 44 H 5.486371 4.154885 9.298799 0.000000 45 H 11.558120 9.185677 2.258775 10.249367 0.000000 46 H 8.356449 8.005086 4.769347 7.653862 4.280885 47 H 13.085165 11.134086 4.698345 11.503682 2.450247 48 H 10.379628 10.204179 6.320127 9.282241 4.943353 46 47 48 46 H 0.000000 47 H 4.942123 0.000000 48 H 2.475641 4.289948 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893258 0.0624422 0.0604332 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0080058377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.9681753805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000226 0.000134 0.000295 Rot= 1.000000 -0.000006 -0.000039 -0.000011 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 393. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1328 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3105 2866. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55594976 A.U. after 8 cycles NFock= 8 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 -0.000028203 -0.000001767 0.000106405 2 9 0.000047282 -0.000088722 0.000040900 3 9 0.000171827 0.000023873 0.000048148 4 8 -0.000018436 0.000049580 0.000042904 5 7 0.000087750 -0.000130162 -0.000045062 6 7 -0.000134814 -0.000101972 0.000139420 7 7 -0.000058221 -0.000029883 -0.000037397 8 7 0.000202984 -0.000174277 0.000053087 9 7 -0.000069093 0.000012016 -0.000019361 10 6 0.000071119 0.000203989 -0.000138844 11 6 0.000030379 -0.000034257 0.000043522 12 6 0.000009873 0.000086332 0.000032907 13 6 -0.000093699 0.000001592 0.000135410 14 6 -0.000031667 -0.000045689 -0.000122296 15 6 0.000060930 0.000112781 -0.000166501 16 6 -0.000044548 0.000029029 -0.000087185 17 6 -0.000069997 -0.000045679 -0.000106029 18 6 -0.000007471 0.000011143 0.000048328 19 6 0.000140086 0.000016503 0.000062786 20 6 0.000076813 -0.000012754 0.000036877 21 6 -0.000200699 0.000078876 0.000108837 22 6 0.000050756 0.000005657 -0.000039408 23 6 -0.000279649 -0.000028896 -0.000144497 24 6 0.000076358 -0.000044183 0.000069082 25 6 0.000000764 0.000103448 -0.000052773 26 6 0.000043620 0.000041489 -0.000022197 27 6 0.000032720 0.000039031 -0.000207529 28 6 -0.000083516 -0.000044332 0.000087536 29 6 -0.000067189 -0.000034182 0.000102606 30 6 -0.000007696 0.000058881 -0.000158103 31 6 0.000077397 -0.000028327 0.000085430 32 1 -0.000065910 -0.000050421 0.000048698 33 1 0.000013978 0.000015467 0.000027456 34 1 0.000002749 -0.000021671 -0.000051884 35 1 -0.000000928 -0.000000629 0.000035614 36 1 0.000025059 -0.000005167 0.000013559 37 1 -0.000004922 0.000012440 -0.000007378 38 1 -0.000009723 -0.000011913 -0.000007993 39 1 0.000027867 0.000028202 0.000046298 40 1 -0.000018567 -0.000001223 -0.000002430 41 1 -0.000027188 0.000007505 -0.000010461 42 1 -0.000009353 -0.000019104 -0.000003321 43 1 0.000026182 -0.000013065 -0.000002411 44 1 0.000010057 -0.000001526 -0.000007887 45 1 0.000003215 0.000009368 0.000020764 46 1 0.000019017 0.000004124 0.000026578 47 1 0.000018409 0.000003714 0.000007848 48 1 0.000004297 0.000014762 -0.000030055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279649 RMS 0.000074110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180001 RMS 0.000041685 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= -6.69D-06 DEPred=-6.42D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 8.2781D-01 5.2583D-02 Trust test= 1.04D+00 RLast= 1.75D-02 DXMaxT set to 4.92D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00203 0.00312 0.00338 0.00428 0.00740 Eigenvalues --- 0.01038 0.01180 0.01316 0.01475 0.01645 Eigenvalues --- 0.01724 0.01741 0.01784 0.01841 0.02020 Eigenvalues --- 0.02112 0.02121 0.02181 0.02189 0.02207 Eigenvalues --- 0.02223 0.02224 0.02228 0.02240 0.02257 Eigenvalues --- 0.02261 0.02283 0.02286 0.02313 0.02318 Eigenvalues --- 0.02330 0.02338 0.02389 0.02461 0.02523 Eigenvalues --- 0.02571 0.02597 0.03968 0.04084 0.04832 Eigenvalues --- 0.05413 0.05517 0.05668 0.05752 0.05864 Eigenvalues --- 0.06354 0.06714 0.07676 0.09179 0.12669 Eigenvalues --- 0.14665 0.15906 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16011 0.16071 0.16168 0.16792 Eigenvalues --- 0.17353 0.17822 0.18589 0.21985 0.22268 Eigenvalues --- 0.22396 0.22576 0.23272 0.23645 0.23942 Eigenvalues --- 0.24230 0.24293 0.24641 0.24846 0.24936 Eigenvalues --- 0.24991 0.25000 0.25000 0.25350 0.26326 Eigenvalues --- 0.26797 0.27179 0.28925 0.29838 0.29942 Eigenvalues --- 0.30578 0.30850 0.32689 0.33235 0.34542 Eigenvalues --- 0.34938 0.34973 0.35029 0.35210 0.35477 Eigenvalues --- 0.35816 0.35925 0.35937 0.36007 0.36035 Eigenvalues --- 0.36067 0.36146 0.36243 0.36344 0.36444 Eigenvalues --- 0.36512 0.39075 0.41411 0.42152 0.42878 Eigenvalues --- 0.43448 0.43777 0.45160 0.46052 0.46616 Eigenvalues --- 0.47308 0.47684 0.47855 0.47999 0.48196 Eigenvalues --- 0.48386 0.48811 0.49166 0.50298 0.52440 Eigenvalues --- 0.53162 0.53343 0.55716 0.56414 0.60182 Eigenvalues --- 0.61688 0.65739 1.28451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.13704970D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96759 0.11086 0.75797 -0.77530 -0.22755 RFO-DIIS coefs: 0.16642 Iteration 1 RMS(Cart)= 0.01091645 RMS(Int)= 0.00002627 Iteration 2 RMS(Cart)= 0.00004802 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29472 0.00011 -0.00064 0.00064 -0.00000 3.29471 R2 3.23313 0.00008 -0.00001 0.00035 0.00034 3.23347 R3 2.55585 0.00006 -0.00013 0.00018 0.00005 2.55590 R4 2.53194 -0.00018 0.00020 -0.00043 -0.00023 2.53171 R5 2.65675 -0.00003 -0.00081 0.00074 -0.00007 2.65668 R6 1.83604 -0.00001 0.00012 -0.00001 0.00011 1.83615 R7 2.55141 0.00004 -0.00079 0.00093 0.00014 2.55155 R8 2.73053 -0.00015 0.00072 -0.00063 0.00010 2.73063 R9 2.53068 0.00008 0.00030 -0.00024 0.00006 2.53074 R10 2.44700 -0.00016 0.00003 -0.00027 -0.00024 2.44676 R11 2.59917 0.00001 -0.00068 0.00045 -0.00024 2.59893 R12 2.49521 -0.00004 0.00032 -0.00032 0.00000 2.49521 R13 2.49556 -0.00012 -0.00062 0.00041 -0.00022 2.49534 R14 2.55474 0.00002 -0.00063 0.00037 -0.00026 2.55448 R15 2.19095 -0.00005 -0.00014 0.00001 -0.00013 2.19082 R16 2.93527 0.00009 -0.00155 0.00163 0.00007 2.93535 R17 2.91694 -0.00005 0.00007 0.00003 0.00009 2.91704 R18 2.88414 0.00007 -0.00035 0.00030 -0.00005 2.88409 R19 2.88362 0.00008 -0.00066 0.00075 0.00009 2.88371 R20 2.83445 0.00004 -0.00051 0.00054 0.00003 2.83448 R21 2.06082 0.00010 -0.00008 0.00025 0.00017 2.06099 R22 2.05704 0.00002 0.00003 0.00005 0.00008 2.05713 R23 2.05158 -0.00004 0.00038 -0.00031 0.00008 2.05166 R24 2.62653 -0.00006 0.00045 -0.00035 0.00010 2.62664 R25 2.63065 0.00005 -0.00075 0.00041 -0.00034 2.63032 R26 2.05415 -0.00003 0.00004 -0.00020 -0.00016 2.05399 R27 2.05753 -0.00003 0.00018 -0.00012 0.00006 2.05759 R28 2.05698 -0.00001 0.00011 -0.00009 0.00002 2.05700 R29 2.60843 -0.00005 0.00014 -0.00015 -0.00001 2.60842 R30 2.62315 -0.00001 0.00023 -0.00013 0.00011 2.62326 R31 2.04025 -0.00001 0.00010 -0.00005 0.00006 2.04030 R32 2.58612 -0.00004 0.00029 -0.00025 0.00004 2.58617 R33 2.77107 0.00006 -0.00029 0.00037 0.00008 2.77115 R34 2.61394 0.00009 -0.00035 0.00042 0.00006 2.61401 R35 2.03872 0.00001 -0.00013 0.00010 -0.00003 2.03868 R36 2.61182 0.00001 -0.00035 0.00019 -0.00016 2.61166 R37 2.04005 0.00002 -0.00017 0.00015 -0.00003 2.04003 R38 2.03549 0.00000 -0.00006 0.00014 0.00008 2.03557 R39 2.03384 0.00002 -0.00022 0.00018 -0.00005 2.03380 R40 2.64324 -0.00001 -0.00023 0.00009 -0.00014 2.64310 R41 2.64255 0.00013 -0.00107 0.00090 -0.00017 2.64238 R42 2.03524 0.00001 -0.00020 0.00024 0.00004 2.03528 R43 2.61029 -0.00007 0.00026 -0.00033 -0.00007 2.61022 R44 2.04231 0.00002 0.00010 0.00004 0.00014 2.04244 R45 2.61187 -0.00008 0.00051 -0.00045 0.00006 2.61194 R46 2.04053 -0.00003 0.00031 -0.00026 0.00006 2.04059 R47 2.64321 0.00008 -0.00069 0.00056 -0.00012 2.64309 R48 2.04135 0.00002 -0.00005 0.00010 0.00005 2.04139 R49 2.64121 -0.00001 -0.00027 0.00009 -0.00018 2.64103 R50 2.04153 0.00003 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Maximum Force 0.000180 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.060400 0.000006 NO RMS Displacement 0.010916 0.000004 NO Predicted change in Energy=-3.658047D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741461 -1.585389 2.604641 2 9 0 -3.553438 -0.933212 1.739735 3 9 0 -6.928472 -0.947912 -1.493311 4 8 0 -0.781082 0.297413 -1.222670 5 7 0 -2.168208 1.987588 0.795452 6 7 0 1.559890 -1.049301 0.241656 7 7 0 -1.959146 2.721428 -0.318493 8 7 0 -3.777724 3.463556 0.782421 9 7 0 8.642920 0.810660 -1.740286 10 6 0 -1.500525 -0.192890 -0.118845 11 6 0 -0.866659 -1.554864 0.276173 12 6 0 -1.366085 0.811920 1.045231 13 6 0 -2.967582 -0.399722 -0.485224 14 6 0 -0.777909 -2.487760 -0.928185 15 6 0 0.488902 -1.374671 0.892461 16 6 0 -3.928369 -0.762177 0.451521 17 6 0 -3.408509 -0.230697 -1.794579 18 6 0 2.652368 -0.941896 1.070146 19 6 0 -5.261425 -0.952738 0.148342 20 6 0 -4.737523 -0.412009 -2.152159 21 6 0 -3.261600 2.433337 1.427342 22 6 0 2.393671 -1.195709 2.389827 23 6 0 -5.640742 -0.770058 -1.169303 24 6 0 3.946928 -0.572581 0.488656 25 6 0 -2.949331 3.593988 -0.277786 26 6 0 5.122570 -0.576622 1.246367 27 6 0 4.012909 -0.206030 -0.859117 28 6 0 6.330721 -0.220499 0.679395 29 6 0 5.216581 0.150960 -1.437169 30 6 0 6.384254 0.146363 -0.669233 31 6 0 7.630615 0.512973 -1.260001 32 1 0 -1.523588 -1.990103 1.030152 33 1 0 -0.320803 1.105958 1.122332 34 1 0 -1.689245 0.384973 1.989694 35 1 0 -0.099524 -2.069349 -1.667190 36 1 0 -1.758359 -2.620570 -1.382751 37 1 0 -0.403009 -3.462288 -0.620582 38 1 0 -1.013207 1.236211 -1.316916 39 1 0 -2.679996 0.043467 -2.542788 40 1 0 -5.972602 -1.229270 0.910983 41 1 0 -5.072911 -0.279984 -3.169747 42 1 0 -3.630466 1.988297 2.336292 43 1 0 3.068036 -1.172353 3.228263 44 1 0 -3.069193 4.348558 -1.036888 45 1 0 5.098704 -0.867889 2.286922 46 1 0 3.103931 -0.204915 -1.442041 47 1 0 7.234670 -0.227814 1.270818 48 1 0 5.259698 0.434436 -2.478777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429396 0.000000 3 F 8.719372 4.673720 0.000000 4 O 4.528950 4.239840 6.278096 0.000000 5 N 4.950303 3.367730 6.042822 2.975504 0.000000 6 N 2.557522 5.329525 8.664449 3.072139 4.840258 7 N 5.864014 4.487144 6.287960 2.842749 1.350223 8 N 7.016792 4.505366 5.879389 4.798408 2.183849 9 N 9.330193 12.802452 15.672326 9.452151 11.166719 10 C 3.792483 2.866505 5.649940 1.405854 2.456872 11 C 2.829973 3.122058 6.343897 2.384279 3.809547 12 C 3.552548 2.883112 6.362496 2.397983 1.444987 13 C 4.970923 2.361839 4.123760 2.410520 2.824602 14 C 3.950142 4.151865 6.365526 2.800700 4.993255 15 C 1.743487 4.153705 7.803298 2.980353 4.286540 16 C 5.207774 1.352524 3.580152 3.719014 3.282934 17 C 6.197627 3.606370 3.604899 2.740320 3.628690 18 C 2.533836 6.241831 9.917855 4.310623 5.647592 19 C 6.516770 2.334552 2.339678 4.849333 4.316510 20 C 7.350050 4.101287 2.349793 4.125610 4.587794 21 C 5.793159 3.393584 5.780052 4.211616 1.339210 22 C 1.711080 5.988291 10.101609 5.035733 5.786722 23 C 7.459217 3.584126 1.339725 4.975805 4.850088 24 C 3.972178 7.612539 11.060895 5.102902 6.636526 25 C 6.982569 4.993083 6.159538 4.057279 2.083870 26 C 4.696450 8.697338 12.364113 6.458574 7.741701 27 C 4.960103 8.033208 10.984826 4.834043 6.764301 28 C 6.067069 9.966387 13.455704 7.379961 8.781851 29 C 6.275177 9.390494 12.194793 6.003284 7.930505 30 C 6.749691 10.282331 13.383019 7.188264 8.870175 31 C 8.173067 11.669314 14.634057 8.414541 10.120094 32 H 2.788055 2.396000 6.055312 3.295338 4.036415 33 H 3.250999 3.871606 7.397382 2.522823 2.072928 34 H 3.188858 2.296803 6.430972 3.339417 2.055236 35 H 4.380641 4.982717 6.922600 2.502735 5.177142 36 H 4.818713 3.977361 5.435078 3.081448 5.113478 37 H 3.903155 4.678945 7.047369 3.826330 5.901036 38 H 5.139931 4.527945 6.308079 0.971651 2.522041 39 H 6.391836 4.478483 4.487068 2.326602 3.896842 40 H 6.933537 2.574264 2.602591 5.816796 4.983466 41 H 8.297865 5.180591 2.588372 4.748083 5.413131 42 H 5.653051 2.982789 5.845000 4.862540 2.124238 43 H 2.443861 6.790936 11.057748 6.065206 6.581948 44 H 7.936848 5.986755 6.569242 4.656366 3.121446 45 H 4.427338 8.669673 12.607518 6.946009 7.948977 46 H 4.884937 7.414491 10.060009 3.923491 6.132609 47 H 6.766378 10.821310 14.448306 8.411042 9.672027 48 H 7.094738 9.865986 12.305833 6.171515 8.264784 6 7 8 9 10 6 N 0.000000 7 N 5.188043 0.000000 8 N 7.010595 2.251664 0.000000 9 N 7.586624 10.866294 12.948911 0.000000 10 C 3.198365 2.956931 4.400854 10.321126 0.000000 11 C 2.478896 4.453519 5.823670 10.004694 1.553319 12 C 3.559664 2.420266 3.593919 10.389383 1.543629 13 C 4.631233 3.284253 4.145862 11.740697 1.526195 14 C 2.983789 5.376122 6.880642 10.014544 2.538432 15 C 1.294770 4.923147 6.451716 8.842796 2.525305 16 C 5.499770 4.075078 4.241345 12.857493 2.558092 17 C 5.431515 3.604792 4.519375 12.096459 2.539669 18 C 1.375297 6.050978 7.799800 6.845195 4.384203 19 C 6.822637 4.962104 4.701817 14.142394 3.846184 20 C 6.767119 4.571667 4.955097 13.442500 3.828908 21 C 6.064766 2.197117 1.320477 12.425157 3.519822 22 C 2.308953 6.451820 7.898014 7.754770 4.739604 23 C 7.342879 5.144754 5.020313 14.382200 4.310218 24 C 2.446676 6.810558 8.720491 5.379022 5.494358 25 C 6.493306 1.320410 1.351772 12.011082 4.057677 26 C 3.731696 7.967222 9.785373 4.820530 6.773215 27 C 2.817820 6.672910 8.766669 4.821527 5.562924 28 C 4.862032 8.852831 10.759347 3.502058 7.871871 29 C 4.198865 7.703883 9.838567 3.502411 6.853884 30 C 5.053100 8.738781 10.787811 2.586507 7.911242 31 C 6.445880 9.885708 11.959416 1.159333 9.229203 32 H 3.318836 4.920069 5.906344 10.903095 2.133237 33 H 2.992948 2.714754 4.198109 9.414356 2.149249 34 H 3.958492 3.295390 3.911129 10.993070 2.194419 35 H 2.727241 5.313071 7.081158 9.204896 2.807361 36 H 4.014767 5.450680 6.766269 10.958457 2.749103 37 H 3.227836 6.383664 7.830992 10.066809 3.485003 38 H 3.778034 2.024233 4.124420 9.674767 1.927480 39 H 5.188825 3.555079 4.894797 11.377215 2.706015 40 H 7.564313 5.764326 5.182338 14.993466 4.704689 41 H 7.498238 5.180121 5.595645 13.833180 4.698673 42 H 6.368226 3.221595 2.147694 12.986197 3.914323 43 H 3.348055 7.281042 8.621962 7.726458 5.747541 44 H 7.224955 2.096628 2.143626 12.255002 4.891654 45 H 4.091360 8.335744 9.990791 5.621156 7.056427 46 H 2.435546 5.954880 8.109445 5.639214 4.790825 47 H 5.825560 9.785203 11.624869 3.482577 8.845113 48 H 4.826055 7.874572 10.074025 3.483260 7.187728 11 12 13 14 15 11 C 0.000000 12 C 2.538216 0.000000 13 C 2.515543 2.524908 0.000000 14 C 1.525991 3.889500 3.057906 0.000000 15 C 1.499942 2.871496 3.846534 2.481639 0.000000 16 C 3.167518 3.065220 1.389956 3.847938 4.481279 17 C 3.535878 3.650078 1.391903 3.572819 4.870182 18 C 3.659191 4.384570 5.856362 4.260261 2.213471 19 C 4.437664 4.369452 2.443143 4.859745 5.813605 20 C 4.710255 4.804987 2.431360 4.635235 6.124700 21 C 4.792357 2.523486 3.430827 5.994533 5.371525 22 C 3.902087 4.469259 6.135353 4.768388 2.429460 23 C 5.049474 5.067495 2.784043 5.162924 6.495303 24 C 4.917383 5.518580 6.984897 5.291449 3.572724 25 C 5.581672 3.463660 3.999134 6.490435 6.154550 26 C 6.145657 6.638610 8.275280 6.572426 4.715189 27 C 5.188297 5.796235 6.993180 5.306882 4.105164 28 C 7.331125 7.774351 9.372668 7.632654 5.958553 29 C 6.546082 7.066164 8.257722 6.569309 5.486864 30 C 7.507577 7.965557 9.369573 7.635590 6.285508 31 C 8.879158 9.292151 10.665602 8.934079 7.694177 32 H 1.090630 2.806486 2.628840 2.153784 2.108988 33 H 2.844982 1.088585 3.443363 4.162737 2.619538 34 H 2.715837 1.085692 2.893978 4.194895 3.007422 35 H 2.151709 4.154890 3.522848 1.086924 2.716733 36 H 2.163997 4.222672 2.683271 1.088830 3.432060 37 H 2.158102 4.687355 3.996833 1.088519 2.728177 38 H 3.217065 2.425754 2.680964 3.751592 3.735556 39 H 3.713407 3.897533 2.124309 3.554151 4.884052 40 H 5.155545 5.040285 3.415800 5.652537 6.463166 41 H 5.585001 5.718291 3.413709 5.324089 6.973782 42 H 4.943350 2.859742 3.755396 6.231291 5.510298 43 H 4.933861 5.325823 7.128509 5.813575 3.485518 44 H 6.436279 4.443378 4.781299 7.210898 7.009834 45 H 6.332504 6.793897 8.542186 6.891696 4.842687 46 H 4.532131 5.215507 6.149530 4.532562 3.695485 47 H 8.269336 8.666309 10.353704 8.610714 6.853016 48 H 7.005663 7.514128 8.506363 6.884495 6.115440 16 17 18 19 20 16 C 0.000000 17 C 2.365944 0.000000 18 C 6.612193 6.741416 0.000000 19 C 1.380315 2.780213 7.967306 0.000000 20 C 2.748909 1.388170 8.079265 2.420572 0.000000 21 C 3.407068 4.183232 6.818710 4.135293 4.804911 22 C 6.626701 7.218435 1.368540 7.980212 8.491040 23 C 2.357828 2.380072 8.591876 1.383272 1.382031 24 C 7.877667 7.709248 1.466428 9.222478 9.078512 25 C 4.523999 4.140014 7.332816 5.118602 4.770631 26 C 9.087668 9.063461 2.503273 10.448659 10.430652 27 C 8.067897 7.480184 2.472777 9.358730 8.847850 28 C 10.275907 10.048545 3.768737 11.627383 11.426303 29 C 9.382488 8.640925 3.749154 10.654605 9.995616 30 C 10.413055 9.864420 4.258723 11.725967 11.234089 31 C 11.754379 11.077052 5.685874 13.051300 12.434724 32 H 2.761447 3.824597 4.305688 3.978083 4.790289 33 H 4.117578 4.452971 3.610564 5.440279 5.703853 34 H 2.948831 4.201861 4.632035 4.235625 5.204049 35 H 4.567022 3.787645 4.041914 5.584640 4.949041 36 H 3.395162 2.933274 5.318756 4.171017 3.787499 37 H 4.568169 4.566671 4.306537 5.522073 5.517060 38 H 3.952099 2.849114 4.886580 4.998583 4.157498 39 H 3.342661 1.079683 6.516007 3.859843 2.143238 40 H 2.146665 3.858987 8.631224 1.078825 3.402378 41 H 3.828325 2.159572 8.837124 3.390848 1.079537 42 H 3.347568 4.694389 7.047210 4.012087 5.208958 43 H 7.538450 8.249927 2.209832 8.883359 9.510721 44 H 5.391953 4.653902 8.072470 5.857849 5.166252 45 H 9.212378 9.457131 2.733236 10.578894 10.801140 46 H 7.304065 6.522027 2.656715 8.547968 7.876266 47 H 11.205813 11.075827 4.641947 12.567334 12.453277 48 H 9.717979 8.720571 4.613818 10.932523 10.038306 21 22 23 24 25 21 C 0.000000 22 C 6.788111 0.000000 23 C 4.760737 8.797748 0.000000 24 C 7.866356 2.532854 9.731970 0.000000 25 C 2.086165 7.655392 5.204170 8.093585 0.000000 26 C 8.909933 3.022856 11.032758 1.398669 9.212633 27 C 8.069240 3.762583 9.675087 1.398286 7.953041 28 C 9.980726 4.401928 12.125824 2.417190 10.078981 29 C 9.235488 4.942493 10.899609 2.417505 8.937602 30 C 10.132540 5.204206 12.070228 2.792516 9.957667 31 C 11.382001 6.608057 13.333540 4.219689 11.063121 32 H 4.769200 4.221930 4.824632 5.677071 5.909781 33 H 3.240873 3.777907 6.088742 4.629532 3.880694 34 H 2.642790 4.396460 5.189189 5.910708 4.126385 35 H 6.312609 4.841348 5.713243 4.823045 6.490395 36 H 5.974808 5.788085 4.306141 6.344031 6.423402 37 H 6.864687 4.692692 5.914647 5.338798 7.509480 38 H 3.744240 5.591153 5.045887 5.579853 3.222961 39 H 4.670297 7.183895 3.363673 7.313364 4.220068 40 H 4.585940 8.496036 2.156060 9.950210 5.815252 41 H 5.637037 9.353997 2.136441 9.737917 5.280217 42 H 1.077178 6.814029 4.892742 8.209066 3.142545 43 H 7.503906 1.076238 9.764386 2.938984 8.439140 44 H 3.126903 8.504361 5.729802 8.704646 1.077024 45 H 9.029488 2.726767 11.282320 2.155818 9.552849 46 H 7.464162 4.021113 8.767159 2.138554 7.240796 47 H 10.829493 5.062042 13.115809 3.397041 10.987184 48 H 9.584670 5.880033 11.044687 3.397514 9.067264 26 27 28 29 30 26 C 0.000000 27 C 2.408681 0.000000 28 C 1.381271 2.781992 0.000000 29 C 2.782010 1.382177 2.420564 0.000000 30 C 2.405011 2.404893 1.398661 1.397571 0.000000 31 C 3.709364 3.710184 2.447235 2.447448 1.427174 32 H 6.798242 6.115967 8.058827 7.490107 8.365785 33 H 5.698839 4.942521 6.796944 6.174600 7.006305 34 H 6.919394 6.401528 8.148824 7.712884 8.503423 35 H 6.163384 4.586615 7.090328 5.765731 6.924209 36 H 7.644420 6.277876 8.685965 7.505606 8.629436 37 H 6.507271 5.491852 7.585660 6.730688 7.687110 38 H 6.892354 5.248951 7.748583 6.324753 7.505311 39 H 8.696105 6.905938 9.573148 7.974326 9.256426 40 H 11.119410 10.192679 12.346781 11.515931 12.533209 41 H 11.114760 9.375319 12.035873 10.443236 11.734605 42 H 9.185988 8.570116 10.336795 9.792092 10.616992 43 H 2.916148 4.305025 4.248279 5.304118 5.284581 44 H 9.827290 8.422117 10.591520 9.296995 10.351873 45 H 1.080815 3.393312 2.126293 3.862745 3.379378 46 H 3.382396 1.079834 3.861722 2.142419 3.388383 47 H 2.140848 3.862233 1.080259 3.398433 2.151050 48 H 3.862348 2.141957 3.398540 1.080354 2.149897 31 32 33 34 35 31 C 0.000000 32 H 9.762664 0.000000 33 H 8.321790 3.322767 0.000000 34 H 9.871002 2.566933 1.773350 0.000000 35 H 8.160222 3.051212 4.232372 4.682276 0.000000 36 H 9.898838 2.504936 4.714766 4.517903 1.771012 37 H 8.986137 2.479505 4.890130 4.823832 1.768551 38 H 8.674213 4.022228 2.538961 3.480704 3.447352 39 H 10.400705 4.270666 4.486400 4.652054 3.448116 40 H 13.885103 4.515174 6.118888 4.702823 6.468830 41 H 12.870722 5.758590 6.551741 6.205739 5.494915 42 H 11.913095 4.687494 3.634019 2.541480 6.705215 43 H 6.618305 5.155911 4.594548 5.156650 5.899449 44 H 11.368702 6.843989 4.767635 5.174405 7.099701 45 H 4.571434 6.833270 5.884164 6.908998 6.640789 46 H 4.586868 5.541892 4.474729 5.924467 3.713345 47 H 2.666568 8.937039 7.673732 8.973770 8.112555 48 H 2.666988 8.012736 6.675396 8.261809 5.970668 36 37 38 39 40 36 H 0.000000 37 H 1.768153 0.000000 38 H 3.928657 4.788853 0.000000 39 H 3.048311 4.601073 2.388218 0.000000 40 H 4.995676 6.192934 5.969734 4.938588 0.000000 41 H 4.433729 6.199459 4.713070 2.494743 4.285201 42 H 6.211096 6.990598 4.556490 5.337713 4.227274 43 H 6.830291 5.666177 6.566306 8.235480 9.333068 44 H 7.099765 8.263847 3.740615 4.577447 6.583020 45 H 7.972308 6.741908 7.400698 9.201350 11.162330 46 H 5.429620 4.856326 4.363866 5.892975 9.432363 47 H 9.676843 8.507253 8.767395 10.626278 13.250073 48 H 7.732235 7.120646 6.429783 7.949572 11.850019 41 42 43 44 45 41 H 0.000000 42 H 6.127170 0.000000 43 H 10.392587 7.460244 0.000000 44 H 5.476073 4.155022 9.291800 0.000000 45 H 11.557794 9.184696 2.258857 10.245661 0.000000 46 H 8.357712 8.027333 4.769587 7.681519 4.280632 47 H 13.084261 11.139909 4.699424 11.508184 2.450411 48 H 10.380301 10.229095 6.321033 9.315032 4.943061 46 47 48 46 H 0.000000 47 H 4.941976 0.000000 48 H 2.476070 4.289353 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894249 0.0623549 0.0604239 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.7373291277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.6975002219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000164 -0.000889 -0.000462 Rot= 1.000000 0.000204 -0.000025 0.000047 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 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1458 486. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 3341 2786. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595231 A.U. after 9 cycles NFock= 9 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 0.000072383 -0.000010655 0.000160017 2 9 0.000022316 0.000021218 0.000011630 3 9 0.000082370 0.000013304 0.000018777 4 8 0.000064715 0.000050669 0.000056453 5 7 0.000031886 -0.000115574 -0.000163850 6 7 -0.000168110 -0.000011161 -0.000015273 7 7 0.000076565 -0.000072665 -0.000034152 8 7 -0.000053016 -0.000017325 0.000113958 9 7 0.000101453 0.000029696 -0.000022890 10 6 -0.000009422 0.000269613 -0.000090998 11 6 0.000019672 -0.000146610 0.000085768 12 6 0.000005335 0.000052663 0.000001681 13 6 -0.000059850 -0.000041904 0.000244347 14 6 -0.000030038 -0.000027986 -0.000059499 15 6 0.000002198 0.000070677 -0.000153867 16 6 -0.000028452 -0.000008010 -0.000083456 17 6 -0.000147512 -0.000009341 -0.000217745 18 6 0.000057133 -0.000050065 0.000105632 19 6 0.000122341 0.000014963 0.000084603 20 6 0.000113474 0.000023225 -0.000014544 21 6 -0.000142149 0.000091866 0.000097092 22 6 -0.000010460 0.000025383 -0.000080973 23 6 -0.000172971 -0.000027721 -0.000058387 24 6 0.000020865 -0.000031569 0.000107524 25 6 0.000090130 -0.000043698 0.000008266 26 6 0.000054745 -0.000003896 0.000102726 27 6 0.000070825 0.000054548 -0.000252710 28 6 0.000041143 -0.000035560 0.000145145 29 6 -0.000104347 0.000010995 -0.000087581 30 6 0.000029262 0.000031379 -0.000067952 31 6 -0.000223453 -0.000048591 0.000056365 32 1 -0.000021206 0.000023807 -0.000035484 33 1 -0.000019618 0.000032646 0.000043716 34 1 0.000020458 -0.000016127 -0.000053272 35 1 0.000018439 -0.000017717 -0.000030033 36 1 0.000055053 0.000004115 0.000026168 37 1 -0.000011657 0.000027859 -0.000004129 38 1 -0.000033262 -0.000066933 0.000057590 39 1 -0.000025934 0.000014983 0.000031623 40 1 -0.000019324 -0.000007563 0.000018350 41 1 -0.000010120 0.000002389 -0.000031050 42 1 0.000026700 -0.000050984 -0.000034195 43 1 0.000025100 -0.000028371 0.000020219 44 1 0.000011833 -0.000021746 0.000004348 45 1 0.000014973 0.000026806 -0.000021293 46 1 0.000081029 0.000023440 0.000001580 47 1 -0.000014924 -0.000010140 0.000036831 48 1 -0.000026568 0.000005668 -0.000027078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269613 RMS 0.000076401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244938 RMS 0.000052003 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= -2.55D-06 DEPred=-3.66D-06 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 8.2781D-01 8.7227D-02 Trust test= 6.98D-01 RLast= 2.91D-02 DXMaxT set to 4.92D-01 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00165 0.00309 0.00418 0.00471 0.00651 Eigenvalues --- 0.01031 0.01192 0.01320 0.01516 0.01653 Eigenvalues --- 0.01726 0.01741 0.01786 0.01841 0.02023 Eigenvalues --- 0.02113 0.02121 0.02182 0.02189 0.02214 Eigenvalues --- 0.02224 0.02227 0.02235 0.02241 0.02257 Eigenvalues --- 0.02261 0.02283 0.02287 0.02313 0.02320 Eigenvalues --- 0.02331 0.02353 0.02423 0.02523 0.02575 Eigenvalues --- 0.02588 0.02646 0.03891 0.04095 0.04836 Eigenvalues --- 0.05405 0.05493 0.05674 0.05752 0.05903 Eigenvalues --- 0.06361 0.06582 0.07723 0.09170 0.12701 Eigenvalues --- 0.14953 0.15897 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16013 0.16093 0.16325 0.16779 Eigenvalues --- 0.17461 0.18043 0.18630 0.21942 0.22295 Eigenvalues --- 0.22381 0.22458 0.23278 0.23645 0.23987 Eigenvalues --- 0.24122 0.24384 0.24647 0.24855 0.24944 Eigenvalues --- 0.24991 0.25000 0.25002 0.25422 0.26284 Eigenvalues --- 0.27115 0.27747 0.28898 0.29775 0.29876 Eigenvalues --- 0.30440 0.31816 0.32690 0.33279 0.34733 Eigenvalues --- 0.34940 0.34973 0.35043 0.35242 0.35459 Eigenvalues --- 0.35809 0.35925 0.35937 0.36005 0.36036 Eigenvalues --- 0.36085 0.36149 0.36248 0.36339 0.36458 Eigenvalues --- 0.36497 0.39738 0.41506 0.42158 0.42879 Eigenvalues --- 0.43439 0.43897 0.45725 0.46139 0.46544 Eigenvalues --- 0.47311 0.47717 0.47953 0.48029 0.48369 Eigenvalues --- 0.48514 0.48816 0.49339 0.51492 0.52504 Eigenvalues --- 0.53263 0.53938 0.55934 0.57297 0.60527 Eigenvalues --- 0.62394 0.65679 1.28575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.41914048D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34731 0.09268 -0.08849 -0.29176 -0.06156 RFO-DIIS coefs: 0.05329 -0.05147 Iteration 1 RMS(Cart)= 0.01115926 RMS(Int)= 0.00002141 Iteration 2 RMS(Cart)= 0.00004222 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29471 0.00016 -0.00025 0.00043 0.00017 3.29489 R2 3.23347 -0.00001 0.00013 -0.00014 -0.00001 3.23346 R3 2.55590 0.00001 -0.00010 -0.00001 -0.00010 2.55580 R4 2.53171 -0.00009 0.00005 -0.00005 -0.00001 2.53171 R5 2.65668 -0.00008 0.00014 -0.00022 -0.00008 2.65660 R6 1.83615 -0.00006 0.00011 -0.00014 -0.00003 1.83613 R7 2.55155 -0.00008 0.00020 -0.00028 -0.00009 2.55146 R8 2.73063 -0.00020 0.00031 -0.00047 -0.00016 2.73047 R9 2.53074 0.00009 -0.00014 0.00018 0.00004 2.53078 R10 2.44676 -0.00005 -0.00001 -0.00000 -0.00001 2.44675 R11 2.59893 0.00012 -0.00014 0.00023 0.00009 2.59903 R12 2.49521 -0.00002 -0.00003 -0.00001 -0.00003 2.49518 R13 2.49534 -0.00007 0.00008 -0.00012 -0.00004 2.49530 R14 2.55448 0.00013 -0.00016 0.00024 0.00008 2.55456 R15 2.19082 0.00010 -0.00007 0.00010 0.00003 2.19085 R16 2.93535 0.00012 0.00003 0.00015 0.00018 2.93553 R17 2.91704 -0.00013 0.00026 -0.00052 -0.00025 2.91678 R18 2.88409 0.00012 -0.00013 0.00038 0.00025 2.88434 R19 2.88371 0.00005 0.00001 0.00012 0.00013 2.88383 R20 2.83448 0.00003 0.00006 0.00002 0.00008 2.83456 R21 2.06099 -0.00002 0.00001 -0.00004 -0.00004 2.06096 R22 2.05713 -0.00001 0.00004 -0.00003 0.00001 2.05713 R23 2.05166 -0.00005 0.00007 -0.00012 -0.00005 2.05161 R24 2.62664 -0.00008 0.00020 -0.00020 0.00000 2.62664 R25 2.63032 0.00021 -0.00034 0.00047 0.00013 2.63044 R26 2.05399 0.00002 -0.00014 0.00012 -0.00002 2.05397 R27 2.05759 -0.00006 0.00009 -0.00019 -0.00010 2.05749 R28 2.05700 -0.00003 0.00002 -0.00008 -0.00005 2.05695 R29 2.60842 -0.00006 0.00003 -0.00011 -0.00008 2.60834 R30 2.62326 -0.00006 0.00014 -0.00011 0.00003 2.62329 R31 2.04030 -0.00004 0.00005 -0.00011 -0.00005 2.04025 R32 2.58617 -0.00005 0.00006 -0.00008 -0.00002 2.58614 R33 2.77115 0.00006 0.00004 0.00009 0.00014 2.77128 R34 2.61401 0.00010 -0.00001 0.00014 0.00014 2.61414 R35 2.03868 0.00003 -0.00003 0.00007 0.00004 2.03872 R36 2.61166 0.00007 -0.00016 0.00016 -0.00001 2.61165 R37 2.04003 0.00003 -0.00003 0.00008 0.00004 2.04007 R38 2.03557 -0.00002 0.00007 -0.00010 -0.00003 2.03554 R39 2.03380 0.00003 -0.00004 0.00008 0.00004 2.03383 R40 2.64310 0.00006 -0.00005 0.00016 0.00011 2.64321 R41 2.64238 0.00024 -0.00018 0.00047 0.00029 2.64267 R42 2.03528 -0.00002 0.00006 -0.00008 -0.00002 2.03526 R43 2.61022 -0.00007 -0.00003 -0.00009 -0.00012 2.61010 R44 2.04244 -0.00003 0.00008 -0.00010 -0.00003 2.04242 R45 2.61194 -0.00013 0.00009 -0.00023 -0.00014 2.61180 R46 2.04059 -0.00007 0.00005 -0.00017 -0.00012 2.04047 R47 2.64309 0.00016 -0.00011 0.00031 0.00020 2.64329 R48 2.04139 0.00001 0.00002 0.00000 0.00002 2.04142 R49 2.64103 0.00006 -0.00012 0.00016 0.00004 2.64107 R50 2.04157 0.00003 0.00001 0.00004 0.00005 2.04162 R51 2.69697 -0.00013 0.00015 -0.00031 -0.00016 2.69681 A1 1.55986 0.00000 0.00011 -0.00007 0.00004 1.55990 A2 1.86593 -0.00013 0.00058 -0.00106 -0.00048 1.86545 A3 2.09308 -0.00010 0.00037 -0.00045 -0.00007 2.09301 A4 1.91217 0.00010 -0.00016 0.00043 0.00027 1.91244 A5 2.26850 -0.00000 -0.00014 0.00004 -0.00010 2.26840 A6 1.95400 0.00001 0.00016 -0.00009 0.00007 1.95407 A7 1.79016 -0.00009 0.00045 -0.00071 -0.00026 1.78990 A8 1.79139 -0.00005 0.00057 -0.00062 -0.00005 1.79134 A9 1.87197 0.00001 -0.00031 0.00023 -0.00008 1.87188 A10 1.89707 -0.00002 0.00027 -0.00035 -0.00008 1.89699 A11 1.92911 0.00006 -0.00026 0.00102 0.00076 1.92987 A12 1.92137 0.00000 0.00061 -0.00041 0.00020 1.92157 A13 1.91185 -0.00002 0.00027 -0.00022 0.00005 1.91191 A14 1.93154 -0.00004 -0.00057 -0.00025 -0.00082 1.93072 A15 1.93805 0.00005 -0.00045 0.00032 -0.00013 1.93792 A16 1.94759 -0.00001 0.00016 -0.00012 0.00004 1.94764 A17 1.85451 -0.00004 0.00070 -0.00066 0.00004 1.85455 A18 1.92320 -0.00003 0.00020 -0.00021 -0.00001 1.92319 A19 1.91418 -0.00000 -0.00038 0.00019 -0.00018 1.91400 A20 1.88415 0.00003 -0.00022 0.00048 0.00025 1.88440 A21 1.92934 -0.00017 0.00043 -0.00103 -0.00059 1.92875 A22 1.90234 0.00001 0.00007 -0.00005 0.00002 1.90236 A23 1.88084 0.00008 -0.00045 0.00037 -0.00008 1.88075 A24 1.88901 0.00011 0.00023 0.00066 0.00089 1.88990 A25 1.95424 -0.00000 -0.00033 -0.00001 -0.00034 1.95390 A26 1.90755 -0.00003 0.00005 0.00005 0.00010 1.90765 A27 2.13886 -0.00010 0.00007 -0.00049 -0.00042 2.13844 A28 2.11049 0.00012 -0.00021 0.00061 0.00040 2.11089 A29 2.03383 -0.00002 0.00014 -0.00012 0.00002 2.03385 A30 1.91513 0.00005 -0.00012 0.00043 0.00031 1.91544 A31 1.93017 -0.00000 -0.00008 -0.00003 -0.00011 1.93006 A32 1.92231 -0.00002 0.00007 -0.00020 -0.00013 1.92218 A33 1.90193 -0.00001 0.00007 -0.00002 0.00005 1.90198 A34 1.89844 -0.00001 -0.00001 -0.00009 -0.00009 1.89834 A35 1.89537 0.00000 0.00006 -0.00009 -0.00003 1.89534 A36 1.98686 -0.00004 -0.00010 -0.00001 -0.00011 1.98676 A37 2.11752 0.00008 0.00001 0.00020 0.00021 2.11773 A38 2.17878 -0.00004 0.00008 -0.00018 -0.00010 2.17867 A39 2.07516 -0.00005 0.00021 -0.00024 -0.00004 2.07513 A40 2.04818 0.00001 0.00001 0.00007 0.00008 2.04827 A41 2.15981 0.00004 -0.00022 0.00017 -0.00005 2.15977 A42 2.12908 0.00000 0.00000 0.00002 0.00002 2.12911 A43 2.05893 -0.00000 0.00003 0.00006 0.00009 2.05902 A44 2.09515 0.00000 -0.00003 -0.00008 -0.00011 2.09504 A45 2.00012 -0.00000 -0.00003 0.00002 -0.00001 2.00011 A46 2.07379 0.00009 -0.00010 0.00034 0.00024 2.07403 A47 2.20926 -0.00009 0.00013 -0.00036 -0.00023 2.20903 A48 2.04409 0.00001 0.00008 -0.00003 0.00005 2.04414 A49 2.11386 -0.00001 0.00000 -0.00001 -0.00001 2.11385 A50 2.12523 -0.00001 -0.00008 0.00004 -0.00004 2.12519 A51 2.06729 -0.00002 -0.00003 -0.00004 -0.00006 2.06722 A52 2.12266 0.00001 0.00002 -0.00002 0.00000 2.12266 A53 2.09324 0.00001 0.00000 0.00006 0.00006 2.09330 A54 1.92661 -0.00004 -0.00023 0.00008 -0.00015 1.92646 A55 2.14149 -0.00003 0.00054 -0.00034 0.00020 2.14169 A56 2.21507 0.00007 -0.00031 0.00026 -0.00005 2.21501 A57 1.92392 0.00003 -0.00013 0.00014 0.00000 1.92392 A58 2.10851 -0.00001 0.00006 -0.00012 -0.00006 2.10846 A59 2.25075 -0.00001 0.00007 -0.00001 0.00006 2.25081 A60 2.06737 0.00001 -0.00006 0.00002 -0.00004 2.06733 A61 2.08355 0.00001 0.00004 -0.00001 0.00002 2.08357 A62 2.13226 -0.00002 0.00002 -0.00001 0.00001 2.13228 A63 2.12526 -0.00011 0.00019 -0.00044 -0.00026 2.12500 A64 2.08276 0.00008 -0.00006 0.00029 0.00024 2.08299 A65 2.07517 0.00003 -0.00013 0.00015 0.00002 2.07519 A66 2.00421 0.00007 -0.00062 0.00080 0.00018 2.00440 A67 2.12317 -0.00006 0.00028 -0.00049 -0.00021 2.12296 A68 2.15579 -0.00002 0.00033 -0.00030 0.00003 2.15582 A69 2.10840 -0.00003 0.00008 -0.00011 -0.00004 2.10837 A70 2.09876 0.00003 -0.00003 0.00016 0.00014 2.09890 A71 2.07599 -0.00000 -0.00005 -0.00005 -0.00010 2.07589 A72 2.10820 0.00001 -0.00001 0.00006 0.00005 2.10825 A73 2.07245 0.00004 -0.00010 0.00029 0.00019 2.07264 A74 2.10253 -0.00005 0.00012 -0.00035 -0.00024 2.10230 A75 2.09081 -0.00004 0.00014 -0.00020 -0.00006 2.09075 A76 2.10069 -0.00002 0.00007 -0.00019 -0.00012 2.10057 A77 2.09168 0.00006 -0.00021 0.00039 0.00018 2.09186 A78 2.09087 -0.00007 0.00020 -0.00035 -0.00014 2.09073 A79 2.10104 0.00001 -0.00002 -0.00003 -0.00004 2.10100 A80 2.09127 0.00006 -0.00019 0.00037 0.00019 2.09146 A81 2.09290 0.00010 -0.00027 0.00045 0.00018 2.09308 A82 2.09432 -0.00005 0.00016 -0.00022 -0.00006 2.09426 A83 2.09596 -0.00006 0.00011 -0.00023 -0.00012 2.09584 A84 3.14193 -0.00005 -0.00005 -0.00075 -0.00080 3.14113 A85 3.14180 -0.00000 0.00015 -0.00043 -0.00028 3.14152 D1 0.00527 0.00000 0.00003 0.00020 0.00023 0.00550 D2 -3.12895 -0.00001 0.00057 -0.00105 -0.00048 -3.12943 D3 -0.00482 -0.00001 0.00021 -0.00054 -0.00034 -0.00515 D4 3.13349 0.00001 0.00018 0.00044 0.00062 3.13411 D5 -2.88181 0.00000 -0.00080 0.00039 -0.00041 -2.88222 D6 -0.80493 0.00000 -0.00010 -0.00016 -0.00026 -0.80519 D7 1.31812 -0.00002 -0.00079 -0.00006 -0.00086 1.31727 D8 3.02380 0.00002 -0.00002 0.00111 0.00110 3.02490 D9 0.01508 0.00001 -0.00050 0.00095 0.00045 0.01553 D10 -1.01247 -0.00005 0.00237 -0.00113 0.00124 -1.01124 D11 1.06167 -0.00001 0.00296 -0.00097 0.00199 1.06366 D12 3.12998 0.00001 0.00280 -0.00073 0.00207 3.13205 D13 1.96548 -0.00003 0.00298 -0.00091 0.00207 1.96755 D14 -2.24355 0.00001 0.00357 -0.00075 0.00282 -2.24074 D15 -0.17525 0.00003 0.00341 -0.00051 0.00291 -0.17235 D16 -0.02158 -0.00002 0.00058 -0.00097 -0.00039 -0.02197 D17 3.12642 -0.00002 0.00093 -0.00081 0.00012 3.12653 D18 -3.01278 -0.00002 -0.00002 -0.00111 -0.00113 -3.01391 D19 0.13523 -0.00002 0.00033 -0.00096 -0.00063 0.13460 D20 -0.00413 0.00001 -0.00025 0.00020 -0.00005 -0.00418 D21 3.12979 0.00002 -0.00082 0.00151 0.00069 3.13049 D22 0.00027 -0.00001 0.00042 -0.00065 -0.00022 0.00005 D23 -3.13640 -0.00001 -0.00054 -0.00022 -0.00076 -3.13717 D24 -0.00417 -0.00001 0.00029 -0.00066 -0.00038 -0.00454 D25 3.13174 0.00000 0.00011 -0.00000 0.00011 3.13184 D26 0.01757 0.00001 -0.00036 0.00051 0.00014 0.01771 D27 -3.13077 0.00001 -0.00073 0.00034 -0.00039 -3.13115 D28 -0.00821 0.00000 0.00004 0.00011 0.00015 -0.00805 D29 3.13920 -0.00001 0.00022 -0.00056 -0.00034 3.13886 D30 -0.91609 -0.00003 -0.00389 -0.00075 -0.00464 -0.92074 D31 1.23701 -0.00005 -0.00384 -0.00088 -0.00472 1.23229 D32 -2.99661 -0.00003 -0.00361 -0.00076 -0.00437 -3.00098 D33 -2.97725 -0.00001 -0.00436 -0.00025 -0.00461 -2.98186 D34 -0.82415 -0.00003 -0.00432 -0.00037 -0.00469 -0.82883 D35 1.22542 -0.00002 -0.00408 -0.00025 -0.00434 1.22108 D36 1.17821 0.00005 -0.00423 0.00048 -0.00375 1.17445 D37 -2.95188 0.00003 -0.00418 0.00035 -0.00383 -2.95571 D38 -0.90231 0.00004 -0.00395 0.00047 -0.00348 -0.90579 D39 1.28757 0.00001 -0.00159 0.00051 -0.00108 1.28649 D40 -0.79465 0.00003 -0.00207 0.00077 -0.00131 -0.79596 D41 -2.89832 -0.00000 -0.00209 0.00027 -0.00182 -2.90014 D42 -2.95000 0.00001 -0.00146 0.00035 -0.00111 -2.95112 D43 1.25096 0.00003 -0.00195 0.00061 -0.00134 1.24962 D44 -0.85271 0.00000 -0.00196 0.00011 -0.00185 -0.85456 D45 -0.83400 -0.00003 -0.00109 -0.00037 -0.00145 -0.83545 D46 -2.91622 -0.00001 -0.00157 -0.00011 -0.00167 -2.91790 D47 1.26329 -0.00004 -0.00158 -0.00061 -0.00219 1.26111 D48 -3.03782 0.00003 -0.00222 0.00028 -0.00194 -3.03976 D49 0.10390 0.00003 -0.00302 0.00071 -0.00231 0.10159 D50 1.18638 -0.00001 -0.00185 -0.00047 -0.00232 1.18406 D51 -1.95508 -0.00001 -0.00266 -0.00004 -0.00270 -1.95778 D52 -0.93524 0.00003 -0.00243 0.00035 -0.00208 -0.93732 D53 2.20648 0.00002 -0.00323 0.00078 -0.00245 2.20403 D54 1.12734 0.00001 -0.00019 0.00034 0.00014 1.12748 D55 -0.97132 -0.00000 -0.00016 0.00010 -0.00005 -0.97137 D56 -3.06645 0.00001 -0.00023 0.00037 0.00014 -3.06631 D57 -1.03969 0.00001 -0.00022 0.00041 0.00019 -1.03950 D58 -3.13835 -0.00000 -0.00019 0.00018 -0.00001 -3.13835 D59 1.04971 0.00001 -0.00026 0.00044 0.00018 1.04989 D60 -3.11147 -0.00001 0.00016 -0.00016 0.00000 -3.11147 D61 1.07305 -0.00002 0.00020 -0.00040 -0.00020 1.07286 D62 -1.02208 -0.00001 0.00013 -0.00013 -0.00000 -1.02208 D63 1.85607 -0.00003 -0.00702 0.00041 -0.00660 1.84946 D64 -1.27731 -0.00004 -0.00641 -0.00099 -0.00740 -1.28470 D65 -2.26561 0.00000 -0.00734 0.00059 -0.00675 -2.27236 D66 0.88420 -0.00001 -0.00673 -0.00081 -0.00754 0.87666 D67 -0.17553 0.00000 -0.00782 0.00099 -0.00683 -0.18236 D68 2.97427 -0.00001 -0.00721 -0.00041 -0.00762 2.96665 D69 0.00534 0.00002 -0.00089 0.00034 -0.00055 0.00480 D70 3.13897 -0.00000 -0.00063 0.00016 -0.00046 3.13851 D71 -3.13637 0.00002 -0.00012 -0.00008 -0.00019 -3.13657 D72 -0.00274 0.00000 0.00014 -0.00025 -0.00011 -0.00285 D73 -3.14068 -0.00001 0.00077 -0.00037 0.00040 -3.14028 D74 0.00796 -0.00001 0.00095 -0.00059 0.00035 0.00831 D75 0.00103 -0.00001 0.00001 0.00004 0.00005 0.00108 D76 -3.13351 -0.00001 0.00019 -0.00019 0.00000 -3.13351 D77 3.13612 -0.00001 0.00000 0.00014 0.00014 3.13627 D78 -0.00236 -0.00001 0.00005 0.00002 0.00006 -0.00230 D79 0.00238 0.00001 -0.00025 0.00031 0.00006 0.00244 D80 -3.13610 0.00001 -0.00021 0.00019 -0.00002 -3.13612 D81 0.00089 0.00001 -0.00004 0.00009 0.00005 0.00094 D82 -3.14085 0.00000 -0.00021 0.00011 -0.00010 -3.14095 D83 3.13529 0.00001 -0.00023 0.00032 0.00010 3.13539 D84 -0.00645 0.00001 -0.00039 0.00034 -0.00005 -0.00650 D85 0.00368 0.00001 -0.00040 0.00079 0.00039 0.00408 D86 -3.13428 -0.00001 -0.00037 -0.00030 -0.00067 -3.13494 D87 3.13991 0.00001 0.00066 0.00032 0.00098 3.14089 D88 0.00195 -0.00002 0.00068 -0.00076 -0.00008 0.00188 D89 -3.02727 -0.00004 -0.00331 -0.00197 -0.00528 -3.03255 D90 0.11413 -0.00004 -0.00337 -0.00191 -0.00528 0.10885 D91 0.11989 -0.00004 -0.00441 -0.00148 -0.00589 0.11399 D92 -3.02190 -0.00003 -0.00447 -0.00142 -0.00589 -3.02779 D93 -3.14140 -0.00000 0.00019 -0.00015 0.00004 -3.14136 D94 -0.00026 -0.00001 0.00022 -0.00016 0.00005 -0.00021 D95 -0.00294 -0.00000 0.00014 -0.00002 0.00012 -0.00282 D96 3.13820 -0.00001 0.00017 -0.00004 0.00013 3.13833 D97 3.13983 -0.00001 -0.00005 -0.00005 -0.00009 3.13974 D98 -0.00130 0.00000 -0.00008 -0.00003 -0.00011 -0.00140 D99 -0.00162 -0.00000 0.00012 -0.00006 0.00005 -0.00156 D100 3.14044 0.00000 0.00009 -0.00005 0.00004 3.14048 D101 -3.13753 0.00000 -0.00034 0.00000 -0.00034 -3.13788 D102 0.01288 -0.00001 -0.00052 -0.00025 -0.00078 0.01210 D103 0.00425 -0.00000 -0.00029 -0.00006 -0.00035 0.00390 D104 -3.12853 -0.00001 -0.00047 -0.00032 -0.00078 -3.12931 D105 3.13859 0.00000 0.00030 0.00004 0.00034 3.13892 D106 -0.00106 0.00000 0.00018 0.00006 0.00024 -0.00082 D107 -0.00319 0.00000 0.00025 0.00010 0.00034 -0.00285 D108 3.14034 0.00000 0.00013 0.00012 0.00025 3.14059 D109 -0.00257 0.00000 0.00013 -0.00001 0.00012 -0.00244 D110 -3.13970 -0.00000 -0.00001 -0.00006 -0.00007 -3.13977 D111 3.13032 0.00001 0.00031 0.00024 0.00055 3.13087 D112 -0.00682 0.00001 0.00017 0.00019 0.00036 -0.00645 D113 0.00047 -0.00000 -0.00005 -0.00006 -0.00012 0.00036 D114 -3.14002 -0.00000 -0.00009 -0.00008 -0.00017 -3.14019 D115 3.14009 -0.00000 0.00007 -0.00008 -0.00002 3.14007 D116 -0.00041 -0.00000 0.00003 -0.00010 -0.00007 -0.00048 D117 -0.00022 0.00000 0.00006 0.00005 0.00011 -0.00011 D118 -3.13979 -0.00000 0.00002 0.00004 0.00006 -3.13973 D119 3.13694 0.00000 0.00020 0.00010 0.00030 3.13724 D120 -0.00263 0.00000 0.00016 0.00009 0.00025 -0.00238 D121 0.00126 -0.00000 -0.00010 -0.00001 -0.00011 0.00115 D122 3.14083 0.00000 -0.00006 -0.00000 -0.00006 3.14077 D123 -3.14142 -0.00000 -0.00007 0.00001 -0.00006 -3.14148 D124 -0.00185 0.00000 -0.00002 0.00001 -0.00001 -0.00186 Item Value Threshold Converged? Maximum Force 0.000245 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.056202 0.000006 NO RMS Displacement 0.011153 0.000004 NO Predicted change in Energy=-1.410709D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743504 -1.570311 2.607048 2 9 0 -3.555376 -0.945925 1.735189 3 9 0 -6.924303 -0.954164 -1.504261 4 8 0 -0.779904 0.308087 -1.214235 5 7 0 -2.178885 1.987396 0.802607 6 7 0 1.562388 -1.046436 0.241494 7 7 0 -1.967741 2.723790 -0.309201 8 7 0 -3.791093 3.460234 0.787940 9 7 0 8.650550 0.788125 -1.747640 10 6 0 -1.501631 -0.188130 -0.114607 11 6 0 -0.864636 -1.549411 0.278138 12 6 0 -1.374674 0.813381 1.052969 13 6 0 -2.967184 -0.398290 -0.485639 14 6 0 -0.774690 -2.480307 -0.927762 15 6 0 0.490987 -1.367306 0.893837 16 6 0 -3.928511 -0.769041 0.447300 17 6 0 -3.406186 -0.223713 -1.794982 18 6 0 2.655116 -0.936537 1.069409 19 6 0 -5.260300 -0.962362 0.140513 20 6 0 -4.733903 -0.407550 -2.156135 21 6 0 -3.275145 2.429496 1.432127 22 6 0 2.396130 -1.183481 2.390323 23 6 0 -5.637766 -0.773827 -1.176915 24 6 0 3.950529 -0.572633 0.486225 25 6 0 -2.959557 3.594510 -0.269377 26 6 0 5.124867 -0.568884 1.246058 27 6 0 4.018808 -0.219416 -0.865147 28 6 0 6.333936 -0.218520 0.677614 29 6 0 5.223391 0.131711 -1.444719 30 6 0 6.389701 0.134709 -0.674669 31 6 0 7.637014 0.495244 -1.266962 32 1 0 -1.520327 -1.987256 1.031657 33 1 0 -0.330652 1.110193 1.136307 34 1 0 -1.701531 0.382693 1.994426 35 1 0 -0.097580 -2.059690 -1.666669 36 1 0 -1.755151 -2.614417 -1.381792 37 1 0 -0.397709 -3.454498 -0.621737 38 1 0 -1.015302 1.246292 -1.306102 39 1 0 -2.677260 0.056933 -2.540339 40 1 0 -5.972017 -1.245436 0.900274 41 1 0 -5.067783 -0.271096 -3.173659 42 1 0 -3.645900 1.981982 2.339074 43 1 0 3.070661 -1.157537 3.228575 44 1 0 -3.078503 4.350361 -1.027333 45 1 0 5.099236 -0.849102 2.289587 46 1 0 3.110983 -0.224019 -1.449724 47 1 0 7.236786 -0.219719 1.270779 48 1 0 5.268212 0.404696 -2.489081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430616 0.000000 3 F 8.722257 4.673733 0.000000 4 O 4.522318 4.239680 6.279413 0.000000 5 N 4.945063 3.371767 6.040978 2.974034 0.000000 6 N 2.557511 5.332235 8.664877 3.072493 4.849341 7 N 5.856165 4.490760 6.286733 2.840011 1.350176 8 N 7.012711 4.512990 5.878613 4.797082 2.183731 9 N 9.329894 12.810998 15.673891 9.457718 11.190115 10 C 3.789256 2.865984 5.650073 1.405810 2.456190 11 C 2.830260 3.118858 6.344354 2.384251 3.809373 12 C 3.547369 2.883754 6.360976 2.397767 1.444905 13 C 4.970669 2.361768 4.123758 2.411227 2.823560 14 C 3.953212 4.144617 6.362327 2.803076 4.992626 15 C 1.743579 4.154333 7.804363 2.977595 4.288422 16 C 5.209057 1.352471 3.580172 3.719493 3.284110 17 C 6.197671 3.606377 3.604889 2.741794 3.625292 18 C 2.533824 6.246083 9.919141 4.308536 5.655805 19 C 6.519131 2.334530 2.339712 4.850086 4.316777 20 C 7.351321 4.101363 2.349804 4.127156 4.584544 21 C 5.790375 3.400565 5.778225 4.210681 1.339229 22 C 1.711075 5.992166 10.104001 5.030388 5.788442 23 C 7.461459 3.584176 1.339722 4.977022 4.848373 24 C 3.972186 7.618258 11.062078 5.103354 6.650080 25 C 6.975805 4.998883 6.159106 4.055147 2.083606 26 C 4.695901 8.702185 12.365079 6.456659 7.750872 27 C 4.960713 8.041009 10.986356 4.840224 6.786960 28 C 6.066546 9.972265 13.456695 7.379914 8.794874 29 C 6.275594 9.398929 12.196276 6.010307 7.955359 30 C 6.749540 10.289788 13.384191 7.191970 8.890189 31 C 8.172818 11.677306 14.635199 8.419164 10.142066 32 H 2.789378 2.391809 6.058145 3.295582 4.035347 33 H 3.240678 3.871063 7.396648 2.523935 2.072874 34 H 3.188687 2.295467 6.426923 3.339232 2.055085 35 H 4.383100 4.976893 6.917566 2.505321 5.177651 36 H 4.821232 3.967398 5.430614 3.085484 5.111540 37 H 3.908655 4.671070 7.044640 3.828077 5.900471 38 H 5.132192 4.528492 6.308531 0.971638 2.519884 39 H 6.391020 4.478499 4.486998 2.328430 3.892346 40 H 6.936631 2.574285 2.602590 5.817441 4.984837 41 H 8.299132 5.180691 2.588463 4.749811 5.408994 42 H 5.653094 2.990905 5.842953 4.862290 2.124357 43 H 2.443837 6.795538 11.060759 6.059164 6.582830 44 H 7.929112 5.992461 6.569294 4.653866 3.121153 45 H 4.426435 8.672891 12.608323 6.941192 7.951596 46 H 4.886190 7.423284 10.061960 3.934157 6.160037 47 H 6.765532 10.826532 14.449107 8.409589 9.682221 48 H 7.095362 9.875441 12.307469 6.181770 8.294541 6 7 8 9 10 6 N 0.000000 7 N 5.194197 0.000000 8 N 7.019148 2.251817 0.000000 9 N 7.587115 10.888711 12.975509 0.000000 10 C 3.201829 2.955402 4.400771 10.328923 0.000000 11 C 2.478865 4.452197 5.824139 10.005330 1.553414 12 C 3.569838 2.420104 3.593766 10.409091 1.543495 13 C 4.633124 3.282895 4.145966 11.746148 1.526329 14 C 2.980784 5.374813 6.879851 10.009496 2.538452 15 C 1.294762 4.922368 6.453880 8.843176 2.525458 16 C 5.501752 4.076368 4.245195 12.863721 2.557918 17 C 5.432387 3.600617 4.515651 12.099213 2.540130 18 C 1.375346 6.055524 7.807972 6.845105 4.386405 19 C 6.823953 4.962953 4.705006 14.147123 3.846052 20 C 6.767576 4.568162 4.951386 13.443962 3.829304 21 C 6.074656 2.197303 1.320454 12.450993 3.519902 22 C 2.308977 6.449618 7.900218 7.754208 4.738980 23 C 7.343597 5.143474 5.019773 14.384763 4.310354 24 C 2.446957 6.820926 8.734286 5.378850 5.498625 25 C 6.499796 1.320393 1.351814 12.035599 4.056830 26 C 3.732086 7.972805 9.794795 4.820182 6.775459 27 C 2.818265 6.694051 8.790170 4.821511 5.571314 28 C 4.862439 8.862778 10.773189 3.501699 7.875572 29 C 4.199320 7.727915 9.865331 3.502579 6.862756 30 C 5.053455 8.756926 10.809575 2.586438 7.917765 31 C 6.446185 9.906314 11.983965 1.159348 9.236328 32 H 3.318528 4.918540 5.906854 10.902935 2.133337 33 H 3.005884 2.715373 4.197464 9.438373 2.149795 34 H 3.970938 3.295194 3.910644 11.015128 2.194042 35 H 2.724566 5.312429 7.080728 9.200347 2.807667 36 H 4.012441 5.449046 6.764184 10.953984 2.748982 37 H 3.222718 6.382313 7.830438 10.056765 3.484966 38 H 3.781023 2.020879 4.122083 9.686773 1.927107 39 H 5.189473 3.548734 4.888816 11.379029 2.706721 40 H 7.565768 5.766438 5.187714 14.998877 4.704491 41 H 7.498239 5.175396 5.589904 13.832865 4.699162 42 H 6.379453 3.221779 2.147633 13.012656 3.915077 43 H 3.348117 7.277778 8.623466 7.725509 5.746518 44 H 7.230021 2.096482 2.143672 12.279212 4.890552 45 H 4.091812 8.334352 9.993161 5.620636 7.056095 46 H 2.436131 5.981957 8.137537 5.639149 4.802086 47 H 5.825949 9.792032 11.635691 3.482146 8.847611 48 H 4.826485 7.905004 10.106740 3.483815 7.198635 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515779 2.524193 0.000000 14 C 1.526058 3.889943 3.055700 0.000000 15 C 1.499987 2.874267 3.847193 2.481719 0.000000 16 C 3.166216 3.064796 1.389957 3.842632 4.482107 17 C 3.537623 3.648758 1.391970 3.573382 4.870884 18 C 3.659286 4.393369 5.858169 4.258577 2.213559 19 C 4.436827 4.368516 2.443077 4.854490 5.814532 20 C 4.711769 4.803483 2.431448 4.634716 6.125597 21 C 4.793115 2.523367 3.430603 5.993957 5.374869 22 C 3.902284 4.471569 6.136189 4.769228 2.429574 23 C 5.049899 5.066119 2.784043 5.159813 6.496295 24 C 4.917642 5.531728 6.987823 5.288314 3.572965 25 C 5.581074 3.463399 3.998659 6.489262 6.154586 26 C 6.145929 6.647704 8.277026 6.571438 4.715334 27 C 5.188835 5.816828 6.998580 5.300299 4.105752 28 C 7.331459 7.786423 9.375303 7.630562 5.958734 29 C 6.546639 7.087848 8.263550 6.562535 5.487399 30 C 7.507962 7.983160 9.373960 7.630915 6.285784 31 C 8.879527 9.310952 10.670421 8.928926 7.694404 32 H 1.090610 2.804503 2.630665 2.153694 2.109198 33 H 2.845187 1.088589 3.443477 4.165242 2.621428 34 H 2.716443 1.085665 2.891805 4.194638 3.013458 35 H 2.151983 4.157155 3.519903 1.086913 2.716983 36 H 2.163937 4.221685 2.680175 1.088776 3.432042 37 H 2.158044 4.687632 3.995139 1.088491 2.728208 38 H 3.216903 2.425238 2.680980 3.753475 3.733568 39 H 3.716148 3.896256 2.124400 3.557776 4.884650 40 H 5.154105 5.039604 3.415762 5.646134 6.464156 41 H 5.587078 5.716601 3.413817 5.324971 6.974677 42 H 4.945061 2.859749 3.755709 6.231219 5.515458 43 H 4.934086 5.327173 7.129335 5.814773 3.485645 44 H 6.435276 4.443076 4.780744 7.209404 7.008842 45 H 6.332782 6.797396 8.542380 6.893125 4.842790 46 H 4.532958 5.240304 6.156618 4.523464 3.696452 47 H 8.269610 8.675942 10.355573 8.609738 6.853090 48 H 7.006273 7.539303 8.513538 6.875872 6.116045 16 17 18 19 20 16 C 0.000000 17 C 2.366017 0.000000 18 C 6.615075 6.741827 0.000000 19 C 1.380273 2.780195 7.969776 0.000000 20 C 2.749038 1.388186 8.079701 2.420641 0.000000 21 C 3.409899 4.179824 6.828597 4.136884 4.801295 22 C 6.629343 7.218365 1.368528 7.983199 8.491744 23 C 2.357891 2.380038 8.593273 1.383344 1.382028 24 C 7.881584 7.710182 1.466500 9.225550 9.079024 25 C 4.526928 4.135913 7.338071 5.121183 4.767037 26 C 9.090750 9.063439 2.503207 10.451256 10.430546 27 C 8.073691 7.482991 2.473141 9.362969 8.849407 28 C 10.279783 10.049066 3.768656 11.630481 11.426414 29 C 9.388739 8.643993 3.749404 10.659163 9.997231 30 C 10.418305 9.866254 4.258697 11.729903 11.234917 31 C 11.760038 11.079168 5.685766 13.055509 12.435645 32 H 2.761317 3.828373 4.305782 3.978938 4.794222 33 H 4.117140 4.453164 3.620551 5.439533 5.703713 34 H 2.946104 4.199190 4.645040 4.232140 5.200666 35 H 4.561872 3.786047 4.040411 5.578864 4.946174 36 H 3.387401 2.934639 5.317342 4.163265 3.787194 37 H 4.563013 4.567867 4.303469 5.516934 5.517323 38 H 3.952565 2.848902 4.886692 4.999085 4.157612 39 H 3.342731 1.079654 6.515481 3.859797 2.143161 40 H 2.146638 3.858992 8.634318 1.078846 3.402443 41 H 3.828477 2.159606 8.836832 3.390966 1.079560 42 H 3.350642 4.691799 7.059222 4.013617 5.205816 43 H 7.541540 8.249709 2.209868 8.887021 9.511509 44 H 5.394936 4.649604 8.076014 5.860813 5.162583 45 H 9.214155 9.456057 2.733167 10.580706 10.800465 46 H 7.310966 6.526307 2.657353 8.552917 7.878765 47 H 11.209091 11.075728 4.641775 12.570051 12.452968 48 H 9.725210 8.724784 4.614112 10.937696 10.040563 21 22 23 24 25 21 C 0.000000 22 C 6.792283 0.000000 23 C 4.759239 8.799800 0.000000 24 C 7.881489 2.532761 9.733546 0.000000 25 C 2.086137 7.654187 5.203729 8.104647 0.000000 26 C 8.921049 3.022098 11.033905 1.398725 9.218910 27 C 8.092958 3.763056 9.677500 1.398438 7.974870 28 C 9.995785 4.401231 12.127213 2.417159 10.089846 29 C 9.261813 4.942740 10.902131 2.417607 8.962871 30 C 10.154501 5.203884 12.072185 2.792413 9.977129 31 C 11.406210 6.607626 13.335608 4.219503 11.085483 32 H 4.769430 4.222637 4.827371 5.677052 5.909330 33 H 3.240079 3.777411 6.088184 4.645753 3.880582 34 H 2.642319 4.404595 5.185450 5.927318 4.125919 35 H 6.312864 4.842056 5.708500 4.820111 6.489477 36 H 5.972402 5.788745 4.301680 6.341384 6.421747 37 H 6.864356 4.694205 5.912057 5.332907 7.508378 38 H 3.742294 5.586163 5.046260 5.583941 3.220102 39 H 4.665513 7.182571 3.363582 7.313277 4.213242 40 H 4.589239 8.499998 2.156120 9.953945 5.819629 41 H 5.632053 9.354161 2.136494 9.737331 5.274693 42 H 1.077163 6.821210 4.891236 8.225864 3.142504 43 H 7.507549 1.076258 9.766897 2.938837 8.436892 44 H 3.126873 8.501493 5.729704 8.714012 1.077013 45 H 9.034086 2.725572 11.282975 2.155940 9.551865 46 H 7.491918 4.022131 8.770252 2.138753 7.268138 47 H 10.841820 5.061044 13.116872 3.396993 10.994809 48 H 9.615854 5.880454 11.047672 3.397633 9.099351 26 27 28 29 30 26 C 0.000000 27 C 2.408875 0.000000 28 C 1.381207 2.782072 0.000000 29 C 2.782233 1.382105 2.420799 0.000000 30 C 2.405003 2.404749 1.398767 1.397592 0.000000 31 C 3.709248 3.709934 2.447212 2.447310 1.427090 32 H 6.798261 6.115975 8.058736 7.490007 8.365574 33 H 5.709118 4.969053 6.811212 6.202138 7.028111 34 H 6.932912 6.423549 8.164814 7.735972 8.523708 35 H 6.162826 4.579705 7.088721 5.758840 6.919846 36 H 7.643589 6.272285 8.684170 7.499682 8.625331 37 H 6.504942 5.480021 7.581221 6.718256 7.678160 38 H 6.892754 5.261655 7.751909 6.338991 7.514545 39 H 8.694920 6.907964 9.572499 7.976607 9.257243 40 H 11.122865 10.197354 12.350733 11.520968 12.537835 41 H 11.113626 9.375396 12.034711 10.443168 11.733864 42 H 9.199346 8.594239 10.353733 9.818601 10.639941 43 H 2.914901 4.305533 4.247131 5.304346 5.284055 44 H 9.831712 8.442807 10.600732 9.321624 10.370293 45 H 1.080801 3.393548 2.126164 3.862958 3.379348 46 H 3.382588 1.079768 3.861738 2.142158 3.388125 47 H 2.140731 3.862326 1.080271 3.398704 2.151265 48 H 3.862599 2.141889 3.398841 1.080381 2.150052 31 32 33 34 35 31 C 0.000000 32 H 9.762344 0.000000 33 H 8.344913 3.319709 0.000000 34 H 9.892308 2.564452 1.773397 0.000000 35 H 8.155452 3.051298 4.237824 4.684177 0.000000 36 H 9.894238 2.504638 4.716221 4.514908 1.770994 37 H 8.976277 2.479271 4.891996 4.823722 1.768459 38 H 8.684940 4.021940 2.540203 3.479971 3.449890 39 H 10.401819 4.275086 4.487054 4.649975 3.449369 40 H 13.890018 4.514986 6.117982 4.699470 6.462292 41 H 12.869912 5.763188 6.551655 6.202274 5.492996 42 H 11.938092 4.688523 3.632841 2.541078 6.706092 43 H 6.617637 5.156748 4.592288 5.164227 5.900427 44 H 11.390419 6.843445 4.767673 5.173923 7.098127 45 H 4.571282 6.833477 5.886644 6.917722 6.642618 46 H 4.586470 5.542137 4.506942 5.948996 3.702921 47 H 2.666737 8.936912 7.684586 8.987773 8.112152 48 H 2.667020 8.012571 6.707343 8.287319 5.961651 36 37 38 39 40 36 H 0.000000 37 H 1.768069 0.000000 38 H 3.931689 4.790324 0.000000 39 H 3.054280 4.605164 2.387471 0.000000 40 H 4.986371 6.186225 5.970413 4.938564 0.000000 41 H 4.435704 6.201286 4.713050 2.494654 4.285313 42 H 6.208596 6.990884 4.555062 5.334112 4.230507 43 H 6.831285 5.668380 6.560242 8.233705 9.338026 44 H 7.098242 8.262384 3.737614 4.569869 6.587947 45 H 7.973581 6.743909 7.396434 9.199074 11.165121 46 H 5.421981 4.840710 4.382769 5.896789 9.437514 47 H 9.676035 8.504759 8.768492 10.624945 13.253748 48 H 7.724556 7.105140 6.449052 7.953244 11.855523 41 42 43 44 45 41 H 0.000000 42 H 6.122772 0.000000 43 H 10.392721 7.467261 0.000000 44 H 5.470084 4.154980 9.287729 0.000000 45 H 11.556359 9.192111 2.256535 10.242645 0.000000 46 H 8.358611 8.054619 4.770698 7.707989 4.280926 47 H 13.082740 11.154443 4.697772 11.513997 2.450144 48 H 10.380662 10.259645 6.321503 9.347333 4.943301 46 47 48 46 H 0.000000 47 H 4.942004 0.000000 48 H 2.475719 4.289724 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896153 0.0622420 0.0603925 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.3734134623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.3335861710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000313 -0.000700 -0.000696 Rot= 1.000000 0.000214 -0.000020 0.000039 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 3014 1918. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2598 2150. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595356 A.U. after 9 cycles NFock= 9 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 0.000057217 -0.000010221 0.000163699 2 9 -0.000048527 0.000034356 0.000077673 3 9 0.000083711 0.000011875 0.000017239 4 8 -0.000038581 -0.000074501 0.000036673 5 7 0.000027950 -0.000180821 -0.000053371 6 7 -0.000132887 -0.000012983 -0.000007102 7 7 0.000001178 0.000033664 0.000118577 8 7 -0.000026019 -0.000000087 0.000030850 9 7 0.000066163 0.000016083 -0.000044392 10 6 0.000043785 0.000160510 -0.000060174 11 6 0.000000263 -0.000127648 0.000026171 12 6 -0.000007233 0.000019337 0.000018047 13 6 -0.000008424 -0.000040232 0.000181530 14 6 -0.000006312 -0.000004054 -0.000010084 15 6 0.000011795 0.000045875 -0.000170953 16 6 -0.000005811 -0.000000097 -0.000133305 17 6 -0.000112755 -0.000005116 -0.000147621 18 6 0.000067659 -0.000012227 0.000064516 19 6 0.000061589 0.000003563 0.000046087 20 6 0.000122915 0.000033196 0.000000130 21 6 -0.000047785 0.000147263 0.000052832 22 6 -0.000026723 0.000001016 -0.000073600 23 6 -0.000159705 -0.000034362 -0.000009847 24 6 -0.000012468 -0.000005387 0.000050146 25 6 -0.000005093 0.000015705 -0.000078347 26 6 0.000000679 -0.000001455 0.000055603 27 6 0.000030228 0.000003903 -0.000099529 28 6 0.000059278 -0.000006571 0.000050669 29 6 -0.000055606 0.000009646 -0.000046711 30 6 0.000014289 0.000011160 -0.000050787 31 6 -0.000117350 -0.000014522 0.000093874 32 1 0.000009951 0.000025834 -0.000042344 33 1 -0.000020844 0.000016067 0.000013869 34 1 0.000059129 -0.000005228 -0.000038398 35 1 0.000020178 0.000002290 -0.000026529 36 1 0.000036450 -0.000000420 0.000017000 37 1 0.000004465 0.000011604 -0.000008414 38 1 -0.000000919 -0.000011166 -0.000000808 39 1 0.000008148 0.000020660 0.000017356 40 1 -0.000011687 -0.000005005 0.000006483 41 1 -0.000005267 -0.000002399 -0.000014265 42 1 0.000035129 -0.000071502 -0.000027433 43 1 0.000006883 -0.000026976 0.000008336 44 1 -0.000001167 -0.000003868 0.000009133 45 1 0.000008300 0.000020014 -0.000020751 46 1 0.000034186 0.000014513 0.000003529 47 1 -0.000010045 -0.000002445 0.000008969 48 1 -0.000010310 0.000001159 -0.000004228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181530 RMS 0.000057445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146555 RMS 0.000032582 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= -1.25D-06 DEPred=-1.41D-06 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 8.2781D-01 7.9304D-02 Trust test= 8.84D-01 RLast= 2.64D-02 DXMaxT set to 4.92D-01 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00145 0.00350 0.00419 0.00474 0.00726 Eigenvalues --- 0.01032 0.01219 0.01318 0.01524 0.01658 Eigenvalues --- 0.01732 0.01747 0.01790 0.01840 0.02025 Eigenvalues --- 0.02113 0.02121 0.02182 0.02189 0.02212 Eigenvalues --- 0.02224 0.02227 0.02235 0.02237 0.02257 Eigenvalues --- 0.02261 0.02284 0.02287 0.02313 0.02319 Eigenvalues --- 0.02330 0.02352 0.02441 0.02522 0.02583 Eigenvalues --- 0.02605 0.02789 0.03949 0.04048 0.04859 Eigenvalues --- 0.05375 0.05558 0.05674 0.05752 0.05927 Eigenvalues --- 0.06277 0.06595 0.07830 0.09201 0.12634 Eigenvalues --- 0.15258 0.15960 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16010 0.16031 0.16142 0.16301 0.16848 Eigenvalues --- 0.17665 0.18353 0.19046 0.22012 0.22363 Eigenvalues --- 0.22442 0.22624 0.23285 0.23642 0.24085 Eigenvalues --- 0.24276 0.24425 0.24733 0.24865 0.24950 Eigenvalues --- 0.24994 0.25000 0.25046 0.25398 0.25801 Eigenvalues --- 0.27499 0.27967 0.28692 0.29776 0.30025 Eigenvalues --- 0.30861 0.32538 0.33024 0.33769 0.34865 Eigenvalues --- 0.34973 0.34997 0.35023 0.35289 0.35623 Eigenvalues --- 0.35865 0.35932 0.35947 0.36006 0.36056 Eigenvalues --- 0.36108 0.36155 0.36252 0.36342 0.36454 Eigenvalues --- 0.36487 0.40146 0.41437 0.42137 0.42884 Eigenvalues --- 0.43469 0.44069 0.45618 0.46194 0.46479 Eigenvalues --- 0.47311 0.47722 0.47952 0.48050 0.48417 Eigenvalues --- 0.48772 0.48810 0.49289 0.50098 0.52637 Eigenvalues --- 0.53339 0.53760 0.55572 0.56837 0.60335 Eigenvalues --- 0.62355 0.65716 1.28718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.67561117D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.48191 1.13074 -0.35232 0.00920 -0.43160 RFO-DIIS coefs: 0.11272 0.07422 -0.02487 Iteration 1 RMS(Cart)= 0.00437306 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000733 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29489 0.00015 0.00001 0.00033 0.00034 3.29523 R2 3.23346 -0.00003 0.00038 -0.00031 0.00007 3.23353 R3 2.55580 0.00006 0.00017 -0.00008 0.00009 2.55588 R4 2.53171 -0.00009 -0.00030 0.00011 -0.00019 2.53152 R5 2.65660 -0.00008 0.00008 -0.00024 -0.00016 2.65644 R6 1.83613 -0.00001 0.00012 -0.00014 -0.00002 1.83611 R7 2.55146 -0.00004 0.00033 -0.00038 -0.00005 2.55142 R8 2.73047 -0.00004 0.00011 -0.00029 -0.00018 2.73030 R9 2.53078 0.00005 0.00000 0.00011 0.00011 2.53089 R10 2.44675 -0.00006 -0.00026 0.00013 -0.00014 2.44661 R11 2.59903 0.00009 -0.00021 0.00027 0.00006 2.59909 R12 2.49518 0.00002 -0.00002 0.00002 0.00000 2.49519 R13 2.49530 0.00001 -0.00011 0.00000 -0.00011 2.49519 R14 2.55456 0.00004 -0.00024 0.00027 0.00002 2.55458 R15 2.19085 0.00008 -0.00014 0.00014 0.00000 2.19085 R16 2.93553 0.00009 0.00028 0.00001 0.00029 2.93582 R17 2.91678 0.00000 0.00031 -0.00037 -0.00006 2.91672 R18 2.88434 0.00006 -0.00018 0.00036 0.00018 2.88452 R19 2.88383 0.00001 0.00008 -0.00000 0.00008 2.88391 R20 2.83456 -0.00001 0.00006 -0.00003 0.00003 2.83459 R21 2.06096 -0.00004 0.00019 -0.00017 0.00001 2.06097 R22 2.05713 -0.00001 0.00008 -0.00007 0.00001 2.05714 R23 2.05161 -0.00005 0.00005 -0.00014 -0.00009 2.05152 R24 2.62664 -0.00000 0.00006 -0.00008 -0.00002 2.62662 R25 2.63044 0.00012 -0.00034 0.00045 0.00012 2.63056 R26 2.05397 0.00003 -0.00017 0.00017 -0.00001 2.05396 R27 2.05749 -0.00004 0.00012 -0.00019 -0.00007 2.05742 R28 2.05695 -0.00001 0.00005 -0.00007 -0.00003 2.05693 R29 2.60834 -0.00002 0.00002 -0.00008 -0.00006 2.60827 R30 2.62329 -0.00008 0.00004 -0.00011 -0.00007 2.62323 R31 2.04025 -0.00000 0.00009 -0.00009 -0.00001 2.04024 R32 2.58614 -0.00004 0.00001 -0.00006 -0.00005 2.58610 R33 2.77128 0.00001 0.00004 0.00004 0.00008 2.77136 R34 2.61414 0.00003 0.00003 0.00007 0.00010 2.61424 R35 2.03872 0.00001 -0.00004 0.00007 0.00003 2.03875 R36 2.61165 0.00006 -0.00010 0.00015 0.00004 2.61170 R37 2.04007 0.00001 -0.00003 0.00006 0.00003 2.04011 R38 2.03554 -0.00001 0.00012 -0.00013 -0.00001 2.03554 R39 2.03383 0.00001 -0.00004 0.00006 0.00002 2.03386 R40 2.64321 0.00003 -0.00020 0.00021 0.00002 2.64322 R41 2.64267 0.00009 -0.00022 0.00039 0.00017 2.64283 R42 2.03526 -0.00000 0.00009 -0.00010 -0.00001 2.03525 R43 2.61010 -0.00000 -0.00003 -0.00004 -0.00006 2.61004 R44 2.04242 -0.00002 0.00015 -0.00015 -0.00000 2.04242 R45 2.61180 -0.00005 0.00008 -0.00017 -0.00009 2.61171 R46 2.04047 -0.00003 0.00010 -0.00017 -0.00007 2.04040 R47 2.64329 0.00005 -0.00017 0.00026 0.00009 2.64338 R48 2.04142 -0.00000 0.00004 -0.00003 0.00002 2.04143 R49 2.64107 0.00004 -0.00018 0.00020 0.00002 2.64108 R50 2.04162 0.00000 0.00004 0.00000 0.00004 2.04166 R51 2.69681 -0.00007 0.00026 -0.00034 -0.00008 2.69673 A1 1.55990 -0.00002 0.00003 -0.00009 -0.00005 1.55985 A2 1.86545 0.00000 0.00112 -0.00121 -0.00009 1.86536 A3 2.09301 0.00005 0.00036 -0.00034 0.00002 2.09303 A4 1.91244 -0.00004 -0.00036 0.00038 0.00002 1.91247 A5 2.26840 -0.00000 0.00005 0.00001 0.00006 2.26846 A6 1.95407 -0.00000 0.00039 -0.00026 0.00013 1.95420 A7 1.78990 0.00005 0.00079 -0.00078 0.00001 1.78992 A8 1.79134 -0.00002 0.00105 -0.00096 0.00009 1.79142 A9 1.87188 -0.00004 0.00030 -0.00036 -0.00006 1.87182 A10 1.89699 0.00006 0.00056 -0.00041 0.00015 1.89714 A11 1.92987 -0.00003 -0.00062 0.00068 0.00006 1.92993 A12 1.92157 -0.00004 -0.00009 0.00005 -0.00004 1.92153 A13 1.91191 0.00005 -0.00010 0.00006 -0.00004 1.91186 A14 1.93072 -0.00001 -0.00003 -0.00003 -0.00006 1.93066 A15 1.93792 0.00004 -0.00023 0.00018 -0.00005 1.93787 A16 1.94764 -0.00002 -0.00004 -0.00004 -0.00009 1.94755 A17 1.85455 -0.00002 0.00053 -0.00052 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1.98676 -0.00001 -0.00019 0.00010 -0.00009 1.98667 A37 2.11773 0.00002 0.00011 0.00009 0.00020 2.11793 A38 2.17867 -0.00001 0.00007 -0.00018 -0.00011 2.17857 A39 2.07513 0.00007 0.00021 -0.00009 0.00013 2.07526 A40 2.04827 -0.00008 -0.00002 -0.00009 -0.00011 2.04815 A41 2.15977 0.00001 -0.00019 0.00018 -0.00002 2.15975 A42 2.12911 0.00002 0.00001 0.00005 0.00006 2.12916 A43 2.05902 -0.00003 -0.00040 0.00021 -0.00019 2.05883 A44 2.09504 0.00001 0.00040 -0.00026 0.00014 2.09517 A45 2.00011 -0.00000 -0.00011 0.00006 -0.00005 2.00006 A46 2.07403 0.00005 -0.00037 0.00046 0.00009 2.07413 A47 2.20903 -0.00005 0.00048 -0.00052 -0.00004 2.20899 A48 2.04414 0.00002 0.00018 -0.00008 0.00010 2.04425 A49 2.11385 -0.00001 0.00003 -0.00003 0.00000 2.11385 A50 2.12519 -0.00001 -0.00021 0.00010 -0.00011 2.12508 A51 2.06722 0.00000 0.00009 -0.00008 0.00002 2.06724 A52 2.12266 0.00000 0.00015 -0.00009 0.00006 2.12272 A53 2.09330 -0.00000 -0.00024 0.00017 -0.00007 2.09323 A54 1.92646 0.00003 -0.00038 0.00032 -0.00006 1.92639 A55 2.14169 -0.00009 0.00037 -0.00049 -0.00011 2.14158 A56 2.21501 0.00006 0.00001 0.00017 0.00018 2.21519 A57 1.92392 0.00004 -0.00012 0.00019 0.00006 1.92398 A58 2.10846 -0.00003 0.00023 -0.00024 -0.00001 2.10844 A59 2.25081 -0.00001 -0.00011 0.00006 -0.00005 2.25076 A60 2.06733 0.00001 0.00006 -0.00001 0.00004 2.06737 A61 2.08357 0.00001 0.00014 -0.00007 0.00007 2.08364 A62 2.13228 -0.00002 -0.00019 0.00008 -0.00011 2.13217 A63 2.12500 -0.00004 0.00042 -0.00051 -0.00009 2.12491 A64 2.08299 0.00003 -0.00034 0.00040 0.00006 2.08305 A65 2.07519 0.00001 -0.00008 0.00011 0.00003 2.07522 A66 2.00440 -0.00002 -0.00108 0.00103 -0.00005 2.00434 A67 2.12296 0.00001 0.00056 -0.00057 -0.00002 2.12294 A68 2.15582 0.00001 0.00052 -0.00045 0.00007 2.15589 A69 2.10837 -0.00001 0.00005 -0.00007 -0.00002 2.10835 A70 2.09890 0.00001 -0.00013 0.00018 0.00005 2.09895 A71 2.07589 -0.00001 0.00008 -0.00011 -0.00003 2.07586 A72 2.10825 0.00000 -0.00015 0.00012 -0.00003 2.10822 A73 2.07264 0.00002 -0.00036 0.00038 0.00002 2.07266 A74 2.10230 -0.00002 0.00051 -0.00050 0.00001 2.10231 A75 2.09075 -0.00002 0.00025 -0.00027 -0.00001 2.09073 A76 2.10057 -0.00000 0.00021 -0.00021 -0.00000 2.10057 A77 2.09186 0.00003 -0.00047 0.00048 0.00001 2.09187 A78 2.09073 -0.00003 0.00041 -0.00041 -0.00001 2.09072 A79 2.10100 0.00000 0.00005 -0.00005 -0.00000 2.10100 A80 2.09146 0.00002 -0.00046 0.00047 0.00001 2.09147 A81 2.09308 0.00004 -0.00048 0.00052 0.00004 2.09312 A82 2.09426 -0.00004 0.00021 -0.00029 -0.00008 2.09418 A83 2.09584 -0.00000 0.00028 -0.00023 0.00005 2.09588 A84 3.14113 0.00002 -0.00061 0.00241 0.00180 3.14293 A85 3.14152 0.00002 0.00034 -0.00016 0.00018 3.14170 D1 0.00550 -0.00000 0.00014 -0.00008 0.00006 0.00556 D2 -3.12943 -0.00000 0.00123 -0.00127 -0.00004 -3.12947 D3 -0.00515 0.00000 0.00031 -0.00032 -0.00001 -0.00516 D4 3.13411 0.00001 -0.00020 0.00059 0.00038 3.13449 D5 -2.88222 0.00001 -0.00005 -0.00011 -0.00016 -2.88238 D6 -0.80519 -0.00002 0.00031 -0.00047 -0.00016 -0.80535 D7 1.31727 -0.00001 0.00024 -0.00034 -0.00010 1.31717 D8 3.02490 -0.00001 -0.00019 0.00065 0.00046 3.02536 D9 0.01553 -0.00003 -0.00049 0.00021 -0.00027 0.01526 D10 -1.01124 -0.00005 0.00089 -0.00134 -0.00046 -1.01169 D11 1.06366 -0.00000 0.00106 -0.00111 -0.00005 1.06361 D12 3.13205 -0.00003 0.00103 -0.00113 -0.00010 3.13195 D13 1.96755 -0.00003 0.00123 -0.00079 0.00044 1.96799 D14 -2.24074 0.00002 0.00140 -0.00056 0.00085 -2.23989 D15 -0.17235 -0.00000 0.00137 -0.00057 0.00080 -0.17155 D16 -0.02197 0.00002 0.00048 -0.00020 0.00029 -0.02169 D17 3.12653 -0.00001 0.00041 -0.00059 -0.00018 3.12635 D18 -3.01391 -0.00000 0.00012 -0.00066 -0.00054 -3.01444 D19 0.13460 -0.00004 0.00005 -0.00105 -0.00100 0.13360 D20 -0.00418 -0.00000 -0.00055 0.00046 -0.00009 -0.00426 D21 3.13049 0.00000 -0.00168 0.00170 0.00002 3.13050 D22 0.00005 0.00000 0.00081 -0.00073 0.00008 0.00013 D23 -3.13717 0.00001 0.00032 -0.00039 -0.00007 -3.13724 D24 -0.00454 0.00002 0.00036 -0.00018 0.00018 -0.00436 D25 3.13184 0.00001 -0.00007 0.00021 0.00014 3.13198 D26 0.01771 -0.00001 -0.00023 0.00006 -0.00016 0.01755 D27 -3.13115 0.00002 -0.00014 0.00047 0.00033 -3.13083 D28 -0.00805 -0.00001 -0.00010 0.00008 -0.00002 -0.00807 D29 3.13886 0.00001 0.00035 -0.00032 0.00003 3.13888 D30 -0.92074 0.00005 0.00065 -0.00062 0.00003 -0.92070 D31 1.23229 0.00002 0.00081 -0.00099 -0.00018 1.23211 D32 -3.00098 0.00003 0.00060 -0.00064 -0.00004 -3.00102 D33 -2.98186 0.00002 -0.00014 0.00005 -0.00009 -2.98195 D34 -0.82883 -0.00001 0.00002 -0.00032 -0.00030 -0.82913 D35 1.22108 -0.00001 -0.00019 0.00003 -0.00016 1.22093 D36 1.17445 0.00002 0.00002 0.00002 0.00004 1.17449 D37 -2.95571 -0.00000 0.00018 -0.00035 -0.00017 -2.95588 D38 -0.90579 -0.00000 -0.00003 -0.00000 -0.00003 -0.90582 D39 1.28649 0.00004 0.00043 0.00150 0.00193 1.28842 D40 -0.79596 0.00002 -0.00012 0.00181 0.00169 -0.79426 D41 -2.90014 0.00004 0.00038 0.00138 0.00175 -2.89839 D42 -2.95112 0.00001 0.00106 0.00086 0.00192 -2.94920 D43 1.24962 -0.00001 0.00051 0.00117 0.00168 1.25130 D44 -0.85456 0.00001 0.00101 0.00073 0.00174 -0.85282 D45 -0.83545 0.00004 0.00085 0.00094 0.00180 -0.83365 D46 -2.91790 0.00001 0.00031 0.00125 0.00156 -2.91633 D47 1.26111 0.00004 0.00080 0.00082 0.00162 1.26273 D48 -3.03976 0.00001 0.00024 0.00146 0.00170 -3.03806 D49 0.10159 -0.00000 0.00018 0.00150 0.00168 0.10328 D50 1.18406 0.00004 0.00031 0.00145 0.00177 1.18582 D51 -1.95778 0.00003 0.00025 0.00149 0.00175 -1.95603 D52 -0.93732 0.00006 0.00051 0.00137 0.00188 -0.93544 D53 2.20403 0.00005 0.00045 0.00141 0.00187 2.20589 D54 1.12748 -0.00001 0.00016 -0.00012 0.00004 1.12752 D55 -0.97137 -0.00001 0.00028 -0.00034 -0.00006 -0.97143 D56 -3.06631 -0.00001 -0.00002 -0.00001 -0.00004 -3.06635 D57 -1.03950 0.00001 0.00018 0.00007 0.00025 -1.03926 D58 -3.13835 0.00000 0.00030 -0.00015 0.00015 -3.13821 D59 1.04989 0.00001 -0.00000 0.00018 0.00017 1.05006 D60 -3.11147 0.00000 0.00060 -0.00053 0.00007 -3.11140 D61 1.07286 -0.00000 0.00072 -0.00075 -0.00003 1.07283 D62 -1.02208 -0.00000 0.00042 -0.00042 -0.00000 -1.02208 D63 1.84946 -0.00001 -0.00379 0.00120 -0.00259 1.84688 D64 -1.28470 -0.00002 -0.00258 -0.00012 -0.00270 -1.28740 D65 -2.27236 0.00000 -0.00392 0.00114 -0.00278 -2.27513 D66 0.87666 0.00000 -0.00271 -0.00018 -0.00289 0.87377 D67 -0.18236 0.00001 -0.00416 0.00151 -0.00265 -0.18501 D68 2.96665 0.00000 -0.00295 0.00019 -0.00276 2.96389 D69 0.00480 0.00004 -0.00033 0.00067 0.00034 0.00513 D70 3.13851 0.00000 0.00004 0.00000 0.00004 3.13855 D71 -3.13657 0.00004 -0.00027 0.00063 0.00036 -3.13621 D72 -0.00285 0.00001 0.00010 -0.00004 0.00006 -0.00279 D73 -3.14028 -0.00001 0.00001 -0.00017 -0.00016 -3.14044 D74 0.00831 -0.00001 -0.00006 -0.00023 -0.00028 0.00802 D75 0.00108 -0.00002 -0.00005 -0.00013 -0.00017 0.00091 D76 -3.13351 -0.00001 -0.00011 -0.00019 -0.00030 -3.13381 D77 3.13627 -0.00003 0.00024 -0.00044 -0.00020 3.13606 D78 -0.00230 -0.00003 0.00030 -0.00047 -0.00017 -0.00247 D79 0.00244 0.00000 -0.00013 0.00021 0.00009 0.00253 D80 -3.13612 0.00001 -0.00006 0.00018 0.00012 -3.13600 D81 0.00094 0.00001 0.00003 0.00010 0.00013 0.00107 D82 -3.14095 0.00001 -0.00027 0.00028 0.00000 -3.14095 D83 3.13539 0.00001 0.00010 0.00017 0.00026 3.13565 D84 -0.00650 0.00001 -0.00020 0.00034 0.00013 -0.00637 D85 0.00408 -0.00000 -0.00069 0.00065 -0.00004 0.00404 D86 -3.13494 -0.00001 -0.00013 -0.00035 -0.00047 -3.13542 D87 3.14089 -0.00001 -0.00016 0.00029 0.00013 3.14102 D88 0.00188 -0.00001 0.00040 -0.00071 -0.00031 0.00157 D89 -3.03255 -0.00003 -0.00067 -0.00233 -0.00300 -3.03555 D90 0.10885 -0.00003 -0.00039 -0.00247 -0.00286 0.10599 D91 0.11399 -0.00003 -0.00122 -0.00195 -0.00317 0.11083 D92 -3.02779 -0.00003 -0.00095 -0.00209 -0.00303 -3.03082 D93 -3.14136 -0.00000 0.00017 -0.00017 -0.00001 -3.14136 D94 -0.00021 -0.00001 0.00010 -0.00024 -0.00013 -0.00034 D95 -0.00282 -0.00001 0.00010 -0.00014 -0.00004 -0.00285 D96 3.13833 -0.00002 0.00004 -0.00020 -0.00016 3.13817 D97 3.13974 -0.00000 -0.00012 0.00002 -0.00010 3.13964 D98 -0.00140 0.00001 -0.00006 0.00009 0.00003 -0.00138 D99 -0.00156 -0.00000 0.00017 -0.00015 0.00003 -0.00154 D100 3.14048 0.00001 0.00024 -0.00008 0.00015 3.14063 D101 -3.13788 0.00000 0.00015 -0.00017 -0.00002 -3.13789 D102 0.01210 -0.00001 0.00018 -0.00047 -0.00028 0.01182 D103 0.00390 -0.00000 -0.00012 -0.00003 -0.00015 0.00375 D104 -3.12931 -0.00001 -0.00009 -0.00033 -0.00042 -3.12972 D105 3.13892 -0.00000 -0.00019 0.00020 0.00002 3.13894 D106 -0.00082 0.00000 -0.00016 0.00020 0.00004 -0.00079 D107 -0.00285 0.00000 0.00008 0.00007 0.00015 -0.00270 D108 3.14059 0.00000 0.00010 0.00007 0.00017 3.14076 D109 -0.00244 0.00000 0.00010 -0.00003 0.00007 -0.00238 D110 -3.13977 -0.00000 0.00000 -0.00007 -0.00007 -3.13984 D111 3.13087 0.00001 0.00006 0.00027 0.00033 3.13120 D112 -0.00645 0.00000 -0.00004 0.00023 0.00019 -0.00626 D113 0.00036 -0.00000 -0.00001 -0.00005 -0.00006 0.00030 D114 -3.14019 -0.00000 0.00004 -0.00011 -0.00006 -3.14026 D115 3.14007 -0.00000 -0.00003 -0.00004 -0.00008 3.13999 D116 -0.00048 -0.00000 0.00002 -0.00010 -0.00008 -0.00056 D117 -0.00011 -0.00000 -0.00003 0.00005 0.00003 -0.00009 D118 -3.13973 -0.00000 -0.00011 0.00008 -0.00004 -3.13977 D119 3.13724 0.00000 0.00007 0.00009 0.00016 3.13740 D120 -0.00238 0.00000 -0.00002 0.00011 0.00010 -0.00228 D121 0.00115 0.00000 -0.00002 -0.00001 -0.00003 0.00112 D122 3.14077 0.00000 0.00007 -0.00004 0.00003 3.14080 D123 -3.14148 0.00000 -0.00007 0.00004 -0.00003 -3.14150 D124 -0.00186 0.00000 0.00002 0.00002 0.00004 -0.00182 Item Value Threshold Converged? Maximum Force 0.000147 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.024004 0.000006 NO RMS Displacement 0.004373 0.000004 NO Predicted change in Energy=-1.143141D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743543 -1.565419 2.607298 2 9 0 -3.557047 -0.942579 1.734811 3 9 0 -6.923124 -0.954811 -1.507472 4 8 0 -0.779731 0.310959 -1.213459 5 7 0 -2.182434 1.986709 0.805440 6 7 0 1.563340 -1.046080 0.241025 7 7 0 -1.973380 2.724957 -0.305504 8 7 0 -3.797080 3.456830 0.794061 9 7 0 8.652598 0.780886 -1.750500 10 6 0 -1.501544 -0.186413 -0.114518 11 6 0 -0.863834 -1.547762 0.277434 12 6 0 -1.375676 0.814160 1.053937 13 6 0 -2.966941 -0.397206 -0.486195 14 6 0 -0.772943 -2.477637 -0.929234 15 6 0 0.491589 -1.365235 0.893488 16 6 0 -3.928954 -0.767247 0.446306 17 6 0 -3.405014 -0.223860 -1.796080 18 6 0 2.655927 -0.935193 1.069047 19 6 0 -5.260426 -0.961065 0.138610 20 6 0 -4.732349 -0.408375 -2.158156 21 6 0 -3.278866 2.426255 1.436570 22 6 0 2.396434 -1.179719 2.390286 23 6 0 -5.636968 -0.773944 -1.179337 24 6 0 3.951778 -0.573046 0.485641 25 6 0 -2.966686 3.593892 -0.263813 26 6 0 5.125217 -0.565135 1.246848 27 6 0 4.021378 -0.225676 -0.867269 28 6 0 6.334701 -0.216571 0.678259 29 6 0 5.226386 0.123596 -1.446963 30 6 0 6.391799 0.130687 -0.675564 31 6 0 7.639579 0.489366 -1.267900 32 1 0 -1.519496 -1.986559 1.030434 33 1 0 -0.332229 1.113036 1.137133 34 1 0 -1.701102 0.381655 1.995003 35 1 0 -0.095792 -2.056031 -1.667534 36 1 0 -1.753157 -2.611969 -1.383648 37 1 0 -0.395476 -3.451828 -0.623857 38 1 0 -1.015759 1.249051 -1.304747 39 1 0 -2.675478 0.056492 -2.540947 40 1 0 -5.972754 -1.243448 0.898075 41 1 0 -5.065496 -0.272882 -3.176067 42 1 0 -3.648133 1.976717 2.343118 43 1 0 3.070848 -1.152975 3.228621 44 1 0 -3.087543 4.350463 -1.020743 45 1 0 5.098532 -0.840426 2.291659 46 1 0 3.114248 -0.233335 -1.452830 47 1 0 7.236853 -0.214462 1.272501 48 1 0 5.272261 0.391993 -2.492488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432183 0.000000 3 F 8.722498 4.673652 0.000000 4 O 4.520989 4.239946 6.279323 0.000000 5 N 4.942230 3.366603 6.039557 2.975174 0.000000 6 N 2.557544 5.334837 8.665198 3.073607 4.852545 7 N 5.854350 4.485723 6.283740 2.841930 1.350152 8 N 7.009142 4.505266 5.876375 4.799066 2.183682 9 N 9.329989 12.813787 15.674017 9.459284 11.197533 10 C 3.788187 2.866513 5.650158 1.405725 2.456092 11 C 2.830590 3.121473 6.344484 2.384257 3.809197 12 C 3.544914 2.882377 6.361152 2.397801 1.444811 13 C 4.970122 2.361890 4.123750 2.411286 2.822556 14 C 3.954609 4.147864 6.362239 2.803052 4.992609 15 C 1.743760 4.156671 7.804552 2.977432 4.288785 16 C 5.209529 1.352516 3.580152 3.719537 3.280790 17 C 6.196777 3.606502 3.604814 2.741823 3.626185 18 C 2.533893 6.248548 9.919529 4.308883 5.658333 19 C 6.519763 2.334459 2.339699 4.850027 4.313707 20 C 7.350761 4.101450 2.349783 4.127116 4.584909 21 C 5.786522 3.393431 5.777509 4.212221 1.339287 22 C 1.711112 5.994149 10.104319 5.029623 5.788266 23 C 7.461633 3.584238 1.339620 4.977041 4.847097 24 C 3.972279 7.620987 11.062628 5.104467 6.654560 25 C 6.973347 4.992253 6.155550 4.057370 2.083600 26 C 4.695791 8.704153 12.365300 6.456706 7.752967 27 C 4.961021 8.044706 10.987430 4.843394 6.795578 28 C 6.066434 9.974471 13.457056 7.380516 8.798420 29 C 6.275801 9.402612 12.197427 6.013574 7.964617 30 C 6.749574 10.292781 13.384975 7.193932 8.896946 31 C 8.172797 11.680376 14.636099 8.421376 10.149518 32 H 2.790198 2.395341 6.058438 3.295588 4.034472 33 H 3.239258 3.870688 7.396610 2.523662 2.072820 34 H 3.184696 2.294740 6.428297 3.338885 2.054979 35 H 4.383990 4.979559 6.917425 2.505314 5.178167 36 H 4.822492 3.970601 5.430476 3.085454 5.111186 37 H 3.911044 4.674952 7.044577 3.828035 5.900321 38 H 5.130349 4.527726 6.308334 0.971628 2.521539 39 H 6.389423 4.478550 4.487015 2.328269 3.894500 40 H 6.937850 2.574158 2.602532 5.817409 4.980866 41 H 8.298367 5.180794 2.588439 4.749788 5.410194 42 H 5.648304 2.983392 5.843498 4.863303 2.124342 43 H 2.443870 6.797407 11.061163 6.058229 6.582279 44 H 7.927014 5.985800 6.564641 4.656257 3.121137 45 H 4.426191 8.674075 12.608200 6.940138 7.950724 46 H 4.886648 7.427669 10.063417 3.939115 6.171160 47 H 6.765341 10.828304 14.449267 8.409618 9.684331 48 H 7.095672 9.879667 12.309004 6.186202 8.306138 6 7 8 9 10 6 N 0.000000 7 N 5.198827 0.000000 8 N 7.022546 2.251792 0.000000 9 N 7.586932 10.898569 12.985759 0.000000 10 C 3.202961 2.955533 4.400934 10.330474 0.000000 11 C 2.478747 4.452756 5.823811 10.004878 1.553568 12 C 3.571994 2.420016 3.593666 10.413081 1.543463 13 C 4.633933 3.281420 4.145092 11.747342 1.526422 14 C 2.979443 5.375600 6.879902 10.006661 2.538569 15 C 1.294689 4.923751 6.454059 8.842996 2.525525 16 C 5.503198 4.072466 4.240419 12.865384 2.558165 17 C 5.432346 3.600960 4.517746 12.099487 2.540128 18 C 1.375377 6.059420 7.810684 6.845059 4.387034 19 C 6.825065 4.958696 4.699872 14.148334 3.846213 20 C 6.767454 4.567494 4.952790 13.443858 3.829337 21 C 6.077285 2.197348 1.320397 12.458911 3.520054 22 C 2.308945 6.450507 7.899691 7.754332 4.738664 23 C 7.344109 5.140795 5.017862 14.385250 4.310541 24 C 2.447086 6.827169 8.739555 5.378770 5.499855 25 C 6.504256 1.320396 1.351827 12.047033 4.057047 26 C 3.732285 7.976501 9.797377 4.820610 6.775744 27 C 2.818391 6.705142 8.800520 4.820940 5.574123 28 C 4.862627 8.868178 10.777768 3.502347 7.876303 29 C 4.199446 7.739938 9.877023 3.501869 6.865608 30 C 5.053605 8.766036 10.818331 2.586399 7.919608 31 C 6.446327 9.916302 11.993945 1.159350 9.238350 32 H 3.318365 4.918244 5.905400 10.902469 2.133487 33 H 3.009647 2.715302 4.197173 9.443297 2.150000 34 H 3.971328 3.295077 3.910510 11.017589 2.193765 35 H 2.723108 5.313972 7.081710 9.197244 2.807751 36 H 4.011325 5.449190 6.763901 10.951062 2.749058 37 H 3.220653 6.383087 7.830132 10.052504 3.485076 38 H 3.782696 2.023319 4.124928 9.689943 1.926964 39 H 5.188700 3.551176 4.893115 11.378702 2.706414 40 H 7.567258 5.761236 5.180443 15.000460 4.704719 41 H 7.497721 5.175747 5.592991 13.832164 4.699182 42 H 6.380874 3.221779 2.147672 13.019051 3.914965 43 H 3.348095 7.278230 8.622402 7.725761 5.746094 44 H 7.235015 2.096472 2.143720 12.292491 4.890795 45 H 4.092063 8.334816 9.992053 5.621306 7.055384 46 H 2.436188 5.995982 8.150601 5.638312 4.806124 47 H 5.826172 9.795850 11.638512 3.483329 8.847836 48 H 4.826618 7.919907 10.121639 3.482594 7.202342 11 12 13 14 15 11 C 0.000000 12 C 2.538428 0.000000 13 C 2.515943 2.524191 0.000000 14 C 1.526098 3.890011 3.055831 0.000000 15 C 1.500003 2.874402 3.847341 2.481692 0.000000 16 C 3.167441 3.064195 1.389949 3.844210 4.483164 17 C 3.536916 3.649424 1.392033 3.571937 4.870321 18 C 3.659318 4.394803 5.858742 4.257865 2.213621 19 C 4.437737 4.368126 2.443029 4.855696 5.815399 20 C 4.711232 4.804101 2.431510 4.633464 6.125164 21 C 4.792576 2.523368 3.430198 5.993733 5.374631 22 C 3.902428 4.471039 6.136143 4.769565 2.429661 23 C 5.050128 5.066379 2.784138 5.159832 6.496571 24 C 4.917676 5.534354 6.988852 5.286996 3.573068 25 C 5.581357 3.463335 3.997289 6.489897 6.155644 26 C 6.146059 6.648404 8.277358 6.571246 4.715457 27 C 5.188791 5.822412 7.000803 5.297233 4.105883 28 C 7.331551 7.788033 9.375987 7.629879 5.958835 29 C 6.546584 7.093561 8.265889 6.559452 5.487498 30 C 7.507969 7.986988 9.375529 7.628972 6.285872 31 C 8.879526 9.315109 10.672177 8.926832 7.694473 32 H 1.090616 2.804508 2.630837 2.153787 2.109327 33 H 2.846320 1.088592 3.443507 4.166178 2.622950 34 H 2.715458 1.085618 2.892286 4.193828 3.012117 35 H 2.152005 4.157223 3.520051 1.086910 2.716808 36 H 2.163938 4.221691 2.680273 1.088741 3.431993 37 H 2.158044 4.687691 3.995260 1.088478 2.728203 38 H 3.216915 2.425297 2.680915 3.753422 3.733474 39 H 3.714694 3.897016 2.124334 3.555147 4.883335 40 H 5.155469 5.038965 3.415734 5.648036 6.465491 41 H 5.586229 5.717462 3.413913 5.323084 6.973930 42 H 4.943817 2.859648 3.755602 6.230271 5.514288 43 H 4.934277 5.326392 7.129232 5.815257 3.485754 44 H 6.435775 4.442997 4.779189 7.210319 7.010254 45 H 6.333028 6.795954 8.541942 6.894116 4.842957 46 H 4.532844 5.247909 6.159716 4.518994 3.696586 47 H 8.269763 8.676491 10.355859 8.609670 6.853212 48 H 7.006196 7.546551 8.516602 6.871902 6.116168 16 17 18 19 20 16 C 0.000000 17 C 2.366026 0.000000 18 C 6.616394 6.741658 0.000000 19 C 1.380239 2.780117 7.970886 0.000000 20 C 2.749083 1.388151 8.079542 2.420633 0.000000 21 C 3.406126 4.181991 6.830532 4.133427 4.803103 22 C 6.630212 7.217764 1.368503 7.984069 8.491338 23 C 2.357981 2.380039 8.593797 1.383395 1.382051 24 C 7.883222 7.710420 1.466541 9.226900 9.079143 25 C 4.522141 4.137052 7.341860 5.115742 4.766995 26 C 9.091739 9.063151 2.503187 10.452106 10.430255 27 C 8.076296 7.484249 2.473296 9.365067 8.850282 28 C 10.281034 10.049102 3.768622 11.631529 11.426357 29 C 9.391396 8.645443 3.749480 10.661321 9.998260 30 C 10.420307 9.867056 4.258697 11.731545 11.235449 31 C 11.762166 11.080194 5.685726 13.057265 12.436362 32 H 2.762864 3.827724 4.305929 3.980144 4.793766 33 H 4.116933 4.453430 3.623390 5.439308 5.703918 34 H 2.946483 4.200271 4.644909 4.232952 5.202051 35 H 4.563158 3.784749 4.039444 5.579834 4.945011 36 H 3.389074 2.932882 5.316701 4.164576 3.785666 37 H 4.564832 4.566312 4.302376 5.518424 5.515900 38 H 3.952006 2.849459 4.887443 4.998509 4.157934 39 H 3.342668 1.079651 6.514551 3.859715 2.143210 40 H 2.146621 3.858927 8.635878 1.078860 3.402425 41 H 3.828539 2.159622 8.836290 3.390970 1.079578 42 H 3.347550 4.694103 7.060004 4.011223 5.208229 43 H 7.542366 8.249101 2.209830 8.887920 9.511134 44 H 5.389912 4.650415 8.080398 5.854728 5.161941 45 H 9.214455 9.455161 2.733145 10.581030 10.799710 46 H 7.314265 6.528299 2.657541 8.555551 7.880179 47 H 11.209969 11.075451 4.641737 12.570804 12.452662 48 H 9.728448 8.726933 4.614234 10.940336 10.042141 21 22 23 24 25 21 C 0.000000 22 C 6.791292 0.000000 23 C 4.758665 8.800137 0.000000 24 C 7.885574 2.532749 9.734299 0.000000 25 C 2.086176 7.654714 5.200633 8.111116 0.000000 26 C 8.922612 3.021824 11.034247 1.398734 9.222716 27 C 8.101479 3.763284 9.678927 1.398527 7.986632 28 C 9.999011 4.400981 12.127745 2.417126 10.095689 29 C 9.271263 4.942847 10.903654 2.417622 8.976037 30 C 10.161323 5.203800 12.073251 2.792372 9.987220 31 C 11.413945 6.607477 13.336811 4.219420 11.096808 32 H 4.767941 4.223114 4.827743 5.677117 5.908542 33 H 3.239888 3.777925 6.088267 4.649734 3.880420 34 H 2.642268 4.402718 5.186800 5.928294 4.125824 35 H 6.313343 4.842004 5.708478 4.818529 6.491078 36 H 5.972028 5.789043 4.301636 6.340168 6.421790 37 H 6.863757 4.694922 5.912095 5.330759 7.508857 38 H 3.744633 5.585271 5.046169 5.585871 3.223033 39 H 4.669100 7.181195 3.363633 7.312802 4.217030 40 H 4.584074 8.501415 2.156114 9.955696 5.812597 41 H 5.635052 9.353450 2.136486 9.737014 5.276189 42 H 1.077159 6.819245 4.891757 8.228619 3.142564 43 H 7.506078 1.076270 9.767284 2.938757 8.436922 44 H 3.126910 8.502472 5.725754 8.721363 1.077009 45 H 9.032341 2.725103 11.282872 2.155977 9.552035 46 H 7.502930 4.022491 8.772164 2.138815 7.282801 47 H 10.843461 5.060714 13.117157 3.396976 10.998911 48 H 9.627953 5.880658 11.049664 3.397680 9.115888 26 27 28 29 30 26 C 0.000000 27 C 2.408980 0.000000 28 C 1.381174 2.782122 0.000000 29 C 2.782301 1.382057 2.420876 0.000000 30 C 2.405009 2.404712 1.398816 1.397602 0.000000 31 C 3.709171 3.709875 2.447160 2.447315 1.427049 32 H 6.798491 6.115821 8.058864 7.489805 8.365509 33 H 5.710692 4.976311 6.813690 6.209247 7.033024 34 H 6.932155 6.427147 8.164914 7.739756 8.525840 35 H 6.162412 4.576211 7.087848 5.755433 6.917699 36 H 7.643367 6.269473 8.683481 7.496756 8.623447 37 H 6.504658 5.475026 7.580084 6.713158 7.674906 38 H 6.893003 5.266778 7.753040 6.344387 7.517880 39 H 8.693943 6.908595 9.571895 7.977516 9.257465 40 H 11.124149 10.199753 12.352176 11.523400 12.539807 41 H 11.112975 9.375716 12.034263 10.443651 11.733925 42 H 9.199700 8.601076 10.355638 9.826285 10.645210 43 H 2.914346 4.305776 4.246638 5.304438 5.283859 44 H 9.836386 8.455847 10.607690 9.336460 10.381887 45 H 1.080800 3.393672 2.126116 3.863027 3.379351 46 H 3.382653 1.079733 3.861753 2.142092 3.388065 47 H 2.140710 3.862386 1.080280 3.398785 2.151326 48 H 3.862687 2.141859 3.398936 1.080400 2.150083 31 32 33 34 35 31 C 0.000000 32 H 9.762234 0.000000 33 H 8.350022 3.320916 0.000000 34 H 9.894770 2.563555 1.773323 0.000000 35 H 8.153203 3.051358 4.238519 4.683322 0.000000 36 H 9.892177 2.504701 4.716889 4.514397 1.771021 37 H 8.972732 2.479337 4.893166 4.822726 1.768424 38 H 8.688691 4.021940 2.539388 3.480004 3.449858 39 H 10.402328 4.273770 4.487246 4.650805 3.446793 40 H 13.892074 4.516773 6.117654 4.700131 6.463847 41 H 12.870162 5.762418 6.551968 6.203832 5.491198 42 H 11.944209 4.686342 3.632570 2.540933 6.705782 43 H 6.617348 5.157339 4.592392 5.162209 5.900462 44 H 11.403522 6.842802 4.767506 5.173817 7.100146 45 H 4.571185 6.833931 5.885755 6.914948 6.643335 46 H 4.586405 5.541839 4.516506 5.954273 3.697658 47 H 2.666684 8.937145 7.685804 8.986901 8.111896 48 H 2.667075 8.012269 6.715978 8.292495 5.957295 36 37 38 39 40 36 H 0.000000 37 H 1.768034 0.000000 38 H 3.931597 4.790264 0.000000 39 H 3.051343 4.602386 2.388526 0.000000 40 H 4.988398 6.188639 5.969655 4.938496 0.000000 41 H 4.433473 6.199078 4.713650 2.494805 4.285294 42 H 6.207718 6.989408 4.556952 5.337360 4.226284 43 H 6.831743 5.669366 6.559079 8.232314 9.339506 44 H 7.098432 8.263201 3.740548 4.573730 6.580132 45 H 7.974452 6.745649 7.394904 9.197488 11.165925 46 H 5.417963 4.833639 4.390485 5.898214 9.440376 47 H 9.675921 8.504655 8.768676 10.624034 13.254913 48 H 7.720739 7.098591 6.456351 7.954965 11.858371 41 42 43 44 45 41 H 0.000000 42 H 6.126256 0.000000 43 H 10.392049 7.464838 0.000000 44 H 5.471109 4.155055 9.288202 0.000000 45 H 11.555328 9.189293 2.255457 10.243494 0.000000 46 H 8.359386 8.063706 4.771122 7.723996 4.281021 47 H 13.082086 11.154838 4.697106 11.519143 2.450088 48 H 10.381646 10.269755 6.321727 9.365994 4.943390 46 47 48 46 H 0.000000 47 H 4.942029 0.000000 48 H 2.475670 4.289819 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897844 0.0621931 0.0603872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.3035137887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2636849143 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000273 0.000198 0.000031 Rot= 1.000000 0.000024 -0.000011 0.000041 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2219. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1456 484. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2219. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2780 2556. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595448 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 0.000063049 -0.000011904 0.000109537 2 9 -0.000013605 0.000001704 0.000043231 3 9 0.000017978 0.000001019 -0.000001277 4 8 -0.000025317 0.000002610 0.000007737 5 7 0.000015701 -0.000066260 -0.000018828 6 7 -0.000075278 0.000017843 -0.000043826 7 7 0.000014557 -0.000021624 0.000093334 8 7 -0.000070289 0.000049433 0.000025660 9 7 0.000097107 0.000011236 0.000019949 10 6 0.000001748 0.000077050 0.000007551 11 6 -0.000009306 -0.000085304 -0.000016844 12 6 -0.000012667 -0.000009524 0.000019909 13 6 0.000012214 -0.000032685 0.000127493 14 6 0.000001746 0.000011660 0.000030356 15 6 -0.000005368 0.000014095 -0.000096198 16 6 0.000017901 0.000000079 -0.000117077 17 6 -0.000068614 -0.000016211 -0.000093290 18 6 0.000068742 -0.000004512 0.000034492 19 6 -0.000001732 -0.000004621 0.000005965 20 6 0.000080781 0.000032928 -0.000010355 21 6 -0.000002750 0.000077033 0.000020943 22 6 -0.000043205 -0.000006375 -0.000053095 23 6 -0.000050583 -0.000023047 0.000045716 24 6 -0.000041998 0.000006156 0.000011484 25 6 0.000022341 -0.000001531 -0.000060511 26 6 -0.000021494 -0.000007156 0.000051895 27 6 0.000017563 -0.000025299 0.000007274 28 6 0.000064673 0.000008748 0.000000259 29 6 -0.000012736 0.000025521 -0.000076688 30 6 0.000044094 -0.000010520 0.000073387 31 6 -0.000162820 0.000003014 -0.000058296 32 1 -0.000014270 0.000037271 -0.000024032 33 1 -0.000016891 -0.000000917 -0.000002069 34 1 0.000053666 0.000008429 -0.000000184 35 1 0.000015132 0.000001844 -0.000026535 36 1 0.000020407 -0.000000751 0.000006745 37 1 0.000008266 0.000004014 -0.000006174 38 1 -0.000014409 -0.000030270 -0.000012815 39 1 0.000002875 0.000016881 0.000003314 40 1 -0.000002055 -0.000002680 0.000004459 41 1 0.000004859 -0.000002939 -0.000006155 42 1 0.000029605 -0.000047087 -0.000025880 43 1 -0.000006709 -0.000024503 0.000006002 44 1 -0.000005432 0.000000577 0.000012696 45 1 0.000006367 0.000017571 -0.000023234 46 1 0.000018323 0.000012517 -0.000007034 47 1 -0.000014735 -0.000001898 0.000001698 48 1 -0.000007431 -0.000001615 0.000009309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162820 RMS 0.000040240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134463 RMS 0.000024015 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= -9.25D-07 DEPred=-1.14D-06 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.2781D-01 3.5220D-02 Trust test= 8.09D-01 RLast= 1.17D-02 DXMaxT set to 4.92D-01 ITU= 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00107 0.00384 0.00470 0.00569 0.00782 Eigenvalues --- 0.01024 0.01110 0.01314 0.01541 0.01719 Eigenvalues --- 0.01738 0.01750 0.01780 0.01841 0.02023 Eigenvalues --- 0.02113 0.02120 0.02182 0.02186 0.02191 Eigenvalues --- 0.02222 0.02225 0.02227 0.02237 0.02256 Eigenvalues --- 0.02260 0.02284 0.02289 0.02313 0.02318 Eigenvalues --- 0.02330 0.02356 0.02439 0.02523 0.02566 Eigenvalues --- 0.02591 0.02837 0.03963 0.04848 0.05099 Eigenvalues --- 0.05510 0.05672 0.05742 0.05784 0.05936 Eigenvalues --- 0.06539 0.07489 0.08051 0.09257 0.12602 Eigenvalues --- 0.15454 0.15833 0.15973 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16011 0.16075 0.16281 0.16823 Eigenvalues --- 0.17686 0.18605 0.19211 0.22021 0.22366 Eigenvalues --- 0.22447 0.22790 0.23230 0.23641 0.23962 Eigenvalues --- 0.24327 0.24463 0.24807 0.24890 0.24976 Eigenvalues --- 0.24997 0.25000 0.25262 0.25672 0.25915 Eigenvalues --- 0.27476 0.27993 0.28996 0.29612 0.29973 Eigenvalues --- 0.30754 0.32455 0.32954 0.33796 0.34892 Eigenvalues --- 0.34967 0.34974 0.35054 0.35269 0.35427 Eigenvalues --- 0.35840 0.35934 0.35952 0.35981 0.36036 Eigenvalues --- 0.36090 0.36148 0.36299 0.36368 0.36481 Eigenvalues --- 0.36532 0.40391 0.41300 0.42129 0.42906 Eigenvalues --- 0.43459 0.44158 0.45731 0.46152 0.46528 Eigenvalues --- 0.47301 0.47608 0.47952 0.48055 0.48209 Eigenvalues --- 0.48464 0.48845 0.49450 0.49652 0.52784 Eigenvalues --- 0.53376 0.53595 0.55556 0.57112 0.60442 Eigenvalues --- 0.62923 0.65789 1.28583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.95588722D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12708 0.16159 -0.23153 -0.13913 -0.08875 RFO-DIIS coefs: -0.03106 0.19639 -0.01233 0.01774 Iteration 1 RMS(Cart)= 0.00302428 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00009 0.00044 0.00005 0.00049 3.29572 R2 3.23353 -0.00005 0.00013 -0.00015 -0.00003 3.23351 R3 2.55588 0.00004 0.00015 0.00000 0.00015 2.55604 R4 2.53152 -0.00002 -0.00028 0.00007 -0.00021 2.53131 R5 2.65644 -0.00002 -0.00009 -0.00009 -0.00018 2.65626 R6 1.83611 -0.00003 -0.00006 -0.00001 -0.00007 1.83604 R7 2.55142 -0.00006 0.00002 -0.00013 -0.00011 2.55131 R8 2.73030 -0.00001 -0.00041 0.00017 -0.00024 2.73006 R9 2.53089 0.00002 0.00016 -0.00002 0.00014 2.53102 R10 2.44661 -0.00001 -0.00019 0.00006 -0.00013 2.44648 R11 2.59909 0.00006 0.00011 0.00003 0.00014 2.59923 R12 2.49519 0.00002 -0.00003 0.00005 0.00002 2.49521 R13 2.49519 0.00005 -0.00015 0.00008 -0.00007 2.49512 R14 2.55458 0.00005 0.00010 0.00001 0.00010 2.55469 R15 2.19085 0.00008 0.00001 0.00003 0.00004 2.19090 R16 2.93582 0.00002 0.00039 -0.00009 0.00030 2.93612 R17 2.91672 0.00003 -0.00025 0.00025 -0.00000 2.91672 R18 2.88452 0.00000 0.00021 -0.00005 0.00016 2.88468 R19 2.88391 -0.00002 0.00019 -0.00017 0.00003 2.88393 R20 2.83459 -0.00002 0.00007 -0.00008 -0.00001 2.83458 R21 2.06097 -0.00002 0.00010 -0.00010 0.00001 2.06097 R22 2.05714 -0.00002 0.00002 -0.00004 -0.00002 2.05712 R23 2.05152 -0.00002 -0.00009 -0.00004 -0.00013 2.05139 R24 2.62662 -0.00003 -0.00019 0.00010 -0.00010 2.62653 R25 2.63056 0.00007 0.00026 -0.00002 0.00024 2.63080 R26 2.05396 0.00003 0.00001 0.00005 0.00005 2.05401 R27 2.05742 -0.00002 -0.00010 0.00001 -0.00009 2.05733 R28 2.05693 -0.00000 -0.00004 0.00001 -0.00002 2.05690 R29 2.60827 0.00000 -0.00009 0.00003 -0.00006 2.60822 R30 2.62323 -0.00006 -0.00010 -0.00005 -0.00015 2.62307 R31 2.04024 0.00000 -0.00004 0.00004 -0.00000 2.04024 R32 2.58610 -0.00002 -0.00009 0.00001 -0.00007 2.58602 R33 2.77136 -0.00002 0.00010 -0.00007 0.00003 2.77139 R34 2.61424 -0.00001 0.00015 -0.00008 0.00007 2.61430 R35 2.03875 0.00001 0.00004 -0.00001 0.00003 2.03878 R36 2.61170 0.00005 0.00011 0.00001 0.00013 2.61182 R37 2.04011 0.00000 0.00006 -0.00002 0.00004 2.04015 R38 2.03554 -0.00002 -0.00000 -0.00004 -0.00004 2.03550 R39 2.03386 0.00000 0.00005 -0.00003 0.00003 2.03388 R40 2.64322 0.00002 0.00001 0.00003 0.00004 2.64326 R41 2.64283 0.00002 0.00030 -0.00012 0.00018 2.64301 R42 2.03525 -0.00000 0.00000 -0.00002 -0.00002 2.03524 R43 2.61004 0.00003 -0.00009 0.00008 -0.00001 2.61003 R44 2.04242 -0.00003 0.00000 -0.00005 -0.00005 2.04237 R45 2.61171 -0.00001 -0.00017 0.00007 -0.00010 2.61161 R46 2.04040 -0.00001 -0.00009 0.00002 -0.00007 2.04033 R47 2.64338 0.00001 0.00018 -0.00008 0.00009 2.64347 R48 2.04143 -0.00001 0.00003 -0.00003 -0.00000 2.04143 R49 2.64108 0.00003 0.00004 0.00002 0.00006 2.64115 R50 2.04166 -0.00001 0.00006 -0.00005 0.00001 2.04167 R51 2.69673 -0.00004 -0.00012 -0.00001 -0.00013 2.69660 A1 1.55985 -0.00002 -0.00003 -0.00009 -0.00012 1.55973 A2 1.86536 0.00000 -0.00008 -0.00005 -0.00013 1.86523 A3 2.09303 -0.00004 -0.00021 0.00008 -0.00013 2.09290 A4 1.91247 -0.00002 0.00012 -0.00014 -0.00001 1.91245 A5 2.26846 0.00006 0.00012 0.00015 0.00026 2.26872 A6 1.95420 -0.00003 0.00020 -0.00015 0.00005 1.95425 A7 1.78992 0.00004 0.00002 0.00001 0.00003 1.78995 A8 1.79142 -0.00005 0.00029 -0.00033 -0.00004 1.79138 A9 1.87182 0.00001 0.00071 -0.00066 0.00005 1.87187 A10 1.89714 0.00001 0.00017 -0.00005 0.00011 1.89725 A11 1.92993 -0.00003 0.00038 -0.00061 -0.00023 1.92970 A12 1.92153 -0.00003 -0.00081 0.00054 -0.00026 1.92127 A13 1.91186 -0.00002 -0.00039 0.00012 -0.00027 1.91159 A14 1.93066 0.00006 -0.00004 0.00062 0.00059 1.93125 A15 1.93787 0.00004 0.00036 -0.00019 0.00017 1.93805 A16 1.94755 -0.00001 -0.00019 0.00004 -0.00016 1.94739 A17 1.85456 -0.00003 -0.00041 0.00013 -0.00028 1.85428 A18 1.92310 -0.00003 0.00004 -0.00023 -0.00019 1.92291 A19 1.91407 0.00001 0.00014 0.00011 0.00025 1.91432 A20 1.88455 0.00002 0.00005 0.00018 0.00022 1.88478 A21 1.92876 0.00004 -0.00026 0.00039 0.00013 1.92888 A22 1.90239 -0.00003 0.00009 -0.00030 -0.00022 1.90218 A23 1.88077 0.00001 0.00025 0.00011 0.00036 1.88113 A24 1.89021 -0.00001 0.00015 -0.00019 -0.00004 1.89017 A25 1.95360 -0.00000 -0.00022 0.00021 -0.00002 1.95359 A26 1.90759 -0.00001 0.00000 -0.00022 -0.00022 1.90736 A27 2.13869 0.00008 -0.00002 0.00048 0.00046 2.13915 A28 2.11069 -0.00006 0.00008 -0.00043 -0.00035 2.11035 A29 2.03380 -0.00002 -0.00006 -0.00006 -0.00012 2.03368 A30 1.91542 0.00002 -0.00009 0.00010 0.00001 1.91543 A31 1.93005 0.00000 0.00011 -0.00008 0.00004 1.93008 A32 1.92214 -0.00000 -0.00006 0.00000 -0.00005 1.92209 A33 1.90208 -0.00001 0.00010 -0.00003 0.00007 1.90214 A34 1.89831 -0.00001 -0.00002 -0.00003 -0.00004 1.89826 A35 1.89535 0.00000 -0.00005 0.00003 -0.00001 1.89534 A36 1.98667 0.00001 -0.00016 0.00012 -0.00004 1.98663 A37 2.11793 0.00000 0.00024 -0.00007 0.00017 2.11810 A38 2.17857 -0.00001 -0.00008 -0.00005 -0.00013 2.17844 A39 2.07526 0.00002 -0.00011 0.00023 0.00011 2.07537 A40 2.04815 -0.00004 0.00005 -0.00024 -0.00019 2.04796 A41 2.15975 0.00002 0.00006 0.00001 0.00008 2.15982 A42 2.12916 0.00000 0.00002 0.00004 0.00006 2.12923 A43 2.05883 -0.00001 -0.00027 0.00003 -0.00024 2.05859 A44 2.09517 0.00000 0.00025 -0.00008 0.00018 2.09535 A45 2.00006 -0.00000 -0.00005 -0.00000 -0.00005 2.00001 A46 2.07413 0.00004 0.00005 0.00010 0.00014 2.07427 A47 2.20899 -0.00003 -0.00000 -0.00009 -0.00009 2.20889 A48 2.04425 -0.00000 0.00009 -0.00002 0.00007 2.04432 A49 2.11385 -0.00000 0.00001 -0.00001 0.00000 2.11385 A50 2.12508 0.00000 -0.00010 0.00003 -0.00007 2.12501 A51 2.06724 0.00000 0.00004 -0.00001 0.00003 2.06727 A52 2.12272 -0.00001 0.00009 -0.00005 0.00003 2.12275 A53 2.09323 0.00000 -0.00013 0.00006 -0.00007 2.09316 A54 1.92639 0.00003 -0.00026 0.00030 0.00003 1.92643 A55 2.14158 -0.00007 -0.00016 -0.00026 -0.00042 2.14115 A56 2.21519 0.00003 0.00043 -0.00003 0.00039 2.21559 A57 1.92398 0.00004 0.00004 0.00012 0.00016 1.92414 A58 2.10844 -0.00004 0.00007 -0.00016 -0.00009 2.10835 A59 2.25076 -0.00000 -0.00011 0.00005 -0.00007 2.25070 A60 2.06737 0.00001 0.00008 -0.00000 0.00008 2.06745 A61 2.08364 -0.00000 0.00007 -0.00003 0.00005 2.08369 A62 2.13217 -0.00001 -0.00016 0.00003 -0.00012 2.13204 A63 2.12491 -0.00002 -0.00013 -0.00000 -0.00013 2.12478 A64 2.08305 0.00002 0.00001 0.00007 0.00008 2.08313 A65 2.07522 -0.00000 0.00011 -0.00006 0.00005 2.07527 A66 2.00434 -0.00001 -0.00018 0.00019 0.00000 2.00435 A67 2.12294 0.00001 0.00003 -0.00003 -0.00001 2.12294 A68 2.15589 -0.00000 0.00016 -0.00016 0.00000 2.15589 A69 2.10835 -0.00000 -0.00009 0.00006 -0.00003 2.10832 A70 2.09895 0.00001 0.00006 -0.00000 0.00005 2.09900 A71 2.07586 -0.00001 0.00003 -0.00005 -0.00002 2.07584 A72 2.10822 0.00002 -0.00006 0.00005 -0.00000 2.10822 A73 2.07266 0.00001 0.00002 0.00002 0.00004 2.07270 A74 2.10231 -0.00003 0.00003 -0.00008 -0.00004 2.10226 A75 2.09073 -0.00002 -0.00003 -0.00003 -0.00006 2.09067 A76 2.10057 -0.00000 -0.00003 0.00001 -0.00002 2.10056 A77 2.09187 0.00002 0.00006 0.00002 0.00008 2.09195 A78 2.09072 -0.00002 -0.00006 -0.00002 -0.00008 2.09064 A79 2.10100 0.00000 0.00002 -0.00001 0.00001 2.10101 A80 2.09147 0.00002 0.00005 0.00002 0.00007 2.09153 A81 2.09312 0.00003 0.00012 0.00000 0.00012 2.09324 A82 2.09418 0.00001 -0.00011 0.00001 -0.00010 2.09408 A83 2.09588 -0.00003 -0.00001 -0.00001 -0.00002 2.09586 A84 3.14293 -0.00013 0.00045 -0.00179 -0.00134 3.14158 A85 3.14170 0.00001 -0.00010 0.00039 0.00029 3.14199 D1 0.00556 -0.00000 0.00034 -0.00035 -0.00001 0.00555 D2 -3.12947 -0.00000 -0.00015 0.00001 -0.00014 -3.12961 D3 -0.00516 0.00000 -0.00029 0.00034 0.00005 -0.00511 D4 3.13449 0.00001 0.00011 0.00028 0.00040 3.13489 D5 -2.88238 -0.00002 0.00020 -0.00080 -0.00060 -2.88298 D6 -0.80535 -0.00004 -0.00027 -0.00055 -0.00082 -0.80617 D7 1.31717 0.00001 0.00003 -0.00019 -0.00017 1.31700 D8 3.02536 0.00001 0.00081 -0.00042 0.00039 3.02575 D9 0.01526 -0.00001 0.00056 -0.00102 -0.00046 0.01480 D10 -1.01169 -0.00001 -0.00129 -0.00028 -0.00157 -1.01326 D11 1.06361 -0.00001 -0.00121 -0.00047 -0.00168 1.06193 D12 3.13195 -0.00003 -0.00102 -0.00085 -0.00187 3.13009 D13 1.96799 0.00001 -0.00099 0.00043 -0.00056 1.96744 D14 -2.23989 0.00000 -0.00090 0.00024 -0.00067 -2.24056 D15 -0.17155 -0.00002 -0.00071 -0.00014 -0.00085 -0.17240 D16 -0.02169 0.00001 -0.00062 0.00105 0.00043 -0.02126 D17 3.12635 -0.00001 -0.00064 0.00015 -0.00049 3.12587 D18 -3.01444 -0.00000 -0.00088 0.00039 -0.00049 -3.01494 D19 0.13360 -0.00002 -0.00090 -0.00051 -0.00141 0.13218 D20 -0.00426 -0.00000 -0.00029 0.00025 -0.00004 -0.00430 D21 3.13050 0.00000 0.00022 -0.00012 0.00010 3.13060 D22 0.00013 0.00000 0.00006 0.00002 0.00009 0.00021 D23 -3.13724 0.00000 0.00036 -0.00010 0.00026 -3.13698 D24 -0.00436 0.00001 -0.00033 0.00068 0.00035 -0.00401 D25 3.13198 0.00000 -0.00011 0.00023 0.00013 3.13211 D26 0.01755 -0.00000 0.00039 -0.00059 -0.00020 0.01736 D27 -3.13083 0.00002 0.00041 0.00036 0.00077 -3.13006 D28 -0.00807 -0.00001 -0.00003 -0.00008 -0.00011 -0.00818 D29 3.13888 0.00000 -0.00026 0.00038 0.00012 3.13901 D30 -0.92070 0.00004 0.00209 0.00064 0.00273 -0.91797 D31 1.23211 0.00002 0.00227 0.00023 0.00250 1.23460 D32 -3.00102 0.00002 0.00198 0.00054 0.00251 -2.99850 D33 -2.98195 0.00004 0.00192 0.00079 0.00272 -2.97923 D34 -0.82913 0.00002 0.00210 0.00038 0.00248 -0.82666 D35 1.22093 0.00002 0.00181 0.00069 0.00249 1.22342 D36 1.17449 -0.00001 0.00274 -0.00041 0.00233 1.17683 D37 -2.95588 -0.00003 0.00292 -0.00082 0.00210 -2.95379 D38 -0.90582 -0.00003 0.00263 -0.00052 0.00211 -0.90371 D39 1.28842 -0.00002 0.00071 -0.00030 0.00041 1.28884 D40 -0.79426 -0.00000 0.00067 -0.00004 0.00063 -0.79363 D41 -2.89839 0.00001 0.00070 0.00024 0.00095 -2.89744 D42 -2.94920 -0.00002 0.00120 -0.00081 0.00039 -2.94881 D43 1.25130 -0.00000 0.00116 -0.00055 0.00060 1.25191 D44 -0.85282 0.00002 0.00120 -0.00027 0.00092 -0.85190 D45 -0.83365 -0.00002 0.00015 0.00010 0.00025 -0.83340 D46 -2.91633 -0.00000 0.00011 0.00036 0.00047 -2.91586 D47 1.26273 0.00001 0.00015 0.00064 0.00079 1.26351 D48 -3.03806 -0.00001 0.00151 -0.00053 0.00098 -3.03708 D49 0.10328 -0.00001 0.00209 -0.00040 0.00169 0.10497 D50 1.18582 0.00000 0.00066 0.00057 0.00123 1.18705 D51 -1.95603 0.00001 0.00124 0.00070 0.00194 -1.95409 D52 -0.93544 0.00001 0.00195 -0.00059 0.00136 -0.93408 D53 2.20589 0.00002 0.00252 -0.00046 0.00207 2.20796 D54 1.12752 -0.00000 0.00049 -0.00055 -0.00005 1.12747 D55 -0.97143 -0.00001 0.00036 -0.00052 -0.00016 -0.97159 D56 -3.06635 -0.00001 0.00038 -0.00052 -0.00014 -3.06648 D57 -1.03926 0.00001 0.00046 -0.00029 0.00016 -1.03909 D58 -3.13821 0.00000 0.00032 -0.00027 0.00006 -3.13815 D59 1.05006 0.00000 0.00034 -0.00026 0.00008 1.05014 D60 -3.11140 -0.00000 0.00029 -0.00044 -0.00015 -3.11155 D61 1.07283 -0.00001 0.00015 -0.00041 -0.00025 1.07258 D62 -1.02208 -0.00001 0.00018 -0.00040 -0.00023 -1.02231 D63 1.84688 -0.00001 -0.00023 0.00089 0.00066 1.84754 D64 -1.28740 -0.00001 -0.00077 0.00128 0.00052 -1.28689 D65 -2.27513 0.00001 0.00013 0.00050 0.00063 -2.27450 D66 0.87377 0.00001 -0.00041 0.00090 0.00049 0.87426 D67 -0.18501 0.00002 0.00035 0.00061 0.00096 -0.18405 D68 2.96389 0.00002 -0.00019 0.00100 0.00081 2.96471 D69 0.00513 0.00002 0.00041 0.00043 0.00084 0.00598 D70 3.13855 0.00001 0.00041 0.00017 0.00058 3.13913 D71 -3.13621 0.00001 -0.00014 0.00030 0.00016 -3.13605 D72 -0.00279 0.00000 -0.00014 0.00004 -0.00010 -0.00290 D73 -3.14044 -0.00001 -0.00060 -0.00009 -0.00070 -3.14114 D74 0.00802 -0.00001 -0.00095 -0.00007 -0.00102 0.00700 D75 0.00091 -0.00000 -0.00006 0.00004 -0.00003 0.00088 D76 -3.13381 -0.00000 -0.00041 0.00006 -0.00036 -3.13417 D77 3.13606 -0.00001 0.00025 -0.00030 -0.00004 3.13602 D78 -0.00247 -0.00001 0.00019 -0.00026 -0.00007 -0.00254 D79 0.00253 0.00000 0.00026 -0.00004 0.00022 0.00275 D80 -3.13600 0.00000 0.00019 0.00000 0.00019 -3.13581 D81 0.00107 -0.00000 0.00014 -0.00010 0.00004 0.00111 D82 -3.14095 0.00000 -0.00005 0.00010 0.00006 -3.14089 D83 3.13565 0.00000 0.00049 -0.00012 0.00037 3.13603 D84 -0.00637 0.00001 0.00031 0.00008 0.00039 -0.00597 D85 0.00404 -0.00000 0.00019 -0.00028 -0.00009 0.00395 D86 -3.13542 -0.00001 -0.00025 -0.00022 -0.00047 -3.13588 D87 3.14102 -0.00000 -0.00014 -0.00014 -0.00028 3.14074 D88 0.00157 -0.00001 -0.00058 -0.00008 -0.00066 0.00091 D89 -3.03555 -0.00003 -0.00093 -0.00131 -0.00224 -3.03779 D90 0.10599 -0.00003 -0.00060 -0.00152 -0.00212 0.10387 D91 0.11083 -0.00003 -0.00058 -0.00146 -0.00204 0.10878 D92 -3.03082 -0.00003 -0.00026 -0.00167 -0.00192 -3.03274 D93 -3.14136 -0.00000 -0.00003 -0.00007 -0.00011 -3.14147 D94 -0.00034 -0.00000 -0.00017 -0.00003 -0.00021 -0.00055 D95 -0.00285 -0.00000 0.00003 -0.00011 -0.00008 -0.00294 D96 3.13817 -0.00000 -0.00011 -0.00007 -0.00018 3.13799 D97 3.13964 0.00000 -0.00016 0.00014 -0.00001 3.13962 D98 -0.00138 0.00000 -0.00002 0.00010 0.00009 -0.00129 D99 -0.00154 -0.00000 0.00003 -0.00006 -0.00003 -0.00157 D100 3.14063 -0.00000 0.00017 -0.00010 0.00007 3.14070 D101 -3.13789 -0.00000 0.00028 -0.00019 0.00009 -3.13780 D102 0.01182 -0.00001 0.00014 -0.00029 -0.00015 0.01167 D103 0.00375 -0.00000 -0.00005 0.00002 -0.00003 0.00372 D104 -3.12972 -0.00001 -0.00019 -0.00008 -0.00027 -3.13000 D105 3.13894 0.00000 -0.00026 0.00017 -0.00008 3.13886 D106 -0.00079 0.00000 -0.00016 0.00017 0.00001 -0.00078 D107 -0.00270 0.00000 0.00006 -0.00003 0.00003 -0.00267 D108 3.14076 0.00000 0.00016 -0.00004 0.00012 3.14088 D109 -0.00238 0.00000 0.00002 -0.00000 0.00002 -0.00236 D110 -3.13984 -0.00000 -0.00006 -0.00002 -0.00008 -3.13993 D111 3.13120 0.00001 0.00016 0.00010 0.00026 3.13146 D112 -0.00626 0.00000 0.00008 0.00008 0.00015 -0.00611 D113 0.00030 0.00000 -0.00004 0.00002 -0.00002 0.00028 D114 -3.14026 -0.00000 0.00001 -0.00004 -0.00003 -3.14029 D115 3.13999 -0.00000 -0.00014 0.00003 -0.00011 3.13988 D116 -0.00056 -0.00000 -0.00009 -0.00003 -0.00012 -0.00068 D117 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D118 -3.13977 -0.00000 -0.00008 0.00002 -0.00006 -3.13983 D119 3.13740 0.00000 0.00008 0.00002 0.00010 3.13750 D120 -0.00228 0.00000 -0.00000 0.00004 0.00004 -0.00225 D121 0.00112 -0.00000 0.00001 -0.00001 0.00001 0.00112 D122 3.14080 0.00000 0.00009 -0.00003 0.00006 3.14087 D123 -3.14150 0.00000 -0.00004 0.00006 0.00001 -3.14149 D124 -0.00182 0.00000 0.00004 0.00004 0.00007 -0.00175 Item Value Threshold Converged? Maximum Force 0.000134 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.009670 0.000006 NO RMS Displacement 0.003025 0.000004 NO Predicted change in Energy=-6.083006D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742335 -1.568421 2.605763 2 9 0 -3.557009 -0.937857 1.736545 3 9 0 -6.925039 -0.955537 -1.503541 4 8 0 -0.781627 0.309264 -1.216869 5 7 0 -2.179431 1.986759 0.804483 6 7 0 1.562447 -1.046640 0.239980 7 7 0 -1.970880 2.725589 -0.306098 8 7 0 -3.792754 3.458435 0.795964 9 7 0 8.652821 0.784508 -1.745383 10 6 0 -1.501856 -0.186972 -0.116497 11 6 0 -0.864503 -1.548768 0.275106 12 6 0 -1.372999 0.813817 1.051447 13 6 0 -2.967954 -0.397287 -0.486026 14 6 0 -0.772800 -2.478125 -0.931917 15 6 0 0.490644 -1.366559 0.891848 16 6 0 -3.929490 -0.765094 0.447774 17 6 0 -3.406968 -0.226412 -1.796055 18 6 0 2.654917 -0.936362 1.068358 19 6 0 -5.261238 -0.958931 0.141420 20 6 0 -4.734530 -0.411192 -2.156852 21 6 0 -3.274648 2.427123 1.437303 22 6 0 2.395173 -1.182285 2.389247 23 6 0 -5.638702 -0.774477 -1.176675 24 6 0 3.950854 -0.573148 0.485775 25 6 0 -2.963464 3.595291 -0.262871 26 6 0 5.123547 -0.563293 1.248142 27 6 0 4.021302 -0.226596 -0.867400 28 6 0 6.333149 -0.213675 0.680466 29 6 0 5.226387 0.123708 -1.446190 30 6 0 6.391037 0.132712 -0.673599 31 6 0 7.638906 0.492527 -1.264898 32 1 0 -1.520788 -1.987589 1.027555 33 1 0 -0.329243 1.112224 1.132260 34 1 0 -1.696245 0.381584 1.993308 35 1 0 -0.095100 -2.056216 -1.669580 36 1 0 -1.752661 -2.612323 -1.387019 37 1 0 -0.395506 -3.452410 -0.626668 38 1 0 -1.017577 1.247312 -1.308441 39 1 0 -2.677760 0.052509 -2.541778 40 1 0 -5.973184 -1.239369 0.901987 41 1 0 -5.068345 -0.277674 -3.174828 42 1 0 -3.643246 1.976755 2.343686 43 1 0 3.069531 -1.156625 3.227680 44 1 0 -3.084496 4.352395 -1.019228 45 1 0 5.096181 -0.837650 2.293157 46 1 0 3.114771 -0.235645 -1.453796 47 1 0 7.234705 -0.209986 1.275602 48 1 0 5.272931 0.391422 -2.491868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431423 0.000000 3 F 8.720701 4.673553 0.000000 4 O 4.523348 4.240366 6.278806 0.000000 5 N 4.941724 3.364497 6.041926 2.975518 0.000000 6 N 2.557688 5.334826 8.665193 3.074991 4.849930 7 N 5.854826 4.484310 6.287150 2.842965 1.350094 8 N 7.007973 4.501961 5.880654 4.799547 2.183738 9 N 9.329767 12.812896 15.676606 9.461184 11.193074 10 C 3.788864 2.867271 5.650265 1.405631 2.456097 11 C 2.830949 3.123877 6.343943 2.384353 3.809098 12 C 3.544798 2.882294 6.362682 2.397822 1.444686 13 C 4.969603 2.361996 4.123773 2.411093 2.823270 14 C 3.954539 4.152702 6.363573 2.801930 4.992883 15 C 1.744019 4.157017 7.803792 2.978883 4.287386 16 C 5.208474 1.352598 3.580113 3.719451 3.280646 17 C 6.196266 3.606651 3.604721 2.741317 3.628742 18 C 2.533986 6.247760 9.919203 4.310880 5.655545 19 C 6.518232 2.334366 2.339688 4.849760 4.314426 20 C 7.349676 4.101521 2.349778 4.126508 4.587832 21 C 5.784965 3.390039 5.780684 4.212494 1.339359 22 C 1.711098 5.992849 10.103048 5.031983 5.786305 23 C 7.460216 3.584270 1.339510 4.976674 4.849326 24 C 3.972344 7.620069 11.062941 5.106274 6.650947 25 C 6.973230 4.989929 6.159820 4.058139 2.083585 26 C 4.695576 8.702349 12.365033 6.458228 7.748102 27 C 4.961349 8.044701 10.989014 4.845349 6.792881 28 C 6.066244 9.972711 13.457333 7.381964 8.793254 29 C 6.276014 9.402381 12.199394 6.015252 7.961321 30 C 6.749511 10.291672 13.386223 7.195375 8.892420 31 C 8.172650 11.679176 14.637702 8.422664 10.144693 32 H 2.790729 2.398083 6.056196 3.295350 4.034726 33 H 3.241196 3.871236 7.397811 2.523450 2.072546 34 H 3.181869 2.295494 6.430873 3.338711 2.055082 35 H 4.383812 4.983696 6.920053 2.504349 5.177941 36 H 4.822556 3.976953 5.432495 3.083428 5.112374 37 H 3.910589 4.680048 7.045430 3.827221 5.900435 38 H 5.132898 4.527209 6.307830 0.971593 2.522129 39 H 6.389181 4.478610 4.487034 2.327364 3.897065 40 H 6.936089 2.573966 2.602528 5.817222 4.980961 41 H 8.297304 5.180884 2.588438 4.749110 5.413722 42 H 5.645376 2.978426 5.845482 4.862811 2.124147 43 H 2.443809 6.795762 11.059671 6.060880 6.580605 44 H 7.927248 5.983671 6.569511 4.657164 3.121105 45 H 4.425802 8.671652 12.607082 6.941493 7.945311 46 H 4.887205 7.428595 10.065709 3.941444 6.169885 47 H 6.765024 10.826050 14.449147 8.410923 9.678513 48 H 7.095994 9.879994 12.311846 6.187895 8.303537 6 7 8 9 10 6 N 0.000000 7 N 5.197337 0.000000 8 N 7.020185 2.251850 0.000000 9 N 7.587370 10.895061 12.980781 0.000000 10 C 3.202508 2.956170 4.401112 10.330272 0.000000 11 C 2.478598 4.453313 5.823919 10.005299 1.553725 12 C 3.568840 2.419765 3.593674 10.408659 1.543461 13 C 4.633926 3.283121 4.146129 11.748405 1.526508 14 C 2.979240 5.376401 6.881020 10.007440 2.538861 15 C 1.294621 4.923398 6.452694 8.843259 2.525518 16 C 5.503073 4.073002 4.240062 12.865681 2.558522 17 C 5.432614 3.605085 4.521669 12.102192 2.540064 18 C 1.375451 6.057806 7.807747 6.844953 4.386825 19 C 6.824960 4.960083 4.700851 14.149228 3.846478 20 C 6.767608 4.571920 4.957830 13.446940 3.829296 21 C 6.074381 2.197348 1.320361 12.453602 3.520025 22 C 2.308936 6.449712 7.897169 7.753812 4.738801 23 C 7.344218 5.144054 5.021591 14.387547 4.310759 24 C 2.447264 6.824636 8.735751 5.378641 5.499447 25 C 6.502635 1.320407 1.351882 12.043107 4.057491 26 C 3.732486 7.972659 9.791791 4.820118 6.774940 27 C 2.818641 6.703484 8.798051 4.821219 5.574110 28 C 4.862866 8.863943 10.771799 3.501712 7.875479 29 C 4.199684 7.737587 9.873832 3.502374 6.865411 30 C 5.053789 8.762404 10.813401 2.586354 7.918984 31 C 6.446475 9.912307 11.988603 1.159372 9.237644 32 H 3.318433 4.918868 5.905476 10.903028 2.133410 33 H 3.005886 2.714183 4.196869 9.437462 2.149959 34 H 3.966492 3.295004 3.911009 11.011055 2.193700 35 H 2.722705 5.314442 7.082579 9.197912 2.808043 36 H 4.011038 5.450625 6.766202 10.951756 2.749447 37 H 3.220618 6.383748 7.831025 10.053617 3.485308 38 H 3.783695 2.024545 4.125432 9.691322 1.926766 39 H 5.188994 3.555742 4.897353 11.382097 2.705936 40 H 7.567109 5.761840 5.180240 15.000823 4.705064 41 H 7.497974 5.181071 5.599360 13.836255 4.699091 42 H 6.376969 3.221632 2.147829 13.012886 3.914047 43 H 3.348097 7.277700 8.619918 7.724796 5.746419 44 H 7.233897 2.096472 2.143763 12.289090 4.891372 45 H 4.092247 8.330434 9.985544 5.620578 7.054353 46 H 2.436453 5.995829 8.149942 5.638771 4.806660 47 H 5.826407 9.790923 11.631518 3.482301 8.846806 48 H 4.826874 7.918252 10.119439 3.483593 7.202407 11 12 13 14 15 11 C 0.000000 12 C 2.538322 0.000000 13 C 2.515897 2.524772 0.000000 14 C 1.526112 3.889839 3.057353 0.000000 15 C 1.499997 2.872747 3.847067 2.481530 0.000000 16 C 3.168297 3.064804 1.389898 3.847429 4.482917 17 C 3.535883 3.650668 1.392160 3.571524 4.869922 18 C 3.659318 4.391756 5.858617 4.257627 2.213664 19 C 4.438137 4.369117 2.443007 4.858608 5.814933 20 C 4.710161 4.805593 2.431594 4.633355 6.124520 21 C 4.792412 2.523472 3.430823 5.994490 5.372799 22 C 3.902485 4.469144 6.135678 4.769213 2.429690 23 C 5.049770 5.067882 2.784271 5.161330 6.496017 24 C 4.917711 5.530558 6.988936 5.286937 3.573158 25 C 5.581792 3.463180 3.998812 6.490995 6.155014 26 C 6.146112 6.643811 8.276912 6.571617 4.715504 27 C 5.188887 5.819185 7.001734 5.296883 4.106096 28 C 7.331643 7.783192 9.375763 7.630337 5.958918 29 C 6.546677 7.089876 8.266836 6.559288 5.487676 30 C 7.508014 7.982477 9.375862 7.629139 6.285943 31 C 8.879552 9.310376 10.672576 8.927063 7.694505 32 H 1.090621 2.805403 2.629501 2.153982 2.109491 33 H 2.846418 1.088579 3.443874 4.165114 2.621904 34 H 2.714825 1.085549 2.893265 4.193761 3.008605 35 H 2.152043 4.156212 3.522234 1.086937 2.716549 36 H 2.163939 4.222403 2.682370 1.088694 3.431848 37 H 2.158010 4.687457 3.996379 1.088466 2.727989 38 H 3.217005 2.425555 2.680493 3.752409 3.734746 39 H 3.713061 3.897853 2.124298 3.553116 4.882860 40 H 5.156291 5.039803 3.415713 5.651700 6.465087 41 H 5.584802 5.719120 3.414031 5.322061 6.973226 42 H 4.942646 2.859428 3.754912 6.230168 5.511318 43 H 4.934379 5.324914 7.128775 5.814819 3.485806 44 H 6.436412 4.442798 4.780938 7.211627 7.010013 45 H 6.333085 6.791131 8.540962 6.894722 4.842972 46 H 4.532992 5.245731 6.161351 4.518217 3.696899 47 H 8.269855 8.671274 10.355321 8.610328 6.853269 48 H 7.006324 7.543333 8.518077 6.871580 6.116397 16 17 18 19 20 16 C 0.000000 17 C 2.366004 0.000000 18 C 6.615805 6.742058 0.000000 19 C 1.380210 2.780056 7.970272 0.000000 20 C 2.749075 1.388070 8.079711 2.420639 0.000000 21 C 3.405618 4.184897 6.827071 4.134152 4.806791 22 C 6.629082 7.217707 1.368464 7.982684 8.490835 23 C 2.358035 2.380051 8.593632 1.383430 1.382118 24 C 7.882773 7.711325 1.466554 9.226595 9.079957 25 C 4.522298 4.141590 7.339909 5.117046 4.772394 26 C 9.090588 9.063681 2.503125 10.451082 10.430666 27 C 8.076804 7.486094 2.473446 9.365873 8.852196 28 C 10.280076 10.050035 3.768571 11.630812 11.427288 29 C 9.391866 8.647532 3.749554 10.662218 10.000552 30 C 10.420019 9.868626 4.258629 11.731643 11.237176 31 C 11.761914 11.081982 5.685591 13.057494 12.438416 32 H 2.762695 3.825205 4.306188 3.979238 4.790993 33 H 4.117599 4.454141 3.620221 5.440223 5.704876 34 H 2.948038 4.201846 4.639518 4.235049 5.204181 35 H 4.566479 3.785848 4.038933 5.583255 4.946499 36 H 3.393715 2.931998 5.316434 4.168925 3.785388 37 H 4.567837 4.565461 4.302173 5.521118 5.515216 38 H 3.951367 2.849354 4.889256 4.997826 4.157665 39 H 3.342562 1.079650 6.515243 3.859653 2.143243 40 H 2.146610 3.858883 8.635024 1.078877 3.402446 41 H 3.828552 2.159587 8.836701 3.390991 1.079598 42 H 3.345766 4.695448 7.055464 4.010751 5.210378 43 H 7.541053 8.249137 2.209772 8.886270 9.510638 44 H 5.390251 4.655419 8.078975 5.856236 5.168033 45 H 9.212678 9.455094 2.733064 10.579262 10.799413 46 H 7.315593 6.530720 2.657769 8.557183 7.882679 47 H 11.208599 11.076126 4.641662 12.569641 12.453306 48 H 9.729520 8.729634 4.614349 10.941954 10.045183 21 22 23 24 25 21 C 0.000000 22 C 6.788291 0.000000 23 C 4.761500 8.799163 0.000000 24 C 7.881302 2.532667 9.734674 0.000000 25 C 2.086155 7.653363 5.204499 8.108277 0.000000 26 C 8.916728 3.021472 11.034054 1.398752 9.218282 27 C 8.098442 3.763428 9.680471 1.398621 7.984938 28 C 9.992817 4.400658 12.128013 2.417117 10.090844 29 C 9.267570 4.942870 10.905482 2.417659 8.973617 30 C 10.156067 5.203573 12.074382 2.792288 9.983228 31 C 11.408339 6.607155 13.338214 4.219270 11.092405 32 H 4.767977 4.223444 4.825711 5.677415 5.908897 33 H 3.239973 3.777199 6.089432 4.645175 3.879579 34 H 2.642864 4.397972 5.189243 5.922323 4.126027 35 H 6.313682 4.841415 5.711159 4.818173 6.491985 36 H 5.974048 5.788759 4.303863 6.340007 6.423723 37 H 6.864280 4.694370 5.913116 5.330903 7.509783 38 H 3.745054 5.587728 5.045770 5.587361 3.223771 39 H 4.672061 7.181530 3.363717 7.314099 4.222126 40 H 4.583866 8.499683 2.156117 9.955081 5.812852 41 H 5.639595 9.353147 2.136524 9.738237 5.282980 42 H 1.077138 6.814992 4.893268 8.223393 3.142595 43 H 7.503154 1.076284 9.766152 2.938575 8.435739 44 H 3.126879 8.501598 5.730059 8.719069 1.077001 45 H 9.025630 2.724600 11.281907 2.156006 9.546838 46 H 7.501564 4.022802 8.774419 2.138897 7.282810 47 H 10.836374 5.060301 13.117048 3.396968 10.993166 48 H 9.625152 5.880759 11.052275 3.397740 9.114351 26 27 28 29 30 26 C 0.000000 27 C 2.409113 0.000000 28 C 1.381169 2.782210 0.000000 29 C 2.782439 1.382006 2.421036 0.000000 30 C 2.405004 2.404642 1.398866 1.397636 0.000000 31 C 3.709064 3.709743 2.447072 2.447272 1.426982 32 H 6.798857 6.116103 8.059254 7.490084 8.365798 33 H 5.705585 4.971752 6.808054 6.204079 7.027284 34 H 6.925144 6.422140 8.157761 7.734306 8.519299 35 H 6.162483 4.575562 7.088023 5.755015 6.917612 36 H 7.643614 6.268999 8.683798 7.496431 8.623457 37 H 6.505525 5.474671 7.581082 6.713115 7.675446 38 H 6.894042 5.268513 7.753929 6.345751 7.518838 39 H 8.695003 6.910780 9.573411 7.980033 9.259568 40 H 11.122695 10.200304 12.350991 11.523989 12.539499 41 H 11.113905 9.378087 12.035841 10.446569 11.736353 42 H 9.192862 8.597158 10.348562 9.821778 10.639141 43 H 2.913691 4.305868 4.246017 5.304370 5.283443 44 H 9.832442 8.454737 10.603301 9.334606 10.378387 45 H 1.080776 3.393799 2.126078 3.863143 3.379334 46 H 3.382751 1.079695 3.861802 2.141989 3.387966 47 H 2.140694 3.862472 1.080279 3.398947 2.151419 48 H 3.862832 2.141826 3.399104 1.080408 2.150162 31 32 33 34 35 31 C 0.000000 32 H 9.762494 0.000000 33 H 8.343966 3.322587 0.000000 34 H 9.888036 2.564459 1.773115 0.000000 35 H 8.153202 3.051530 4.236053 4.682231 0.000000 36 H 9.892246 2.504840 4.716475 4.515891 1.771046 37 H 8.973385 2.479599 4.892249 4.822417 1.768408 38 H 8.689436 4.021777 2.539503 3.480176 3.448867 39 H 10.404692 4.270915 4.487436 4.651738 3.446386 40 H 13.891862 4.516573 6.118586 4.702200 6.467772 41 H 12.873044 5.759252 6.553007 6.206070 5.492007 42 H 11.937828 4.685409 3.632848 2.541288 6.705259 43 H 6.616807 5.157721 4.592399 5.157750 5.899773 44 H 11.399574 6.843238 4.766448 5.173969 7.101390 45 H 4.571058 6.834353 5.880894 6.907495 6.643612 46 H 4.586252 5.542095 4.512834 5.950578 3.696527 47 H 2.666653 8.937565 7.679980 8.979250 8.112257 48 H 2.667118 8.012530 6.711051 8.287721 5.956748 36 37 38 39 40 36 H 0.000000 37 H 1.767979 0.000000 38 H 3.929797 4.789486 0.000000 39 H 3.048049 4.600085 2.388489 0.000000 40 H 4.993732 6.192320 5.968888 4.938450 0.000000 41 H 4.431772 6.197377 4.713566 2.494929 4.285325 42 H 6.209034 6.989037 4.556781 5.338787 4.224993 43 H 6.831401 5.668607 6.561994 8.232861 9.337366 44 H 7.100447 8.264366 3.741302 4.579587 6.580533 45 H 7.974948 6.746923 7.395716 9.197996 11.163672 46 H 5.417099 4.832573 4.392789 5.900860 9.441828 47 H 9.676442 8.506002 8.769331 10.625359 13.253210 48 H 7.720241 7.098253 6.457827 7.958067 11.859715 41 42 43 44 45 41 H 0.000000 42 H 6.129221 0.000000 43 H 10.391809 7.460623 0.000000 44 H 5.479034 4.155124 9.287497 0.000000 45 H 11.555518 9.181558 2.254415 10.238747 0.000000 46 H 8.362243 8.061413 4.771423 7.724628 4.281127 47 H 13.083423 11.146859 4.696319 11.513795 2.450035 48 H 10.385379 10.266161 6.321760 9.365071 4.943513 46 47 48 46 H 0.000000 47 H 4.942078 0.000000 48 H 2.475572 4.289998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897612 0.0622038 0.0603928 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2662009301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2263750920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000252 0.000175 0.000507 Rot= 1.000000 -0.000075 0.000000 0.000010 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3414. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2315 2228. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3414. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3323 2782. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595514 A.U. after 8 cycles NFock= 8 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 0.000038050 -0.000010064 0.000001199 2 9 0.000039163 -0.000005367 -0.000021632 3 9 -0.000051550 -0.000008182 -0.000018801 4 8 0.000013207 0.000046250 -0.000005467 5 7 -0.000040972 0.000039536 0.000031399 6 7 0.000005191 0.000043951 -0.000046655 7 7 -0.000025196 -0.000035268 0.000015805 8 7 -0.000048949 0.000056015 -0.000002630 9 7 0.000028867 0.000017213 -0.000002788 10 6 -0.000037838 -0.000037988 0.000040165 11 6 -0.000007388 -0.000010273 -0.000027734 12 6 -0.000002177 -0.000034537 -0.000013415 13 6 0.000028940 -0.000004090 0.000027453 14 6 0.000007169 0.000029517 0.000045363 15 6 -0.000014385 -0.000042782 0.000011509 16 6 0.000042122 0.000014455 -0.000019986 17 6 0.000005477 -0.000000837 0.000009161 18 6 0.000047763 0.000018125 -0.000007023 19 6 -0.000068819 -0.000011267 -0.000046762 20 6 -0.000001624 0.000017291 -0.000017123 21 6 0.000042914 -0.000051567 -0.000017575 22 6 -0.000033807 -0.000018488 -0.000011256 23 6 0.000074533 -0.000004372 0.000079618 24 6 -0.000053095 0.000007930 -0.000039210 25 6 0.000035113 0.000010736 -0.000017191 26 6 -0.000030210 0.000003175 0.000009654 27 6 -0.000006757 -0.000049348 0.000104232 28 6 0.000048360 0.000017714 -0.000044725 29 6 0.000028766 0.000023923 -0.000043302 30 6 -0.000002336 -0.000005386 0.000054360 31 6 -0.000023623 -0.000008828 -0.000010480 32 1 -0.000003384 0.000018639 -0.000003449 33 1 -0.000002050 -0.000018003 -0.000012890 34 1 -0.000006485 0.000004695 0.000045662 35 1 -0.000002777 -0.000002770 -0.000005666 36 1 -0.000013235 0.000001108 -0.000013111 37 1 0.000005555 -0.000005898 0.000000199 38 1 0.000009222 0.000004195 -0.000014176 39 1 -0.000011591 -0.000004913 -0.000014117 40 1 0.000010019 -0.000001830 -0.000000587 41 1 0.000011077 -0.000000670 0.000005125 42 1 0.000006625 -0.000007981 0.000000623 43 1 -0.000016560 -0.000015607 -0.000000374 44 1 -0.000008204 0.000005417 0.000010686 45 1 0.000005796 0.000010636 -0.000011296 46 1 -0.000009047 0.000005875 -0.000012846 47 1 -0.000010345 0.000000811 -0.000007232 48 1 -0.000001525 -0.000000889 0.000017284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104232 RMS 0.000027537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082378 RMS 0.000019260 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= -6.53D-07 DEPred=-6.08D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.09D-02 DXMaxT set to 4.92D-01 ITU= 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00151 0.00410 0.00502 0.00559 0.00658 Eigenvalues --- 0.00923 0.01093 0.01323 0.01544 0.01688 Eigenvalues --- 0.01733 0.01754 0.01774 0.01849 0.02030 Eigenvalues --- 0.02112 0.02121 0.02181 0.02185 0.02203 Eigenvalues --- 0.02222 0.02225 0.02228 0.02240 0.02255 Eigenvalues --- 0.02261 0.02284 0.02293 0.02313 0.02319 Eigenvalues --- 0.02331 0.02362 0.02445 0.02523 0.02574 Eigenvalues --- 0.02589 0.02890 0.03955 0.04862 0.04980 Eigenvalues --- 0.05490 0.05672 0.05752 0.05773 0.05948 Eigenvalues --- 0.06529 0.07610 0.08032 0.09260 0.12853 Eigenvalues --- 0.15414 0.15546 0.15971 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16007 0.16012 0.16066 0.16552 0.16782 Eigenvalues --- 0.17824 0.18836 0.19263 0.22002 0.22391 Eigenvalues --- 0.22459 0.22783 0.23213 0.23560 0.23968 Eigenvalues --- 0.24236 0.24538 0.24698 0.24904 0.24992 Eigenvalues --- 0.24997 0.25064 0.25465 0.25714 0.26094 Eigenvalues --- 0.27559 0.28009 0.29144 0.29732 0.30794 Eigenvalues --- 0.30924 0.32571 0.33528 0.34269 0.34908 Eigenvalues --- 0.34970 0.34990 0.35084 0.35259 0.35810 Eigenvalues --- 0.35904 0.35933 0.35938 0.36021 0.36063 Eigenvalues --- 0.36144 0.36271 0.36344 0.36428 0.36502 Eigenvalues --- 0.37104 0.40675 0.41382 0.42156 0.42900 Eigenvalues --- 0.43462 0.44684 0.45808 0.46068 0.46931 Eigenvalues --- 0.47231 0.47364 0.47902 0.48066 0.48313 Eigenvalues --- 0.48691 0.49080 0.49517 0.51910 0.52948 Eigenvalues --- 0.53227 0.53688 0.55837 0.57751 0.60697 Eigenvalues --- 0.64214 0.65844 1.28334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.18952883D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33042 -0.11319 0.24184 -0.58470 0.03675 RFO-DIIS coefs: -0.00379 0.11647 -0.03729 0.00466 0.00883 Iteration 1 RMS(Cart)= 0.00301768 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29572 -0.00001 0.00036 -0.00019 0.00017 3.29589 R2 3.23351 -0.00004 -0.00005 -0.00006 -0.00010 3.23340 R3 2.55604 -0.00001 0.00004 -0.00003 0.00002 2.55606 R4 2.53131 0.00006 -0.00011 0.00011 0.00000 2.53131 R5 2.65626 0.00005 -0.00017 0.00017 0.00000 2.65626 R6 1.83604 0.00000 -0.00007 0.00007 -0.00000 1.83604 R7 2.55131 -0.00001 -0.00014 0.00009 -0.00005 2.55125 R8 2.73006 0.00004 -0.00025 0.00029 0.00004 2.73010 R9 2.53102 -0.00003 0.00011 -0.00012 -0.00001 2.53101 R10 2.44648 0.00004 -0.00006 0.00005 -0.00001 2.44647 R11 2.59923 0.00002 0.00014 -0.00006 0.00008 2.59931 R12 2.49521 0.00000 0.00000 0.00001 0.00001 2.49522 R13 2.49512 0.00007 -0.00007 0.00014 0.00006 2.49518 R14 2.55469 0.00002 0.00012 -0.00008 0.00005 2.55473 R15 2.19090 0.00003 0.00005 -0.00002 0.00003 2.19093 R16 2.93612 -0.00002 0.00024 -0.00015 0.00008 2.93620 R17 2.91672 -0.00001 -0.00016 0.00012 -0.00004 2.91668 R18 2.88468 -0.00007 0.00024 -0.00032 -0.00008 2.88460 R19 2.88393 -0.00004 0.00006 -0.00013 -0.00007 2.88386 R20 2.83458 -0.00001 0.00003 -0.00006 -0.00003 2.83455 R21 2.06097 -0.00001 -0.00002 -0.00001 -0.00003 2.06094 R22 2.05712 -0.00001 -0.00002 -0.00000 -0.00002 2.05710 R23 2.05139 0.00004 -0.00011 0.00014 0.00003 2.05142 R24 2.62653 -0.00007 -0.00007 -0.00004 -0.00011 2.62642 R25 2.63080 -0.00000 0.00024 -0.00017 0.00007 2.63087 R26 2.05401 -0.00000 0.00004 -0.00004 0.00001 2.05402 R27 2.05733 0.00002 -0.00010 0.00009 -0.00001 2.05732 R28 2.05690 0.00001 -0.00004 0.00005 0.00001 2.05691 R29 2.60822 0.00003 -0.00008 0.00009 0.00002 2.60824 R30 2.62307 -0.00001 -0.00008 0.00004 -0.00005 2.62302 R31 2.04024 0.00000 -0.00004 0.00004 -0.00000 2.04024 R32 2.58602 0.00001 -0.00006 0.00004 -0.00002 2.58601 R33 2.77139 -0.00003 0.00007 -0.00011 -0.00004 2.77135 R34 2.61430 -0.00005 0.00010 -0.00013 -0.00003 2.61427 R35 2.03878 -0.00001 0.00004 -0.00004 0.00000 2.03878 R36 2.61182 0.00002 0.00009 -0.00002 0.00006 2.61189 R37 2.04015 -0.00001 0.00005 -0.00005 -0.00000 2.04014 R38 2.03550 -0.00000 -0.00005 0.00003 -0.00002 2.03548 R39 2.03388 -0.00001 0.00004 -0.00005 -0.00001 2.03387 R40 2.64326 0.00001 0.00008 -0.00004 0.00004 2.64330 R41 2.64301 -0.00007 0.00027 -0.00030 -0.00003 2.64298 R42 2.03524 0.00000 -0.00003 0.00003 -0.00000 2.03524 R43 2.61003 0.00004 -0.00006 0.00010 0.00004 2.61007 R44 2.04237 -0.00001 -0.00005 0.00001 -0.00004 2.04233 R45 2.61161 0.00004 -0.00013 0.00015 0.00002 2.61163 R46 2.04033 0.00001 -0.00011 0.00010 -0.00001 2.04032 R47 2.64347 -0.00004 0.00017 -0.00018 -0.00002 2.64346 R48 2.04143 -0.00001 0.00001 -0.00003 -0.00002 2.04141 R49 2.64115 0.00000 0.00008 -0.00006 0.00002 2.64117 R50 2.04167 -0.00002 0.00003 -0.00006 -0.00003 2.04165 R51 2.69660 0.00001 -0.00017 0.00013 -0.00004 2.69657 A1 1.55973 -0.00000 -0.00006 0.00001 -0.00005 1.55967 A2 1.86523 0.00003 -0.00046 0.00061 0.00015 1.86538 A3 2.09290 -0.00003 -0.00017 0.00015 -0.00003 2.09287 A4 1.91245 -0.00001 0.00017 -0.00024 -0.00007 1.91238 A5 2.26872 0.00004 0.00009 0.00006 0.00015 2.26888 A6 1.95425 -0.00003 0.00002 -0.00004 -0.00002 1.95423 A7 1.78995 0.00003 -0.00023 0.00033 0.00010 1.79005 A8 1.79138 -0.00002 -0.00019 0.00016 -0.00003 1.79135 A9 1.87187 0.00001 -0.00000 -0.00002 -0.00002 1.87184 A10 1.89725 -0.00002 -0.00008 0.00017 0.00009 1.89734 A11 1.92970 0.00002 0.00025 -0.00010 0.00016 1.92985 A12 1.92127 0.00004 -0.00006 0.00017 0.00011 1.92138 A13 1.91159 -0.00004 -0.00015 -0.00003 -0.00018 1.91140 A14 1.93125 -0.00000 0.00005 -0.00019 -0.00014 1.93110 A15 1.93805 0.00000 0.00005 -0.00001 0.00004 1.93809 A16 1.94739 0.00002 -0.00005 0.00008 0.00004 1.94743 A17 1.85428 -0.00001 -0.00023 0.00014 -0.00010 1.85418 A18 1.92291 -0.00002 -0.00015 0.00004 -0.00011 1.92280 A19 1.91432 0.00000 0.00008 -0.00007 0.00002 1.91434 A20 1.88478 0.00000 0.00031 -0.00019 0.00012 1.88490 A21 1.92888 -0.00003 -0.00032 0.00028 -0.00004 1.92885 A22 1.90218 0.00001 -0.00012 0.00007 -0.00005 1.90213 A23 1.88113 0.00000 0.00022 -0.00016 0.00006 1.88119 A24 1.89017 -0.00002 0.00038 -0.00039 -0.00001 1.89015 A25 1.95359 0.00004 -0.00010 0.00020 0.00010 1.95369 A26 1.90736 -0.00000 -0.00007 -0.00000 -0.00007 1.90729 A27 2.13915 -0.00008 0.00005 -0.00016 -0.00011 2.13904 A28 2.11035 0.00007 0.00003 0.00008 0.00012 2.11046 A29 2.03368 0.00001 -0.00008 0.00008 -0.00000 2.03368 A30 1.91543 0.00001 0.00019 -0.00010 0.00009 1.91551 A31 1.93008 0.00000 -0.00004 0.00004 -0.00000 1.93008 A32 1.92209 -0.00001 -0.00011 0.00005 -0.00005 1.92204 A33 1.90214 -0.00001 0.00004 -0.00003 0.00001 1.90215 A34 1.89826 -0.00000 -0.00006 0.00001 -0.00005 1.89821 A35 1.89534 0.00000 -0.00003 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1.92643 0.00001 -0.00000 0.00006 0.00005 1.92648 A55 2.14115 -0.00001 -0.00022 0.00006 -0.00016 2.14099 A56 2.21559 0.00000 0.00022 -0.00012 0.00011 2.21570 A57 1.92414 0.00002 0.00011 0.00000 0.00011 1.92424 A58 2.10835 -0.00003 -0.00008 -0.00007 -0.00015 2.10820 A59 2.25070 0.00001 -0.00002 0.00007 0.00005 2.25074 A60 2.06745 0.00000 0.00003 -0.00001 0.00002 2.06747 A61 2.08369 -0.00001 0.00003 -0.00004 -0.00001 2.08368 A62 2.13204 0.00001 -0.00006 0.00005 -0.00001 2.13204 A63 2.12478 0.00002 -0.00024 0.00025 0.00001 2.12479 A64 2.08313 -0.00000 0.00018 -0.00013 0.00005 2.08318 A65 2.07527 -0.00002 0.00006 -0.00012 -0.00006 2.07522 A66 2.00435 -0.00001 0.00025 -0.00031 -0.00006 2.00429 A67 2.12294 0.00001 -0.00018 0.00023 0.00005 2.12299 A68 2.15589 -0.00000 -0.00007 0.00007 0.00001 2.15589 A69 2.10832 0.00001 -0.00004 0.00008 0.00003 2.10835 A70 2.09900 0.00000 0.00010 -0.00005 0.00005 2.09905 A71 2.07584 -0.00001 -0.00005 -0.00003 -0.00008 2.07576 A72 2.10822 0.00002 0.00002 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D6 -0.80617 0.00001 -0.00047 0.00031 -0.00015 -0.80633 D7 1.31700 0.00001 -0.00030 0.00013 -0.00017 1.31683 D8 3.02575 0.00002 0.00066 -0.00005 0.00061 3.02636 D9 0.01480 0.00001 0.00002 0.00013 0.00015 0.01495 D10 -1.01326 0.00002 -0.00066 0.00068 0.00002 -1.01325 D11 1.06193 -0.00001 -0.00046 0.00041 -0.00005 1.06188 D12 3.13009 -0.00001 -0.00049 0.00036 -0.00013 3.12996 D13 1.96744 0.00002 0.00012 0.00043 0.00056 1.96800 D14 -2.24056 -0.00001 0.00033 0.00017 0.00049 -2.24007 D15 -0.17240 -0.00001 0.00030 0.00011 0.00041 -0.17198 D16 -0.02126 -0.00001 0.00000 -0.00015 -0.00014 -0.02140 D17 3.12587 -0.00000 -0.00037 0.00024 -0.00013 3.12574 D18 -3.01494 -0.00001 -0.00069 0.00005 -0.00064 -3.01558 D19 0.13218 0.00000 -0.00107 0.00044 -0.00062 0.13156 D20 -0.00430 -0.00000 0.00007 -0.00016 -0.00009 -0.00439 D21 3.13060 -0.00000 0.00056 -0.00064 -0.00008 3.13052 D22 0.00021 -0.00000 -0.00016 0.00017 0.00000 0.00022 D23 -3.13698 -0.00000 -0.00016 -0.00009 -0.00025 -3.13723 D24 -0.00401 -0.00001 -0.00005 -0.00007 -0.00012 -0.00413 D25 3.13211 -0.00000 0.00013 -0.00018 -0.00005 3.13205 D26 0.01736 0.00001 -0.00003 0.00010 0.00007 0.01742 D27 -3.13006 -0.00000 0.00036 -0.00031 0.00005 -3.13001 D28 -0.00818 0.00000 0.00005 -0.00001 0.00004 -0.00814 D29 3.13901 -0.00000 -0.00013 0.00010 -0.00003 3.13898 D30 -0.91797 -0.00001 -0.00108 0.00008 -0.00100 -0.91897 D31 1.23460 -0.00002 -0.00127 0.00018 -0.00109 1.23352 D32 -2.99850 -0.00001 -0.00107 0.00009 -0.00098 -2.99949 D33 -2.97923 -0.00001 -0.00095 -0.00021 -0.00115 -2.98038 D34 -0.82666 -0.00001 -0.00114 -0.00010 -0.00124 -0.82790 D35 1.22342 -0.00000 -0.00094 -0.00020 -0.00114 1.22228 D36 1.17683 -0.00000 -0.00086 -0.00006 -0.00093 1.17590 D37 -2.95379 -0.00001 -0.00106 0.00004 -0.00102 -2.95480 D38 -0.90371 0.00000 -0.00085 -0.00006 -0.00091 -0.90462 D39 1.28884 -0.00002 0.00004 -0.00023 -0.00019 1.28865 D40 -0.79363 -0.00000 0.00014 -0.00024 -0.00010 -0.79373 D41 -2.89744 -0.00001 0.00003 -0.00010 -0.00007 -2.89751 D42 -2.94881 -0.00000 -0.00004 -0.00006 -0.00010 -2.94891 D43 1.25191 0.00001 0.00006 -0.00007 -0.00001 1.25189 D44 -0.85190 0.00001 -0.00005 0.00007 0.00002 -0.85188 D45 -0.83340 -0.00003 -0.00025 -0.00010 -0.00035 -0.83375 D46 -2.91586 -0.00001 -0.00015 -0.00011 -0.00026 -2.91613 D47 1.26351 -0.00002 -0.00026 0.00002 -0.00023 1.26328 D48 -3.03708 -0.00000 0.00001 -0.00014 -0.00012 -3.03720 D49 0.10497 0.00000 0.00033 -0.00025 0.00008 0.10505 D50 1.18705 -0.00000 -0.00004 -0.00004 -0.00007 1.18698 D51 -1.95409 0.00000 0.00028 -0.00015 0.00013 -1.95396 D52 -0.93408 -0.00002 0.00011 -0.00011 0.00000 -0.93408 D53 2.20796 -0.00001 0.00043 -0.00023 0.00020 2.20817 D54 1.12747 0.00001 0.00018 -0.00029 -0.00011 1.12735 D55 -0.97159 0.00001 0.00003 -0.00021 -0.00018 -0.97177 D56 -3.06648 0.00001 0.00016 -0.00031 -0.00015 -3.06664 D57 -1.03909 -0.00001 0.00031 -0.00042 -0.00011 -1.03920 D58 -3.13815 -0.00001 0.00016 -0.00034 -0.00017 -3.13832 D59 1.05014 -0.00001 0.00029 -0.00044 -0.00015 1.05000 D60 -3.11155 -0.00000 -0.00002 -0.00017 -0.00020 -3.11174 D61 1.07258 -0.00000 -0.00017 -0.00009 -0.00026 1.07231 D62 -1.02231 -0.00000 -0.00004 -0.00019 -0.00024 -1.02255 D63 1.84754 0.00001 -0.00127 0.00042 -0.00086 1.84668 D64 -1.28689 0.00001 -0.00180 0.00094 -0.00086 -1.28775 D65 -2.27450 0.00001 -0.00135 0.00049 -0.00086 -2.27537 D66 0.87426 0.00001 -0.00188 0.00101 -0.00087 0.87339 D67 -0.18405 0.00001 -0.00115 0.00032 -0.00083 -0.18489 D68 2.96471 0.00001 -0.00168 0.00084 -0.00084 2.96387 D69 0.00598 -0.00000 0.00033 -0.00019 0.00013 0.00611 D70 3.13913 0.00000 0.00017 0.00001 0.00018 3.13931 D71 -3.13605 -0.00001 0.00002 -0.00008 -0.00006 -3.13611 D72 -0.00290 -0.00000 -0.00014 0.00012 -0.00002 -0.00291 D73 -3.14114 -0.00000 -0.00029 0.00016 -0.00013 -3.14127 D74 0.00700 0.00000 -0.00052 0.00041 -0.00010 0.00690 D75 0.00088 0.00000 0.00001 0.00005 0.00006 0.00094 D76 -3.13417 0.00001 -0.00021 0.00030 0.00009 -3.13408 D77 3.13602 0.00001 0.00003 0.00001 0.00005 3.13607 D78 -0.00254 0.00001 -0.00002 0.00005 0.00002 -0.00251 D79 0.00275 -0.00000 0.00019 -0.00019 -0.00000 0.00275 D80 -3.13581 -0.00000 0.00013 -0.00015 -0.00002 -3.13583 D81 0.00111 -0.00000 0.00005 -0.00013 -0.00008 0.00103 D82 -3.14089 0.00000 0.00002 0.00006 0.00008 -3.14081 D83 3.13603 -0.00001 0.00028 -0.00039 -0.00011 3.13591 D84 -0.00597 -0.00000 0.00025 -0.00020 0.00005 -0.00592 D85 0.00395 0.00000 0.00018 -0.00010 0.00008 0.00403 D86 -3.13588 -0.00001 -0.00047 -0.00006 -0.00053 -3.13641 D87 3.14074 0.00001 0.00018 0.00018 0.00036 3.14110 D88 0.00091 -0.00000 -0.00047 0.00021 -0.00025 0.00066 D89 -3.03779 -0.00002 -0.00286 -0.00061 -0.00347 -3.04126 D90 0.10387 -0.00002 -0.00279 -0.00084 -0.00363 0.10024 D91 0.10878 -0.00002 -0.00286 -0.00090 -0.00376 0.10502 D92 -3.03274 -0.00003 -0.00279 -0.00113 -0.00392 -3.03666 D93 -3.14147 -0.00000 -0.00007 0.00002 -0.00005 -3.14152 D94 -0.00055 0.00000 -0.00012 0.00009 -0.00002 -0.00057 D95 -0.00294 0.00000 -0.00001 -0.00001 -0.00003 -0.00296 D96 3.13799 0.00000 -0.00006 0.00005 -0.00000 3.13798 D97 3.13962 0.00000 -0.00004 0.00013 0.00009 3.13971 D98 -0.00129 0.00000 0.00000 0.00006 0.00007 -0.00123 D99 -0.00157 -0.00000 -0.00001 -0.00006 -0.00007 -0.00164 D100 3.14070 -0.00000 0.00004 -0.00013 -0.00009 3.14061 D101 -3.13780 -0.00001 -0.00005 -0.00023 -0.00028 -3.13808 D102 0.01167 -0.00001 -0.00034 -0.00019 -0.00052 0.01114 D103 0.00372 -0.00000 -0.00012 0.00000 -0.00012 0.00360 D104 -3.13000 -0.00000 -0.00041 0.00004 -0.00036 -3.13036 D105 3.13886 0.00000 0.00006 0.00019 0.00025 3.13911 D106 -0.00078 0.00000 0.00008 0.00015 0.00023 -0.00055 D107 -0.00267 0.00000 0.00013 -0.00003 0.00009 -0.00257 D108 3.14088 -0.00000 0.00015 -0.00008 0.00007 3.14095 D109 -0.00236 0.00000 0.00004 0.00001 0.00005 -0.00231 D110 -3.13993 0.00000 -0.00007 0.00003 -0.00004 -3.13997 D111 3.13146 0.00000 0.00032 -0.00003 0.00029 3.13175 D112 -0.00611 0.00000 0.00021 -0.00001 0.00020 -0.00591 D113 0.00028 0.00000 -0.00006 0.00005 -0.00000 0.00028 D114 -3.14029 -0.00000 -0.00008 -0.00002 -0.00010 -3.14038 D115 3.13988 0.00000 -0.00007 0.00010 0.00002 3.13991 D116 -0.00068 -0.00000 -0.00009 0.00002 -0.00007 -0.00075 D117 -0.00009 0.00000 0.00004 0.00001 0.00004 -0.00005 D118 -3.13983 0.00000 -0.00000 0.00003 0.00003 -3.13980 D119 3.13750 0.00000 0.00015 -0.00001 0.00013 3.13763 D120 -0.00225 0.00000 0.00011 0.00002 0.00012 -0.00213 D121 0.00112 -0.00000 -0.00003 -0.00004 -0.00007 0.00106 D122 3.14087 -0.00000 0.00001 -0.00007 -0.00005 3.14081 D123 -3.14149 0.00000 -0.00001 0.00004 0.00003 -3.14146 D124 -0.00175 0.00000 0.00003 0.00001 0.00004 -0.00171 Item Value Threshold Converged? Maximum Force 0.000082 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.019045 0.000006 NO RMS Displacement 0.003018 0.000004 NO Predicted change in Energy=-3.667910D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742830 -1.566986 2.605868 2 9 0 -3.557457 -0.939475 1.735568 3 9 0 -6.923790 -0.957390 -1.506346 4 8 0 -0.781220 0.311727 -1.214924 5 7 0 -2.181569 1.986766 0.806609 6 7 0 1.562672 -1.046066 0.239708 7 7 0 -1.972275 2.726584 -0.303139 8 7 0 -3.794937 3.458491 0.798208 9 7 0 8.654053 0.780331 -1.746982 10 6 0 -1.502044 -0.185823 -0.115535 11 6 0 -0.864322 -1.547715 0.275307 12 6 0 -1.374796 0.813996 1.053387 13 6 0 -2.967729 -0.396742 -0.486177 14 6 0 -0.772562 -2.476463 -0.932132 15 6 0 0.490913 -1.365585 0.891838 16 6 0 -3.929472 -0.765999 0.446749 17 6 0 -3.406137 -0.225229 -1.796366 18 6 0 2.655286 -0.935638 1.067950 19 6 0 -5.260915 -0.960667 0.139551 20 6 0 -4.733341 -0.410735 -2.158009 21 6 0 -3.277303 2.426526 1.438946 22 6 0 2.395603 -1.181044 2.388939 23 6 0 -5.637793 -0.775514 -1.178598 24 6 0 3.951308 -0.573152 0.485150 25 6 0 -2.964822 3.596334 -0.259884 26 6 0 5.123369 -0.559278 1.248463 27 6 0 4.022625 -0.231607 -0.869235 28 6 0 6.333166 -0.210738 0.680487 29 6 0 5.227874 0.117603 -1.448365 30 6 0 6.391871 0.130537 -0.674829 31 6 0 7.639920 0.489170 -1.266418 32 1 0 -1.520467 -1.986975 1.027596 33 1 0 -0.331283 1.112884 1.135404 34 1 0 -1.698622 0.380844 1.994645 35 1 0 -0.095149 -2.054071 -1.669789 36 1 0 -1.752474 -2.610813 -1.387062 37 1 0 -0.394857 -3.450740 -0.627357 38 1 0 -1.017664 1.249686 -1.306125 39 1 0 -2.676747 0.054753 -2.541511 40 1 0 -5.973034 -1.242262 0.899531 41 1 0 -5.066653 -0.276788 -3.176092 42 1 0 -3.646510 1.975185 2.344586 43 1 0 3.070078 -1.155629 3.227278 44 1 0 -3.085269 4.354141 -1.015629 45 1 0 5.095395 -0.829397 2.294543 46 1 0 3.116640 -0.243660 -1.456411 47 1 0 7.234176 -0.203904 1.276401 48 1 0 5.275033 0.381344 -2.495011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432117 0.000000 3 F 8.721179 4.673598 0.000000 4 O 4.522250 4.240095 6.279072 0.000000 5 N 4.941518 3.364361 6.042059 2.975454 0.000000 6 N 2.557774 5.335230 8.664675 3.074636 4.851678 7 N 5.853961 4.484320 6.287835 2.842798 1.350065 8 N 7.008165 4.503015 5.882235 4.799720 2.183804 9 N 9.329772 12.814323 15.676313 9.461874 11.197634 10 C 3.788549 2.866931 5.650221 1.405632 2.456063 11 C 2.831046 3.123347 6.343495 2.384370 3.809197 12 C 3.544519 2.881674 6.362497 2.397883 1.444705 13 C 4.969755 2.361883 4.123771 2.411187 2.823199 14 C 3.954871 4.151458 6.361990 2.802508 4.992889 15 C 1.744111 4.157253 7.803571 2.978279 4.288086 16 C 5.209010 1.352606 3.580104 3.719428 3.280607 17 C 6.196281 3.606605 3.604726 2.741639 3.628769 18 C 2.534024 6.248512 9.918980 4.310105 5.657200 19 C 6.518842 2.334414 2.339688 4.849872 4.314476 20 C 7.349822 4.101489 2.349801 4.126817 4.587866 21 C 5.785440 3.390640 5.781219 4.212580 1.339355 22 C 1.711043 5.993678 10.103185 5.030746 5.786994 23 C 7.460627 3.584277 1.339510 4.976918 4.849404 24 C 3.972340 7.620978 11.062615 5.105888 6.653473 25 C 6.972740 4.990653 6.161452 4.058185 2.083651 26 C 4.695439 8.702791 12.364526 6.456865 7.748529 27 C 4.961514 8.046348 10.988934 4.846818 6.798651 28 C 6.066165 9.973399 13.456843 7.381060 8.794637 29 C 6.276166 9.404089 12.199258 6.016759 7.967341 30 C 6.749535 10.292914 13.385882 7.195677 8.896298 31 C 8.172651 11.680505 14.637341 8.423167 10.148984 32 H 2.791030 2.397459 6.056138 3.295363 4.034416 33 H 3.240014 3.870475 7.397704 2.523557 2.072519 34 H 3.182503 2.294696 6.430411 3.338823 2.055153 35 H 4.384143 4.982606 6.918074 2.504915 5.178229 36 H 4.822821 3.975192 5.430520 3.084511 5.112147 37 H 3.911087 4.678879 7.043890 3.827620 5.900430 38 H 5.131927 4.527127 6.308217 0.971592 2.522222 39 H 6.388979 4.478566 4.487023 2.327851 3.897151 40 H 6.936848 2.574033 2.602562 5.817279 4.981011 41 H 8.297335 5.180852 2.588480 4.749470 5.413806 42 H 5.646375 2.978939 5.845531 4.862828 2.124044 43 H 2.443654 6.796774 11.060013 6.059603 6.581343 44 H 7.926495 5.984515 6.571712 4.657196 3.121168 45 H 4.425582 8.671587 12.606504 6.939245 7.943483 46 H 4.887563 7.430778 10.065889 3.944627 6.177950 47 H 6.764839 10.826414 14.448509 8.409468 9.678636 48 H 7.096184 9.882067 12.311822 6.190450 8.311377 6 7 8 9 10 6 N 0.000000 7 N 5.198405 0.000000 8 N 7.021889 2.251833 0.000000 9 N 7.587513 10.899148 12.985680 0.000000 10 C 3.202920 2.956084 4.401512 10.331573 0.000000 11 C 2.478551 4.453291 5.824434 10.005444 1.553769 12 C 3.570801 2.419739 3.593821 10.412541 1.543440 13 C 4.633904 3.283230 4.146895 11.749083 1.526465 14 C 2.978684 5.376490 6.881316 10.006586 2.538899 15 C 1.294617 4.923526 6.453602 8.843370 2.525572 16 C 5.503176 4.073217 4.241219 12.866573 2.558354 17 C 5.432166 3.605397 4.522474 12.102139 2.540141 18 C 1.375494 6.058554 7.809386 6.844969 4.387055 19 C 6.824856 4.960540 4.702327 14.149786 3.846370 20 C 6.767013 4.572396 4.958904 13.446557 3.829303 21 C 6.076382 2.197269 1.320394 12.458625 3.520273 22 C 2.308936 6.449434 7.898006 7.753775 4.738619 23 C 7.343805 5.144623 5.023015 14.387515 4.310714 24 C 2.447340 6.826309 8.738219 5.378675 5.499991 25 C 6.503820 1.320411 1.351907 12.047390 4.057742 26 C 3.732709 7.971984 9.791904 4.820060 6.774663 27 C 2.818593 6.708963 8.804060 4.821264 5.576032 28 C 4.863094 8.864296 10.772910 3.501620 7.875582 29 C 4.199694 7.743415 9.880270 3.502440 6.867336 30 C 5.053904 8.765646 10.817402 2.586351 7.920025 31 C 6.446574 9.916059 11.993144 1.159389 9.238813 32 H 3.318407 4.918600 5.905839 10.903079 2.133362 33 H 3.008388 2.714091 4.196722 9.442193 2.149923 34 H 3.968868 3.295026 3.911254 11.015319 2.193766 35 H 2.722247 5.314697 7.082922 9.197192 2.808097 36 H 4.010612 5.450781 6.766351 10.951037 2.749558 37 H 3.219655 6.383785 7.831364 10.051781 3.485328 38 H 3.783941 2.024473 4.125565 9.693129 1.926868 39 H 5.188415 3.556020 4.897909 11.381774 2.706135 40 H 7.567081 5.762311 5.181839 15.001553 4.704909 41 H 7.497161 5.181630 5.600414 13.835376 4.699119 42 H 6.379188 3.221508 2.147908 13.018159 3.914190 43 H 3.348112 7.277413 8.620842 7.724765 5.746235 44 H 7.234740 2.096506 2.143787 12.293034 4.891630 45 H 4.092606 8.327359 9.983136 5.620427 7.053287 46 H 2.436286 6.004119 8.158377 5.638789 4.809734 47 H 5.826657 9.789864 11.631128 3.482185 8.846432 48 H 4.826781 7.926407 10.128104 3.483750 7.205024 11 12 13 14 15 11 C 0.000000 12 C 2.538439 0.000000 13 C 2.515735 2.524595 0.000000 14 C 1.526074 3.889999 3.056612 0.000000 15 C 1.499981 2.873593 3.847049 2.481388 0.000000 16 C 3.167905 3.064435 1.389839 3.846178 4.483014 17 C 3.535764 3.650674 1.392196 3.570809 4.869686 18 C 3.659311 4.393517 5.858671 4.257300 2.213680 19 C 4.437690 4.368804 2.443000 4.857104 5.814931 20 C 4.709890 4.805502 2.431584 4.632254 6.124225 21 C 4.792821 2.523577 3.431148 5.994584 5.373907 22 C 3.902435 4.469876 6.135695 4.769160 2.429653 23 C 5.049372 5.067685 2.784269 5.159888 6.495838 24 C 4.917733 5.533034 6.989111 5.286419 3.573189 25 C 5.582095 3.463275 3.999484 6.491286 6.155421 26 C 6.146258 6.644553 8.276550 6.572107 4.715609 27 C 5.188869 5.824252 7.002789 5.295011 4.106126 28 C 7.331815 7.784717 9.375626 7.630558 5.959049 29 C 6.546692 7.094997 8.267906 6.557507 5.487732 30 C 7.508104 7.985923 9.376339 7.628352 6.286027 31 C 8.879636 9.314081 10.673136 8.926173 7.694575 32 H 1.090603 2.804875 2.629623 2.153949 2.109551 33 H 2.846522 1.088568 3.443740 4.165674 2.622620 34 H 2.715054 1.085565 2.893052 4.193783 3.010026 35 H 2.152074 4.156801 3.521277 1.086941 2.716508 36 H 2.163900 4.222291 2.681520 1.088687 3.431729 37 H 2.157939 4.687553 3.995812 1.088469 2.727712 38 H 3.217126 2.425833 2.680633 3.752884 3.734500 39 H 3.713119 3.898053 2.124363 3.552897 4.882552 40 H 5.155764 5.039411 3.415691 5.650058 6.465127 41 H 5.584533 5.719100 3.414017 5.321010 6.972809 42 H 4.943007 2.859413 3.754997 6.230059 5.512666 43 H 4.934305 5.325611 7.128869 5.814738 3.485750 44 H 6.436694 4.442879 4.781738 7.211986 7.010190 45 H 6.333365 6.790035 8.540115 6.896170 4.843174 46 H 4.532931 5.252686 6.163143 4.515104 3.696949 47 H 8.270047 8.671808 10.354841 8.611039 6.853392 48 H 7.006255 7.549738 8.519622 6.868992 6.116397 16 17 18 19 20 16 C 0.000000 17 C 2.365983 0.000000 18 C 6.616170 6.741649 0.000000 19 C 1.380220 2.780080 7.970495 0.000000 20 C 2.749033 1.388045 8.079241 2.420650 0.000000 21 C 3.406170 4.185169 6.829158 4.134758 4.807097 22 C 6.629551 7.217378 1.368456 7.983144 8.490580 23 C 2.358008 2.380071 8.593472 1.383414 1.382152 24 C 7.883233 7.710925 1.466535 9.226845 9.079416 25 C 4.523255 4.142449 7.340813 5.118384 4.773588 26 C 9.090623 9.062839 2.503132 10.451037 10.429806 27 C 8.077948 7.486395 2.473451 9.366605 8.852116 28 C 10.280307 10.049330 3.768609 11.630896 11.426489 29 C 9.393040 8.647820 3.749583 10.662966 10.000427 30 C 10.420741 9.868403 4.258648 11.732066 11.236687 31 C 11.762705 11.081813 5.685590 13.057960 12.437940 32 H 2.762512 3.825475 4.306257 3.979055 4.791155 33 H 4.117210 4.454273 3.622235 5.439909 5.704919 34 H 2.947528 4.201748 4.642026 4.234496 5.203907 35 H 4.565183 3.784617 4.038688 5.581611 4.944869 36 H 3.391979 2.931406 5.316168 4.166856 3.784213 37 H 4.566732 4.564900 4.301532 5.519704 5.514251 38 H 3.951479 2.849652 4.889012 4.998082 4.158000 39 H 3.342552 1.079649 6.514573 3.859676 2.143206 40 H 2.146621 3.858908 8.635409 1.078878 3.402474 41 H 3.828510 2.159541 8.835967 3.391006 1.079598 42 H 3.346034 4.695432 7.057997 4.010949 5.210296 43 H 7.541675 8.248879 2.209785 8.886929 9.510496 44 H 5.391388 4.656515 8.079420 5.857906 5.169644 45 H 9.212306 9.453919 2.733121 10.578959 10.798358 46 H 7.317278 6.531656 2.657833 8.558307 7.883042 47 H 11.208538 11.075134 4.641672 12.569504 12.452285 48 H 9.731047 8.730335 4.614348 10.942949 10.045323 21 22 23 24 25 21 C 0.000000 22 C 6.789618 0.000000 23 C 4.761986 8.799274 0.000000 24 C 7.884200 2.532620 9.734468 0.000000 25 C 2.086173 7.653350 5.205945 8.110028 0.000000 26 C 8.917544 3.021255 11.033585 1.398774 9.217541 27 C 8.104462 3.763552 9.680662 1.398605 7.990548 28 C 9.994575 4.400534 12.127614 2.417178 10.091119 29 C 9.273927 4.942989 10.905648 2.417694 8.979662 30 C 10.160341 5.203564 12.074251 2.792325 9.986573 31 C 11.413067 6.607125 13.338096 4.219286 11.096312 32 H 4.768089 4.223552 4.825691 5.677453 5.909070 33 H 3.239880 3.777481 6.089310 4.648240 3.879418 34 H 2.643076 4.399732 5.188805 5.925403 4.126202 35 H 6.313960 4.841415 5.709367 4.817749 6.492298 36 H 5.973793 5.788693 4.302032 6.339588 6.424095 37 H 6.864427 4.694276 5.911774 5.329854 7.510061 38 H 3.745175 5.586800 5.046116 5.587673 3.223787 39 H 4.672260 7.180896 3.363729 7.313416 4.222749 40 H 4.584533 8.500363 2.156121 9.955500 5.814258 41 H 5.639881 9.352674 2.136566 9.737359 5.284226 42 H 1.077129 6.816956 4.893299 8.226687 3.142624 43 H 7.504612 1.076278 9.766434 2.938557 8.435726 44 H 3.126902 8.501136 5.731954 8.720320 1.077000 45 H 9.024142 2.724232 11.281264 2.156038 9.543547 46 H 7.509693 4.023095 8.774972 2.138900 7.291187 47 H 10.836824 5.060072 13.116453 3.397005 10.991885 48 H 9.633340 5.880913 11.052648 3.397745 9.122893 26 27 28 29 30 26 C 0.000000 27 C 2.409077 0.000000 28 C 1.381190 2.782207 0.000000 29 C 2.782441 1.382015 2.421052 0.000000 30 C 2.404994 2.404635 1.398856 1.397646 0.000000 31 C 3.709030 3.709730 2.447022 2.447270 1.426962 32 H 6.799093 6.115975 8.059470 7.489976 8.365836 33 H 5.706325 4.978227 6.809832 6.210529 7.031554 34 H 6.926773 6.427252 8.160062 7.739507 8.523194 35 H 6.163079 4.573656 7.088365 5.753241 6.916928 36 H 7.644083 6.267418 8.684049 7.494883 8.622798 37 H 6.506157 5.471332 7.581185 6.709861 7.673818 38 H 6.892791 5.271586 7.753333 6.348904 7.520122 39 H 8.693834 6.910868 9.572372 7.980097 9.259054 40 H 11.122877 10.201135 12.351299 11.524851 12.540098 41 H 11.112743 9.377559 12.034677 10.445950 11.735417 42 H 9.194334 8.603151 10.350914 9.828112 10.643716 43 H 2.913305 4.306110 4.245787 5.304606 5.283463 44 H 9.831050 8.460064 10.602918 9.340442 10.381289 45 H 1.080754 3.393770 2.126027 3.863123 3.379274 46 H 3.382739 1.079690 3.861795 2.141935 3.387925 47 H 2.140695 3.862457 1.080267 3.398965 2.151424 48 H 3.862820 2.141818 3.399117 1.080394 2.150184 31 32 33 34 35 31 C 0.000000 32 H 9.762504 0.000000 33 H 8.348524 3.321883 0.000000 34 H 9.892150 2.563882 1.773075 0.000000 35 H 8.152428 3.051544 4.237272 4.682736 0.000000 36 H 9.891487 2.504710 4.716835 4.515401 1.771051 37 H 8.971563 2.479612 4.892651 4.822420 1.768382 38 H 8.691014 4.021821 2.539862 3.480470 3.449362 39 H 10.404239 4.271319 4.487822 4.651857 3.445531 40 H 13.892505 4.516231 6.118145 4.701526 6.466063 41 H 12.872084 5.759442 6.553161 6.205855 5.490313 42 H 11.942826 4.685428 3.632687 2.541388 6.705392 43 H 6.616807 5.157794 4.592531 5.159518 5.899757 44 H 11.403095 6.843474 4.766249 5.174131 7.101685 45 H 4.570959 6.834820 5.879191 6.907480 6.645111 46 H 4.586197 5.541859 4.521713 5.957058 3.693062 47 H 2.666628 8.937842 7.680493 8.980684 8.113086 48 H 2.667163 8.012273 6.719066 8.293906 5.954083 36 37 38 39 40 36 H 0.000000 37 H 1.767980 0.000000 38 H 3.930643 4.789846 0.000000 39 H 3.048323 4.599944 2.388849 0.000000 40 H 4.991449 6.190704 5.969122 4.938474 0.000000 41 H 4.430811 6.196427 4.713938 2.494848 4.285367 42 H 6.208377 6.989017 4.556849 5.338769 4.225265 43 H 6.831303 5.668467 6.561015 8.232250 9.338296 44 H 7.101049 8.264699 3.741259 4.580387 6.582306 45 H 7.976275 6.749207 7.393029 9.196484 11.163630 46 H 5.414471 4.827350 4.398310 5.901679 9.442978 47 H 9.677144 8.506961 8.767852 10.624017 13.253324 48 H 7.717928 7.093706 6.462624 7.958620 11.860777 41 42 43 44 45 41 H 0.000000 42 H 6.129117 0.000000 43 H 10.391434 7.462821 0.000000 44 H 5.480784 4.155174 9.286987 0.000000 45 H 11.554239 9.180909 2.253515 10.234723 0.000000 46 H 8.362098 8.069142 4.771876 7.732899 4.281146 47 H 13.082064 11.148039 4.695894 11.511738 2.449947 48 H 10.384964 10.274043 6.322081 9.373705 4.943480 46 47 48 46 H 0.000000 47 H 4.942059 0.000000 48 H 2.475476 4.290024 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897177 0.0621838 0.0603914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1709165330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.1310923552 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000092 -0.000190 -0.000128 Rot= 1.000000 -0.000021 -0.000006 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.33D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3459 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-15 for 1458 485. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595556 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009299 0.000001599 -0.000040024 2 9 0.000004595 -0.000014039 -0.000010595 3 9 -0.000050221 -0.000006495 -0.000018230 4 8 -0.000002229 0.000026576 -0.000007152 5 7 -0.000062793 0.000058339 0.000015058 6 7 0.000022927 0.000039325 -0.000012295 7 7 0.000012080 0.000001326 -0.000014567 8 7 -0.000026045 0.000016912 -0.000001022 9 7 -0.000005537 0.000001515 0.000007032 10 6 -0.000033897 -0.000056172 0.000037503 11 6 -0.000000929 0.000021548 -0.000028666 12 6 0.000017589 -0.000034179 -0.000009776 13 6 0.000024852 0.000006733 -0.000036657 14 6 0.000004402 0.000014300 0.000030728 15 6 -0.000013656 -0.000032278 0.000035603 16 6 0.000026625 0.000007637 0.000004528 17 6 0.000025237 0.000003258 0.000036181 18 6 0.000021750 0.000021321 -0.000011829 19 6 -0.000063812 -0.000010374 -0.000037322 20 6 -0.000022558 0.000003048 -0.000009584 21 6 0.000043191 -0.000040786 -0.000002605 22 6 -0.000013851 -0.000027906 0.000004383 23 6 0.000084361 0.000003174 0.000057419 24 6 -0.000029786 -0.000001984 -0.000034504 25 6 0.000023517 -0.000026107 0.000012968 26 6 -0.000015893 0.000012809 -0.000011135 27 6 -0.000005964 -0.000034671 0.000079265 28 6 0.000007312 0.000007863 -0.000037045 29 6 0.000030231 0.000013258 -0.000011785 30 6 -0.000009485 -0.000008243 0.000034008 31 6 0.000023981 0.000017244 -0.000022324 32 1 0.000002033 0.000008024 0.000004480 33 1 0.000006103 -0.000008196 -0.000012848 34 1 -0.000001594 0.000010384 0.000022570 35 1 -0.000005145 0.000002552 -0.000002428 36 1 -0.000012481 -0.000002479 -0.000015636 37 1 0.000004430 -0.000006272 -0.000003281 38 1 0.000002151 0.000001836 0.000002244 39 1 -0.000004942 -0.000001699 -0.000011672 40 1 0.000009829 -0.000002206 -0.000002120 41 1 0.000006100 0.000001659 0.000006612 42 1 -0.000006247 0.000004033 0.000010052 43 1 -0.000009574 -0.000009992 -0.000002253 44 1 -0.000006584 0.000002520 0.000009081 45 1 0.000003756 0.000005971 0.000002009 46 1 -0.000010738 0.000005448 -0.000009021 47 1 -0.000003379 0.000001429 -0.000005061 48 1 0.000000988 0.000002437 0.000009713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084361 RMS 0.000022940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056477 RMS 0.000012307 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= -4.28D-07 DEPred=-3.67D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 8.62D-03 DXMaxT set to 4.92D-01 ITU= 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00137 0.00386 0.00416 0.00550 0.00689 Eigenvalues --- 0.00815 0.01095 0.01324 0.01549 0.01736 Eigenvalues --- 0.01748 0.01768 0.01815 0.01846 0.02031 Eigenvalues --- 0.02109 0.02121 0.02181 0.02187 0.02216 Eigenvalues --- 0.02223 0.02225 0.02227 0.02241 0.02255 Eigenvalues --- 0.02260 0.02284 0.02288 0.02314 0.02320 Eigenvalues --- 0.02331 0.02405 0.02473 0.02524 0.02577 Eigenvalues --- 0.02621 0.02932 0.04003 0.04913 0.05133 Eigenvalues --- 0.05513 0.05677 0.05751 0.05924 0.06147 Eigenvalues --- 0.06581 0.07933 0.08074 0.09278 0.12796 Eigenvalues --- 0.15489 0.15810 0.15975 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16006 Eigenvalues --- 0.16007 0.16046 0.16169 0.16514 0.16850 Eigenvalues --- 0.17979 0.19108 0.19507 0.22018 0.22388 Eigenvalues --- 0.22467 0.22823 0.23316 0.23570 0.24168 Eigenvalues --- 0.24437 0.24590 0.24802 0.24990 0.24991 Eigenvalues --- 0.25056 0.25451 0.25777 0.25926 0.26465 Eigenvalues --- 0.27890 0.28131 0.29513 0.30191 0.30741 Eigenvalues --- 0.31559 0.32568 0.33406 0.34337 0.34919 Eigenvalues --- 0.34975 0.35062 0.35136 0.35305 0.35887 Eigenvalues --- 0.35914 0.35933 0.35958 0.36024 0.36080 Eigenvalues --- 0.36168 0.36268 0.36385 0.36438 0.36502 Eigenvalues --- 0.36664 0.40771 0.41597 0.42150 0.42897 Eigenvalues --- 0.43471 0.44906 0.45975 0.46110 0.46801 Eigenvalues --- 0.47317 0.47732 0.48045 0.48176 0.48386 Eigenvalues --- 0.48858 0.49190 0.49690 0.51846 0.52987 Eigenvalues --- 0.53512 0.53796 0.55717 0.58030 0.61123 Eigenvalues --- 0.64146 0.65916 1.28960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-7.37905639D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.56459 -1.08831 -0.44294 -0.01170 -0.01888 RFO-DIIS coefs: -0.07814 0.04729 0.11114 -0.04892 -0.03414 Iteration 1 RMS(Cart)= 0.00513006 RMS(Int)= 0.00001083 Iteration 2 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29589 -0.00004 0.00037 -0.00023 0.00014 3.29604 R2 3.23340 -0.00002 -0.00028 0.00012 -0.00016 3.23324 R3 2.55606 -0.00001 0.00000 0.00001 0.00001 2.55607 R4 2.53131 0.00005 0.00005 0.00001 0.00006 2.53136 R5 2.65626 0.00002 -0.00007 0.00004 -0.00003 2.65623 R6 1.83604 -0.00000 -0.00003 0.00002 -0.00001 1.83603 R7 2.55125 0.00000 -0.00021 0.00015 -0.00006 2.55119 R8 2.73010 0.00003 0.00006 0.00001 0.00006 2.73016 R9 2.53101 -0.00003 0.00001 -0.00005 -0.00004 2.53097 R10 2.44647 0.00003 0.00003 -0.00002 0.00001 2.44648 R11 2.59931 0.00000 0.00019 -0.00006 0.00013 2.59944 R12 2.49522 -0.00001 0.00003 -0.00007 -0.00003 2.49518 R13 2.49518 0.00002 0.00013 -0.00007 0.00005 2.49524 R14 2.55473 0.00001 0.00013 -0.00004 0.00009 2.55482 R15 2.19093 -0.00001 0.00009 -0.00006 0.00003 2.19095 R16 2.93620 -0.00003 0.00008 -0.00002 0.00006 2.93625 R17 2.91668 -0.00000 -0.00008 -0.00002 -0.00011 2.91657 R18 2.88460 -0.00003 -0.00007 -0.00003 -0.00009 2.88451 R19 2.88386 -0.00002 -0.00015 0.00006 -0.00009 2.88377 R20 2.83455 -0.00000 -0.00009 0.00006 -0.00002 2.83453 R21 2.06094 0.00000 -0.00011 0.00005 -0.00006 2.06088 R22 2.05710 0.00000 -0.00006 0.00006 -0.00000 2.05709 R23 2.05142 0.00001 0.00001 0.00002 0.00003 2.05145 R24 2.62642 -0.00000 -0.00017 0.00009 -0.00008 2.62633 R25 2.63087 -0.00003 0.00020 -0.00014 0.00006 2.63093 R26 2.05402 -0.00000 0.00006 -0.00007 -0.00001 2.05401 R27 2.05732 0.00002 -0.00007 0.00008 0.00001 2.05733 R28 2.05691 0.00001 -0.00000 0.00002 0.00002 2.05692 R29 2.60824 0.00003 0.00002 0.00005 0.00007 2.60831 R30 2.62302 0.00001 -0.00011 0.00006 -0.00005 2.62297 R31 2.04024 0.00000 -0.00001 0.00002 0.00000 2.04025 R32 2.58601 0.00001 -0.00003 0.00002 -0.00001 2.58600 R33 2.77135 -0.00002 -0.00007 0.00003 -0.00004 2.77131 R34 2.61427 -0.00004 -0.00005 -0.00003 -0.00009 2.61419 R35 2.03878 -0.00001 0.00001 -0.00002 -0.00001 2.03877 R36 2.61189 -0.00000 0.00013 -0.00007 0.00006 2.61195 R37 2.04014 -0.00001 0.00001 -0.00002 -0.00001 2.04013 R38 2.03548 0.00000 -0.00007 0.00006 -0.00000 2.03548 R39 2.03387 -0.00001 -0.00001 -0.00001 -0.00002 2.03385 R40 2.64330 -0.00000 0.00012 -0.00006 0.00006 2.64335 R41 2.64298 -0.00006 -0.00000 -0.00007 -0.00008 2.64290 R42 2.03524 0.00000 -0.00003 0.00002 -0.00000 2.03523 R43 2.61007 0.00002 0.00008 -0.00004 0.00004 2.61011 R44 2.04233 0.00000 -0.00012 0.00008 -0.00004 2.04229 R45 2.61163 0.00003 0.00001 0.00004 0.00005 2.61168 R46 2.04032 0.00001 -0.00005 0.00004 -0.00001 2.04031 R47 2.64346 -0.00004 0.00000 -0.00005 -0.00005 2.64341 R48 2.04141 -0.00001 -0.00005 0.00002 -0.00003 2.04138 R49 2.64117 -0.00001 0.00008 -0.00008 -0.00001 2.64116 R50 2.04165 -0.00001 -0.00006 0.00002 -0.00004 2.04161 R51 2.69657 0.00003 -0.00013 0.00013 -0.00001 2.69656 A1 1.55967 0.00001 -0.00013 0.00011 -0.00002 1.55965 A2 1.86538 0.00000 -0.00001 0.00007 0.00006 1.86544 A3 2.09287 -0.00003 -0.00008 -0.00004 -0.00013 2.09274 A4 1.91238 0.00002 -0.00008 0.00016 0.00009 1.91247 A5 2.26888 0.00001 0.00030 -0.00015 0.00015 2.26903 A6 1.95423 -0.00001 -0.00013 0.00015 0.00001 1.95424 A7 1.79005 -0.00002 0.00001 -0.00003 -0.00002 1.79002 A8 1.79135 -0.00001 -0.00035 0.00032 -0.00002 1.79132 A9 1.87184 0.00002 -0.00030 0.00025 -0.00004 1.87180 A10 1.89734 -0.00003 0.00007 -0.00024 -0.00017 1.89717 A11 1.92985 -0.00001 0.00028 -0.00020 0.00008 1.92993 A12 1.92138 0.00001 0.00028 -0.00009 0.00020 1.92158 A13 1.91140 -0.00001 -0.00024 0.00022 -0.00002 1.91138 A14 1.93110 0.00002 -0.00010 0.00006 -0.00004 1.93106 A15 1.93809 -0.00000 0.00009 -0.00000 0.00009 1.93817 A16 1.94743 0.00000 0.00001 0.00002 0.00003 1.94746 A17 1.85418 -0.00000 -0.00024 0.00015 -0.00009 1.85409 A18 1.92280 0.00000 -0.00031 0.00029 -0.00002 1.92277 A19 1.91434 -0.00000 0.00013 -0.00014 -0.00001 1.91433 A20 1.88490 -0.00001 0.00035 -0.00034 0.00000 1.88490 A21 1.92885 -0.00001 -0.00013 -0.00002 -0.00015 1.92869 A22 1.90213 0.00001 -0.00021 0.00012 -0.00010 1.90203 A23 1.88119 -0.00001 0.00020 -0.00014 0.00006 1.88124 A24 1.89015 -0.00002 0.00010 -0.00013 -0.00003 1.89012 A25 1.95369 0.00003 0.00022 0.00005 0.00027 1.95396 A26 1.90729 -0.00000 -0.00019 0.00014 -0.00006 1.90724 A27 2.13904 -0.00000 -0.00013 0.00009 -0.00005 2.13899 A28 2.11046 0.00001 0.00018 -0.00011 0.00007 2.11054 A29 2.03368 -0.00000 -0.00005 0.00002 -0.00002 2.03366 A30 1.91551 -0.00000 0.00030 -0.00020 0.00010 1.91561 A31 1.93008 0.00001 -0.00004 0.00010 0.00005 1.93013 A32 1.92204 0.00000 -0.00013 0.00007 -0.00006 1.92198 A33 1.90215 -0.00000 -0.00001 -0.00001 -0.00002 1.90214 A34 1.89821 0.00000 -0.00013 0.00005 -0.00008 1.89814 A35 1.89534 -0.00000 -0.00000 -0.00001 -0.00001 1.89534 A36 1.98664 0.00000 0.00007 -0.00010 -0.00003 1.98661 A37 2.11813 -0.00003 0.00005 -0.00009 -0.00004 2.11810 A38 2.17839 0.00002 -0.00011 0.00018 0.00007 2.17846 A39 2.07527 -0.00001 -0.00011 0.00007 -0.00004 2.07523 A40 2.04801 0.00000 -0.00001 -0.00002 -0.00002 2.04798 A41 2.15988 0.00001 0.00012 -0.00005 0.00007 2.15995 A42 2.12920 -0.00000 -0.00003 0.00000 -0.00002 2.12917 A43 2.05864 0.00001 0.00014 -0.00004 0.00011 2.05875 A44 2.09533 -0.00001 -0.00011 0.00003 -0.00008 2.09525 A45 1.99997 -0.00001 -0.00005 -0.00004 -0.00009 1.99988 A46 2.07435 -0.00001 0.00024 -0.00013 0.00011 2.07446 A47 2.20886 0.00002 -0.00019 0.00018 -0.00001 2.20885 A48 2.04428 -0.00001 -0.00007 0.00001 -0.00006 2.04423 A49 2.11386 0.00000 -0.00000 -0.00001 -0.00002 2.11384 A50 2.12504 0.00001 0.00007 -0.00000 0.00007 2.12511 A51 2.06729 0.00000 0.00001 0.00001 0.00002 2.06731 A52 2.12271 -0.00001 -0.00010 0.00004 -0.00005 2.12266 A53 2.09318 0.00000 0.00009 -0.00006 0.00003 2.09321 A54 1.92648 -0.00001 0.00024 -0.00029 -0.00004 1.92644 A55 2.14099 0.00001 -0.00042 0.00035 -0.00006 2.14093 A56 2.21570 -0.00001 0.00018 -0.00007 0.00011 2.21580 A57 1.92424 0.00000 0.00024 -0.00011 0.00013 1.92437 A58 2.10820 -0.00001 -0.00035 0.00012 -0.00024 2.10796 A59 2.25074 0.00001 0.00011 -0.00001 0.00011 2.25085 A60 2.06747 0.00000 0.00002 0.00001 0.00003 2.06750 A61 2.08368 -0.00001 -0.00004 -0.00001 -0.00005 2.08363 A62 2.13204 0.00001 0.00001 0.00000 0.00002 2.13205 A63 2.12479 0.00002 -0.00009 0.00013 0.00004 2.12483 A64 2.08318 -0.00000 0.00018 -0.00008 0.00010 2.08328 A65 2.07522 -0.00002 -0.00009 -0.00005 -0.00014 2.07508 A66 2.00429 0.00001 0.00017 -0.00016 0.00001 2.00430 A67 2.12299 -0.00000 -0.00004 0.00008 0.00003 2.12302 A68 2.15589 -0.00001 -0.00013 0.00008 -0.00004 2.15585 A69 2.10835 0.00001 0.00006 0.00001 0.00007 2.10842 A70 2.09905 -0.00000 0.00012 -0.00002 0.00010 2.09915 A71 2.07576 -0.00001 -0.00018 0.00001 -0.00017 2.07559 A72 2.10828 0.00001 0.00014 -0.00002 0.00012 2.10840 A73 2.07274 -0.00000 0.00015 -0.00009 0.00006 2.07280 A74 2.10217 -0.00001 -0.00029 0.00010 -0.00018 2.10198 A75 2.09064 0.00001 -0.00011 0.00011 0.00000 2.09065 A76 2.10054 -0.00000 -0.00006 0.00002 -0.00005 2.10050 A77 2.09199 -0.00001 0.00017 -0.00013 0.00004 2.09204 A78 2.09061 0.00001 -0.00015 0.00011 -0.00003 2.09058 A79 2.10100 -0.00000 -0.00002 0.00001 -0.00002 2.10098 A80 2.09158 -0.00000 0.00017 -0.00012 0.00005 2.09162 A81 2.09327 -0.00002 0.00014 -0.00016 -0.00002 2.09324 A82 2.09404 0.00001 -0.00010 0.00010 -0.00001 2.09404 A83 2.09587 0.00000 -0.00004 0.00007 0.00003 2.09590 A84 3.14145 -0.00001 -0.00061 0.00034 -0.00027 3.14118 A85 3.14182 0.00000 -0.00018 0.00061 0.00043 3.14225 D1 0.00566 -0.00000 0.00015 -0.00032 -0.00018 0.00549 D2 -3.12950 0.00000 -0.00008 0.00010 0.00003 -3.12947 D3 -0.00521 0.00000 -0.00022 0.00042 0.00020 -0.00501 D4 3.13534 0.00000 0.00094 0.00004 0.00097 3.13631 D5 -2.88329 -0.00000 -0.00081 0.00057 -0.00024 -2.88353 D6 -0.80633 -0.00000 -0.00060 0.00048 -0.00012 -0.80645 D7 1.31683 0.00001 -0.00050 0.00027 -0.00023 1.31660 D8 3.02636 -0.00000 0.00110 -0.00046 0.00065 3.02701 D9 0.01495 -0.00000 0.00007 -0.00026 -0.00019 0.01476 D10 -1.01325 0.00002 -0.00017 0.00048 0.00031 -1.01293 D11 1.06188 -0.00001 -0.00025 0.00038 0.00012 1.06200 D12 3.12996 -0.00001 -0.00049 0.00052 0.00003 3.12999 D13 1.96800 0.00002 0.00106 0.00027 0.00133 1.96933 D14 -2.24007 -0.00001 0.00098 0.00016 0.00114 -2.23893 D15 -0.17198 -0.00001 0.00074 0.00031 0.00105 -0.17093 D16 -0.02140 0.00000 -0.00007 0.00032 0.00025 -0.02115 D17 3.12574 0.00000 -0.00025 0.00032 0.00006 3.12580 D18 -3.01558 0.00000 -0.00120 0.00053 -0.00067 -3.01625 D19 0.13156 0.00001 -0.00138 0.00053 -0.00085 0.13071 D20 -0.00439 0.00000 -0.00003 0.00013 0.00010 -0.00429 D21 3.13052 -0.00000 0.00020 -0.00031 -0.00011 3.13040 D22 0.00022 0.00000 -0.00014 0.00021 0.00007 0.00028 D23 -3.13723 -0.00000 -0.00054 -0.00007 -0.00061 -3.13784 D24 -0.00413 -0.00000 -0.00005 0.00013 0.00008 -0.00405 D25 3.13205 0.00000 -0.00000 0.00012 0.00011 3.13217 D26 0.01742 -0.00000 0.00003 -0.00022 -0.00019 0.01723 D27 -3.13001 -0.00000 0.00022 -0.00022 0.00001 -3.13001 D28 -0.00814 0.00000 0.00002 0.00005 0.00007 -0.00808 D29 3.13898 0.00000 -0.00004 0.00007 0.00003 3.13900 D30 -0.91897 -0.00001 -0.00058 -0.00014 -0.00072 -0.91969 D31 1.23352 -0.00000 -0.00092 0.00025 -0.00067 1.23285 D32 -2.99949 -0.00001 -0.00064 -0.00006 -0.00070 -3.00019 D33 -2.98038 0.00001 -0.00065 0.00004 -0.00060 -2.98099 D34 -0.82790 0.00002 -0.00098 0.00044 -0.00055 -0.82845 D35 1.22228 0.00001 -0.00071 0.00012 -0.00058 1.22170 D36 1.17590 -0.00001 -0.00055 -0.00011 -0.00067 1.17523 D37 -2.95480 -0.00001 -0.00089 0.00028 -0.00061 -2.95541 D38 -0.90462 -0.00001 -0.00061 -0.00003 -0.00064 -0.90526 D39 1.28865 -0.00001 -0.00013 -0.00011 -0.00024 1.28841 D40 -0.79373 -0.00000 0.00014 -0.00015 -0.00001 -0.79375 D41 -2.89751 -0.00001 0.00018 -0.00027 -0.00009 -2.89760 D42 -2.94891 -0.00001 -0.00029 0.00001 -0.00028 -2.94919 D43 1.25189 0.00000 -0.00002 -0.00004 -0.00005 1.25184 D44 -0.85188 -0.00000 0.00002 -0.00015 -0.00013 -0.85201 D45 -0.83375 -0.00000 -0.00046 0.00026 -0.00020 -0.83395 D46 -2.91613 0.00001 -0.00019 0.00021 0.00002 -2.91610 D47 1.26328 0.00000 -0.00015 0.00010 -0.00005 1.26323 D48 -3.03720 -0.00000 -0.00074 0.00024 -0.00050 -3.03770 D49 0.10505 0.00000 -0.00035 -0.00005 -0.00040 0.10465 D50 1.18698 -0.00001 -0.00040 -0.00008 -0.00048 1.18650 D51 -1.95396 -0.00000 -0.00000 -0.00038 -0.00038 -1.95434 D52 -0.93408 -0.00002 -0.00053 -0.00015 -0.00068 -0.93476 D53 2.20817 -0.00002 -0.00014 -0.00045 -0.00058 2.20758 D54 1.12735 0.00000 -0.00053 0.00016 -0.00036 1.12699 D55 -0.97177 0.00000 -0.00069 0.00025 -0.00044 -0.97222 D56 -3.06664 0.00000 -0.00058 0.00015 -0.00043 -3.06707 D57 -1.03920 -0.00000 -0.00038 -0.00007 -0.00045 -1.03965 D58 -3.13832 -0.00000 -0.00054 0.00001 -0.00053 -3.13885 D59 1.05000 -0.00000 -0.00043 -0.00009 -0.00052 1.04948 D60 -3.11174 -0.00000 -0.00069 0.00026 -0.00043 -3.11218 D61 1.07231 0.00000 -0.00085 0.00034 -0.00051 1.07180 D62 -1.02255 -0.00000 -0.00074 0.00024 -0.00050 -1.02305 D63 1.84668 0.00000 -0.00158 0.00004 -0.00154 1.84514 D64 -1.28775 0.00001 -0.00183 0.00052 -0.00131 -1.28906 D65 -2.27537 0.00001 -0.00169 0.00027 -0.00142 -2.27679 D66 0.87339 0.00001 -0.00193 0.00074 -0.00120 0.87220 D67 -0.18489 0.00001 -0.00151 0.00006 -0.00145 -0.18633 D68 2.96387 0.00001 -0.00175 0.00053 -0.00122 2.96265 D69 0.00611 -0.00001 0.00038 -0.00036 0.00003 0.00614 D70 3.13931 0.00000 0.00032 -0.00018 0.00014 3.13945 D71 -3.13611 -0.00001 0.00001 -0.00007 -0.00006 -3.13618 D72 -0.00291 -0.00000 -0.00005 0.00010 0.00005 -0.00287 D73 -3.14127 0.00000 -0.00025 0.00020 -0.00006 -3.14133 D74 0.00690 0.00000 -0.00022 0.00024 0.00002 0.00692 D75 0.00094 0.00000 0.00012 -0.00008 0.00004 0.00097 D76 -3.13408 0.00000 0.00015 -0.00003 0.00012 -3.13397 D77 3.13607 0.00001 -0.00003 0.00008 0.00005 3.13611 D78 -0.00251 0.00001 -0.00007 0.00011 0.00004 -0.00247 D79 0.00275 -0.00000 0.00003 -0.00010 -0.00006 0.00268 D80 -3.13583 -0.00000 -0.00001 -0.00006 -0.00007 -3.13590 D81 0.00103 -0.00000 -0.00016 0.00006 -0.00010 0.00093 D82 -3.14081 -0.00000 0.00020 -0.00011 0.00009 -3.14072 D83 3.13591 -0.00000 -0.00019 0.00001 -0.00018 3.13573 D84 -0.00592 -0.00000 0.00016 -0.00016 0.00001 -0.00592 D85 0.00403 -0.00000 0.00025 -0.00045 -0.00020 0.00383 D86 -3.13641 -0.00000 -0.00102 -0.00003 -0.00105 -3.13746 D87 3.14110 0.00000 0.00068 -0.00015 0.00054 -3.14155 D88 0.00066 0.00000 -0.00059 0.00028 -0.00032 0.00034 D89 -3.04126 -0.00002 -0.00688 -0.00033 -0.00721 -3.04847 D90 0.10024 -0.00002 -0.00723 -0.00011 -0.00734 0.09290 D91 0.10502 -0.00002 -0.00733 -0.00064 -0.00797 0.09705 D92 -3.03666 -0.00002 -0.00768 -0.00043 -0.00810 -3.04476 D93 -3.14152 0.00000 -0.00013 0.00013 0.00000 -3.14152 D94 -0.00057 0.00000 -0.00008 0.00007 -0.00001 -0.00058 D95 -0.00296 0.00000 -0.00009 0.00010 0.00001 -0.00295 D96 3.13798 0.00000 -0.00003 0.00003 0.00000 3.13799 D97 3.13971 0.00000 0.00020 -0.00012 0.00008 3.13979 D98 -0.00123 -0.00000 0.00014 -0.00005 0.00008 -0.00114 D99 -0.00164 -0.00000 -0.00016 0.00005 -0.00011 -0.00175 D100 3.14061 -0.00000 -0.00021 0.00011 -0.00010 3.14051 D101 -3.13808 -0.00000 -0.00057 0.00008 -0.00048 -3.13857 D102 0.01114 -0.00000 -0.00108 0.00009 -0.00099 0.01015 D103 0.00360 -0.00000 -0.00022 -0.00013 -0.00035 0.00325 D104 -3.13036 -0.00000 -0.00073 -0.00013 -0.00086 -3.13122 D105 3.13911 0.00000 0.00052 -0.00010 0.00042 3.13953 D106 -0.00055 0.00000 0.00047 -0.00008 0.00039 -0.00016 D107 -0.00257 0.00000 0.00018 0.00011 0.00030 -0.00228 D108 3.14095 0.00000 0.00013 0.00013 0.00026 3.14121 D109 -0.00231 0.00000 0.00009 0.00008 0.00017 -0.00214 D110 -3.13997 0.00000 -0.00009 0.00001 -0.00008 -3.14005 D111 3.13175 0.00000 0.00060 0.00007 0.00067 3.13242 D112 -0.00591 0.00000 0.00042 0.00000 0.00042 -0.00548 D113 0.00028 0.00000 -0.00001 -0.00004 -0.00005 0.00022 D114 -3.14038 -0.00000 -0.00020 0.00003 -0.00017 -3.14056 D115 3.13991 0.00000 0.00004 -0.00006 -0.00002 3.13988 D116 -0.00075 -0.00000 -0.00015 0.00001 -0.00014 -0.00090 D117 -0.00005 0.00000 0.00009 -0.00000 0.00008 0.00004 D118 -3.13980 -0.00000 0.00008 -0.00011 -0.00003 -3.13983 D119 3.13763 0.00000 0.00026 0.00007 0.00033 3.13796 D120 -0.00213 0.00000 0.00025 -0.00003 0.00021 -0.00191 D121 0.00106 -0.00000 -0.00012 -0.00002 -0.00014 0.00092 D122 3.14081 -0.00000 -0.00011 0.00009 -0.00003 3.14079 D123 -3.14146 -0.00000 0.00007 -0.00008 -0.00002 -3.14148 D124 -0.00171 0.00000 0.00008 0.00002 0.00010 -0.00161 Item Value Threshold Converged? Maximum Force 0.000056 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.034530 0.000006 NO RMS Displacement 0.005130 0.000004 NO Predicted change in Energy=-3.580646D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742992 -1.565615 2.605068 2 9 0 -3.557653 -0.943251 1.734278 3 9 0 -6.923196 -0.958503 -1.508509 4 8 0 -0.781548 0.314850 -1.213223 5 7 0 -2.183761 1.986428 0.809171 6 7 0 1.563030 -1.045181 0.238820 7 7 0 -1.974325 2.727180 -0.299888 8 7 0 -3.796994 3.458267 0.802053 9 7 0 8.656522 0.774253 -1.747793 10 6 0 -1.502526 -0.184663 -0.114843 11 6 0 -0.864029 -1.546689 0.274382 12 6 0 -1.376445 0.813844 1.055253 13 6 0 -2.967882 -0.396074 -0.486300 14 6 0 -0.772010 -2.474134 -0.933976 15 6 0 0.491205 -1.364601 0.890897 16 6 0 -3.929532 -0.767788 0.445681 17 6 0 -3.406114 -0.222661 -1.796329 18 6 0 2.655635 -0.934638 1.067173 19 6 0 -5.260760 -0.963163 0.137841 20 6 0 -4.733051 -0.408667 -2.158589 21 6 0 -3.279352 2.425775 1.441994 22 6 0 2.395743 -1.179957 2.388131 23 6 0 -5.637437 -0.776030 -1.180038 24 6 0 3.951912 -0.573009 0.484465 25 6 0 -2.966814 3.596937 -0.255938 26 6 0 5.122445 -0.550885 1.249980 27 6 0 4.025280 -0.240881 -0.872109 28 6 0 6.332655 -0.203857 0.681903 29 6 0 5.230924 0.106801 -1.451402 30 6 0 6.393361 0.127734 -0.675703 31 6 0 7.641826 0.484793 -1.267356 32 1 0 -1.519851 -1.987014 1.026288 33 1 0 -0.333162 1.113325 1.138020 34 1 0 -1.700379 0.379650 1.996011 35 1 0 -0.095255 -2.050554 -1.671550 36 1 0 -1.751991 -2.608921 -1.388640 37 1 0 -0.393329 -3.448374 -0.630265 38 1 0 -1.018693 1.252722 -1.303434 39 1 0 -2.676840 0.059153 -2.540900 40 1 0 -5.972764 -1.246769 0.897173 41 1 0 -5.066175 -0.273312 -3.176542 42 1 0 -3.648490 1.973633 2.347262 43 1 0 3.070170 -1.155349 3.226520 44 1 0 -3.087251 4.355363 -1.011060 45 1 0 5.093021 -0.812856 2.298069 46 1 0 3.120566 -0.258990 -1.461081 47 1 0 7.232371 -0.190576 1.279631 48 1 0 5.279550 0.363071 -2.499814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431836 0.000000 3 F 8.721270 4.673626 0.000000 4 O 4.521031 4.239970 6.279209 0.000000 5 N 4.940460 3.365475 6.042061 2.974971 0.000000 6 N 2.557820 5.335558 8.664681 3.074924 4.853287 7 N 5.852408 4.485178 6.287794 2.841872 1.350033 8 N 7.007263 4.505517 5.883851 4.799513 2.183777 9 N 9.329863 12.816424 15.677606 9.464353 11.203534 10 C 3.787783 2.866749 5.650203 1.405619 2.455915 11 C 2.831073 3.122667 6.343356 2.384345 3.809279 12 C 3.543413 2.882036 6.362432 2.397683 1.444738 13 C 4.969404 2.361821 4.123803 2.411201 2.823014 14 C 3.955436 4.150059 6.361156 2.802945 4.992816 15 C 1.744187 4.157172 7.803551 2.977881 4.288533 16 C 5.208835 1.352614 3.580120 3.719392 3.281090 17 C 6.196039 3.606577 3.604743 2.741766 3.628064 18 C 2.534059 6.249004 9.919108 4.309948 5.658529 19 C 6.518835 2.334434 2.339697 4.849952 4.314939 20 C 7.349695 4.101434 2.349821 4.126933 4.587261 21 C 5.784738 3.393113 5.782423 4.212507 1.339332 22 C 1.710958 5.993870 10.103240 5.029848 5.787138 23 C 7.460586 3.584229 1.339540 4.977025 4.849330 24 C 3.972328 7.621856 11.062935 5.106474 6.656023 25 C 6.971368 4.992330 6.162299 4.057570 2.083595 26 C 4.695269 8.702449 12.364178 6.455540 7.746801 27 C 4.961763 8.049066 10.990410 4.850854 6.807334 28 C 6.066076 9.973585 13.456782 7.380545 8.794480 29 C 6.276420 9.406926 12.200851 6.020783 7.976261 30 C 6.749634 10.294547 13.386716 7.197448 8.900933 31 C 8.172744 11.682357 14.638344 8.425261 10.154262 32 H 2.791162 2.396525 6.056333 3.295312 4.034372 33 H 3.238373 3.870707 7.397644 2.523283 2.072479 34 H 3.181992 2.295221 6.430407 3.338807 2.055233 35 H 4.384893 4.981365 6.916642 2.505234 5.178133 36 H 4.823187 3.973348 5.429513 3.085607 5.112146 37 H 3.911955 4.677570 7.043432 3.827847 5.900398 38 H 5.130589 4.527285 6.308306 0.971586 2.521667 39 H 6.388749 4.478593 4.486980 2.328141 3.896215 40 H 6.936855 2.574029 2.602638 5.817315 4.981752 41 H 8.297198 5.180792 2.588503 4.749588 5.413007 42 H 5.646048 2.981981 5.847059 4.862919 2.123987 43 H 2.443415 6.797045 11.060137 6.058757 6.581651 44 H 7.924969 5.986106 6.572602 4.656488 3.121120 45 H 4.425341 8.670008 12.605583 6.936242 7.937529 46 H 4.888118 7.434861 10.068204 3.951863 6.191271 47 H 6.764581 10.825796 14.447959 8.407893 9.675961 48 H 7.096479 9.885858 12.314068 6.196333 8.323802 6 7 8 9 10 6 N 0.000000 7 N 5.199403 0.000000 8 N 7.023399 2.251862 0.000000 9 N 7.587793 10.905286 12.992140 0.000000 10 C 3.203623 2.955616 4.401843 10.334037 0.000000 11 C 2.478586 4.452920 5.824973 10.005841 1.553799 12 C 3.572541 2.419653 3.593903 10.417248 1.543385 13 C 4.634253 3.282776 4.147677 11.751077 1.526415 14 C 2.978216 5.375992 6.881693 10.005575 2.538959 15 C 1.294620 4.923360 6.454192 8.843630 2.525615 16 C 5.503451 4.073513 4.243126 12.868488 2.558237 17 C 5.432380 3.604292 4.522567 12.103858 2.540174 18 C 1.375563 6.059232 7.810527 6.845071 4.387474 19 C 6.825030 4.960937 4.704555 14.151501 3.846327 20 C 6.767079 4.571529 4.959313 13.448001 3.829278 21 C 6.078143 2.197292 1.320423 12.464644 3.520687 22 C 2.308920 6.448927 7.898022 7.753849 4.738353 23 C 7.343863 5.144466 5.024458 14.388988 4.310666 24 C 2.447457 6.828378 8.740572 5.378796 5.500989 25 C 6.504884 1.320395 1.351952 12.053842 4.057652 26 C 3.733124 7.969438 9.789297 4.819993 6.774002 27 C 2.818464 6.718042 8.813313 4.821382 5.579718 28 C 4.863484 8.863453 10.771972 3.501497 7.875610 29 C 4.199686 7.752934 9.890080 3.502580 6.871004 30 C 5.054125 8.770207 10.822178 2.586361 7.921944 31 C 6.446794 9.921424 11.998775 1.159403 9.240976 32 H 3.318329 4.918223 5.906501 10.903151 2.133295 33 H 3.010523 2.713950 4.196399 9.447609 2.149849 34 H 3.970856 3.295011 3.911421 11.019854 2.193923 35 H 2.722168 5.314048 7.082986 9.196682 2.808078 36 H 4.010396 5.450577 6.766975 10.950434 2.749877 37 H 3.218383 6.383272 7.831869 10.048844 3.485368 38 H 3.784732 2.023453 4.125101 9.697225 1.926893 39 H 5.188728 3.554438 4.897352 11.383562 2.706329 40 H 7.567182 5.763049 5.184630 15.003213 4.704814 41 H 7.497122 5.180504 5.600421 13.836587 4.699091 42 H 6.381120 3.221500 2.147991 13.023875 3.914762 43 H 3.348128 7.277123 8.620989 7.724927 5.745998 44 H 7.235550 2.096509 2.143804 12.299729 4.891461 45 H 4.093326 8.320374 9.975617 5.620183 7.051100 46 H 2.435915 6.018596 8.172663 5.638847 4.815690 47 H 5.827098 9.786288 11.627082 3.482011 8.845509 48 H 4.826574 7.940239 10.142298 3.484041 7.210039 11 12 13 14 15 11 C 0.000000 12 C 2.538591 0.000000 13 C 2.515700 2.524472 0.000000 14 C 1.526024 3.890138 3.056239 0.000000 15 C 1.499968 2.874152 3.847076 2.481317 0.000000 16 C 3.167544 3.064538 1.389795 3.845128 4.483003 17 C 3.535971 3.650399 1.392227 3.570894 4.869733 18 C 3.659393 4.394883 5.858948 4.257158 2.213752 19 C 4.437386 4.368902 2.443037 4.855996 5.814924 20 C 4.709966 4.805218 2.431570 4.632027 6.124216 21 C 4.793493 2.523677 3.431933 5.995090 5.374733 22 C 3.902376 4.470034 6.135576 4.769271 2.429623 23 C 5.049225 5.067571 2.784270 5.159116 6.495801 24 C 4.917873 5.535391 6.989796 5.285990 3.573276 25 C 5.582099 3.463250 3.999650 6.491132 6.155484 26 C 6.146649 6.643492 8.275991 6.573671 4.715874 27 C 5.188923 5.831449 7.005516 5.291997 4.106169 28 C 7.332225 7.784942 9.375587 7.631611 5.959324 29 C 6.546817 7.102151 8.270715 6.554706 5.487834 30 C 7.508400 7.989796 9.377799 7.627514 6.286235 31 C 8.879946 9.318369 10.674824 8.925191 7.694784 32 H 1.090573 2.804677 2.629792 2.153876 2.109520 33 H 2.846641 1.088567 3.443610 4.166007 2.623122 34 H 2.715560 1.085580 2.893126 4.194135 3.011100 35 H 2.152103 4.157124 3.520527 1.086938 2.716726 36 H 2.163898 4.222436 2.681287 1.088692 3.431697 37 H 2.157858 4.687643 3.995696 1.088478 2.727351 38 H 3.217161 2.425696 2.680592 3.753239 3.734335 39 H 3.713600 3.897807 2.124458 3.553607 4.882706 40 H 5.155288 5.039570 3.415698 5.648661 6.465046 41 H 5.584657 5.718750 3.413987 5.320956 6.972764 42 H 4.943958 2.859473 3.756037 6.230834 5.513790 43 H 4.934186 5.325834 7.128787 5.814746 3.485683 44 H 6.436559 4.442844 4.781817 7.211679 7.010048 45 H 6.334056 6.785627 8.538418 6.899605 4.843684 46 H 4.532880 5.263651 6.167511 4.509640 3.696988 47 H 8.270506 8.670116 10.354028 8.613060 6.853669 48 H 7.006206 7.559363 8.523537 6.864617 6.116374 16 17 18 19 20 16 C 0.000000 17 C 2.365953 0.000000 18 C 6.616533 6.741762 0.000000 19 C 1.380256 2.780120 7.970808 0.000000 20 C 2.748970 1.388018 8.079287 2.420647 0.000000 21 C 3.407965 4.185334 6.830589 4.136629 4.807443 22 C 6.629637 7.217178 1.368450 7.983285 8.490421 23 C 2.357958 2.380091 8.593611 1.383368 1.382184 24 C 7.883946 7.711376 1.466513 9.227443 9.079721 25 C 4.524370 4.141874 7.341507 5.119743 4.773315 26 C 9.090228 9.062232 2.503166 10.450731 10.429256 27 C 8.080423 7.488667 2.473467 9.368684 8.853900 28 C 10.280384 10.049159 3.768680 11.630986 11.426294 29 C 9.395625 8.650199 3.749657 10.665175 10.002331 30 C 10.422168 9.869564 4.258738 11.733305 11.237603 31 C 11.764343 11.083198 5.685676 13.059398 12.439057 32 H 2.762278 3.825976 4.306257 3.978946 4.791584 33 H 4.117256 4.454020 3.623821 5.439981 5.704658 34 H 2.947755 4.201684 4.643807 4.234650 5.203773 35 H 4.563971 3.783986 4.038969 5.580211 4.943901 36 H 3.390602 2.931991 5.316146 4.165348 3.784265 37 H 4.565953 4.565282 4.300738 5.518890 5.514416 38 H 3.951562 2.849470 4.889275 4.998255 4.157879 39 H 3.342564 1.079651 6.514684 3.859718 2.143133 40 H 2.146640 3.858943 8.635716 1.078873 3.402497 41 H 3.828441 2.159481 8.835882 3.391001 1.079592 42 H 3.348192 4.695934 7.059650 4.013195 5.210981 43 H 7.541823 8.248707 2.209827 8.887141 9.510373 44 H 5.392422 4.655816 8.079846 5.859252 5.169280 45 H 9.210854 9.452392 2.733274 10.577806 10.797077 46 H 7.321100 6.535386 2.657956 8.561486 7.885952 47 H 11.207887 11.074291 4.641689 12.568966 12.451516 48 H 9.734576 8.733770 4.614367 10.945970 10.048094 21 22 23 24 25 21 C 0.000000 22 C 6.789932 0.000000 23 C 4.763105 8.799259 0.000000 24 C 7.886745 2.532587 9.734855 0.000000 25 C 2.086211 7.652897 5.206633 8.112053 0.000000 26 C 8.915581 3.020932 11.033166 1.398803 9.214571 27 C 8.113186 3.763830 9.682422 1.398565 7.999868 28 C 9.994167 4.400371 12.127543 2.417269 10.089881 29 C 9.283005 4.943279 10.907534 2.417766 8.989609 30 C 10.164989 5.203661 12.075232 2.792437 9.991218 31 C 11.418411 6.607221 13.339270 4.219394 11.101875 32 H 4.768791 4.223486 4.825854 5.677427 5.909172 33 H 3.239593 3.777412 6.089202 4.651099 3.879119 34 H 2.643241 4.400493 5.188767 5.927961 4.126266 35 H 6.314282 4.841903 5.708045 4.817790 6.491838 36 H 5.974403 5.788750 4.301127 6.339398 6.424288 37 H 6.865058 4.694183 5.911374 5.328365 7.509950 38 H 3.744864 5.586049 5.046172 5.588989 3.223005 39 H 4.671977 7.180657 3.363720 7.313879 4.221499 40 H 4.586816 8.500548 2.156118 9.956077 5.816089 41 H 5.639919 9.352422 2.136608 9.737489 5.283566 42 H 1.077128 6.817591 4.894732 8.229308 3.142682 43 H 7.505026 1.076269 9.766476 2.938615 8.435456 44 H 3.126929 8.500441 5.732642 8.722114 1.076998 45 H 9.017662 2.723635 11.280129 2.156111 9.535731 46 H 7.522950 4.023678 8.777752 2.138900 7.305939 47 H 10.833650 5.059706 13.115818 3.397051 10.987565 48 H 9.646108 5.881266 11.055314 3.397762 9.137581 26 27 28 29 30 26 C 0.000000 27 C 2.408969 0.000000 28 C 1.381212 2.782140 0.000000 29 C 2.782405 1.382042 2.421014 0.000000 30 C 2.404995 2.404633 1.398832 1.397643 0.000000 31 C 3.709027 3.709748 2.446994 2.447284 1.426958 32 H 6.799456 6.115666 8.059783 7.489724 8.365874 33 H 5.704891 4.987034 6.810002 6.219103 7.036127 34 H 6.926282 6.433843 8.160698 7.746099 8.527024 35 H 6.165123 4.570868 7.089927 5.750724 6.916559 36 H 7.645633 6.265084 8.685216 7.492676 8.622315 37 H 6.508036 5.465401 7.582054 6.704160 7.671361 38 H 6.891045 5.278121 7.752774 6.355529 7.523177 39 H 8.693203 6.913270 9.572180 7.982607 9.260249 40 H 11.122608 10.203090 12.351410 11.526950 12.541301 41 H 11.112116 9.379020 12.034357 10.447528 11.736098 42 H 9.192743 8.611339 10.350755 9.836610 10.648212 43 H 2.912718 4.306652 4.245494 5.305170 5.283677 44 H 9.827649 8.469526 10.601285 9.350733 10.385919 45 H 1.080734 3.393708 2.125926 3.863070 3.379188 46 H 3.382687 1.079687 3.861727 2.141846 3.387855 47 H 2.140674 3.862376 1.080252 3.398936 2.151416 48 H 3.862764 2.141816 3.399082 1.080374 2.150195 31 32 33 34 35 31 C 0.000000 32 H 9.762528 0.000000 33 H 8.353521 3.321569 0.000000 34 H 9.896333 2.563991 1.773051 0.000000 35 H 8.151919 3.051531 4.237973 4.683302 0.000000 36 H 9.890883 2.504502 4.717224 4.515538 1.771041 37 H 8.968802 2.479676 4.892807 4.822808 1.768339 38 H 8.694574 4.021772 2.539701 3.480414 3.449620 39 H 10.405669 4.272031 4.487601 4.651855 3.445463 40 H 13.893903 4.515868 6.118265 4.701697 6.464482 41 H 12.872956 5.759945 6.552833 6.205662 5.489411 42 H 11.947943 4.686449 3.632326 2.541515 6.705998 43 H 6.617026 5.157614 4.592536 5.160282 5.900204 44 H 11.408773 6.843484 4.765959 5.174185 7.100990 45 H 4.570837 6.835653 5.873615 6.903882 6.648909 46 H 4.586124 5.541348 4.535065 5.966646 3.687208 47 H 2.666631 8.938275 7.678379 8.979553 8.115608 48 H 2.667230 8.011751 6.730472 8.302537 5.949802 36 37 38 39 40 36 H 0.000000 37 H 1.767986 0.000000 38 H 3.931574 4.790046 0.000000 39 H 3.049864 4.600837 2.388594 0.000000 40 H 4.989521 6.189526 5.969333 4.938511 0.000000 41 H 4.431194 6.196776 4.713748 2.494693 4.285402 42 H 6.209144 6.989986 4.556657 5.338864 4.228002 43 H 6.831238 5.668208 6.560342 8.232028 9.338569 44 H 7.101179 8.264414 3.740427 4.578894 6.584179 45 H 7.979465 6.754342 7.388537 9.194932 11.162544 46 H 5.410105 4.817664 4.409490 5.905688 9.445937 47 H 9.679195 8.509539 8.765580 10.623149 13.252826 48 H 7.714274 7.085470 6.472301 7.962299 11.863628 41 42 43 44 45 41 H 0.000000 42 H 6.129519 0.000000 43 H 10.391213 7.463512 0.000000 44 H 5.479971 4.155232 9.286489 0.000000 45 H 11.552997 9.175018 2.251944 10.226323 0.000000 46 H 8.364553 8.081349 4.772799 7.748017 4.281186 47 H 13.081229 11.145258 4.695219 11.506843 2.449748 48 H 10.387347 10.285813 6.322805 9.389257 4.943407 46 47 48 46 H 0.000000 47 H 4.941975 0.000000 48 H 2.475306 4.290016 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897419 0.0621530 0.0603859 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.0479566903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0081344321 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000040 -0.000383 -0.000067 Rot= 1.000000 -0.000075 -0.000010 0.000026 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 4.26D-15 for 1330 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1330 227. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595596 A.U. after 8 cycles NFock= 8 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 -0.000022961 -0.000019531 -0.000071023 2 9 -0.000007551 -0.000005917 -0.000009024 3 9 -0.000030710 -0.000004607 -0.000010472 4 8 0.000006819 -0.000019585 -0.000032158 5 7 -0.000005739 0.000039620 0.000050825 6 7 0.000040154 0.000020415 0.000015141 7 7 -0.000012074 0.000021209 -0.000009910 8 7 0.000011714 0.000007925 -0.000013052 9 7 -0.000041792 0.000009006 0.000014806 10 6 -0.000006970 -0.000067938 0.000017301 11 6 -0.000003170 0.000055826 -0.000014851 12 6 0.000014777 -0.000019453 0.000016310 13 6 0.000010164 0.000005208 -0.000076931 14 6 0.000004408 -0.000005249 0.000011604 15 6 0.000005885 0.000000707 0.000053433 16 6 0.000000187 -0.000005385 0.000036584 17 6 0.000037839 0.000003644 0.000048088 18 6 -0.000023267 0.000003973 -0.000024655 19 6 -0.000027500 -0.000005459 -0.000014412 20 6 -0.000038003 -0.000013062 0.000000334 21 6 0.000027996 -0.000041410 -0.000039966 22 6 0.000004997 -0.000011373 0.000025430 23 6 0.000060933 0.000014066 0.000008453 24 6 0.000003699 -0.000005928 -0.000021919 25 6 -0.000024450 -0.000009674 0.000036190 26 6 0.000004633 0.000015383 -0.000026458 27 6 -0.000006033 -0.000011319 0.000020721 28 6 -0.000035149 -0.000002395 -0.000014590 29 6 0.000019383 0.000001772 0.000028516 30 6 -0.000013613 0.000012523 0.000001506 31 6 0.000069366 -0.000004522 -0.000025144 32 1 -0.000000061 -0.000005632 0.000015709 33 1 0.000009968 -0.000009277 -0.000008260 34 1 -0.000007005 0.000004732 0.000002037 35 1 -0.000004471 0.000009692 -0.000000790 36 1 -0.000009094 0.000000989 -0.000011146 37 1 -0.000000510 -0.000003860 -0.000006795 38 1 -0.000001336 0.000014218 0.000003801 39 1 0.000001465 0.000001656 -0.000002486 40 1 0.000006720 -0.000002882 -0.000002059 41 1 -0.000001480 0.000004390 0.000005457 42 1 -0.000013330 0.000012415 0.000011592 43 1 -0.000000071 0.000000827 -0.000004653 44 1 -0.000005181 0.000002913 0.000007924 45 1 0.000000651 -0.000000730 0.000012521 46 1 -0.000007857 0.000002756 -0.000000653 47 1 0.000005628 0.000002440 -0.000001630 48 1 0.000001989 0.000006882 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076931 RMS 0.000021900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060912 RMS 0.000012838 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -3.96D-07 DEPred=-3.58D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.64D-02 DXMaxT set to 4.92D-01 ITU= 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00127 0.00312 0.00415 0.00581 0.00693 Eigenvalues --- 0.00785 0.01090 0.01324 0.01566 0.01741 Eigenvalues --- 0.01747 0.01795 0.01846 0.01904 0.02051 Eigenvalues --- 0.02109 0.02122 0.02182 0.02187 0.02212 Eigenvalues --- 0.02222 0.02226 0.02231 0.02238 0.02255 Eigenvalues --- 0.02260 0.02284 0.02295 0.02314 0.02320 Eigenvalues --- 0.02331 0.02407 0.02481 0.02526 0.02593 Eigenvalues --- 0.02625 0.02957 0.03987 0.04905 0.05203 Eigenvalues --- 0.05521 0.05686 0.05758 0.05955 0.06092 Eigenvalues --- 0.06612 0.08073 0.08108 0.09304 0.12675 Eigenvalues --- 0.15500 0.15918 0.15973 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16007 Eigenvalues --- 0.16013 0.16040 0.16285 0.16559 0.16873 Eigenvalues --- 0.18349 0.19022 0.19395 0.22029 0.22394 Eigenvalues --- 0.22696 0.22881 0.23368 0.23653 0.24135 Eigenvalues --- 0.24516 0.24615 0.24866 0.24990 0.25015 Eigenvalues --- 0.25073 0.25443 0.25778 0.26320 0.26881 Eigenvalues --- 0.28123 0.28150 0.29445 0.29874 0.30976 Eigenvalues --- 0.31430 0.32568 0.33762 0.34559 0.34926 Eigenvalues --- 0.34976 0.35053 0.35183 0.35366 0.35895 Eigenvalues --- 0.35920 0.35934 0.36002 0.36036 0.36090 Eigenvalues --- 0.36176 0.36290 0.36435 0.36447 0.36515 Eigenvalues --- 0.36805 0.40991 0.41621 0.42143 0.42912 Eigenvalues --- 0.43506 0.45012 0.46033 0.46216 0.46705 Eigenvalues --- 0.47298 0.47916 0.48042 0.48212 0.48676 Eigenvalues --- 0.48935 0.49227 0.49734 0.51606 0.53120 Eigenvalues --- 0.53671 0.55001 0.56277 0.58278 0.61873 Eigenvalues --- 0.64789 0.65964 1.29756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.70141856D-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: 1.22133 0.73022 -0.84987 -0.24273 -0.16873 RFO-DIIS coefs: 0.34199 -0.03221 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00207510 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29604 -0.00006 0.00015 -0.00021 -0.00007 3.29597 R2 3.23324 0.00001 -0.00013 0.00006 -0.00007 3.23317 R3 2.55607 -0.00001 0.00006 -0.00005 0.00001 2.55608 R4 2.53136 0.00003 0.00001 0.00005 0.00006 2.53143 R5 2.65623 0.00002 0.00003 0.00001 0.00003 2.65627 R6 1.83603 0.00001 0.00000 -0.00001 -0.00000 1.83603 R7 2.55119 0.00002 -0.00004 0.00003 -0.00000 2.55119 R8 2.73016 0.00004 0.00010 -0.00003 0.00007 2.73023 R9 2.53097 -0.00002 -0.00003 -0.00001 -0.00004 2.53093 R10 2.44648 0.00001 -0.00000 0.00002 0.00002 2.44650 R11 2.59944 -0.00003 0.00008 -0.00004 0.00003 2.59947 R12 2.49518 0.00000 0.00001 -0.00002 -0.00001 2.49517 R13 2.49524 -0.00000 0.00009 -0.00006 0.00002 2.49526 R14 2.55482 -0.00004 0.00004 -0.00003 0.00000 2.55482 R15 2.19095 -0.00004 0.00003 -0.00003 -0.00001 2.19095 R16 2.93625 -0.00005 0.00003 -0.00012 -0.00010 2.93616 R17 2.91657 0.00003 0.00003 0.00000 0.00003 2.91660 R18 2.88451 -0.00001 -0.00019 0.00013 -0.00006 2.88445 R19 2.88377 -0.00000 -0.00013 0.00008 -0.00005 2.88371 R20 2.83453 0.00000 -0.00007 0.00006 -0.00001 2.83452 R21 2.06088 0.00001 -0.00003 0.00004 0.00001 2.06089 R22 2.05709 0.00001 -0.00002 0.00003 0.00001 2.05710 R23 2.05145 -0.00000 0.00005 -0.00005 0.00001 2.05146 R24 2.62633 0.00003 -0.00013 0.00011 -0.00002 2.62632 R25 2.63093 -0.00004 0.00004 -0.00004 -0.00001 2.63092 R26 2.05401 -0.00000 0.00001 -0.00001 0.00001 2.05402 R27 2.05733 0.00001 0.00002 0.00000 0.00003 2.05736 R28 2.05692 0.00000 0.00003 -0.00002 0.00001 2.05694 R29 2.60831 0.00001 0.00006 -0.00001 0.00005 2.60835 R30 2.62297 0.00002 -0.00007 0.00006 -0.00000 2.62297 R31 2.04025 0.00000 0.00002 -0.00002 0.00000 2.04025 R32 2.58600 0.00002 -0.00001 0.00003 0.00002 2.58601 R33 2.77131 0.00000 -0.00009 0.00008 -0.00002 2.77129 R34 2.61419 -0.00001 -0.00009 0.00003 -0.00006 2.61413 R35 2.03877 -0.00000 -0.00001 0.00000 -0.00001 2.03876 R36 2.61195 -0.00002 0.00008 -0.00007 0.00001 2.61196 R37 2.04013 -0.00000 -0.00002 0.00001 -0.00001 2.04012 R38 2.03548 0.00000 -0.00001 0.00001 0.00000 2.03548 R39 2.03385 -0.00000 -0.00003 0.00002 -0.00001 2.03385 R40 2.64335 -0.00001 0.00001 -0.00000 0.00001 2.64337 R41 2.64290 -0.00002 -0.00015 0.00010 -0.00005 2.64285 R42 2.03523 0.00000 0.00000 -0.00001 -0.00000 2.03523 R43 2.61011 -0.00001 0.00009 -0.00009 0.00000 2.61012 R44 2.04229 0.00001 -0.00004 0.00005 0.00000 2.04230 R45 2.61168 0.00001 0.00008 -0.00004 0.00004 2.61172 R46 2.04031 0.00001 0.00003 -0.00003 0.00001 2.04032 R47 2.64341 -0.00002 -0.00010 0.00006 -0.00003 2.64338 R48 2.04138 0.00000 -0.00004 0.00003 -0.00001 2.04137 R49 2.64116 -0.00002 0.00000 -0.00002 -0.00002 2.64114 R50 2.04161 0.00000 -0.00005 0.00004 -0.00001 2.04160 R51 2.69656 0.00003 0.00002 0.00002 0.00003 2.69659 A1 1.55965 0.00001 -0.00007 0.00008 0.00001 1.55966 A2 1.86544 -0.00000 0.00032 -0.00035 -0.00003 1.86541 A3 2.09274 0.00004 -0.00004 0.00002 -0.00002 2.09273 A4 1.91247 -0.00002 -0.00014 0.00014 0.00000 1.91247 A5 2.26903 -0.00002 0.00023 -0.00021 0.00002 2.26905 A6 1.95424 -0.00000 -0.00004 0.00003 -0.00001 1.95423 A7 1.79002 -0.00000 0.00018 -0.00020 -0.00002 1.79000 A8 1.79132 0.00000 -0.00002 -0.00003 -0.00005 1.79127 A9 1.87180 -0.00000 0.00000 0.00000 0.00001 1.87181 A10 1.89717 0.00001 0.00007 -0.00011 -0.00004 1.89713 A11 1.92993 -0.00002 -0.00010 0.00003 -0.00007 1.92987 A12 1.92158 -0.00002 0.00008 -0.00013 -0.00006 1.92152 A13 1.91138 0.00001 -0.00021 0.00018 -0.00004 1.91135 A14 1.93106 0.00002 0.00016 0.00003 0.00019 1.93125 A15 1.93817 -0.00002 0.00011 -0.00007 0.00004 1.93821 A16 1.94746 0.00000 0.00002 0.00003 0.00005 1.94751 A17 1.85409 0.00001 -0.00014 0.00006 -0.00007 1.85402 A18 1.92277 0.00002 -0.00011 0.00018 0.00007 1.92285 A19 1.91433 0.00000 0.00008 -0.00008 0.00001 1.91434 A20 1.88490 -0.00001 0.00003 -0.00014 -0.00010 1.88480 A21 1.92869 0.00005 0.00014 -0.00006 0.00008 1.92877 A22 1.90203 -0.00000 -0.00009 0.00011 0.00001 1.90205 A23 1.88124 -0.00003 0.00012 -0.00017 -0.00006 1.88119 A24 1.89012 -0.00002 -0.00034 0.00019 -0.00015 1.88997 A25 1.95396 -0.00001 0.00029 -0.00015 0.00014 1.95410 A26 1.90724 0.00001 -0.00012 0.00010 -0.00002 1.90721 A27 2.13899 0.00001 0.00003 -0.00004 -0.00001 2.13898 A28 2.11054 -0.00001 -0.00001 0.00003 0.00002 2.11056 A29 2.03366 0.00000 -0.00002 0.00001 -0.00001 2.03365 A30 1.91561 -0.00001 -0.00000 -0.00000 -0.00001 1.91561 A31 1.93013 0.00000 0.00005 -0.00002 0.00003 1.93017 A32 1.92198 0.00001 -0.00002 0.00004 0.00002 1.92200 A33 1.90214 -0.00000 -0.00001 -0.00004 -0.00005 1.90208 A34 1.89814 0.00000 -0.00003 0.00004 0.00001 1.89815 A35 1.89534 -0.00000 0.00001 -0.00002 -0.00001 1.89533 A36 1.98661 0.00001 0.00004 -0.00002 0.00001 1.98662 A37 2.11810 -0.00004 -0.00005 -0.00009 -0.00014 2.11796 A38 2.17846 0.00003 0.00000 0.00012 0.00012 2.17858 A39 2.07523 0.00001 -0.00009 0.00007 -0.00003 2.07520 A40 2.04798 -0.00000 0.00001 -0.00002 -0.00001 2.04797 A41 2.15995 -0.00001 0.00008 -0.00005 0.00004 2.15998 A42 2.12917 0.00000 -0.00004 0.00002 -0.00002 2.12915 A43 2.05875 0.00000 0.00004 0.00001 0.00005 2.05880 A44 2.09525 -0.00000 0.00000 -0.00003 -0.00003 2.09521 A45 1.99988 -0.00000 -0.00006 0.00001 -0.00004 1.99983 A46 2.07446 -0.00001 0.00001 0.00001 0.00002 2.07448 A47 2.20885 0.00001 0.00004 -0.00002 0.00002 2.20887 A48 2.04423 -0.00000 -0.00006 0.00001 -0.00005 2.04418 A49 2.11384 -0.00000 0.00000 -0.00002 -0.00002 2.11382 A50 2.12511 0.00001 0.00006 0.00001 0.00007 2.12518 A51 2.06731 0.00000 0.00004 -0.00004 0.00001 2.06732 A52 2.12266 0.00000 -0.00005 0.00004 -0.00001 2.12265 A53 2.09321 -0.00000 0.00000 -0.00000 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-2.94919 0.00001 -0.00007 0.00031 0.00024 -2.94895 D43 1.25184 -0.00001 0.00017 0.00010 0.00028 1.25212 D44 -0.85201 -0.00000 0.00037 -0.00005 0.00032 -0.85169 D45 -0.83395 0.00001 -0.00018 0.00047 0.00028 -0.83366 D46 -2.91610 0.00000 0.00006 0.00026 0.00032 -2.91578 D47 1.26323 0.00001 0.00025 0.00011 0.00036 1.26359 D48 -3.03770 -0.00001 0.00010 -0.00007 0.00002 -3.03768 D49 0.10465 -0.00001 0.00049 -0.00040 0.00009 0.10474 D50 1.18650 -0.00000 0.00028 -0.00021 0.00008 1.18658 D51 -1.95434 -0.00000 0.00068 -0.00053 0.00015 -1.95420 D52 -0.93476 0.00001 0.00023 -0.00018 0.00005 -0.93471 D53 2.20758 0.00001 0.00062 -0.00050 0.00012 2.20770 D54 1.12699 -0.00000 -0.00025 0.00014 -0.00012 1.12687 D55 -0.97222 0.00000 -0.00027 0.00020 -0.00007 -0.97228 D56 -3.06707 0.00000 -0.00031 0.00022 -0.00009 -3.06716 D57 -1.03965 -0.00001 -0.00028 0.00002 -0.00026 -1.03990 D58 -3.13885 -0.00000 -0.00030 0.00009 -0.00021 -3.13906 D59 1.04948 -0.00000 -0.00033 0.00010 -0.00023 1.04925 D60 -3.11218 -0.00000 -0.00030 0.00013 -0.00018 -3.11236 D61 1.07180 0.00000 -0.00032 0.00019 -0.00013 1.07167 D62 -1.02305 0.00000 -0.00036 0.00020 -0.00016 -1.02321 D63 1.84514 0.00001 0.00103 0.00037 0.00140 1.84654 D64 -1.28906 0.00001 0.00134 -0.00001 0.00133 -1.28774 D65 -2.27679 0.00001 0.00110 0.00043 0.00153 -2.27526 D66 0.87220 0.00000 0.00142 0.00005 0.00146 0.87366 D67 -0.18633 0.00001 0.00116 0.00036 0.00152 -0.18482 D68 2.96265 0.00001 0.00147 -0.00002 0.00145 2.96410 D69 0.00614 -0.00000 0.00030 -0.00025 0.00005 0.00618 D70 3.13945 -0.00000 0.00039 -0.00030 0.00008 3.13953 D71 -3.13618 -0.00000 -0.00008 0.00006 -0.00002 -3.13620 D72 -0.00287 -0.00000 0.00001 0.00001 0.00001 -0.00285 D73 -3.14133 0.00000 -0.00030 0.00024 -0.00006 -3.14139 D74 0.00692 0.00000 -0.00025 0.00019 -0.00006 0.00686 D75 0.00097 0.00000 0.00008 -0.00007 0.00001 0.00098 D76 -3.13397 0.00000 0.00012 -0.00011 0.00001 -3.13396 D77 3.13611 0.00000 0.00006 -0.00005 0.00001 3.13612 D78 -0.00247 0.00000 0.00005 -0.00003 0.00002 -0.00246 D79 0.00268 -0.00000 -0.00003 0.00000 -0.00002 0.00266 D80 -3.13590 -0.00000 -0.00003 0.00001 -0.00002 -3.13592 D81 0.00093 0.00000 -0.00013 0.00012 -0.00002 0.00091 D82 -3.14072 -0.00000 0.00012 -0.00011 0.00001 -3.14071 D83 3.13573 0.00000 -0.00018 0.00016 -0.00002 3.13572 D84 -0.00592 -0.00000 0.00007 -0.00006 0.00001 -0.00591 D85 0.00383 0.00000 -0.00010 0.00022 0.00012 0.00395 D86 -3.13746 0.00000 -0.00053 0.00016 -0.00036 -3.13783 D87 -3.14155 0.00000 0.00013 0.00016 0.00029 -3.14125 D88 0.00034 0.00000 -0.00030 0.00010 -0.00019 0.00015 D89 -3.04847 -0.00001 -0.00321 -0.00031 -0.00352 -3.05200 D90 0.09290 -0.00001 -0.00340 -0.00008 -0.00348 0.08941 D91 0.09705 -0.00001 -0.00345 -0.00025 -0.00370 0.09335 D92 -3.04476 -0.00001 -0.00364 -0.00002 -0.00366 -3.04843 D93 -3.14152 0.00000 -0.00006 0.00006 0.00000 -3.14152 D94 -0.00058 0.00000 -0.00003 0.00005 0.00001 -0.00057 D95 -0.00295 0.00000 -0.00006 0.00005 -0.00000 -0.00295 D96 3.13799 0.00000 -0.00003 0.00003 0.00001 3.13800 D97 3.13979 -0.00000 0.00014 -0.00012 0.00002 3.13981 D98 -0.00114 -0.00000 0.00011 -0.00011 0.00001 -0.00114 D99 -0.00175 0.00000 -0.00011 0.00010 -0.00001 -0.00176 D100 3.14051 0.00000 -0.00014 0.00012 -0.00002 3.14048 D101 -3.13857 0.00000 -0.00026 0.00011 -0.00015 -3.13872 D102 0.01015 -0.00000 -0.00047 0.00007 -0.00039 0.00975 D103 0.00325 -0.00000 -0.00008 -0.00011 -0.00019 0.00306 D104 -3.13122 -0.00000 -0.00028 -0.00015 -0.00043 -3.13166 D105 3.13953 -0.00000 0.00022 -0.00011 0.00011 3.13964 D106 -0.00016 -0.00000 0.00022 -0.00010 0.00013 -0.00004 D107 -0.00228 0.00000 0.00004 0.00011 0.00015 -0.00213 D108 3.14121 0.00000 0.00004 0.00012 0.00017 3.14138 D109 -0.00214 0.00000 0.00005 0.00004 0.00009 -0.00206 D110 -3.14005 0.00000 -0.00003 0.00000 -0.00003 -3.14008 D111 3.13242 0.00000 0.00025 0.00008 0.00033 3.13275 D112 -0.00548 0.00000 0.00017 0.00004 0.00021 -0.00527 D113 0.00022 0.00000 0.00003 -0.00003 -0.00001 0.00022 D114 -3.14056 0.00000 -0.00008 0.00001 -0.00006 -3.14062 D115 3.13988 -0.00000 0.00002 -0.00005 -0.00003 3.13986 D116 -0.00090 -0.00000 -0.00008 -0.00000 -0.00008 -0.00098 D117 0.00004 0.00000 0.00002 0.00003 0.00006 0.00009 D118 -3.13983 0.00000 0.00000 -0.00001 -0.00000 -3.13984 D119 3.13796 0.00000 0.00010 0.00007 0.00017 3.13813 D120 -0.00191 0.00000 0.00008 0.00003 0.00011 -0.00180 D121 0.00092 -0.00000 -0.00006 -0.00004 -0.00010 0.00082 D122 3.14079 -0.00000 -0.00004 0.00000 -0.00004 3.14075 D123 -3.14148 -0.00000 0.00004 -0.00009 -0.00004 -3.14152 D124 -0.00161 -0.00000 0.00006 -0.00005 0.00002 -0.00160 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.012197 0.000006 NO RMS Displacement 0.002075 0.000004 NO Predicted change in Energy=-1.768504D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742770 -1.569220 2.603807 2 9 0 -3.557009 -0.942478 1.734536 3 9 0 -6.924028 -0.957259 -1.506762 4 8 0 -0.781838 0.313896 -1.214486 5 7 0 -2.182306 1.986327 0.808781 6 7 0 1.562640 -1.045332 0.238275 7 7 0 -1.973278 2.727128 -0.300320 8 7 0 -3.794959 3.458830 0.802898 9 7 0 8.656078 0.777557 -1.745886 10 6 0 -1.502467 -0.185150 -0.115640 11 6 0 -0.864403 -1.547367 0.273425 12 6 0 -1.375173 0.813446 1.054269 13 6 0 -2.968043 -0.396018 -0.486409 14 6 0 -0.772844 -2.474810 -0.934932 15 6 0 0.490889 -1.365831 0.889966 16 6 0 -3.929420 -0.767162 0.446068 17 6 0 -3.406790 -0.222752 -1.796282 18 6 0 2.655233 -0.935576 1.066779 19 6 0 -5.260883 -0.962151 0.138891 20 6 0 -4.733960 -0.408355 -2.157887 21 6 0 -3.277342 2.425981 1.442307 22 6 0 2.395346 -1.182679 2.387414 23 6 0 -5.638039 -0.775172 -1.178839 24 6 0 3.951465 -0.573062 0.484540 25 6 0 -2.965365 3.597294 -0.255583 26 6 0 5.121291 -0.547618 1.251046 27 6 0 4.025606 -0.243404 -0.872566 28 6 0 6.331511 -0.199980 0.683361 29 6 0 5.231270 0.104912 -1.451482 30 6 0 6.392995 0.128999 -0.674827 31 6 0 7.641491 0.486683 -1.266079 32 1 0 -1.520332 -1.987448 1.025386 33 1 0 -0.331696 1.112542 1.136052 34 1 0 -1.698414 0.379552 1.995408 35 1 0 -0.096125 -2.051384 -1.672633 36 1 0 -1.752936 -2.609345 -1.389466 37 1 0 -0.394361 -3.449164 -0.631316 38 1 0 -1.018627 1.251858 -1.304673 39 1 0 -2.677778 0.058616 -2.541280 40 1 0 -5.972609 -1.245334 0.898633 41 1 0 -5.067487 -0.273128 -3.175719 42 1 0 -3.646113 1.973828 2.347722 43 1 0 3.069758 -1.159299 3.225845 44 1 0 -3.085997 4.355899 -1.010492 45 1 0 5.091338 -0.807234 2.299709 46 1 0 3.121469 -0.263893 -1.462350 47 1 0 7.230632 -0.184121 1.281915 48 1 0 5.280434 0.359199 -2.500345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431313 0.000000 3 F 8.720726 4.673655 0.000000 4 O 4.522158 4.239903 6.279152 0.000000 5 N 4.941670 3.365224 6.042381 2.975221 0.000000 6 N 2.557809 5.334809 8.664667 3.074833 4.851912 7 N 5.854013 4.484958 6.288095 2.842344 1.350030 8 N 7.008248 4.505117 5.884509 4.799932 2.183793 9 N 9.329932 12.815278 15.678217 9.464229 11.200804 10 C 3.788421 2.866677 5.650194 1.405637 2.456022 11 C 2.830929 3.122637 6.343213 2.384323 3.809260 12 C 3.544552 2.882090 6.362709 2.397675 1.444776 13 C 4.969504 2.361799 4.123824 2.411134 2.823201 14 C 3.954725 4.150382 6.361369 2.802697 4.992880 15 C 1.744151 4.156681 7.803347 2.978260 4.288300 16 C 5.208502 1.352617 3.580134 3.719328 3.281108 17 C 6.196176 3.606556 3.604759 2.741687 3.628462 18 C 2.534063 6.248031 9.918963 4.310314 5.657372 19 C 6.518297 2.334450 2.339711 4.849924 4.315080 20 C 7.349551 4.101397 2.349821 4.126853 4.587652 21 C 5.785500 3.392658 5.782874 4.212718 1.339312 22 C 1.710920 5.992869 10.102780 5.030698 5.787018 23 C 7.460137 3.584191 1.339574 4.976949 4.849598 24 C 3.972322 7.620770 11.062967 5.106618 6.654228 25 C 6.972750 4.992008 6.162825 4.058077 2.083571 26 C 4.695218 8.700722 12.363778 6.455074 7.743319 27 C 4.961851 8.048710 10.991191 4.851702 6.807114 28 C 6.066049 9.971915 13.456575 7.380083 8.790946 29 C 6.276521 9.406465 12.201743 6.021405 7.975564 30 C 6.749698 10.293477 13.387127 7.197475 8.898682 31 C 8.172827 11.681293 14.638895 8.425259 10.151894 32 H 2.790691 2.396436 6.055823 3.295236 4.034354 33 H 3.240468 3.870909 7.397795 2.522993 2.072525 34 H 3.182333 2.295690 6.431120 3.338839 2.055227 35 H 4.384537 4.981585 6.917000 2.504925 5.178095 36 H 4.822514 3.973980 5.429857 3.085285 5.112421 37 H 3.910662 4.677934 7.043617 3.827642 5.900439 38 H 5.131980 4.527172 6.308312 0.971584 2.521959 39 H 6.389203 4.478598 4.486967 2.328119 3.896725 40 H 6.936053 2.574020 2.602712 5.817265 4.981777 41 H 8.297099 5.180750 2.588474 4.749507 5.413468 42 H 5.646332 2.981406 5.847482 4.863000 2.123965 43 H 2.443326 6.795959 11.059573 6.059838 6.581895 44 H 7.926516 5.985802 6.573158 4.657097 3.121103 45 H 4.425284 8.667849 12.604790 6.935466 7.933015 46 H 4.888325 7.435229 10.069495 3.953616 6.192863 47 H 6.764485 10.823732 14.447452 8.407123 9.671510 48 H 7.096588 9.885797 12.315404 6.197308 8.324082 6 7 8 9 10 6 N 0.000000 7 N 5.198486 0.000000 8 N 7.022118 2.251888 0.000000 9 N 7.587930 10.902921 12.988990 0.000000 10 C 3.203132 2.955864 4.402025 10.333467 0.000000 11 C 2.478672 4.453099 5.824989 10.006121 1.553747 12 C 3.570945 2.419673 3.593968 10.414805 1.543400 13 C 4.633991 3.283022 4.148006 11.750905 1.526384 14 C 2.978978 5.376238 6.881956 10.007003 2.538923 15 C 1.294632 4.923536 6.453946 8.843763 2.525612 16 C 5.503025 4.073531 4.243161 12.868006 2.558194 17 C 5.432430 3.604809 4.523323 12.104377 2.540160 18 C 1.375581 6.058669 7.809316 6.845148 4.387223 19 C 6.824754 4.961052 4.704775 14.151353 3.846324 20 C 6.767164 4.571999 4.960150 13.448764 3.829247 21 C 6.076606 2.197276 1.320435 12.461477 3.520708 22 C 2.308909 6.449448 7.897732 7.753932 4.738491 23 C 7.343771 5.144742 5.025037 14.389381 4.310623 24 C 2.447482 6.827140 8.738684 5.378881 5.500552 25 C 6.503899 1.320390 1.351954 12.051136 4.057899 26 C 3.733285 7.966404 9.785293 4.820002 6.772989 27 C 2.818379 6.718492 8.813340 4.821444 5.579958 28 C 4.863625 8.860310 10.767849 3.501490 7.874632 29 C 4.199665 7.752851 9.889581 3.502633 6.871086 30 C 5.054220 8.768412 10.819697 2.586376 7.921471 31 C 6.446905 9.919479 11.996112 1.159401 9.240500 32 H 3.318410 4.918321 5.906384 10.903418 2.133199 33 H 3.008477 2.713824 4.196456 9.444463 2.149754 34 H 3.968915 3.295000 3.911462 11.016860 2.194040 35 H 2.723089 5.314238 7.083226 9.198333 2.807998 36 H 4.011075 5.450939 6.767501 10.951973 2.749925 37 H 3.219387 6.383503 7.832076 10.050766 3.485341 38 H 3.784272 2.023983 4.125603 9.696367 1.926887 39 H 5.189005 3.555163 4.898273 11.384455 2.706382 40 H 7.566773 5.763037 5.184639 15.002802 4.704775 41 H 7.497349 5.181079 5.601448 13.837796 4.699062 42 H 6.379358 3.221484 2.147991 13.020468 3.914659 43 H 3.348129 7.278074 8.621028 7.725057 5.746280 44 H 7.234815 2.096517 2.143768 12.297222 4.891774 45 H 4.093642 8.316288 9.970256 5.620123 7.049763 46 H 2.435718 6.021043 8.174778 5.638875 4.816701 47 H 5.827264 9.782167 11.621713 3.481997 8.844218 48 H 4.826462 7.941255 10.143071 3.484136 7.210470 11 12 13 14 15 11 C 0.000000 12 C 2.538511 0.000000 13 C 2.515602 2.524624 0.000000 14 C 1.525995 3.890031 3.056378 0.000000 15 C 1.499965 2.873748 3.846967 2.481352 0.000000 16 C 3.167468 3.064703 1.389786 3.845412 4.482697 17 C 3.535820 3.650590 1.392224 3.570905 4.869749 18 C 3.659445 4.393564 5.858733 4.257675 2.213768 19 C 4.437298 4.369142 2.443076 4.856308 5.814633 20 C 4.709787 4.805433 2.431553 4.632094 6.124150 21 C 4.793334 2.523706 3.432097 5.995125 5.374242 22 C 3.902295 4.469743 6.135441 4.769173 2.429579 23 C 5.049054 5.067790 2.784258 5.159300 6.495582 24 C 4.917970 5.533540 6.989541 5.286836 3.573296 25 C 5.582242 3.463269 3.999979 6.491465 6.155533 26 C 6.146850 6.640426 8.275207 6.575210 4.715980 27 C 5.189008 5.830784 7.005965 5.292276 4.106165 28 C 7.332440 7.781875 9.374887 7.633189 5.959426 29 C 6.546950 7.101119 8.271097 6.555240 5.487866 30 C 7.508609 7.987657 9.377643 7.628677 6.286330 31 C 8.880184 9.316170 10.674702 8.926429 7.694898 32 H 1.090578 2.804801 2.629456 2.153859 2.109444 33 H 2.846579 1.088573 3.443611 4.165655 2.622887 34 H 2.715477 1.085584 2.893594 4.194158 3.010218 35 H 2.152075 4.156826 3.520693 1.086941 2.716888 36 H 2.163908 4.222563 2.681569 1.088706 3.431747 37 H 2.157853 4.687540 3.995815 1.088484 2.727315 38 H 3.217116 2.425683 2.680537 3.753022 3.734618 39 H 3.713499 3.898015 2.124486 3.553502 4.882924 40 H 5.155179 5.039763 3.415712 5.648993 6.464627 41 H 5.584460 5.718970 3.413964 5.320948 6.972756 42 H 4.943625 2.859489 3.756095 6.230720 5.512999 43 H 4.934066 5.325869 7.128708 5.814484 3.485621 44 H 6.436806 4.442874 4.782185 7.212140 7.010281 45 H 6.334388 6.781849 8.537281 6.901618 4.843917 46 H 4.532924 5.264391 6.168637 4.509101 3.696973 47 H 8.270737 8.666421 10.353012 8.614946 6.853773 48 H 7.006270 7.559016 8.524299 6.864714 6.116346 16 17 18 19 20 16 C 0.000000 17 C 2.365937 0.000000 18 C 6.615988 6.741910 0.000000 19 C 1.380280 2.780156 7.970356 0.000000 20 C 2.748929 1.388015 8.079393 2.420645 0.000000 21 C 3.407911 4.185809 6.829095 4.136758 4.807972 22 C 6.629038 7.217309 1.368458 7.982627 8.490367 23 C 2.357915 2.380100 8.593421 1.383336 1.382190 24 C 7.883369 7.711600 1.466505 9.227038 9.079986 25 C 4.524400 4.142627 7.340755 5.119917 4.774088 26 C 9.089089 9.062003 2.503179 10.449797 10.429102 27 C 8.080567 7.489606 2.473476 9.369020 8.854900 28 C 10.279334 10.049062 3.768704 11.630174 11.426318 29 C 9.395714 8.651146 3.749696 10.665514 10.003412 30 C 10.421696 9.870014 4.258800 11.733099 11.238209 31 C 11.763909 11.083724 5.685756 13.059262 12.439783 32 H 2.761957 3.825531 4.306215 3.978546 4.791050 33 H 4.117400 4.453963 3.622338 5.440180 5.704654 34 H 2.948355 4.202170 4.641784 4.235329 5.204344 35 H 4.564238 3.784136 4.039724 5.580571 4.944141 36 H 3.391152 2.931989 5.316634 4.165912 3.784353 37 H 4.566238 4.565261 4.301357 5.519193 5.514440 38 H 3.951488 2.849469 4.889366 4.998245 4.157882 39 H 3.342569 1.079652 6.515175 3.859756 2.143114 40 H 2.146645 3.858972 8.635038 1.078867 3.402513 41 H 3.828395 2.159467 8.836177 3.390987 1.079587 42 H 3.348071 4.696276 7.057791 4.013277 5.211403 43 H 7.541182 8.248912 2.209853 8.886379 9.510336 44 H 5.392466 4.656652 8.079387 5.859425 5.170146 45 H 9.209324 9.451821 2.733349 10.576465 10.796561 46 H 7.321910 6.536923 2.658012 8.562439 7.887484 47 H 11.206486 11.073912 4.641686 12.567808 12.451264 48 H 9.735063 8.735115 4.614379 10.946730 10.049602 21 22 23 24 25 21 C 0.000000 22 C 6.789334 0.000000 23 C 4.763473 8.798835 0.000000 24 C 7.884620 2.532601 9.734796 0.000000 25 C 2.086177 7.653157 5.207115 8.110622 0.000000 26 C 8.911560 3.020829 11.032646 1.398811 9.211093 27 C 8.112787 3.763968 9.683110 1.398538 8.000332 28 C 9.990082 4.400328 12.127190 2.417300 10.086269 29 C 9.282126 4.943427 10.908288 2.417795 8.989535 30 C 10.162372 5.203750 12.075484 2.792506 9.989181 31 C 11.415654 6.607330 13.339633 4.219481 11.099658 32 H 4.768570 4.223187 4.825321 5.677461 5.909174 33 H 3.239713 3.777659 6.089290 4.648785 3.879027 34 H 2.643256 4.399217 5.189400 5.925481 4.126256 35 H 6.314253 4.842113 5.708358 4.818902 6.492160 36 H 5.974719 5.788648 4.301462 6.340232 6.424800 37 H 6.865043 4.693842 5.911528 5.329475 7.510247 38 H 3.745165 5.586921 5.046152 5.588688 3.223578 39 H 4.672565 7.181185 3.363717 7.314469 4.222483 40 H 4.586785 8.499592 2.156125 9.955434 5.816079 41 H 5.640564 9.352519 2.136611 9.738016 5.284532 42 H 1.077130 6.816476 4.895039 8.226864 3.142651 43 H 7.504727 1.076264 9.765988 2.938679 8.436127 44 H 3.126887 8.500985 5.733162 8.720989 1.076997 45 H 9.012415 2.723421 11.279221 2.156150 9.530994 46 H 7.524443 4.023941 8.778995 2.138892 7.308530 47 H 10.828476 5.059569 13.115157 3.397060 10.982776 48 H 9.646327 5.881437 11.056501 3.397765 9.138787 26 27 28 29 30 26 C 0.000000 27 C 2.408900 0.000000 28 C 1.381214 2.782084 0.000000 29 C 2.782364 1.382061 2.420959 0.000000 30 C 2.405001 2.404644 1.398815 1.397633 0.000000 31 C 3.709058 3.709785 2.447012 2.447303 1.426976 32 H 6.799646 6.115664 8.059991 7.489791 8.366051 33 H 5.701265 4.985902 6.806319 6.217495 7.033357 34 H 6.922578 6.432555 8.157023 7.744482 8.524308 35 H 6.166899 4.571386 7.091749 5.751492 6.917974 36 H 7.647092 6.265494 8.686767 7.493341 8.623539 37 H 6.510351 5.465456 7.584387 6.704615 7.672897 38 H 6.889731 5.278903 7.751428 6.355962 7.522609 39 H 8.693372 6.914563 9.572485 7.983911 9.261075 40 H 11.121403 10.203201 12.350323 11.527060 12.540842 41 H 11.112280 9.380285 12.034741 10.448938 11.737070 42 H 9.188458 8.610555 10.346425 9.835381 10.645322 43 H 2.912520 4.306911 4.245415 5.305446 5.283830 44 H 9.824389 8.470391 10.597860 9.351059 10.384153 45 H 1.080736 3.393673 2.125881 3.863033 3.379158 46 H 3.382648 1.079690 3.861675 2.141821 3.387837 47 H 2.140655 3.862317 1.080249 3.398889 2.151400 48 H 3.862717 2.141819 3.399033 1.080367 2.150186 31 32 33 34 35 31 C 0.000000 32 H 9.762742 0.000000 33 H 8.350668 3.321903 0.000000 34 H 9.893564 2.564243 1.773044 0.000000 35 H 8.153391 3.051518 4.237291 4.683088 0.000000 36 H 9.892213 2.504471 4.717055 4.515956 1.771024 37 H 8.970437 2.479735 4.892513 4.822790 1.768353 38 H 8.693942 4.021690 2.539374 3.480455 3.449321 39 H 10.406570 4.271670 4.487497 4.652279 3.445516 40 H 13.893509 4.515481 6.118484 4.702331 6.464842 41 H 12.874089 5.759382 6.552797 6.206222 5.489618 42 H 11.944922 4.686067 3.632536 2.541529 6.705819 43 H 6.617204 5.157206 4.593299 5.159215 5.900315 44 H 11.406803 6.843548 4.765835 5.174182 7.101482 45 H 4.570815 6.836006 5.869322 6.899405 6.651103 46 H 4.586119 5.541280 4.535484 5.966690 3.686768 47 H 2.666656 8.938522 7.674075 8.975225 8.117721 48 H 2.667256 8.011738 6.729555 8.301598 5.950076 36 37 38 39 40 36 H 0.000000 37 H 1.767997 0.000000 38 H 3.931322 4.789857 0.000000 39 H 3.049594 4.600703 2.388683 0.000000 40 H 4.990147 6.189867 5.969294 4.938542 0.000000 41 H 4.431124 6.196716 4.713774 2.494649 4.285414 42 H 6.209362 6.989807 4.556854 5.339293 4.227937 43 H 6.830967 5.667565 6.561567 8.232692 9.337436 44 H 7.101781 8.264846 3.741074 4.580021 6.584155 45 H 7.981334 6.757484 7.386684 9.194782 11.160908 46 H 5.409831 4.816392 4.411661 5.907568 9.446678 47 H 9.681037 8.512431 8.763718 10.623198 13.251364 48 H 7.714570 7.085210 6.473379 7.963992 11.864171 41 42 43 44 45 41 H 0.000000 42 H 6.130050 0.000000 43 H 10.391346 7.462607 0.000000 44 H 5.481094 4.155189 9.287480 0.000000 45 H 11.552804 9.169496 2.251325 10.221750 0.000000 46 H 8.366284 8.082339 4.773217 7.751083 4.281202 47 H 13.081367 11.139851 4.694967 11.502163 2.449644 48 H 10.389198 10.285622 6.323147 9.390977 4.943363 46 47 48 46 H 0.000000 47 H 4.941920 0.000000 48 H 2.475239 4.289984 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897123 0.0621630 0.0603885 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.0565806326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0167592487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000018 -0.000060 0.000115 Rot= 1.000000 -0.000123 0.000000 0.000002 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1611 987. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595616 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000036754 0.000003098 -0.000059765 2 9 -0.000003184 -0.000001903 -0.000012073 3 9 -0.000008524 -0.000001951 -0.000001049 4 8 0.000001447 0.000000680 -0.000026859 5 7 0.000020030 0.000009108 0.000032542 6 7 0.000036290 0.000017966 0.000020981 7 7 -0.000002976 0.000021657 -0.000008980 8 7 0.000023496 -0.000015865 -0.000015385 9 7 -0.000031794 -0.000026108 0.000001256 10 6 0.000004595 -0.000052616 0.000008748 11 6 -0.000002875 0.000045562 0.000003318 12 6 -0.000007770 -0.000003536 0.000015628 13 6 -0.000002023 0.000010388 -0.000068778 14 6 0.000004702 -0.000017463 -0.000007061 15 6 0.000016899 -0.000010053 0.000041420 16 6 -0.000015726 -0.000010564 0.000045731 17 6 0.000032294 0.000005057 0.000040340 18 6 -0.000043078 0.000006172 -0.000023679 19 6 0.000005473 -0.000001232 0.000003329 20 6 -0.000034490 -0.000014906 0.000005300 21 6 0.000013720 -0.000029720 -0.000011798 22 6 0.000021076 -0.000023508 0.000025913 23 6 0.000025937 0.000013407 -0.000024999 24 6 0.000016752 -0.000002041 -0.000008644 25 6 -0.000034739 0.000004430 0.000023658 26 6 0.000011648 0.000014378 -0.000020374 27 6 -0.000005665 0.000004513 -0.000014033 28 6 -0.000037032 -0.000010589 0.000002389 29 6 0.000007808 -0.000007755 0.000035312 30 6 -0.000001801 -0.000012290 -0.000023811 31 6 0.000043509 0.000061007 0.000005782 32 1 0.000002344 -0.000011126 0.000012899 33 1 0.000005061 -0.000005444 -0.000004007 34 1 -0.000012257 -0.000008111 -0.000002321 35 1 -0.000002758 0.000008331 0.000000170 36 1 -0.000003240 0.000003274 -0.000005602 37 1 -0.000002855 -0.000000609 -0.000007191 38 1 0.000001116 0.000010629 0.000001967 39 1 0.000002769 0.000001440 0.000001661 40 1 0.000002037 -0.000003476 -0.000001939 41 1 -0.000004072 0.000004904 0.000002917 42 1 -0.000012441 0.000013432 0.000011409 43 1 0.000004241 0.000000871 -0.000006123 44 1 -0.000001149 0.000002564 0.000004417 45 1 -0.000000383 -0.000002325 0.000009672 46 1 -0.000004717 0.000001945 0.000004121 47 1 0.000007702 0.000001478 -0.000000727 48 1 0.000001356 0.000006897 -0.000005686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068778 RMS 0.000019192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051402 RMS 0.000010121 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.98D-07 DEPred=-1.77D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 8.44D-03 DXMaxT set to 4.92D-01 ITU= 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00086 0.00262 0.00417 0.00594 0.00699 Eigenvalues --- 0.00775 0.01086 0.01323 0.01568 0.01738 Eigenvalues --- 0.01778 0.01800 0.01851 0.02013 0.02108 Eigenvalues --- 0.02118 0.02179 0.02187 0.02201 0.02221 Eigenvalues --- 0.02225 0.02229 0.02238 0.02255 0.02260 Eigenvalues --- 0.02284 0.02296 0.02314 0.02318 0.02331 Eigenvalues --- 0.02363 0.02446 0.02525 0.02577 0.02589 Eigenvalues --- 0.02843 0.03858 0.03985 0.04907 0.05227 Eigenvalues --- 0.05537 0.05681 0.05756 0.05966 0.06036 Eigenvalues --- 0.06720 0.08168 0.08311 0.09345 0.12729 Eigenvalues --- 0.15412 0.15963 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16026 0.16039 0.16287 0.16600 0.16866 Eigenvalues --- 0.18424 0.18950 0.19624 0.22036 0.22411 Eigenvalues --- 0.22735 0.22868 0.23289 0.23724 0.24069 Eigenvalues --- 0.24601 0.24634 0.24764 0.24989 0.25029 Eigenvalues --- 0.25068 0.25346 0.25726 0.26261 0.27522 Eigenvalues --- 0.27681 0.28205 0.29281 0.29740 0.31024 Eigenvalues --- 0.31625 0.32634 0.34015 0.34633 0.34931 Eigenvalues --- 0.34979 0.35012 0.35189 0.35364 0.35878 Eigenvalues --- 0.35934 0.35940 0.36002 0.36034 0.36045 Eigenvalues --- 0.36147 0.36334 0.36433 0.36458 0.36620 Eigenvalues --- 0.37307 0.41244 0.41507 0.42151 0.42920 Eigenvalues --- 0.43509 0.45131 0.46036 0.46267 0.46751 Eigenvalues --- 0.47283 0.47905 0.48039 0.48214 0.48714 Eigenvalues --- 0.48823 0.49557 0.50166 0.51326 0.53207 Eigenvalues --- 0.53655 0.55707 0.56308 0.57396 0.61746 Eigenvalues --- 0.64503 0.65873 1.29556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.99331941D-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: 0.91819 0.45704 0.04378 -0.40637 -0.16805 RFO-DIIS coefs: -0.08595 0.24137 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00147955 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29597 -0.00005 0.00004 -0.00013 -0.00009 3.29588 R2 3.23317 0.00002 -0.00011 0.00008 -0.00003 3.23314 R3 2.55608 -0.00001 0.00002 -0.00002 0.00000 2.55608 R4 2.53143 0.00001 0.00004 -0.00001 0.00004 2.53147 R5 2.65627 0.00003 0.00003 0.00001 0.00004 2.65631 R6 1.83603 0.00001 0.00000 -0.00000 0.00000 1.83603 R7 2.55119 0.00003 -0.00002 0.00003 0.00001 2.55120 R8 2.73023 0.00001 0.00009 -0.00005 0.00004 2.73028 R9 2.53093 -0.00001 -0.00004 0.00002 -0.00002 2.53091 R10 2.44650 0.00000 0.00002 -0.00001 0.00001 2.44651 R11 2.59947 -0.00004 0.00005 -0.00006 -0.00001 2.59946 R12 2.49517 0.00001 -0.00000 0.00000 0.00000 2.49518 R13 2.49526 -0.00001 0.00007 -0.00006 0.00001 2.49527 R14 2.55482 -0.00003 0.00003 -0.00005 -0.00002 2.55480 R15 2.19095 -0.00004 0.00002 -0.00003 -0.00001 2.19094 R16 2.93616 -0.00003 -0.00002 -0.00007 -0.00009 2.93607 R17 2.91660 0.00001 0.00001 0.00001 0.00003 2.91663 R18 2.88445 0.00000 -0.00015 0.00010 -0.00005 2.88440 R19 2.88371 0.00001 -0.00010 0.00008 -0.00003 2.88369 R20 2.83452 0.00000 -0.00005 0.00004 -0.00001 2.83451 R21 2.06089 0.00001 -0.00003 0.00005 0.00002 2.06091 R22 2.05710 0.00000 -0.00001 0.00002 0.00001 2.05711 R23 2.05146 0.00000 0.00005 -0.00003 0.00002 2.05147 R24 2.62632 0.00003 -0.00008 0.00007 -0.00000 2.62631 R25 2.63092 -0.00004 0.00001 -0.00003 -0.00003 2.63089 R26 2.05402 -0.00000 0.00001 -0.00000 0.00000 2.05402 R27 2.05736 0.00000 0.00003 -0.00001 0.00002 2.05738 R28 2.05694 -0.00000 0.00002 -0.00002 0.00001 2.05694 R29 2.60835 -0.00001 0.00006 -0.00004 0.00002 2.60837 R30 2.62297 0.00002 -0.00004 0.00005 0.00001 2.62298 R31 2.04025 0.00000 0.00001 -0.00001 0.00000 2.04025 R32 2.58601 0.00002 0.00000 0.00002 0.00002 2.58603 R33 2.77129 0.00001 -0.00007 0.00007 -0.00000 2.77129 R34 2.61413 0.00001 -0.00009 0.00006 -0.00003 2.61409 R35 2.03876 -0.00000 -0.00002 0.00001 -0.00001 2.03875 R36 2.61196 -0.00002 0.00004 -0.00005 -0.00001 2.61195 R37 2.04012 -0.00000 -0.00002 0.00001 -0.00001 2.04012 R38 2.03548 0.00000 -0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 -0.00002 0.00001 -0.00001 2.03384 R40 2.64337 -0.00001 0.00001 -0.00001 0.00000 2.64337 R41 2.64285 -0.00000 -0.00013 0.00009 -0.00004 2.64281 R42 2.03523 0.00000 0.00000 -0.00000 0.00000 2.03523 R43 2.61012 -0.00002 0.00007 -0.00008 -0.00000 2.61011 R44 2.04230 0.00001 -0.00003 0.00004 0.00001 2.04231 R45 2.61172 0.00000 0.00007 -0.00004 0.00003 2.61174 R46 2.04032 0.00000 0.00003 -0.00003 0.00001 2.04032 R47 2.64338 0.00000 -0.00008 0.00006 -0.00002 2.64335 R48 2.04137 0.00001 -0.00003 0.00003 0.00000 2.04138 R49 2.64114 -0.00001 -0.00000 -0.00002 -0.00002 2.64112 R50 2.04160 0.00001 -0.00004 0.00004 -0.00000 2.04159 R51 2.69659 0.00001 0.00003 0.00000 0.00003 2.69662 A1 1.55966 0.00000 -0.00003 0.00004 0.00000 1.55966 A2 1.86541 0.00000 0.00022 -0.00021 0.00001 1.86542 A3 2.09273 0.00003 -0.00004 0.00006 0.00001 2.09274 A4 1.91247 -0.00001 -0.00006 0.00004 -0.00003 1.91245 A5 2.26905 -0.00002 0.00014 -0.00014 -0.00000 2.26905 A6 1.95423 0.00000 -0.00004 0.00002 -0.00001 1.95422 A7 1.79000 0.00000 0.00010 -0.00009 0.00000 1.79000 A8 1.79127 0.00002 -0.00002 -0.00001 -0.00003 1.79124 A9 1.87181 0.00000 0.00000 0.00002 0.00003 1.87183 A10 1.89713 0.00001 -0.00002 0.00002 -0.00000 1.89713 A11 1.92987 -0.00001 -0.00009 0.00005 -0.00004 1.92983 A12 1.92152 -0.00002 0.00008 -0.00014 -0.00006 1.92145 A13 1.91135 0.00002 -0.00009 0.00008 -0.00001 1.91133 A14 1.93125 -0.00000 0.00012 -0.00003 0.00009 1.93134 A15 1.93821 -0.00001 0.00009 -0.00008 0.00001 1.93822 A16 1.94751 -0.00000 0.00002 0.00001 0.00003 1.94755 A17 1.85402 0.00001 -0.00008 0.00006 -0.00003 1.85399 A18 1.92285 0.00001 -0.00005 0.00010 0.00006 1.92290 A19 1.91434 -0.00000 0.00004 -0.00003 0.00001 1.91435 A20 1.88480 -0.00001 -0.00002 -0.00007 -0.00009 1.88471 A21 1.92877 0.00002 0.00007 -0.00001 0.00006 1.92883 A22 1.90205 0.00000 -0.00007 0.00010 0.00003 1.90207 A23 1.88119 -0.00001 0.00007 -0.00011 -0.00004 1.88115 A24 1.88997 -0.00001 -0.00027 0.00014 -0.00012 1.88984 A25 1.95410 -0.00001 0.00026 -0.00020 0.00007 1.95417 A26 1.90721 0.00001 -0.00007 0.00008 0.00001 1.90723 A27 2.13898 -0.00001 0.00000 -0.00004 -0.00004 2.13894 A28 2.11056 -0.00000 0.00000 0.00003 0.00003 2.11059 A29 2.03365 0.00001 -0.00001 0.00002 0.00001 2.03366 A30 1.91561 -0.00001 0.00000 -0.00003 -0.00003 1.91558 A31 1.93017 -0.00000 0.00005 -0.00004 0.00001 1.93018 A32 1.92200 0.00001 -0.00001 0.00005 0.00004 1.92203 A33 1.90208 0.00000 -0.00002 -0.00001 -0.00004 1.90205 A34 1.89815 0.00000 -0.00002 0.00005 0.00002 1.89817 A35 1.89533 -0.00000 0.00001 -0.00001 -0.00000 1.89532 A36 1.98662 0.00001 0.00003 -0.00000 0.00003 1.98665 A37 2.11796 -0.00003 -0.00007 -0.00005 -0.00012 2.11784 A38 2.17858 0.00002 0.00004 0.00006 0.00009 2.17868 A39 2.07520 0.00001 -0.00007 0.00004 -0.00003 2.07518 A40 2.04797 0.00001 0.00001 0.00001 0.00001 2.04798 A41 2.15998 -0.00001 0.00006 -0.00005 0.00001 2.16000 A42 2.12915 -0.00000 -0.00003 0.00002 -0.00002 2.12914 A43 2.05880 -0.00000 0.00006 -0.00004 0.00002 2.05882 A44 2.09521 0.00000 -0.00003 0.00002 -0.00001 2.09521 A45 1.99983 0.00000 -0.00004 0.00002 -0.00002 1.99981 A46 2.07448 -0.00001 -0.00000 -0.00001 -0.00001 2.07447 A47 2.20887 0.00001 0.00004 -0.00000 0.00003 2.20890 A48 2.04418 0.00000 -0.00006 0.00003 -0.00003 2.04415 A49 2.11382 -0.00000 -0.00000 -0.00001 -0.00001 2.11381 A50 2.12518 0.00000 0.00006 -0.00002 0.00004 2.12523 A51 2.06732 -0.00000 0.00003 -0.00002 0.00000 2.06732 A52 2.12265 0.00000 -0.00004 0.00005 0.00000 2.12265 A53 2.09322 -0.00000 0.00001 -0.00002 -0.00001 2.09321 A54 1.92647 0.00000 0.00005 -0.00002 0.00004 1.92651 A55 2.14092 0.00002 -0.00013 0.00015 0.00002 2.14094 A56 2.21578 -0.00002 0.00008 -0.00014 -0.00006 2.21572 A57 1.92441 -0.00002 0.00008 -0.00008 0.00001 1.92441 A58 2.10788 0.00002 -0.00013 0.00010 -0.00003 2.10785 A59 2.25090 0.00000 0.00005 -0.00003 0.00002 2.25092 A60 2.06752 -0.00000 0.00002 -0.00002 0.00001 2.06753 A61 2.08358 -0.00000 -0.00003 0.00001 -0.00003 2.08355 A62 2.13208 0.00001 0.00001 0.00001 0.00002 2.13211 A63 2.12485 0.00001 0.00009 -0.00006 0.00003 2.12488 A64 2.08333 -0.00000 -0.00001 0.00003 0.00002 2.08335 A65 2.07500 -0.00000 -0.00008 0.00003 -0.00005 2.07496 A66 2.00434 -0.00001 -0.00006 0.00008 0.00002 2.00435 A67 2.12305 0.00000 0.00009 -0.00007 0.00002 2.12307 A68 2.15579 0.00000 -0.00003 -0.00001 -0.00004 2.15575 A69 2.10846 0.00000 0.00005 -0.00003 0.00002 2.10848 A70 2.09920 -0.00000 0.00002 0.00001 0.00003 2.09923 A71 2.07551 -0.00000 -0.00006 0.00001 -0.00005 2.07546 A72 2.10845 -0.00001 0.00006 -0.00004 0.00002 2.10847 A73 2.07282 -0.00000 -0.00001 0.00001 0.00000 2.07282 A74 2.10191 0.00001 -0.00005 0.00003 -0.00002 2.10189 A75 2.09067 0.00001 0.00000 0.00002 0.00003 2.09070 A76 2.10047 0.00000 0.00001 -0.00002 -0.00001 2.10046 A77 2.09204 -0.00001 -0.00001 -0.00000 -0.00002 2.09202 A78 2.09058 0.00001 0.00001 0.00002 0.00002 2.09061 A79 2.10097 -0.00000 0.00000 -0.00002 -0.00001 2.10095 A80 2.09163 -0.00001 -0.00001 0.00000 -0.00001 2.09162 A81 2.09320 -0.00001 -0.00004 -0.00001 -0.00005 2.09315 A82 2.09406 0.00001 0.00001 0.00002 0.00003 2.09409 A83 2.09592 0.00001 0.00003 -0.00001 0.00002 2.09594 A84 3.14110 0.00002 -0.00025 0.00030 0.00005 3.14115 A85 3.14122 0.00004 0.00022 0.00054 0.00076 3.14198 D1 0.00570 -0.00001 -0.00010 0.00005 -0.00005 0.00565 D2 -3.12933 -0.00000 0.00016 -0.00015 0.00001 -3.12931 D3 -0.00519 0.00001 0.00013 -0.00006 0.00007 -0.00512 D4 3.13658 -0.00000 0.00033 -0.00012 0.00021 3.13679 D5 -2.88353 0.00001 -0.00011 0.00020 0.00010 -2.88344 D6 -0.80653 -0.00000 -0.00002 0.00006 0.00003 -0.80650 D7 1.31668 -0.00000 0.00005 0.00007 0.00012 1.31680 D8 3.02717 -0.00001 0.00016 -0.00022 -0.00006 3.02711 D9 0.01486 -0.00000 -0.00009 0.00012 0.00004 0.01490 D10 -1.01321 0.00000 -0.00010 -0.00003 -0.00013 -1.01335 D11 1.06159 0.00000 -0.00043 0.00020 -0.00024 1.06135 D12 3.12953 0.00001 -0.00051 0.00029 -0.00023 3.12930 D13 1.96912 -0.00001 0.00017 -0.00043 -0.00025 1.96887 D14 -2.23926 -0.00001 -0.00016 -0.00020 -0.00036 -2.23962 D15 -0.17132 -0.00000 -0.00024 -0.00011 -0.00035 -0.17167 D16 -0.02127 0.00000 0.00010 -0.00015 -0.00005 -0.02132 D17 3.12575 0.00000 -0.00003 0.00001 -0.00002 3.12573 D18 -3.01643 0.00001 -0.00015 0.00021 0.00006 -3.01637 D19 0.13059 0.00001 -0.00028 0.00037 0.00009 0.13068 D20 -0.00447 0.00000 0.00004 -0.00003 0.00001 -0.00445 D21 3.13029 0.00000 -0.00024 0.00018 -0.00005 3.13024 D22 0.00032 0.00000 0.00007 -0.00002 0.00004 0.00036 D23 -3.13796 -0.00000 -0.00012 0.00001 -0.00012 -3.13808 D24 -0.00410 0.00000 0.00005 -0.00006 -0.00001 -0.00411 D25 3.13214 0.00000 -0.00002 -0.00000 -0.00003 3.13212 D26 0.01731 -0.00000 -0.00006 0.00010 0.00004 0.01735 D27 -3.12999 -0.00000 0.00007 -0.00006 0.00001 -3.12999 D28 -0.00809 -0.00000 0.00001 -0.00002 -0.00002 -0.00811 D29 3.13896 0.00000 0.00008 -0.00008 -0.00000 3.13896 D30 -0.91924 -0.00000 0.00042 -0.00007 0.00035 -0.91889 D31 1.23345 0.00001 0.00044 0.00001 0.00046 1.23391 D32 -2.99972 0.00000 0.00038 -0.00003 0.00035 -2.99938 D33 -2.98046 -0.00001 0.00041 -0.00004 0.00037 -2.98009 D34 -0.82777 0.00000 0.00043 0.00005 0.00048 -0.82729 D35 1.22224 -0.00000 0.00036 0.00001 0.00037 1.22261 D36 1.17559 -0.00000 0.00026 0.00005 0.00031 1.17589 D37 -2.95491 0.00001 0.00028 0.00013 0.00041 -2.95449 D38 -0.90490 0.00000 0.00022 0.00009 0.00031 -0.90459 D39 1.28870 0.00000 -0.00023 0.00017 -0.00005 1.28865 D40 -0.79342 -0.00000 -0.00001 -0.00003 -0.00004 -0.79346 D41 -2.89723 -0.00000 0.00009 -0.00010 -0.00002 -2.89725 D42 -2.94895 0.00000 -0.00019 0.00013 -0.00006 -2.94901 D43 1.25212 -0.00001 0.00002 -0.00007 -0.00005 1.25207 D44 -0.85169 -0.00000 0.00012 -0.00014 -0.00002 -0.85172 D45 -0.83366 0.00001 -0.00017 0.00011 -0.00006 -0.83372 D46 -2.91578 0.00000 0.00004 -0.00009 -0.00005 -2.91583 D47 1.26359 0.00000 0.00014 -0.00016 -0.00002 1.26357 D48 -3.03768 0.00000 -0.00002 0.00015 0.00012 -3.03755 D49 0.10474 -0.00000 0.00019 -0.00005 0.00014 0.10488 D50 1.18658 -0.00000 0.00008 0.00004 0.00012 1.18670 D51 -1.95420 -0.00001 0.00030 -0.00016 0.00014 -1.95405 D52 -0.93471 0.00001 -0.00003 0.00019 0.00015 -0.93456 D53 2.20770 0.00001 0.00018 -0.00001 0.00017 2.20788 D54 1.12687 -0.00000 -0.00022 0.00017 -0.00005 1.12683 D55 -0.97228 0.00000 -0.00022 0.00023 0.00001 -0.97227 D56 -3.06716 -0.00000 -0.00025 0.00024 -0.00001 -3.06717 D57 -1.03990 -0.00000 -0.00027 0.00014 -0.00014 -1.04004 D58 -3.13906 0.00000 -0.00028 0.00020 -0.00008 -3.13914 D59 1.04925 -0.00000 -0.00031 0.00020 -0.00010 1.04914 D60 -3.11236 0.00000 -0.00024 0.00018 -0.00007 -3.11242 D61 1.07167 0.00001 -0.00024 0.00024 -0.00001 1.07166 D62 -1.02321 0.00000 -0.00027 0.00024 -0.00003 -1.02324 D63 1.84654 0.00001 0.00095 0.00015 0.00111 1.84764 D64 -1.28774 0.00001 0.00125 -0.00007 0.00118 -1.28656 D65 -2.27526 0.00000 0.00105 0.00014 0.00119 -2.27407 D66 0.87366 0.00000 0.00134 -0.00009 0.00126 0.87492 D67 -0.18482 0.00000 0.00106 0.00012 0.00118 -0.18364 D68 2.96410 0.00000 0.00135 -0.00010 0.00125 2.96535 D69 0.00618 -0.00000 0.00015 -0.00016 -0.00000 0.00618 D70 3.13953 -0.00000 0.00023 -0.00021 0.00003 3.13955 D71 -3.13620 0.00000 -0.00006 0.00003 -0.00002 -3.13622 D72 -0.00285 0.00000 0.00003 -0.00002 0.00001 -0.00284 D73 -3.14139 0.00000 -0.00015 0.00013 -0.00002 -3.14140 D74 0.00686 0.00000 -0.00008 0.00008 -0.00001 0.00685 D75 0.00098 -0.00000 0.00005 -0.00005 -0.00000 0.00098 D76 -3.13396 -0.00000 0.00012 -0.00011 0.00001 -3.13395 D77 3.13612 -0.00000 0.00003 -0.00002 0.00001 3.13614 D78 -0.00246 -0.00000 0.00003 -0.00002 0.00002 -0.00244 D79 0.00266 -0.00000 -0.00005 0.00003 -0.00002 0.00264 D80 -3.13592 0.00000 -0.00005 0.00003 -0.00001 -3.13594 D81 0.00091 0.00000 -0.00010 0.00011 0.00000 0.00092 D82 -3.14071 -0.00000 0.00009 -0.00010 -0.00001 -3.14072 D83 3.13572 0.00000 -0.00017 0.00016 -0.00001 3.13571 D84 -0.00591 -0.00000 0.00002 -0.00004 -0.00002 -0.00593 D85 0.00395 -0.00001 -0.00014 0.00006 -0.00008 0.00388 D86 -3.13783 0.00000 -0.00036 0.00012 -0.00024 -3.13806 D87 -3.14125 -0.00000 0.00007 0.00003 0.00010 -3.14116 D88 0.00015 0.00000 -0.00015 0.00009 -0.00006 0.00009 D89 -3.05200 -0.00000 -0.00216 -0.00015 -0.00231 -3.05431 D90 0.08941 -0.00000 -0.00230 -0.00000 -0.00230 0.08711 D91 0.09335 -0.00001 -0.00237 -0.00012 -0.00249 0.09085 D92 -3.04843 -0.00001 -0.00251 0.00003 -0.00248 -3.05091 D93 -3.14152 0.00000 -0.00003 0.00003 -0.00000 -3.14152 D94 -0.00057 0.00000 -0.00001 0.00003 0.00002 -0.00055 D95 -0.00295 0.00000 -0.00003 0.00002 -0.00001 -0.00296 D96 3.13800 0.00000 -0.00001 0.00003 0.00002 3.13801 D97 3.13981 -0.00000 0.00010 -0.00009 0.00001 3.13981 D98 -0.00114 -0.00000 0.00008 -0.00010 -0.00001 -0.00115 D99 -0.00176 0.00000 -0.00009 0.00011 0.00002 -0.00174 D100 3.14048 0.00000 -0.00011 0.00010 -0.00000 3.14048 D101 -3.13872 -0.00000 -0.00020 0.00009 -0.00011 -3.13883 D102 0.00975 -0.00000 -0.00033 0.00007 -0.00026 0.00949 D103 0.00306 -0.00000 -0.00006 -0.00006 -0.00012 0.00293 D104 -3.13166 -0.00000 -0.00019 -0.00008 -0.00028 -3.13193 D105 3.13964 0.00000 0.00017 -0.00008 0.00009 3.13973 D106 -0.00004 0.00000 0.00017 -0.00008 0.00009 0.00006 D107 -0.00213 0.00000 0.00003 0.00006 0.00010 -0.00203 D108 3.14138 0.00000 0.00003 0.00007 0.00010 3.14148 D109 -0.00206 0.00000 0.00004 0.00004 0.00008 -0.00198 D110 -3.14008 -0.00000 -0.00002 -0.00000 -0.00002 -3.14010 D111 3.13275 0.00000 0.00017 0.00006 0.00023 3.13298 D112 -0.00527 0.00000 0.00011 0.00002 0.00013 -0.00514 D113 0.00022 -0.00000 0.00002 -0.00004 -0.00002 0.00019 D114 -3.14062 0.00000 -0.00005 0.00002 -0.00003 -3.14065 D115 3.13986 -0.00000 0.00002 -0.00005 -0.00003 3.13983 D116 -0.00098 0.00000 -0.00005 0.00001 -0.00004 -0.00101 D117 0.00009 -0.00000 0.00001 -0.00002 -0.00000 0.00009 D118 -3.13984 -0.00000 -0.00001 -0.00006 -0.00006 -3.13990 D119 3.13813 0.00000 0.00007 0.00003 0.00010 3.13823 D120 -0.00180 -0.00000 0.00005 -0.00001 0.00004 -0.00176 D121 0.00082 0.00000 -0.00004 0.00002 -0.00002 0.00080 D122 3.14075 0.00000 -0.00002 0.00006 0.00004 3.14079 D123 -3.14152 -0.00000 0.00003 -0.00004 -0.00002 -3.14154 D124 -0.00160 0.00000 0.00005 -0.00000 0.00004 -0.00155 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.008183 0.000006 NO RMS Displacement 0.001480 0.000004 NO Predicted change in Energy=-1.082414D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742549 -1.572100 2.602880 2 9 0 -3.556460 -0.941812 1.734831 3 9 0 -6.924711 -0.956255 -1.505226 4 8 0 -0.782050 0.313056 -1.215432 5 7 0 -2.180972 1.986246 0.808365 6 7 0 1.562302 -1.045386 0.237953 7 7 0 -1.971983 2.727019 -0.300769 8 7 0 -3.793104 3.459354 0.802960 9 7 0 8.655627 0.779512 -1.744805 10 6 0 -1.502415 -0.185647 -0.116229 11 6 0 -0.864691 -1.547995 0.272741 12 6 0 -1.374247 0.812996 1.053564 13 6 0 -2.968166 -0.396078 -0.486451 14 6 0 -0.773461 -2.475436 -0.935625 15 6 0 0.490636 -1.366867 0.889313 16 6 0 -3.929324 -0.766673 0.446470 17 6 0 -3.407321 -0.222986 -1.796195 18 6 0 2.654875 -0.936309 1.066565 19 6 0 -5.260978 -0.961306 0.139841 20 6 0 -4.734693 -0.408241 -2.157256 21 6 0 -3.275692 2.426266 1.442160 22 6 0 2.395040 -1.185014 2.386922 23 6 0 -5.638529 -0.774511 -1.177783 24 6 0 3.951038 -0.572988 0.484682 25 6 0 -2.963741 3.597547 -0.255722 26 6 0 5.120428 -0.545490 1.251785 27 6 0 4.025603 -0.244619 -0.872691 28 6 0 6.330607 -0.197250 0.684385 29 6 0 5.231241 0.104316 -1.451319 30 6 0 6.392531 0.130374 -0.674097 31 6 0 7.640991 0.488752 -1.265045 32 1 0 -1.520697 -1.987904 1.024750 33 1 0 -0.330581 1.111592 1.134805 34 1 0 -1.697257 0.379357 1.994910 35 1 0 -0.096720 -2.052126 -1.673375 36 1 0 -1.753627 -2.609711 -1.390105 37 1 0 -0.395195 -3.449903 -0.632089 38 1 0 -1.018493 1.251111 -1.305575 39 1 0 -2.678497 0.057944 -2.541543 40 1 0 -5.972494 -1.244075 0.899928 41 1 0 -5.068561 -0.273151 -3.174990 42 1 0 -3.644431 1.974230 2.347647 43 1 0 3.069460 -1.162634 3.225369 44 1 0 -3.084309 4.356248 -1.010546 45 1 0 5.090186 -0.803827 2.300761 46 1 0 3.121809 -0.266586 -1.462954 47 1 0 7.229370 -0.179791 1.283433 48 1 0 5.280702 0.357567 -2.500416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430830 0.000000 3 F 8.720245 4.673680 0.000000 4 O 4.523021 4.239822 6.279125 0.000000 5 N 4.942580 3.365090 6.042687 2.975282 0.000000 6 N 2.557793 5.334145 8.664641 3.074683 4.850595 7 N 5.855108 4.484926 6.288620 2.842493 1.350036 8 N 7.009093 4.504958 5.884920 4.799953 2.183814 9 N 9.330019 12.814285 15.678558 9.464014 11.198516 10 C 3.788888 2.866585 5.650171 1.405659 2.456101 11 C 2.830786 3.122625 6.343119 2.384323 3.809246 12 C 3.545404 2.881932 6.362806 2.397703 1.444800 13 C 4.969548 2.361780 4.123826 2.411097 2.823419 14 C 3.954153 4.150713 6.361621 2.802508 4.992915 15 C 1.744103 4.156268 7.803191 2.978560 4.288055 16 C 5.208187 1.352618 3.580140 3.719283 3.281199 17 C 6.196240 3.606535 3.604772 2.741655 3.628825 18 C 2.534065 6.247183 9.918819 4.310554 5.656272 19 C 6.517819 2.334470 2.339717 4.849903 4.315255 20 C 7.349398 4.101374 2.349817 4.126826 4.588024 21 C 5.786231 3.392409 5.783068 4.212684 1.339301 22 C 1.710906 5.992055 10.102420 5.031408 5.786935 23 C 7.459740 3.584176 1.339594 4.976908 4.849872 24 C 3.972328 7.619805 11.062935 5.106621 6.652519 25 C 6.973769 4.991934 6.163413 4.058165 2.083578 26 C 4.695233 8.699356 12.363462 6.454727 7.740592 27 C 4.961879 8.048163 10.991629 4.852010 6.806195 28 C 6.066072 9.970552 13.456371 7.379674 8.788060 29 C 6.276565 9.405830 12.202249 6.021535 7.974255 30 C 6.749763 10.292470 13.387325 7.197293 8.896455 31 C 8.172911 11.680269 14.639173 8.425019 10.149506 32 H 2.790281 2.396425 6.055447 3.295213 4.034434 33 H 3.241768 3.870762 7.397858 2.522914 2.072567 34 H 3.182839 2.295598 6.431258 3.338906 2.055228 35 H 4.384194 4.981813 6.917417 2.504690 5.177991 36 H 4.821977 3.974584 5.430219 3.084969 5.112604 37 H 3.909685 4.678293 7.043807 3.827506 5.900477 38 H 5.133012 4.527058 6.308386 0.971586 2.522008 39 H 6.389499 4.478583 4.486969 2.328125 3.897148 40 H 6.935376 2.574032 2.602753 5.817225 4.981867 41 H 8.296991 5.180724 2.588443 4.749493 5.413886 42 H 5.646875 2.981038 5.847445 4.862948 2.123969 43 H 2.443291 6.795093 11.059139 6.060734 6.582127 44 H 7.927611 5.985771 6.573894 4.657229 3.121115 45 H 4.425321 8.666245 12.604226 6.934997 7.929785 46 H 4.888380 7.435122 10.070253 3.954411 6.193031 47 H 6.764489 10.822133 14.447059 8.406549 9.668089 48 H 7.096626 9.885401 12.316194 6.197591 8.323294 6 7 8 9 10 6 N 0.000000 7 N 5.197349 0.000000 8 N 7.020847 2.251891 0.000000 9 N 7.587940 10.900647 12.986283 0.000000 10 C 3.202669 2.956040 4.402067 10.332938 0.000000 11 C 2.478733 4.453173 5.824970 10.006209 1.553699 12 C 3.569611 2.419709 3.594007 10.412990 1.543414 13 C 4.633736 3.283382 4.148187 11.750661 1.526359 14 C 2.979617 5.376341 6.882053 10.007855 2.538882 15 C 1.294638 4.923483 6.453704 8.843788 2.525599 16 C 5.502646 4.073749 4.243223 12.867531 2.558145 17 C 5.432425 3.605416 4.523722 12.104641 2.540146 18 C 1.375577 6.057837 7.808186 6.845208 4.386976 19 C 6.824503 4.961388 4.704956 14.151121 3.846299 20 C 6.767210 4.572633 4.960620 13.449221 3.829225 21 C 6.075251 2.197251 1.320440 12.458929 3.520679 22 C 2.308900 6.449695 7.897608 7.754062 4.738634 23 C 7.343681 5.145233 5.025390 14.389558 4.310580 24 C 2.447467 6.825625 8.736866 5.378943 5.500117 25 C 6.502739 1.320391 1.351942 12.048585 4.058015 26 C 3.733365 7.963795 9.782191 4.820042 6.772223 27 C 2.818264 6.717795 8.812458 4.821467 5.579848 28 C 4.863678 8.857475 10.764494 3.501535 7.873839 29 C 4.199592 7.751695 9.888218 3.502633 6.870857 30 C 5.054242 8.766244 10.817161 2.586387 7.920938 31 C 6.446941 9.917103 11.993317 1.159395 9.239939 32 H 3.318474 4.918450 5.906406 10.903513 2.133143 33 H 3.006644 2.713794 4.196567 9.442159 2.149676 34 H 3.967558 3.295016 3.911483 11.014889 2.194105 35 H 2.723794 5.314216 7.083213 9.199286 2.807923 36 H 4.011616 5.451148 6.767758 10.952863 2.749901 37 H 3.220321 6.383604 7.832176 10.052038 3.485315 38 H 3.783765 2.024125 4.125618 9.695562 1.926914 39 H 5.189153 3.555867 4.898738 11.384981 2.706410 40 H 7.566428 5.763276 5.184726 15.002381 4.704726 41 H 7.497524 5.181792 5.602006 13.838600 4.699050 42 H 6.378006 3.221472 2.147965 13.017947 3.914586 43 H 3.348123 7.278680 8.621231 7.725271 5.746549 44 H 7.233768 2.096531 2.143738 12.294644 4.891932 45 H 4.093836 8.313185 9.966492 5.620136 7.048856 46 H 2.435503 6.021550 8.175146 5.638874 4.817019 47 H 5.827344 9.778759 11.617623 3.482054 8.843255 48 H 4.826328 7.940667 10.142354 3.484121 7.210417 11 12 13 14 15 11 C 0.000000 12 C 2.538426 0.000000 13 C 2.515530 2.524695 0.000000 14 C 1.525981 3.889936 3.056504 0.000000 15 C 1.499960 2.873424 3.846878 2.481385 0.000000 16 C 3.167431 3.064691 1.389786 3.845715 4.482454 17 C 3.535690 3.650722 1.392209 3.570900 4.869752 18 C 3.659461 4.392500 5.858524 4.258071 2.213758 19 C 4.437252 4.369178 2.443094 4.856647 5.814401 20 C 4.709654 4.805557 2.431534 4.632174 6.124101 21 C 4.793248 2.523716 3.432163 5.995141 5.373893 22 C 3.902225 4.469610 6.135363 4.769058 2.429538 23 C 5.048943 5.067858 2.784239 5.159522 6.495417 24 C 4.918008 5.532019 6.989262 5.287483 3.573283 25 C 5.582283 3.463300 4.000288 6.491589 6.155423 26 C 6.146966 6.638191 8.274609 6.576275 4.716038 27 C 5.189005 5.829870 7.006064 5.292592 4.106104 28 C 7.332548 7.779567 9.374304 7.634288 5.959467 29 C 6.546976 7.099939 8.271134 6.555724 5.487829 30 C 7.508708 7.985839 9.377368 7.629554 6.286362 31 C 8.880301 9.314268 10.674425 8.927370 7.694943 32 H 1.090588 2.804873 2.629221 2.153861 2.109382 33 H 2.846371 1.088576 3.443602 4.165284 2.622484 34 H 2.715459 1.085592 2.893728 4.194196 3.009737 35 H 2.152044 4.156584 3.520865 1.086943 2.716972 36 H 2.163909 4.222601 2.681765 1.088717 3.431781 37 H 2.157869 4.687460 3.995903 1.088488 2.727344 38 H 3.217099 2.425704 2.680565 3.752874 3.734811 39 H 3.713371 3.898200 2.124488 3.553330 4.883059 40 H 5.155132 5.039744 3.415718 5.649375 6.464305 41 H 5.584317 5.719120 3.413944 5.320968 6.972765 42 H 4.943507 2.859520 3.756036 6.230720 5.512572 43 H 4.933970 5.326010 7.128685 5.814238 3.485570 44 H 6.436895 4.442916 4.782549 7.212319 7.010260 45 H 6.334604 6.779270 8.536501 6.902958 4.844074 46 H 4.532860 5.264302 6.169127 4.508905 3.696870 47 H 8.270870 8.663757 10.352247 8.616235 6.853831 48 H 7.006242 7.558210 8.524546 6.864939 6.116263 16 17 18 19 20 16 C 0.000000 17 C 2.365930 0.000000 18 C 6.615509 6.741991 0.000000 19 C 1.380292 2.780179 7.969954 0.000000 20 C 2.748906 1.388021 8.079455 2.420643 0.000000 21 C 3.407858 4.186025 6.827856 4.136791 4.808213 22 C 6.628570 7.217434 1.368470 7.982107 8.490349 23 C 2.357889 2.380106 8.593243 1.383319 1.382187 24 C 7.882834 7.711702 1.466502 9.226643 9.080138 25 C 4.524582 4.143223 7.339833 5.120246 4.774772 26 C 9.088205 9.061826 2.503198 10.449063 10.428989 27 C 8.080445 7.490106 2.473468 9.369069 8.855489 28 C 10.278473 10.048938 3.768723 11.629494 11.426299 29 C 9.395540 8.651637 3.749708 10.665552 10.004045 30 C 10.421183 9.870211 4.258849 11.732797 11.238549 31 C 11.763399 11.083947 5.685821 13.058988 12.440185 32 H 2.761756 3.825181 4.306158 3.978274 4.790644 33 H 4.117357 4.454007 3.620981 5.440191 5.704714 34 H 2.948419 4.202334 4.640458 4.235418 5.204499 35 H 4.564535 3.784298 4.040247 5.580968 4.944421 36 H 3.391674 2.931905 5.316990 4.166471 3.784409 37 H 4.566518 4.565198 4.301919 5.519496 5.514444 38 H 3.951462 2.849591 4.889324 4.998270 4.157999 39 H 3.342572 1.079653 6.515508 3.859780 2.143117 40 H 2.146644 3.858991 8.634465 1.078863 3.402520 41 H 3.828368 2.159471 8.836404 3.390972 1.079583 42 H 3.347863 4.696318 7.056463 4.013104 5.211429 43 H 7.540692 8.249104 2.209872 8.885787 9.510340 44 H 5.392704 4.657356 8.078601 5.859835 5.170983 45 H 9.208221 9.451457 2.733410 10.575489 10.796233 46 H 7.322190 6.537774 2.658011 8.562868 7.888393 47 H 11.205417 11.073624 4.641697 12.566915 12.451078 48 H 9.735124 8.735829 4.614374 10.947028 10.050491 21 22 23 24 25 21 C 0.000000 22 C 6.789044 0.000000 23 C 4.763620 8.798515 0.000000 24 C 7.882761 2.532631 9.734691 0.000000 25 C 2.086148 7.653299 5.207647 8.108991 0.000000 26 C 8.908558 3.020806 11.032244 1.398812 9.208209 27 C 8.111787 3.764061 9.683456 1.398516 7.999614 28 C 9.986893 4.400340 12.126875 2.417314 10.083114 29 C 9.280711 4.943532 10.908669 2.417801 8.988318 30 C 10.159932 5.203847 12.075551 2.792557 9.986799 31 C 11.413014 6.607447 13.339756 4.219549 11.097012 32 H 4.768557 4.222930 4.824937 5.677459 5.909251 33 H 3.239833 3.777725 6.089315 4.646798 3.879055 34 H 2.643261 4.398616 5.189511 5.923764 4.126266 35 H 6.314145 4.842186 5.708726 4.819690 6.492177 36 H 5.974904 5.788534 4.301803 6.340841 6.425049 37 H 6.865067 4.693567 5.911688 5.330438 7.510369 38 H 3.745128 5.587615 5.046208 5.588255 3.223654 39 H 4.672845 7.181608 3.363720 7.314838 4.223166 40 H 4.586737 8.498839 2.156132 9.954862 5.816307 41 H 5.640861 9.352631 2.136601 9.738392 5.285329 42 H 1.077131 6.815979 4.894963 8.224969 3.142615 43 H 7.504731 1.076260 9.765626 2.938745 8.436636 44 H 3.126855 8.501273 5.733820 8.719472 1.076997 45 H 9.008808 2.723332 11.278584 2.156174 9.527509 46 H 7.524571 4.024084 8.779683 2.138876 7.309094 47 H 10.824650 5.059536 13.114652 3.397067 10.978925 48 H 9.645482 5.881554 11.057150 3.397757 9.138215 26 27 28 29 30 26 C 0.000000 27 C 2.408850 0.000000 28 C 1.381211 2.782044 0.000000 29 C 2.782319 1.382074 2.420904 0.000000 30 C 2.405007 2.404663 1.398802 1.397622 0.000000 31 C 3.709087 3.709825 2.447036 2.447321 1.426992 32 H 6.799753 6.115617 8.060103 7.489791 8.366144 33 H 5.698518 4.984545 6.803482 6.215828 7.031014 34 H 6.920145 6.431454 8.154541 7.743141 8.522339 35 H 6.168075 4.571841 7.092963 5.752106 6.918977 36 H 7.648086 6.265850 8.687825 7.493869 8.624420 37 H 6.512043 5.465821 7.586123 6.705252 7.674202 38 H 6.888702 5.278968 7.750287 6.355750 7.521841 39 H 8.693486 6.915314 9.572653 7.984654 9.261541 40 H 11.120465 10.203090 12.349436 11.526934 12.540355 41 H 11.112426 9.381110 12.035014 10.449854 11.737714 42 H 9.185459 8.609489 10.343266 9.833935 10.642902 43 H 2.912451 4.307093 4.245426 5.305645 5.283986 44 H 9.821552 8.469820 10.594705 9.349952 10.381798 45 H 1.080742 3.393647 2.125853 3.862994 3.379144 46 H 3.382613 1.079693 3.861639 2.141824 3.387845 47 H 2.140647 3.862278 1.080249 3.398839 2.151378 48 H 3.862669 2.141820 3.398982 1.080365 2.150168 31 32 33 34 35 31 C 0.000000 32 H 9.762864 0.000000 33 H 8.348244 3.321951 0.000000 34 H 9.891519 2.564431 1.773062 0.000000 35 H 8.154445 3.051510 4.236706 4.682963 0.000000 36 H 9.893177 2.504481 4.716812 4.516196 1.771011 37 H 8.971841 2.479781 4.892170 4.822834 1.768373 38 H 8.693071 4.021671 2.539319 3.480499 3.449104 39 H 10.407058 4.271351 4.487585 4.652477 3.445531 40 H 13.893047 4.515236 6.118457 4.702358 6.465257 41 H 12.874824 5.758952 6.552885 6.206394 5.489882 42 H 11.942317 4.686023 3.632731 2.541561 6.705700 43 H 6.617385 5.156873 4.593782 5.158813 5.900304 44 H 11.404138 6.843652 4.765852 5.174199 7.101570 45 H 4.570814 6.836228 5.866259 6.896582 6.652519 46 H 4.586143 5.541161 4.535055 5.966361 3.686646 47 H 2.666670 8.938672 7.670894 8.972374 8.119110 48 H 2.667267 8.011683 6.728290 8.300623 5.950403 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.931096 4.789741 0.000000 39 H 3.049193 4.600487 2.388907 0.000000 40 H 4.990797 6.190236 5.969282 4.938562 0.000000 41 H 4.431040 6.196648 4.713931 2.494651 4.285411 42 H 6.209545 6.989820 4.556806 5.339416 4.227677 43 H 6.830724 5.667047 6.562543 8.233231 9.336554 44 H 7.102068 8.265021 3.741192 4.580835 6.584462 45 H 7.982573 6.759640 7.385417 9.194726 11.159706 46 H 5.409752 4.815928 4.412513 5.908656 9.446959 47 H 9.682279 8.514508 8.762287 10.623219 13.250244 48 H 7.714876 7.085428 6.473479 7.964943 11.864317 41 42 43 44 45 41 H 0.000000 42 H 6.130122 0.000000 43 H 10.391494 7.462348 0.000000 44 H 5.482099 4.155142 9.288159 0.000000 45 H 11.552731 9.165878 2.250994 10.218292 0.000000 46 H 8.367393 8.082323 4.773470 7.751850 4.281201 47 H 13.081489 11.136063 4.694884 11.498259 2.449588 48 H 10.390385 10.284713 6.323387 9.390558 4.943322 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.475220 4.289939 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896871 0.0621739 0.0603916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.0824808675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0426599043 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000026 -0.000045 0.000079 Rot= 1.000000 -0.000082 -0.000002 0.000002 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1713. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3292 2972. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 484 431. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595624 A.U. after 7 cycles NFock= 7 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 -0.000032749 0.000002899 -0.000046861 2 9 -0.000006341 -0.000003316 -0.000012389 3 9 0.000004399 0.000000032 0.000004384 4 8 -0.000003784 0.000005624 -0.000016534 5 7 0.000027032 -0.000003261 0.000017294 6 7 0.000028115 0.000007128 0.000018573 7 7 0.000002017 0.000020741 -0.000013842 8 7 0.000027035 -0.000027891 -0.000010449 9 7 -0.000024472 0.000004020 0.000003843 10 6 0.000008868 -0.000030336 0.000000139 11 6 -0.000002698 0.000032715 0.000015768 12 6 -0.000012566 0.000007723 0.000013107 13 6 -0.000008191 0.000013439 -0.000054251 14 6 0.000003656 -0.000022468 -0.000018095 15 6 0.000013383 -0.000004571 0.000030676 16 6 -0.000024838 -0.000013257 0.000044877 17 6 0.000023112 0.000005151 0.000027689 18 6 -0.000044829 0.000001399 -0.000016080 19 6 0.000025287 0.000001421 0.000015669 20 6 -0.000027210 -0.000012731 0.000006698 21 6 -0.000002116 -0.000026659 0.000010884 22 6 0.000026279 -0.000015735 0.000022280 23 6 0.000003296 0.000010355 -0.000041315 24 6 0.000022744 -0.000001313 0.000003218 25 6 -0.000029796 0.000010177 0.000013788 26 6 0.000015541 0.000007289 -0.000011463 27 6 -0.000001918 0.000010661 -0.000037193 28 6 -0.000030920 -0.000008667 0.000016374 29 6 -0.000002713 -0.000004905 0.000030089 30 6 -0.000000483 0.000012672 -0.000025130 31 6 0.000028567 0.000001943 0.000001368 32 1 0.000004659 -0.000012545 0.000006259 33 1 0.000000644 0.000000345 0.000000288 34 1 -0.000009293 -0.000011761 -0.000009200 35 1 -0.000001215 0.000005892 0.000000029 36 1 0.000001444 0.000003820 -0.000002183 37 1 -0.000003909 0.000002074 -0.000006830 38 1 0.000001676 0.000007429 0.000003770 39 1 0.000002808 0.000002322 0.000003787 40 1 -0.000001652 -0.000003995 -0.000001624 41 1 -0.000004636 0.000004884 0.000000244 42 1 -0.000008932 0.000010783 0.000010992 43 1 0.000006434 0.000001149 -0.000005496 44 1 0.000002130 0.000001057 0.000002047 45 1 -0.000000496 -0.000002983 0.000005487 46 1 0.000000215 0.000001609 0.000005544 47 1 0.000006603 0.000001760 0.000001116 48 1 -0.000000188 0.000007884 -0.000007348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054251 RMS 0.000016267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036802 RMS 0.000008370 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= -8.57D-08 DEPred=-1.08D-07 R= 7.92D-01 Trust test= 7.92D-01 RLast= 5.90D-03 DXMaxT set to 4.92D-01 ITU= 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00082 0.00247 0.00425 0.00610 0.00687 Eigenvalues --- 0.00800 0.01085 0.01324 0.01568 0.01743 Eigenvalues --- 0.01769 0.01803 0.01854 0.02045 0.02108 Eigenvalues --- 0.02118 0.02179 0.02186 0.02195 0.02221 Eigenvalues --- 0.02225 0.02230 0.02240 0.02255 0.02260 Eigenvalues --- 0.02284 0.02298 0.02315 0.02318 0.02331 Eigenvalues --- 0.02417 0.02483 0.02528 0.02562 0.02649 Eigenvalues --- 0.02955 0.03971 0.04803 0.05048 0.05251 Eigenvalues --- 0.05536 0.05674 0.05751 0.05978 0.06103 Eigenvalues --- 0.06710 0.08232 0.08364 0.09334 0.12902 Eigenvalues --- 0.15441 0.15890 0.15975 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16014 0.16050 0.16106 0.16629 0.16863 Eigenvalues --- 0.18220 0.19020 0.19740 0.22033 0.22437 Eigenvalues --- 0.22849 0.22891 0.23163 0.23676 0.23992 Eigenvalues --- 0.24405 0.24633 0.24852 0.25002 0.25020 Eigenvalues --- 0.25074 0.25212 0.25720 0.26157 0.27412 Eigenvalues --- 0.27690 0.28287 0.29352 0.29688 0.31256 Eigenvalues --- 0.31579 0.32692 0.33877 0.34631 0.34933 Eigenvalues --- 0.34976 0.35023 0.35201 0.35295 0.35862 Eigenvalues --- 0.35934 0.35939 0.35973 0.36024 0.36052 Eigenvalues --- 0.36146 0.36344 0.36405 0.36453 0.36574 Eigenvalues --- 0.37704 0.41210 0.41809 0.42185 0.42916 Eigenvalues --- 0.43490 0.45167 0.46097 0.46179 0.47001 Eigenvalues --- 0.47301 0.47847 0.48040 0.48188 0.48382 Eigenvalues --- 0.48877 0.49471 0.50549 0.51691 0.53332 Eigenvalues --- 0.53583 0.54929 0.56539 0.57729 0.61526 Eigenvalues --- 0.64783 0.65910 1.28872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.36200980D-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=F Rises=F RFO-DIIS coefs: 1.17541 0.01485 -0.14349 -0.26149 0.16660 RFO-DIIS coefs: -0.02022 0.06835 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00083013 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29588 -0.00004 -0.00011 -0.00004 -0.00015 3.29572 R2 3.23314 0.00002 -0.00001 0.00005 0.00005 3.23319 R3 2.55608 -0.00001 -0.00001 -0.00001 -0.00002 2.55605 R4 2.53147 -0.00001 0.00004 -0.00003 0.00001 2.53148 R5 2.65631 0.00001 0.00003 0.00002 0.00005 2.65636 R6 1.83603 0.00001 0.00000 0.00001 0.00001 1.83604 R7 2.55120 0.00003 0.00002 0.00003 0.00005 2.55125 R8 2.73028 -0.00002 0.00004 -0.00005 -0.00001 2.73027 R9 2.53091 -0.00000 -0.00003 0.00002 -0.00001 2.53090 R10 2.44651 0.00000 0.00002 -0.00001 0.00001 2.44652 R11 2.59946 -0.00003 -0.00002 -0.00005 -0.00006 2.59940 R12 2.49518 0.00000 -0.00001 0.00002 0.00001 2.49519 R13 2.49527 -0.00001 0.00001 -0.00002 -0.00001 2.49526 R14 2.55480 -0.00002 -0.00002 -0.00003 -0.00005 2.55475 R15 2.19094 -0.00002 -0.00001 -0.00001 -0.00002 2.19092 R16 2.93607 -0.00000 -0.00008 0.00002 -0.00007 2.93600 R17 2.91663 0.00000 0.00002 0.00000 0.00002 2.91665 R18 2.88440 0.00001 -0.00003 0.00003 0.00001 2.88441 R19 2.88369 0.00002 -0.00001 0.00005 0.00004 2.88372 R20 2.83451 0.00001 0.00000 0.00001 0.00001 2.83452 R21 2.06091 0.00001 0.00001 0.00002 0.00003 2.06094 R22 2.05711 0.00000 0.00001 -0.00001 0.00000 2.05711 R23 2.05147 -0.00000 0.00001 -0.00000 0.00001 2.05148 R24 2.62631 0.00003 0.00002 0.00003 0.00006 2.62637 R25 2.63089 -0.00002 -0.00004 -0.00003 -0.00006 2.63083 R26 2.05402 -0.00000 -0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00002 -0.00001 0.00001 2.05738 R28 2.05694 -0.00000 0.00001 -0.00001 -0.00000 2.05694 R29 2.60837 -0.00002 0.00002 -0.00004 -0.00002 2.60836 R30 2.62298 0.00002 0.00002 0.00002 0.00004 2.62302 R31 2.04025 -0.00000 0.00000 -0.00000 0.00000 2.04025 R32 2.58603 0.00001 0.00002 0.00001 0.00003 2.58606 R33 2.77129 0.00002 -0.00000 0.00003 0.00003 2.77132 R34 2.61409 0.00002 -0.00002 0.00005 0.00002 2.61412 R35 2.03875 0.00000 -0.00001 0.00001 -0.00000 2.03875 R36 2.61195 -0.00002 -0.00002 -0.00002 -0.00004 2.61191 R37 2.04012 0.00000 -0.00001 0.00001 -0.00000 2.04011 R38 2.03548 0.00000 0.00001 -0.00000 0.00001 2.03549 R39 2.03384 0.00000 -0.00000 0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 -0.00001 -0.00000 -0.00001 2.64336 R41 2.64281 0.00002 -0.00003 0.00003 -0.00000 2.64281 R42 2.03523 0.00000 0.00000 0.00001 0.00001 2.03524 R43 2.61011 -0.00002 -0.00000 -0.00003 -0.00003 2.61008 R44 2.04231 0.00001 0.00001 0.00001 0.00002 2.04233 R45 2.61174 -0.00001 0.00002 -0.00002 -0.00000 2.61174 R46 2.04032 -0.00000 0.00001 -0.00001 0.00000 2.04033 R47 2.64335 0.00001 -0.00002 0.00003 0.00001 2.64336 R48 2.04138 0.00001 0.00000 0.00001 0.00001 2.04139 R49 2.64112 -0.00001 -0.00002 -0.00000 -0.00002 2.64110 R50 2.04159 0.00001 -0.00000 0.00002 0.00001 2.04161 R51 2.69662 0.00000 0.00003 -0.00001 0.00002 2.69664 A1 1.55966 0.00001 0.00002 0.00000 0.00002 1.55969 A2 1.86542 0.00000 -0.00002 0.00004 0.00002 1.86544 A3 2.09274 0.00002 0.00000 0.00005 0.00006 2.09280 A4 1.91245 -0.00000 0.00001 -0.00004 -0.00002 1.91242 A5 2.26905 -0.00002 -0.00004 -0.00005 -0.00009 2.26896 A6 1.95422 0.00001 -0.00001 -0.00000 -0.00001 1.95420 A7 1.79000 -0.00000 -0.00003 0.00004 0.00001 1.79001 A8 1.79124 0.00003 -0.00001 0.00005 0.00004 1.79128 A9 1.87183 0.00000 0.00001 0.00005 0.00006 1.87189 A10 1.89713 0.00001 -0.00005 0.00006 0.00001 1.89714 A11 1.92983 -0.00001 -0.00004 -0.00000 -0.00004 1.92978 A12 1.92145 -0.00001 -0.00002 -0.00004 -0.00006 1.92139 A13 1.91133 0.00002 0.00005 0.00004 0.00008 1.91142 A14 1.93134 -0.00001 0.00006 -0.00010 -0.00004 1.93130 A15 1.93822 -0.00001 -0.00000 -0.00002 -0.00002 1.93820 A16 1.94755 0.00000 0.00002 0.00001 0.00004 1.94759 A17 1.85399 0.00001 0.00001 0.00004 0.00005 1.85404 A18 1.92290 0.00001 0.00006 -0.00002 0.00005 1.92295 A19 1.91435 -0.00000 -0.00002 -0.00000 -0.00002 1.91432 A20 1.88471 -0.00001 -0.00008 -0.00002 -0.00010 1.88461 A21 1.92883 -0.00000 0.00002 -0.00002 -0.00000 1.92882 A22 1.90207 0.00000 0.00002 0.00002 0.00004 1.90212 A23 1.88115 0.00000 -0.00005 0.00003 -0.00002 1.88113 A24 1.88984 0.00000 -0.00007 0.00004 -0.00003 1.88982 A25 1.95417 -0.00001 0.00005 -0.00012 -0.00007 1.95410 A26 1.90723 0.00000 0.00003 0.00005 0.00008 1.90731 A27 2.13894 0.00000 -0.00003 -0.00001 -0.00003 2.13891 A28 2.11059 -0.00001 0.00002 -0.00001 0.00000 2.11059 A29 2.03366 0.00001 0.00001 0.00002 0.00003 2.03368 A30 1.91558 -0.00001 -0.00002 -0.00003 -0.00005 1.91553 A31 1.93018 -0.00000 0.00001 -0.00004 -0.00003 1.93014 A32 1.92203 0.00001 0.00002 0.00003 0.00005 1.92209 A33 1.90205 0.00000 -0.00003 0.00001 -0.00002 1.90203 A34 1.89817 0.00000 0.00002 0.00003 0.00004 1.89822 A35 1.89532 -0.00000 -0.00000 0.00001 0.00000 1.89533 A36 1.98665 0.00000 0.00001 0.00002 0.00003 1.98668 A37 2.11784 -0.00002 -0.00008 -0.00002 -0.00010 2.11774 A38 2.17868 0.00001 0.00007 0.00000 0.00007 2.17874 A39 2.07518 0.00001 -0.00000 0.00002 0.00001 2.07519 A40 2.04798 0.00000 0.00001 0.00002 0.00003 2.04801 A41 2.16000 -0.00001 -0.00000 -0.00004 -0.00004 2.15996 A42 2.12914 0.00000 -0.00001 0.00001 -0.00000 2.12913 A43 2.05882 -0.00001 0.00003 -0.00005 -0.00001 2.05881 A44 2.09521 0.00000 -0.00002 0.00004 0.00002 2.09523 A45 1.99981 0.00001 -0.00000 0.00003 0.00002 1.99984 A46 2.07447 -0.00001 -0.00002 -0.00003 -0.00005 2.07441 A47 2.20890 0.00000 0.00002 0.00000 0.00003 2.20893 A48 2.04415 0.00001 -0.00002 0.00003 0.00001 2.04415 A49 2.11381 -0.00000 -0.00001 0.00001 -0.00000 2.11380 A50 2.12523 -0.00000 0.00003 -0.00003 -0.00000 2.12522 A51 2.06732 -0.00000 -0.00000 -0.00001 -0.00001 2.06731 A52 2.12265 0.00001 -0.00000 0.00003 0.00003 2.12268 A53 2.09321 -0.00000 0.00000 -0.00002 -0.00001 2.09320 A54 1.92651 -0.00001 0.00000 -0.00000 -0.00000 1.92650 A55 2.14094 0.00002 0.00006 0.00005 0.00011 2.14106 A56 2.21572 -0.00001 -0.00006 -0.00005 -0.00011 2.21561 A57 1.92441 -0.00002 -0.00002 -0.00004 -0.00006 1.92435 A58 2.10785 0.00002 0.00001 0.00006 0.00007 2.10792 A59 2.25092 0.00000 0.00001 -0.00002 -0.00001 2.25091 A60 2.06753 -0.00001 -0.00000 -0.00002 -0.00002 2.06751 A61 2.08355 0.00000 -0.00002 0.00003 0.00001 2.08356 A62 2.13211 0.00000 0.00003 -0.00001 0.00002 2.13212 A63 2.12488 -0.00000 0.00002 -0.00001 0.00002 2.12489 A64 2.08335 -0.00000 -0.00000 -0.00002 -0.00002 2.08333 A65 2.07496 0.00001 -0.00002 0.00003 0.00001 2.07497 A66 2.00435 -0.00001 0.00003 -0.00004 -0.00002 2.00433 A67 2.12307 -0.00000 -0.00000 -0.00000 -0.00000 2.12306 A68 2.15575 0.00001 -0.00003 0.00005 0.00002 2.15577 A69 2.10848 -0.00000 0.00001 -0.00001 -0.00000 2.10848 A70 2.09923 0.00000 0.00000 -0.00000 -0.00000 2.09923 A71 2.07546 0.00000 -0.00001 0.00001 0.00000 2.07546 A72 2.10847 -0.00001 0.00001 -0.00004 -0.00003 2.10844 A73 2.07282 -0.00000 -0.00000 -0.00002 -0.00002 2.07280 A74 2.10189 0.00001 -0.00000 0.00005 0.00005 2.10194 A75 2.09070 0.00000 0.00002 0.00000 0.00002 2.09072 A76 2.10046 0.00000 -0.00001 0.00002 0.00001 2.10047 A77 2.09202 -0.00000 -0.00001 -0.00002 -0.00003 2.09199 A78 2.09061 0.00001 0.00002 0.00003 0.00004 2.09065 A79 2.10095 -0.00000 -0.00000 -0.00001 -0.00002 2.10094 A80 2.09162 -0.00000 -0.00001 -0.00001 -0.00002 2.09160 A81 2.09315 -0.00000 -0.00003 -0.00001 -0.00004 2.09311 A82 2.09409 0.00000 0.00003 0.00001 0.00003 2.09413 A83 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A84 3.14115 0.00002 -0.00005 0.00018 0.00013 3.14128 A85 3.14198 -0.00001 -0.00003 -0.00021 -0.00024 3.14174 D1 0.00565 -0.00000 -0.00000 -0.00019 -0.00019 0.00545 D2 -3.12931 -0.00000 0.00002 -0.00015 -0.00013 -3.12945 D3 -0.00512 0.00000 0.00001 0.00020 0.00021 -0.00491 D4 3.13679 -0.00000 -0.00001 0.00003 0.00002 3.13681 D5 -2.88344 0.00001 0.00011 0.00015 0.00026 -2.88317 D6 -0.80650 0.00000 0.00007 0.00016 0.00023 -0.80627 D7 1.31680 -0.00001 0.00008 0.00008 0.00015 1.31695 D8 3.02711 -0.00001 -0.00013 -0.00033 -0.00046 3.02664 D9 0.01490 -0.00000 0.00002 -0.00008 -0.00006 0.01484 D10 -1.01335 -0.00000 0.00004 0.00009 0.00013 -1.01321 D11 1.06135 0.00000 -0.00002 0.00015 0.00013 1.06148 D12 3.12930 0.00001 -0.00000 0.00024 0.00024 3.12954 D13 1.96887 -0.00001 -0.00014 -0.00021 -0.00035 1.96851 D14 -2.23962 -0.00000 -0.00021 -0.00015 -0.00036 -2.23998 D15 -0.17167 0.00000 -0.00019 -0.00006 -0.00025 -0.17192 D16 -0.02132 0.00000 -0.00003 0.00009 0.00007 -0.02125 D17 3.12573 0.00000 0.00005 0.00003 0.00008 3.12581 D18 -3.01637 0.00001 0.00014 0.00037 0.00051 -3.01586 D19 0.13068 0.00001 0.00022 0.00030 0.00052 0.13120 D20 -0.00445 0.00000 -0.00000 0.00012 0.00012 -0.00433 D21 3.13024 0.00000 -0.00002 0.00008 0.00006 3.13030 D22 0.00036 0.00000 0.00001 0.00003 0.00004 0.00040 D23 -3.13808 -0.00000 -0.00003 -0.00004 -0.00006 -3.13814 D24 -0.00411 0.00000 -0.00001 0.00005 0.00004 -0.00408 D25 3.13212 0.00000 -0.00001 0.00000 -0.00001 3.13211 D26 0.01735 -0.00000 0.00002 -0.00006 -0.00004 0.01731 D27 -3.12999 -0.00000 -0.00007 0.00001 -0.00005 -3.13004 D28 -0.00811 0.00000 -0.00000 0.00000 0.00000 -0.00811 D29 3.13896 0.00000 -0.00001 0.00005 0.00005 3.13901 D30 -0.91889 -0.00000 0.00019 0.00004 0.00024 -0.91866 D31 1.23391 0.00000 0.00029 0.00002 0.00031 1.23422 D32 -2.99938 0.00000 0.00021 0.00003 0.00024 -2.99913 D33 -2.98009 -0.00000 0.00026 -0.00003 0.00023 -2.97986 D34 -0.82729 0.00000 0.00036 -0.00006 0.00030 -0.82699 D35 1.22261 -0.00000 0.00028 -0.00004 0.00023 1.22285 D36 1.17589 0.00000 0.00017 0.00009 0.00026 1.17616 D37 -2.95449 0.00001 0.00027 0.00007 0.00034 -2.95415 D38 -0.90459 0.00000 0.00019 0.00008 0.00027 -0.90432 D39 1.28865 -0.00000 -0.00008 -0.00010 -0.00018 1.28847 D40 -0.79346 -0.00000 -0.00007 -0.00014 -0.00021 -0.79367 D41 -2.89725 -0.00001 -0.00009 -0.00016 -0.00025 -2.89750 D42 -2.94901 0.00000 -0.00011 -0.00003 -0.00014 -2.94914 D43 1.25207 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0.00000 0.00002 0.00021 0.00023 1.07189 D62 -1.02324 0.00000 0.00000 0.00021 0.00021 -1.02303 D63 1.84764 0.00000 0.00072 -0.00006 0.00066 1.84830 D64 -1.28656 0.00000 0.00074 -0.00002 0.00072 -1.28583 D65 -2.27407 0.00000 0.00078 -0.00009 0.00069 -2.27338 D66 0.87492 0.00000 0.00080 -0.00004 0.00076 0.87568 D67 -0.18364 -0.00000 0.00074 -0.00011 0.00063 -0.18301 D68 2.96535 -0.00000 0.00077 -0.00007 0.00070 2.96605 D69 0.00618 -0.00000 -0.00008 -0.00004 -0.00013 0.00605 D70 3.13955 -0.00000 -0.00004 -0.00007 -0.00012 3.13944 D71 -3.13622 0.00000 -0.00003 0.00003 -0.00000 -3.13622 D72 -0.00284 -0.00000 0.00001 -0.00000 0.00001 -0.00284 D73 -3.14140 0.00000 0.00006 0.00004 0.00009 -3.14131 D74 0.00685 0.00000 0.00008 0.00003 0.00011 0.00697 D75 0.00098 -0.00000 0.00000 -0.00003 -0.00003 0.00095 D76 -3.13395 -0.00000 0.00003 -0.00004 -0.00001 -3.13396 D77 3.13614 -0.00000 0.00001 -0.00001 0.00000 3.13614 D78 -0.00244 -0.00000 0.00002 -0.00001 0.00001 -0.00244 D79 0.00264 0.00000 -0.00003 0.00002 -0.00001 0.00264 D80 -3.13594 0.00000 -0.00002 0.00002 -0.00000 -3.13594 D81 0.00092 0.00000 -0.00000 0.00005 0.00005 0.00096 D82 -3.14072 -0.00000 -0.00001 -0.00003 -0.00004 -3.14076 D83 3.13571 0.00000 -0.00003 0.00005 0.00003 3.13574 D84 -0.00593 -0.00000 -0.00004 -0.00002 -0.00006 -0.00598 D85 0.00388 -0.00000 -0.00001 -0.00018 -0.00019 0.00369 D86 -3.13806 0.00000 0.00001 0.00001 0.00002 -3.13805 D87 -3.14116 -0.00000 0.00003 -0.00010 -0.00007 -3.14123 D88 0.00009 0.00000 0.00005 0.00009 0.00013 0.00022 D89 -3.05431 -0.00000 -0.00036 0.00001 -0.00034 -3.05465 D90 0.08711 -0.00000 -0.00033 -0.00001 -0.00034 0.08677 D91 0.09085 -0.00000 -0.00039 -0.00007 -0.00046 0.09039 D92 -3.05091 -0.00000 -0.00037 -0.00009 -0.00046 -3.05137 D93 -3.14152 0.00000 0.00002 -0.00000 0.00001 -3.14151 D94 -0.00055 0.00000 0.00003 -0.00000 0.00003 -0.00052 D95 -0.00296 0.00000 0.00001 -0.00000 0.00001 -0.00295 D96 3.13801 0.00000 0.00003 -0.00000 0.00002 3.13804 D97 3.13981 -0.00000 -0.00000 -0.00003 -0.00003 3.13978 D98 -0.00115 -0.00000 -0.00002 -0.00003 -0.00005 -0.00120 D99 -0.00174 0.00000 0.00001 0.00004 0.00006 -0.00168 D100 3.14048 0.00000 -0.00000 0.00004 0.00004 3.14052 D101 -3.13883 0.00000 -0.00001 -0.00001 -0.00002 -3.13885 D102 0.00949 0.00000 -0.00003 -0.00000 -0.00003 0.00946 D103 0.00293 -0.00000 -0.00004 0.00001 -0.00002 0.00291 D104 -3.13193 -0.00000 -0.00005 0.00002 -0.00003 -3.13197 D105 3.13973 -0.00000 0.00000 0.00001 0.00001 3.13974 D106 0.00006 -0.00000 0.00001 0.00000 0.00001 0.00006 D107 -0.00203 0.00000 0.00003 -0.00001 0.00002 -0.00201 D108 3.14148 0.00000 0.00003 -0.00002 0.00001 3.14149 D109 -0.00198 0.00000 0.00002 -0.00001 0.00002 -0.00196 D110 -3.14010 -0.00000 0.00000 -0.00000 0.00000 -3.14010 D111 3.13298 0.00000 0.00004 -0.00001 0.00002 3.13300 D112 -0.00514 0.00000 0.00002 -0.00001 0.00001 -0.00513 D113 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D114 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D115 3.13983 -0.00000 -0.00001 0.00001 0.00000 3.13983 D116 -0.00101 0.00000 -0.00000 0.00001 0.00001 -0.00100 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.13990 0.00000 -0.00001 0.00002 0.00001 -3.13989 D119 3.13823 0.00000 0.00002 -0.00001 0.00001 3.13824 D120 -0.00176 0.00000 0.00000 0.00001 0.00002 -0.00174 D121 0.00080 -0.00000 -0.00001 0.00001 -0.00001 0.00079 D122 3.14079 -0.00000 0.00000 -0.00002 -0.00001 3.14077 D123 -3.14154 -0.00000 -0.00002 0.00000 -0.00001 -3.14155 D124 -0.00155 -0.00000 0.00000 -0.00002 -0.00002 -0.00157 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.003620 0.000006 NO RMS Displacement 0.000830 0.000004 NO Predicted change in Energy=-4.611052D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742420 -1.573574 2.602481 2 9 0 -3.556021 -0.941530 1.735126 3 9 0 -6.925250 -0.955106 -1.503914 4 8 0 -0.782163 0.312355 -1.216096 5 7 0 -2.180064 1.986179 0.807769 6 7 0 1.562208 -1.045397 0.237938 7 7 0 -1.971187 2.726684 -0.301597 8 7 0 -3.792270 3.459191 0.802023 9 7 0 8.655112 0.781428 -1.744175 10 6 0 -1.502317 -0.186068 -0.116597 11 6 0 -0.864757 -1.548420 0.272488 12 6 0 -1.373654 0.812728 1.053025 13 6 0 -2.968222 -0.396182 -0.486405 14 6 0 -0.773692 -2.475994 -0.935813 15 6 0 0.490579 -1.367436 0.889094 16 6 0 -3.929223 -0.766377 0.446879 17 6 0 -3.407693 -0.223058 -1.796003 18 6 0 2.654733 -0.936737 1.066612 19 6 0 -5.261021 -0.960586 0.140649 20 6 0 -4.735251 -0.407924 -2.156666 21 6 0 -3.274749 2.426346 1.441515 22 6 0 2.394954 -1.186390 2.386818 23 6 0 -5.638898 -0.773771 -1.176892 24 6 0 3.950855 -0.572950 0.484893 25 6 0 -2.963019 3.597148 -0.256744 26 6 0 5.120210 -0.545408 1.252040 27 6 0 4.025380 -0.244165 -0.872381 28 6 0 6.330318 -0.196754 0.684780 29 6 0 5.230973 0.105194 -1.450844 30 6 0 6.392240 0.131279 -0.673607 31 6 0 7.640643 0.490090 -1.264438 32 1 0 -1.520768 -1.988222 1.024575 33 1 0 -0.329871 1.110977 1.134050 34 1 0 -1.696728 0.379293 1.994449 35 1 0 -0.096831 -2.052851 -1.673550 36 1 0 -1.753878 -2.610015 -1.390331 37 1 0 -0.395704 -3.450552 -0.632230 38 1 0 -1.018299 1.250498 -1.306202 39 1 0 -2.678984 0.057568 -2.541579 40 1 0 -5.972413 -1.243048 0.900964 41 1 0 -5.069408 -0.272779 -3.174297 42 1 0 -3.643467 1.974674 2.347196 43 1 0 3.069385 -1.164469 3.225264 44 1 0 -3.083675 4.355638 -1.011771 45 1 0 5.089987 -0.804036 2.300955 46 1 0 3.121592 -0.266164 -1.462655 47 1 0 7.229071 -0.179264 1.283855 48 1 0 5.280416 0.358772 -2.499871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430393 0.000000 3 F 8.719986 4.673678 0.000000 4 O 4.523562 4.239838 6.279078 0.000000 5 N 4.943051 3.365224 6.042502 2.975205 0.000000 6 N 2.557750 5.333725 8.664822 3.074700 4.849717 7 N 5.855729 4.485056 6.288393 2.842371 1.350062 8 N 7.009550 4.504757 5.883785 4.799597 2.183805 9 N 9.330067 12.813504 15.678678 9.463670 11.196646 10 C 3.789117 2.866583 5.650156 1.405684 2.456104 11 C 2.830640 3.122584 6.343280 2.384363 3.809193 12 C 3.545846 2.881910 6.362656 2.397737 1.444796 13 C 4.969541 2.361803 4.123808 2.411085 2.823424 14 C 3.953794 4.150886 6.362194 2.802413 4.992890 15 C 1.744022 4.155977 7.803270 2.978824 4.287853 16 C 5.207921 1.352605 3.580138 3.719293 3.281214 17 C 6.196289 3.606532 3.604777 2.741599 3.628695 18 C 2.534047 6.246631 9.918871 4.310828 5.655590 19 C 6.517490 2.334469 2.339717 4.849877 4.315179 20 C 7.349361 4.101385 2.349806 4.126789 4.587874 21 C 5.786610 3.392331 5.782380 4.212462 1.339297 22 C 1.710932 5.991557 10.102350 5.032027 5.787000 23 C 7.459529 3.584183 1.339600 4.976855 4.849715 24 C 3.972340 7.619194 11.063049 5.106719 6.651432 25 C 6.974369 4.991873 6.162607 4.057876 2.083609 26 C 4.695302 8.698693 12.363504 6.454878 7.739529 27 C 4.961836 8.047549 10.991840 4.851836 6.804768 28 C 6.066120 9.969835 13.456431 7.379695 8.786746 29 C 6.276529 9.405175 12.202492 6.021281 7.972635 30 C 6.749796 10.291784 13.387501 7.197162 8.894915 31 C 8.172958 11.679563 14.639371 8.424819 10.147837 32 H 2.789936 2.396393 6.055494 3.295269 4.034543 33 H 3.242363 3.870675 7.397741 2.523005 2.072595 34 H 3.183213 2.295385 6.430910 3.338939 2.055214 35 H 4.383890 4.981978 6.918173 2.504625 5.177892 36 H 4.821646 3.974927 5.430903 3.084613 5.112561 37 H 3.909186 4.678373 7.044292 3.827495 5.900473 38 H 5.133548 4.527107 6.308395 0.971592 2.521863 39 H 6.389679 4.478571 4.486985 2.328036 3.896998 40 H 6.934940 2.574041 2.602738 5.817209 4.981818 41 H 8.297022 5.180733 2.588416 4.749464 5.413691 42 H 5.647233 2.981027 5.846773 4.862861 2.124034 43 H 2.443356 6.794573 11.059009 6.061445 6.582369 44 H 7.928265 5.985695 6.572967 4.656914 3.121149 45 H 4.425431 8.665594 12.604196 6.935280 7.928968 46 H 4.888262 7.434543 10.070520 3.954083 6.191561 47 H 6.764578 10.821409 14.447089 8.406622 9.666830 48 H 7.096574 9.884767 12.316513 6.197184 8.321520 6 7 8 9 10 6 N 0.000000 7 N 5.196592 0.000000 8 N 7.019967 2.251863 0.000000 9 N 7.587843 10.898775 12.984255 0.000000 10 C 3.202414 2.956042 4.401779 10.332397 0.000000 11 C 2.478786 4.453120 5.824681 10.006149 1.553665 12 C 3.568792 2.419767 3.593949 10.411602 1.543425 13 C 4.633675 3.283371 4.147651 11.750347 1.526363 14 C 2.980055 5.376252 6.881737 10.008326 2.538853 15 C 1.294642 4.923399 6.453426 8.843716 2.525605 16 C 5.502483 4.073769 4.242677 12.867086 2.558151 17 C 5.432593 3.605243 4.522897 12.104666 2.540124 18 C 1.375543 6.057375 7.807563 6.845230 4.386861 19 C 6.824449 4.961305 4.704154 14.150828 3.846285 20 C 6.767458 4.572429 4.959600 13.449407 3.829225 21 C 6.074351 2.197252 1.320434 12.456964 3.520501 22 C 2.308902 6.450032 7.897768 7.754160 4.738824 23 C 7.343803 5.145040 5.024352 14.389551 4.310559 24 C 2.447413 6.824715 8.735829 5.378951 5.499869 25 C 6.501970 1.320398 1.351916 12.046647 4.057834 26 C 3.733332 7.962932 9.781187 4.820096 6.772013 27 C 2.818155 6.716439 8.811023 4.821441 5.579428 28 C 4.863613 8.856320 10.763199 3.501618 7.873531 29 C 4.199487 7.750103 9.886538 3.502579 6.870389 30 C 5.054176 8.764784 10.815578 2.586387 7.920543 31 C 6.446877 9.915478 11.991552 1.159385 9.239505 32 H 3.318502 4.918531 5.906230 10.903461 2.133160 33 H 3.005483 2.713947 4.196732 9.440482 2.149668 34 H 3.966830 3.295056 3.911386 11.013611 2.194070 35 H 2.724181 5.314078 7.082891 9.199709 2.807913 36 H 4.011947 5.450956 6.767327 10.953272 2.749764 37 H 3.221084 6.383550 7.831876 10.053027 3.485302 38 H 3.783453 2.023945 4.125270 9.694675 1.926955 39 H 5.189408 3.555654 4.897971 11.385146 2.706371 40 H 7.566318 5.763222 5.184001 15.001992 4.704720 41 H 7.497907 5.181521 5.600875 13.839041 4.699062 42 H 6.377213 3.221512 2.147904 13.016075 3.914537 43 H 3.348116 7.279230 8.621638 7.725424 5.746805 44 H 7.233062 2.096537 2.143729 12.292702 4.891740 45 H 4.093839 8.312607 9.965761 5.620221 7.048753 46 H 2.435344 6.020099 8.173648 5.638843 4.816515 47 H 5.827303 9.777675 11.616388 3.482167 8.842989 48 H 4.826217 7.938840 10.140451 3.484005 7.209877 11 12 13 14 15 11 C 0.000000 12 C 2.538353 0.000000 13 C 2.515579 2.524669 0.000000 14 C 1.526000 3.889874 3.056722 0.000000 15 C 1.499965 2.873213 3.846900 2.481444 0.000000 16 C 3.167485 3.064624 1.389815 3.846038 4.482352 17 C 3.535783 3.650633 1.392176 3.571220 4.869894 18 C 3.659453 4.391892 5.858471 4.258299 2.213724 19 C 4.437349 4.369061 2.443087 4.857093 5.814345 20 C 4.709803 4.805460 2.431522 4.632639 6.124265 21 C 4.793063 2.523658 3.431836 5.994990 5.373607 22 C 3.902200 4.469662 6.135429 4.768990 2.429526 23 C 5.049079 5.067723 2.784215 5.160030 6.495477 24 C 4.918005 5.531119 6.989155 5.287847 3.573247 25 C 5.582084 3.463318 3.999933 6.491328 6.155273 26 C 6.146981 6.637350 8.274490 6.576620 4.716030 27 C 5.188953 5.828703 7.005894 5.293030 4.106013 28 C 7.332536 7.778550 9.374128 7.634671 5.959428 29 C 6.546926 7.098667 8.270932 6.556202 5.487739 30 C 7.508694 7.984657 9.377180 7.630020 6.286317 31 C 8.880286 9.313017 10.674213 8.927859 7.694901 32 H 1.090602 2.804955 2.629216 2.153873 2.109324 33 H 2.846188 1.088577 3.443588 4.165054 2.622151 34 H 2.715402 1.085598 2.893561 4.194174 3.009516 35 H 2.152028 4.156445 3.521186 1.086943 2.716981 36 H 2.163905 4.222526 2.681934 1.088721 3.431817 37 H 2.157923 4.687433 3.996034 1.088485 2.727507 38 H 3.217107 2.425669 2.680638 3.752834 3.734918 39 H 3.713434 3.898119 2.124450 3.553528 4.883266 40 H 5.155229 5.039635 3.415719 5.649832 6.464200 41 H 5.584503 5.719018 3.413938 5.321479 6.973010 42 H 4.943464 2.859554 3.755824 6.230747 5.512359 43 H 4.933942 5.326212 7.128777 5.814112 3.485560 44 H 6.436677 4.442945 4.782168 7.212003 7.010147 45 H 6.334647 6.778636 8.536419 6.903248 4.844102 46 H 4.532755 5.263068 6.168938 4.509339 3.696721 47 H 8.270882 8.662806 10.352084 8.616618 6.853820 48 H 7.006176 7.556838 8.524320 6.865449 6.116160 16 17 18 19 20 16 C 0.000000 17 C 2.365947 0.000000 18 C 6.615253 6.742173 0.000000 19 C 1.380282 2.780179 7.969763 0.000000 20 C 2.748929 1.388044 8.079667 2.420645 0.000000 21 C 3.407509 4.185515 6.827125 4.136283 4.807604 22 C 6.628347 7.217666 1.368486 7.981867 8.490528 23 C 2.357896 2.380097 8.593263 1.383331 1.382164 24 C 7.882543 7.711882 1.466517 9.226452 9.080391 25 C 4.524266 4.142587 7.339382 5.119734 4.774005 26 C 9.087868 9.061986 2.503218 10.448804 10.429204 27 C 8.080152 7.490266 2.473464 9.368923 8.855781 28 C 10.278095 10.049070 3.768726 11.629215 11.426514 29 C 9.395221 8.651788 3.749696 10.665396 10.004354 30 C 10.420839 9.870360 4.258871 11.732590 11.238829 31 C 11.763040 11.084081 5.685854 13.058777 12.440469 32 H 2.761756 3.825173 4.306065 3.978298 4.790672 33 H 4.117280 4.453970 3.620158 5.440079 5.704669 34 H 2.948146 4.202113 4.639831 4.235095 5.204237 35 H 4.564917 3.784831 4.040458 5.581507 4.945111 36 H 3.392118 2.932105 5.317168 4.167081 3.784846 37 H 4.566731 4.565431 4.302382 5.519835 5.514812 38 H 3.951525 2.849644 4.889315 4.998295 4.158051 39 H 3.342584 1.079654 6.515844 3.859780 2.143147 40 H 2.146633 3.858990 8.634171 1.078862 3.402514 41 H 3.828390 2.159505 8.836769 3.390967 1.079582 42 H 3.347569 4.695925 7.055745 4.012615 5.210906 43 H 7.540453 8.249359 2.209882 8.885499 9.510514 44 H 5.392369 4.656657 8.078257 5.859278 5.170108 45 H 9.207886 9.451622 2.733436 10.575197 10.796416 46 H 7.321921 6.537930 2.657972 8.562768 7.888709 47 H 11.205033 11.073761 4.641716 12.566613 12.451284 48 H 9.734822 8.735971 4.614365 10.946915 10.050831 21 22 23 24 25 21 C 0.000000 22 C 6.789034 0.000000 23 C 4.762983 8.798468 0.000000 24 C 7.881640 2.532678 9.734742 0.000000 25 C 2.086154 7.653661 5.206913 8.108107 0.000000 26 C 8.907444 3.020861 11.032237 1.398808 9.207377 27 C 8.110340 3.764101 9.683567 1.398516 7.998275 28 C 9.985520 4.400387 12.126866 2.417296 10.081977 29 C 9.279052 4.943566 10.908791 2.417780 8.986720 30 C 10.158334 5.203917 12.075624 2.792566 9.985334 31 C 11.411268 6.607534 13.339835 4.219567 11.095355 32 H 4.768511 4.222738 4.824970 5.677403 5.909164 33 H 3.239913 3.777829 6.089211 4.645603 3.879281 34 H 2.643163 4.398543 5.189187 5.922898 4.126252 35 H 6.313953 4.842141 5.709397 4.820036 6.491908 36 H 5.974724 5.788468 4.302409 6.341142 6.424634 37 H 6.864929 4.693490 5.912097 5.331147 7.510138 38 H 3.744881 5.588122 5.046218 5.587976 3.223362 39 H 4.672375 7.182017 3.363716 7.315179 4.222532 40 H 4.586288 8.498458 2.156140 9.954566 5.815861 41 H 5.640194 9.352934 2.136571 9.738835 5.284442 42 H 1.077135 6.815895 4.894374 8.223885 3.142600 43 H 7.504915 1.076258 9.765542 2.938796 8.437256 44 H 3.126866 8.501756 5.732998 8.718692 1.077001 45 H 9.007930 2.723375 11.278533 2.156178 9.526969 46 H 7.523097 4.024085 8.779835 2.138864 7.307660 47 H 10.823321 5.059597 13.114622 3.397062 10.977860 48 H 9.643663 5.881594 11.057321 3.397743 9.136352 26 27 28 29 30 26 C 0.000000 27 C 2.408851 0.000000 28 C 1.381197 2.782038 0.000000 29 C 2.782289 1.382074 2.420872 0.000000 30 C 2.405012 2.404683 1.398805 1.397612 0.000000 31 C 3.709110 3.709847 2.447071 2.447325 1.427002 32 H 6.799708 6.115548 8.060047 7.489733 8.366110 33 H 5.697448 4.983010 6.802214 6.214199 7.029524 34 H 6.919313 6.430392 8.153559 7.741978 8.521235 35 H 6.168385 4.572290 7.093311 5.752587 6.919419 36 H 7.648386 6.266206 8.688161 7.494276 8.624827 37 H 6.512729 5.466678 7.586902 6.706188 7.675116 38 H 6.888481 5.278344 7.749885 6.355002 7.521231 39 H 8.693822 6.915616 9.572961 7.984948 9.261849 40 H 11.120082 10.202861 12.349034 11.526692 12.540044 41 H 11.112834 9.381620 12.035447 10.450407 11.738232 42 H 9.184346 8.608144 10.341910 9.832383 10.641371 43 H 2.912513 4.307155 4.245493 5.305704 5.284082 44 H 9.820836 8.468546 10.593669 9.348392 10.380392 45 H 1.080752 3.393657 2.125849 3.862975 3.379156 46 H 3.382605 1.079694 3.861634 2.141854 3.387875 47 H 2.140647 3.862280 1.080256 3.398807 2.151367 48 H 3.862647 2.141815 3.398956 1.080372 2.150150 31 32 33 34 35 31 C 0.000000 32 H 9.762841 0.000000 33 H 8.346696 3.321935 0.000000 34 H 9.890355 2.564516 1.773118 0.000000 35 H 8.154902 3.051500 4.236359 4.682864 0.000000 36 H 9.893610 2.504544 4.716575 4.516189 1.771003 37 H 8.972804 2.479755 4.891996 4.822844 1.768400 38 H 8.692367 4.021729 2.539336 3.480454 3.449082 39 H 10.407346 4.271321 4.487567 4.652299 3.445991 40 H 13.892733 4.515275 6.118337 4.702040 6.465784 41 H 12.875361 5.759003 6.552850 6.206134 5.490666 42 H 11.940646 4.686120 3.632852 2.541547 6.705668 43 H 6.617506 5.156657 4.594102 5.158871 5.900214 44 H 11.402513 6.843533 4.766110 5.174195 7.101262 45 H 4.570846 6.836192 5.865475 6.895920 6.652767 46 H 4.586179 5.541056 4.533430 5.965265 3.687136 47 H 2.666687 8.938637 7.669730 8.971445 8.119447 48 H 2.667248 8.011630 6.726554 8.299391 5.950926 36 37 38 39 40 36 H 0.000000 37 H 1.768009 0.000000 38 H 3.930867 4.789753 0.000000 39 H 3.049130 4.600640 2.388957 0.000000 40 H 4.991459 6.190593 5.969305 4.938561 0.000000 41 H 4.431472 6.197084 4.713983 2.494712 4.285392 42 H 6.209591 6.989851 4.556671 5.339068 4.227211 43 H 6.830607 5.666858 6.563186 8.233687 9.336094 44 H 7.101548 8.264734 3.740904 4.580119 6.583969 45 H 7.982834 6.760209 7.385380 9.195075 11.159274 46 H 5.410090 4.816772 4.411738 5.908939 9.446794 47 H 9.682623 8.515274 8.761947 10.623539 13.249808 48 H 7.715314 7.086421 6.472545 7.965206 11.864134 41 42 43 44 45 41 H 0.000000 42 H 6.129538 0.000000 43 H 10.391797 7.462413 0.000000 44 H 5.481048 4.155119 9.288929 0.000000 45 H 11.553091 9.164965 2.251020 10.217883 0.000000 46 H 8.367929 8.080986 4.773496 7.750464 4.281197 47 H 13.081913 11.134730 4.694964 11.497302 2.449594 48 H 10.390985 10.283039 6.323456 9.388685 4.943310 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.475255 4.289909 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897058 0.0621824 0.0603921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1290780551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0892561646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000010 0.000022 0.000040 Rot= 1.000000 -0.000028 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1852. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1611 987. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1852. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2376 714. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595630 A.U. after 7 cycles NFock= 7 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 -0.000007378 -0.000011690 -0.000018354 2 9 -0.000005433 -0.000004188 -0.000007335 3 9 0.000006993 0.000000535 0.000004415 4 8 -0.000001752 -0.000004380 -0.000002153 5 7 0.000021185 0.000006743 0.000011679 6 7 0.000009430 -0.000003642 0.000003511 7 7 -0.000000891 0.000003493 -0.000010623 8 7 0.000011843 -0.000011972 0.000004790 9 7 -0.000000751 0.000000617 -0.000003258 10 6 0.000007477 -0.000002279 -0.000007965 11 6 -0.000002730 0.000012238 0.000011971 12 6 -0.000005562 0.000009699 0.000006791 13 6 -0.000006125 0.000004088 -0.000018211 14 6 0.000001653 -0.000011027 -0.000014556 15 6 -0.000001278 0.000007311 0.000011013 16 6 -0.000017628 -0.000010817 0.000019751 17 6 0.000005935 0.000002076 0.000005780 18 6 -0.000018167 -0.000007131 -0.000003520 19 6 0.000022560 0.000000979 0.000013831 20 6 -0.000009929 -0.000003050 0.000003570 21 6 -0.000018075 -0.000021107 0.000007180 22 6 0.000012596 0.000004148 0.000007747 23 6 -0.000008149 0.000003106 -0.000027460 24 6 0.000013568 -0.000002625 0.000007257 25 6 -0.000009160 0.000005100 0.000009620 26 6 0.000007352 0.000002334 0.000000792 27 6 0.000001538 0.000010004 -0.000027659 28 6 -0.000006950 -0.000004563 0.000013799 29 6 -0.000006206 0.000000263 0.000006826 30 6 0.000003208 0.000002661 -0.000015985 31 6 -0.000006109 0.000011824 0.000010804 32 1 0.000003434 -0.000005959 -0.000003711 33 1 -0.000001335 0.000000956 0.000004278 34 1 -0.000000734 -0.000006390 -0.000008689 35 1 0.000000608 0.000002632 -0.000001645 36 1 0.000002474 0.000002874 -0.000001952 37 1 -0.000001873 0.000002949 -0.000004749 38 1 -0.000001368 0.000002544 0.000005470 39 1 0.000000641 0.000003266 0.000003047 40 1 -0.000002953 -0.000003887 -0.000001603 41 1 -0.000001759 0.000003576 -0.000001454 42 1 -0.000000644 0.000001090 0.000006783 43 1 0.000003726 -0.000000635 -0.000002751 44 1 0.000002366 -0.000000883 0.000003593 45 1 0.000000065 -0.000000869 -0.000000864 46 1 0.000003674 0.000003223 0.000002918 47 1 0.000001666 0.000000696 0.000000893 48 1 -0.000001053 0.000006070 -0.000003610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027659 RMS 0.000008429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018868 RMS 0.000004487 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.42D-08 DEPred=-4.61D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 2.58D-03 DXMaxT set to 4.92D-01 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00097 0.00236 0.00425 0.00600 0.00673 Eigenvalues --- 0.00831 0.01093 0.01347 0.01499 0.01588 Eigenvalues --- 0.01785 0.01847 0.01878 0.02105 0.02115 Eigenvalues --- 0.02132 0.02180 0.02187 0.02205 0.02222 Eigenvalues --- 0.02225 0.02230 0.02246 0.02255 0.02260 Eigenvalues --- 0.02285 0.02294 0.02315 0.02321 0.02331 Eigenvalues --- 0.02419 0.02497 0.02532 0.02560 0.02796 Eigenvalues --- 0.03348 0.03977 0.04929 0.05067 0.05333 Eigenvalues --- 0.05560 0.05677 0.05747 0.05956 0.06160 Eigenvalues --- 0.06878 0.08142 0.08377 0.09275 0.12909 Eigenvalues --- 0.15310 0.15501 0.15971 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16008 Eigenvalues --- 0.16033 0.16056 0.16131 0.16667 0.16893 Eigenvalues --- 0.18090 0.19064 0.19790 0.21975 0.22389 Eigenvalues --- 0.22786 0.22898 0.23071 0.23469 0.24049 Eigenvalues --- 0.24242 0.24638 0.24850 0.24952 0.25044 Eigenvalues --- 0.25099 0.25447 0.25745 0.26044 0.27350 Eigenvalues --- 0.27806 0.28310 0.29559 0.29669 0.30863 Eigenvalues --- 0.31698 0.32674 0.33374 0.34575 0.34938 Eigenvalues --- 0.34974 0.35043 0.35223 0.35294 0.35891 Eigenvalues --- 0.35934 0.35952 0.35982 0.36025 0.36058 Eigenvalues --- 0.36147 0.36305 0.36360 0.36471 0.36533 Eigenvalues --- 0.37867 0.41344 0.41854 0.42193 0.42908 Eigenvalues --- 0.43478 0.45210 0.46015 0.46174 0.46979 Eigenvalues --- 0.47119 0.47378 0.48035 0.48078 0.48361 Eigenvalues --- 0.48939 0.49254 0.50573 0.52527 0.52863 Eigenvalues --- 0.53578 0.53983 0.56749 0.58214 0.61065 Eigenvalues --- 0.65092 0.65897 1.28949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.61902308D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98856 0.53626 -0.74106 0.21624 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038729 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29572 -0.00001 -0.00003 -0.00005 -0.00008 3.29564 R2 3.23319 0.00001 0.00000 0.00003 0.00003 3.23322 R3 2.55605 -0.00001 -0.00000 -0.00002 -0.00002 2.55603 R4 2.53148 -0.00001 0.00001 -0.00000 0.00000 2.53148 R5 2.65636 -0.00000 0.00001 -0.00000 0.00001 2.65637 R6 1.83604 0.00000 0.00000 0.00000 0.00001 1.83605 R7 2.55125 0.00001 0.00001 0.00002 0.00003 2.55128 R8 2.73027 -0.00001 0.00001 -0.00002 -0.00001 2.73025 R9 2.53090 0.00000 -0.00000 0.00000 -0.00000 2.53090 R10 2.44652 0.00000 0.00000 0.00001 0.00001 2.44653 R11 2.59940 -0.00000 -0.00001 -0.00002 -0.00003 2.59937 R12 2.49519 -0.00000 0.00000 0.00000 0.00000 2.49519 R13 2.49526 -0.00001 -0.00000 -0.00000 -0.00000 2.49526 R14 2.55475 -0.00000 -0.00001 -0.00001 -0.00002 2.55474 R15 2.19092 0.00000 -0.00000 0.00000 -0.00000 2.19092 R16 2.93600 0.00000 -0.00003 0.00001 -0.00002 2.93598 R17 2.91665 0.00001 0.00001 0.00002 0.00003 2.91668 R18 2.88441 0.00002 -0.00001 0.00005 0.00004 2.88444 R19 2.88372 0.00001 -0.00000 0.00004 0.00003 2.88376 R20 2.83452 0.00001 -0.00000 0.00002 0.00002 2.83454 R21 2.06094 -0.00000 0.00001 -0.00001 -0.00000 2.06094 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05148 -0.00001 0.00001 -0.00001 -0.00001 2.05148 R24 2.62637 0.00002 0.00000 0.00005 0.00005 2.62642 R25 2.63083 -0.00000 -0.00001 -0.00002 -0.00003 2.63080 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00001 -0.00000 2.05738 R28 2.05694 -0.00000 0.00000 -0.00001 -0.00001 2.05693 R29 2.60836 -0.00001 0.00000 -0.00002 -0.00002 2.60833 R30 2.62302 0.00001 0.00001 0.00002 0.00003 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58606 0.00000 0.00001 0.00001 0.00001 2.58608 R33 2.77132 0.00001 0.00000 0.00003 0.00003 2.77134 R34 2.61412 0.00002 -0.00000 0.00003 0.00003 2.61414 R35 2.03875 0.00000 -0.00000 0.00001 0.00000 2.03876 R36 2.61191 -0.00001 -0.00000 -0.00003 -0.00003 2.61188 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 -0.00000 0.00000 -0.00000 2.03383 R40 2.64336 0.00000 -0.00000 0.00001 0.00000 2.64337 R41 2.64281 0.00002 -0.00001 0.00003 0.00002 2.64283 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61008 -0.00001 -0.00000 -0.00001 -0.00002 2.61007 R44 2.04233 0.00000 0.00000 -0.00000 0.00000 2.04233 R45 2.61174 -0.00001 0.00001 -0.00001 -0.00001 2.61173 R46 2.04033 -0.00000 0.00000 -0.00001 -0.00001 2.04032 R47 2.64336 0.00001 -0.00001 0.00002 0.00002 2.64337 R48 2.04139 0.00000 0.00000 0.00000 0.00001 2.04139 R49 2.64110 0.00000 -0.00001 0.00000 -0.00000 2.64110 R50 2.04161 0.00000 0.00000 0.00001 0.00001 2.04162 R51 2.69664 -0.00001 0.00001 -0.00002 -0.00001 2.69664 A1 1.55969 0.00000 -0.00000 0.00002 0.00002 1.55971 A2 1.86544 -0.00001 0.00001 -0.00002 -0.00001 1.86543 A3 2.09280 0.00001 0.00001 0.00002 0.00003 2.09283 A4 1.91242 0.00001 -0.00001 0.00002 0.00001 1.91243 A5 2.26896 -0.00001 -0.00000 -0.00007 -0.00008 2.26888 A6 1.95420 0.00000 -0.00000 0.00000 -0.00000 1.95420 A7 1.79001 -0.00001 0.00001 -0.00001 -0.00001 1.79000 A8 1.79128 0.00001 -0.00000 0.00004 0.00003 1.79131 A9 1.87189 0.00000 0.00001 -0.00001 0.00000 1.87189 A10 1.89714 0.00000 0.00001 -0.00000 0.00001 1.89714 A11 1.92978 -0.00000 -0.00001 -0.00002 -0.00003 1.92975 A12 1.92139 -0.00001 -0.00002 0.00001 -0.00001 1.92138 A13 1.91142 0.00001 -0.00000 0.00007 0.00006 1.91148 A14 1.93130 -0.00000 0.00001 -0.00004 -0.00003 1.93127 A15 1.93820 -0.00000 -0.00000 -0.00001 -0.00002 1.93819 A16 1.94759 0.00000 0.00001 0.00004 0.00004 1.94763 A17 1.85404 0.00000 -0.00000 0.00004 0.00004 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-0.00001 0.00001 -0.00000 3.13983 D116 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D117 0.00009 -0.00000 -0.00001 0.00002 0.00000 0.00009 D118 -3.13989 -0.00000 -0.00003 0.00002 -0.00001 -3.13990 D119 3.13824 0.00000 0.00001 0.00002 0.00003 3.13827 D120 -0.00174 -0.00000 -0.00001 0.00002 0.00002 -0.00173 D121 0.00079 0.00000 0.00001 -0.00002 -0.00001 0.00078 D122 3.14077 0.00000 0.00003 -0.00002 0.00000 3.14078 D123 -3.14155 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 D124 -0.00157 0.00000 0.00002 -0.00002 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002186 0.000006 NO RMS Displacement 0.000387 0.000004 NO Predicted change in Energy=-2.015956D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573927 2.602292 2 9 0 -3.555947 -0.942029 1.735091 3 9 0 -6.925415 -0.954618 -1.503676 4 8 0 -0.782256 0.312374 -1.216184 5 7 0 -2.180018 1.986151 0.807791 6 7 0 1.562307 -1.045366 0.237874 7 7 0 -1.971289 2.726615 -0.301649 8 7 0 -3.792485 3.458849 0.801938 9 7 0 8.655265 0.781251 -1.744143 10 6 0 -1.502324 -0.186093 -0.116641 11 6 0 -0.864693 -1.548416 0.272390 12 6 0 -1.373623 0.812691 1.053004 13 6 0 -2.968272 -0.396165 -0.486379 14 6 0 -0.773655 -2.475961 -0.935958 15 6 0 0.490659 -1.367446 0.888989 16 6 0 -3.929221 -0.766555 0.446921 17 6 0 -3.407841 -0.222684 -1.795879 18 6 0 2.654801 -0.936756 1.066572 19 6 0 -5.261038 -0.960611 0.140732 20 6 0 -4.735448 -0.407404 -2.156496 21 6 0 -3.274823 2.426106 1.441478 22 6 0 2.395009 -1.186484 2.386769 23 6 0 -5.639017 -0.773442 -1.176745 24 6 0 3.950952 -0.572947 0.484891 25 6 0 -2.963263 3.596922 -0.256826 26 6 0 5.120170 -0.544791 1.252227 27 6 0 4.025626 -0.244763 -0.872531 28 6 0 6.330295 -0.196168 0.685007 29 6 0 5.231247 0.104565 -1.450943 30 6 0 6.392381 0.131241 -0.673532 31 6 0 7.640800 0.490031 -1.264332 32 1 0 -1.520641 -1.988303 1.024480 33 1 0 -0.329836 1.110913 1.134074 34 1 0 -1.696762 0.379194 1.994374 35 1 0 -0.096736 -2.052834 -1.673649 36 1 0 -1.753842 -2.609851 -1.390512 37 1 0 -0.395785 -3.450572 -0.632412 38 1 0 -1.018353 1.250540 -1.306182 39 1 0 -2.679176 0.058105 -2.541436 40 1 0 -5.972401 -1.243227 0.901020 41 1 0 -5.069692 -0.271959 -3.174059 42 1 0 -3.643480 1.974500 2.347219 43 1 0 3.069429 -1.164596 3.225224 44 1 0 -3.084027 4.355355 -1.011895 45 1 0 5.089819 -0.802879 2.301273 46 1 0 3.121938 -0.267214 -1.462932 47 1 0 7.228947 -0.178193 1.284226 48 1 0 5.280811 0.357670 -2.500084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430350 0.000000 3 F 8.720061 4.673658 0.000000 4 O 4.523690 4.239919 6.279039 0.000000 5 N 4.943230 3.365606 6.042333 2.975188 0.000000 6 N 2.557720 5.333748 8.665025 3.074852 4.849732 7 N 5.855954 4.485353 6.288061 2.842312 1.350078 8 N 7.009723 4.504936 5.883009 4.799437 2.183786 9 N 9.330069 12.813605 15.678924 9.463900 11.196764 10 C 3.789185 2.866656 5.650169 1.405690 2.456113 11 C 2.830577 3.122507 6.343450 2.384363 3.809186 12 C 3.546015 2.882156 6.362577 2.397759 1.444788 13 C 4.969593 2.361834 4.123802 2.411081 2.823411 14 C 3.953682 4.150735 6.362464 2.802394 4.992891 15 C 1.743980 4.155946 7.803424 2.978902 4.287858 16 C 5.207924 1.352592 3.580136 3.719327 3.281361 17 C 6.196379 3.606541 3.604779 2.741538 3.628443 18 C 2.534030 6.246626 9.919023 4.310993 5.655601 19 C 6.517509 2.334451 2.339714 4.849866 4.315213 20 C 7.349474 4.101401 2.349803 4.126741 4.587627 21 C 5.786765 3.392575 5.781872 4.212353 1.339297 22 C 1.710947 5.991521 10.102456 5.032182 5.787025 23 C 7.459603 3.584185 1.339600 4.976814 4.849578 24 C 3.972341 7.619236 11.063247 5.106927 6.651469 25 C 6.974591 4.992102 6.161964 4.057760 2.083617 26 C 4.695293 8.698619 12.363619 6.454953 7.739247 27 C 4.961851 8.047740 10.992158 4.852239 6.805180 28 C 6.066105 9.969793 13.456576 7.379806 8.786526 29 C 6.276534 9.405369 12.202831 6.021670 7.973023 30 C 6.749796 10.291871 13.387753 7.197409 8.895000 31 C 8.172956 11.679661 14.639635 8.425067 10.147932 32 H 2.789805 2.396274 6.055713 3.295285 4.034603 33 H 3.242521 3.870863 7.397689 2.523106 2.072601 34 H 3.183434 2.295523 6.430725 3.338932 2.055196 35 H 4.383759 4.981921 6.918513 2.504679 5.177935 36 H 4.821551 3.974746 5.431185 3.084440 5.112475 37 H 3.909066 4.678086 7.044499 3.827520 5.900477 38 H 5.133653 4.527260 6.308337 0.971596 2.521799 39 H 6.389784 4.478579 4.486992 2.327928 3.896645 40 H 6.934955 2.574032 2.602709 5.817220 4.981942 41 H 8.297165 5.180750 2.588419 4.749403 5.413354 42 H 5.647410 2.981359 5.846385 4.862829 2.124075 43 H 2.443396 6.794530 11.059091 6.061602 6.582392 44 H 7.928496 5.985893 6.572209 4.656778 3.121156 45 H 4.425415 8.665403 12.604226 6.935241 7.928412 46 H 4.888278 7.434842 10.070923 3.954686 6.192300 47 H 6.764565 10.821306 14.447187 8.406669 9.666437 48 H 7.096587 9.885050 12.316935 6.197679 8.322136 6 7 8 9 10 6 N 0.000000 7 N 5.196656 0.000000 8 N 7.019965 2.251849 0.000000 9 N 7.587818 10.899032 12.984550 0.000000 10 C 3.202498 2.956015 4.401616 10.332529 0.000000 11 C 2.478826 4.453085 5.824524 10.006166 1.553654 12 C 3.568823 2.419792 3.593894 10.411706 1.543439 13 C 4.633806 3.283269 4.147315 11.750528 1.526381 14 C 2.980134 5.376195 6.881539 10.008353 2.538845 15 C 1.294649 4.923428 6.453372 8.843703 2.525642 16 C 5.502574 4.073830 4.242495 12.867236 2.558196 17 C 5.432801 3.604826 4.522200 12.104921 2.540113 18 C 1.375529 6.057476 7.807615 6.845235 4.386932 19 C 6.824563 4.961229 4.703772 14.150984 3.846303 20 C 6.767697 4.571991 4.958772 13.449689 3.829239 21 C 6.074340 2.197270 1.320433 12.457156 3.520379 22 C 2.308908 6.450154 7.897840 7.754175 4.738886 23 C 7.343988 5.144747 5.023659 14.389771 4.310571 24 C 2.447411 6.824858 8.735943 5.378942 5.499974 25 C 6.502026 1.320399 1.351908 12.047004 4.057733 26 C 3.733347 7.962752 9.780966 4.820116 6.771994 27 C 2.818138 6.716992 8.811551 4.821408 5.579699 28 C 4.863618 8.856210 10.763062 3.501658 7.873543 29 C 4.199472 7.750648 9.887084 3.502538 6.870650 30 C 5.054174 8.765001 10.815797 2.586381 7.920682 31 C 6.446870 9.915711 11.991803 1.159383 9.239646 32 H 3.318501 4.918552 5.906120 10.903430 2.133179 33 H 3.005482 2.714067 4.196791 9.440596 2.149707 34 H 3.966887 3.295068 3.911295 11.013747 2.194024 35 H 2.724213 5.314082 7.082777 9.199703 2.807966 36 H 4.011994 5.450759 6.766980 10.953271 2.749656 37 H 3.221263 6.383514 7.831668 10.053148 3.485293 38 H 3.783530 2.023851 4.125119 9.694892 1.926954 39 H 5.189642 3.555094 4.897210 11.385437 2.706334 40 H 7.566421 5.763242 5.183760 15.002134 4.704758 41 H 7.498190 5.180954 5.599888 13.839377 4.699073 42 H 6.377237 3.221552 2.147879 13.016229 3.914501 43 H 3.348118 7.279368 8.621741 7.725445 5.746865 44 H 7.233127 2.096528 2.143741 12.293144 4.891627 45 H 4.093869 8.312147 9.965222 5.620255 7.048623 46 H 2.435305 6.021010 8.174498 5.638800 4.816937 47 H 5.827319 9.777385 11.616050 3.482232 8.842940 48 H 4.826199 7.939646 10.141270 3.483936 7.210229 11 12 13 14 15 11 C 0.000000 12 C 2.538345 0.000000 13 C 2.515643 2.524667 0.000000 14 C 1.526018 3.889880 3.056799 0.000000 15 C 1.499974 2.873229 3.846976 2.481476 0.000000 16 C 3.167507 3.064708 1.389842 3.846040 4.482391 17 C 3.535945 3.650505 1.392159 3.571507 4.870041 18 C 3.659465 4.391918 5.858570 4.258355 2.213716 19 C 4.437421 4.369078 2.443081 4.857176 5.814415 20 C 4.710004 4.805350 2.431527 4.632974 6.124447 21 C 4.792944 2.523604 3.431591 5.994856 5.373558 22 C 3.902210 4.469699 6.135500 4.769034 2.429535 23 C 5.049232 5.067661 2.784209 5.160261 6.495615 24 C 4.918041 5.531170 6.989297 5.287928 3.573255 25 C 5.581985 3.463315 3.999683 6.491187 6.155275 26 C 6.147026 6.637153 8.274524 6.576834 4.716045 27 C 5.188985 5.829046 7.006186 5.292954 4.106015 28 C 7.332576 7.778404 9.374194 7.634860 5.959434 29 C 6.546961 7.098979 8.271229 6.556155 5.487739 30 C 7.508737 7.984743 9.377367 7.630101 6.286323 31 C 8.880325 9.313107 10.674407 8.927933 7.694903 32 H 1.090601 2.804995 2.629303 2.153861 2.109301 33 H 2.846155 1.088577 3.443617 4.165054 2.622125 34 H 2.715372 1.085595 2.893451 4.194148 3.009557 35 H 2.152037 4.156478 3.521346 1.086943 2.716965 36 H 2.163903 4.222456 2.681921 1.088721 3.431833 37 H 2.157948 4.687452 3.996051 1.088482 2.727610 38 H 3.217088 2.425632 2.680653 3.752833 3.734935 39 H 3.713606 3.897931 2.124428 3.553880 4.883427 40 H 5.155288 5.039708 3.415725 5.649874 6.464264 41 H 5.584744 5.718868 3.413944 5.321903 6.973231 42 H 4.943431 2.859553 3.755694 6.230710 5.512363 43 H 4.933950 5.326248 7.128837 5.814155 3.485570 44 H 6.436562 4.442945 4.781894 7.211828 7.010149 45 H 6.334698 6.778224 8.536350 6.903564 4.844127 46 H 4.532774 5.263668 6.169355 4.509092 3.696711 47 H 8.270932 8.662536 10.352093 8.616878 6.853836 48 H 7.006211 7.557312 8.524708 6.865312 6.116159 16 17 18 19 20 16 C 0.000000 17 C 2.365963 0.000000 18 C 6.615306 6.742340 0.000000 19 C 1.380270 2.780169 7.969834 0.000000 20 C 2.748957 1.388058 8.079861 2.420648 0.000000 21 C 3.407412 4.185004 6.827139 4.136042 4.807038 22 C 6.628366 7.217792 1.368494 7.981902 8.490679 23 C 2.357909 2.380085 8.593401 1.383346 1.382148 24 C 7.882642 7.712096 1.466532 9.226564 9.080632 25 C 4.524186 4.141947 7.339499 5.119466 4.773260 26 C 9.087859 9.062102 2.503228 10.448819 10.429357 27 C 8.080396 7.490627 2.473486 9.369166 8.856152 28 C 10.278118 10.049219 3.768730 11.629257 11.426699 29 C 9.395473 8.652163 3.749708 10.665650 10.004745 30 C 10.420985 9.870627 4.258883 11.732747 11.239124 31 C 11.763196 11.084357 5.685862 13.058943 12.440774 32 H 2.761793 3.825358 4.306023 3.978408 4.790911 33 H 4.117358 4.453900 3.620160 5.440101 5.704608 34 H 2.948089 4.201913 4.639896 4.234989 5.204044 35 H 4.565005 3.785209 4.040470 5.581661 4.945526 36 H 3.392075 2.932337 5.317202 4.167148 3.785166 37 H 4.566627 4.565676 4.302544 5.519814 5.515105 38 H 3.951607 2.849535 4.889405 4.998313 4.157958 39 H 3.342597 1.079653 6.516040 3.859770 2.143160 40 H 2.146627 3.858982 8.634230 1.078863 3.402507 41 H 3.828419 2.159526 8.837007 3.390973 1.079583 42 H 3.347561 4.695573 7.055764 4.012475 5.210499 43 H 7.540458 8.249467 2.209888 8.885515 9.510644 44 H 5.392259 4.655956 8.078403 5.858961 5.169252 45 H 9.207770 9.451641 2.733446 10.575116 10.796480 46 H 7.322276 6.538414 2.657987 8.563109 7.889183 47 H 11.204997 11.073856 4.641724 12.566602 12.451420 48 H 9.735164 8.736441 4.614380 10.947254 10.051310 21 22 23 24 25 21 C 0.000000 22 C 6.789062 0.000000 23 C 4.762521 8.798568 0.000000 24 C 7.881700 2.532691 9.734923 0.000000 25 C 2.086172 7.653799 5.206342 8.108286 0.000000 26 C 8.907185 3.020838 11.032329 1.398810 9.207221 27 C 8.110778 3.764144 9.683871 1.398526 7.998887 28 C 9.985332 4.400363 12.126986 2.417289 10.081905 29 C 9.279487 4.943591 10.909112 2.417775 8.987350 30 C 10.158469 5.203924 12.075852 2.792562 9.985622 31 C 11.411424 6.607538 13.340074 4.219559 11.095674 32 H 4.768442 4.222684 4.825173 5.677387 5.909115 33 H 3.239934 3.777837 6.089177 4.645639 3.879404 34 H 2.643070 4.398625 5.189021 5.922987 4.126221 35 H 6.313885 4.842143 5.709696 4.820077 6.491849 36 H 5.974480 5.788505 4.302636 6.341198 6.424327 37 H 6.864781 4.693620 5.912259 5.331342 7.510005 38 H 3.744762 5.588203 5.046167 5.588115 3.223248 39 H 4.671811 7.182169 3.363705 7.315427 4.221774 40 H 4.586178 8.498483 2.156142 9.954665 5.815717 41 H 5.639529 9.353123 2.136559 9.739123 5.283515 42 H 1.077136 6.815917 4.894044 8.223937 3.142610 43 H 7.504960 1.076257 9.765621 2.938802 8.437422 44 H 3.126890 8.501925 5.732339 8.718913 1.077002 45 H 9.007376 2.723319 11.278537 2.156185 9.526502 46 H 7.523837 4.024137 8.780233 2.138867 7.308619 47 H 10.822951 5.059566 13.114694 3.397061 10.977589 48 H 9.644335 5.881632 11.057725 3.397742 9.137270 26 27 28 29 30 26 C 0.000000 27 C 2.408867 0.000000 28 C 1.381187 2.782048 0.000000 29 C 2.782289 1.382069 2.420875 0.000000 30 C 2.405013 2.404685 1.398814 1.397610 0.000000 31 C 3.709110 3.709840 2.447083 2.447315 1.426998 32 H 6.799704 6.115526 8.060037 7.489714 8.366100 33 H 5.697182 4.983409 6.802020 6.214555 7.029609 34 H 6.919183 6.430722 8.153473 7.742283 8.521351 35 H 6.168554 4.572174 7.093462 5.752510 6.919469 36 H 7.648568 6.266115 8.688321 7.494210 8.624882 37 H 6.513155 5.466602 7.587285 6.706152 7.675302 38 H 6.888406 5.278798 7.749866 6.355447 7.521439 39 H 8.693973 6.916020 9.573148 7.985369 9.262157 40 H 11.120085 10.203085 12.349062 11.526925 12.540183 41 H 11.113043 9.382034 12.035690 10.450849 11.738582 42 H 9.184084 8.608548 10.341709 9.832776 10.641478 43 H 2.912459 4.307203 4.245445 5.305730 5.284080 44 H 9.820719 8.469219 10.593644 9.349104 10.380748 45 H 1.080754 3.393675 2.125840 3.862976 3.379158 46 H 3.382613 1.079689 3.861638 2.141856 3.387878 47 H 2.140644 3.862292 1.080260 3.398810 2.151373 48 H 3.862652 2.141809 3.398965 1.080377 2.150151 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.346789 3.321922 0.000000 34 H 9.890475 2.564518 1.773137 0.000000 35 H 8.154947 3.051487 4.236383 4.682866 0.000000 36 H 9.893659 2.504574 4.716504 4.516093 1.770998 37 H 8.972980 2.479682 4.892031 4.822826 1.768411 38 H 8.692586 4.021739 2.539370 3.480396 3.449158 39 H 10.407663 4.271504 4.487446 4.652076 3.446464 40 H 13.892882 4.515367 6.118400 4.701995 6.465897 41 H 12.875724 5.759282 6.552753 6.205913 5.491178 42 H 11.940767 4.686138 3.632869 2.541498 6.705683 43 H 6.617502 5.156599 4.594111 5.158958 5.900214 44 H 11.402910 6.843463 4.766251 5.174168 7.101176 45 H 4.570849 6.836199 5.864948 6.895590 6.653026 46 H 4.586172 5.541021 4.534139 5.965792 3.686828 47 H 2.666701 8.938639 7.669390 8.971247 8.119664 48 H 2.667236 8.011610 6.727097 8.299827 5.950759 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930735 4.789782 0.000000 39 H 3.049403 4.600985 2.388742 0.000000 40 H 4.991494 6.190511 5.969356 4.938552 0.000000 41 H 4.431889 6.197496 4.713843 2.494738 4.285384 42 H 6.209480 6.989788 4.556616 5.338670 4.227189 43 H 6.830646 5.666987 6.563268 8.233822 9.336101 44 H 7.101185 8.264572 3.740787 4.579275 6.583773 45 H 7.983115 6.760816 7.385122 9.195130 11.159181 46 H 5.409845 4.816420 4.412500 5.909478 9.447109 47 H 9.682855 8.515779 8.761817 10.623673 13.249782 48 H 7.715159 7.086229 6.473182 7.965729 11.864449 41 42 43 44 45 41 H 0.000000 42 H 6.129043 0.000000 43 H 10.391964 7.462437 0.000000 44 H 5.479950 4.155130 9.289136 0.000000 45 H 11.553216 9.164413 2.250889 10.217447 0.000000 46 H 8.368439 8.081672 4.773558 7.751489 4.281207 47 H 13.082110 11.134348 4.694897 11.497072 2.449589 48 H 10.391515 10.283650 6.323500 9.389712 4.943317 46 47 48 46 H 0.000000 47 H 4.941895 0.000000 48 H 2.475257 4.289917 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897276 0.0621808 0.0603900 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1231373607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0833152075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000012 -0.000056 -0.000006 Rot= 1.000000 -0.000014 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2871. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1610 986. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3422 2635. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595631 A.U. after 6 cycles NFock= 6 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 -0.000001629 0.000007903 0.000003892 2 9 0.000000865 -0.000002405 -0.000002433 3 9 0.000007316 0.000000316 0.000002859 4 8 0.000001113 -0.000004911 0.000004011 5 7 0.000011360 -0.000003947 0.000001777 6 7 -0.000003014 0.000003497 -0.000001971 7 7 0.000003236 0.000000644 0.000005660 8 7 -0.000002472 -0.000004372 0.000007915 9 7 0.000004148 0.000005997 -0.000001959 10 6 0.000007385 0.000008131 -0.000009435 11 6 -0.000000383 -0.000001522 0.000003494 12 6 -0.000005997 0.000001845 -0.000000451 13 6 -0.000003845 -0.000002540 0.000005989 14 6 -0.000000119 -0.000001264 -0.000010276 15 6 -0.000000155 -0.000007900 -0.000004871 16 6 -0.000006841 -0.000004719 0.000001238 17 6 -0.000003174 0.000000560 -0.000004748 18 6 -0.000004078 0.000001432 0.000001265 19 6 0.000013457 -0.000000503 0.000006479 20 6 0.000000531 0.000001765 0.000001615 21 6 -0.000012579 0.000001117 0.000003509 22 6 0.000005255 -0.000009247 -0.000004585 23 6 -0.000012392 -0.000000646 -0.000012448 24 6 0.000004873 0.000000468 0.000005017 25 6 -0.000003774 -0.000002565 0.000006807 26 6 0.000000488 -0.000000942 0.000002198 27 6 0.000002245 0.000005785 -0.000011612 28 6 0.000002462 0.000000353 0.000005173 29 6 -0.000004856 0.000003085 -0.000002093 30 6 0.000001827 0.000003872 -0.000004557 31 6 -0.000009308 0.000002956 0.000006105 32 1 0.000000360 -0.000002391 -0.000004333 33 1 -0.000000655 -0.000001182 0.000004238 34 1 0.000001985 -0.000005154 -0.000002750 35 1 0.000001252 0.000001585 -0.000002225 36 1 0.000002024 0.000001921 -0.000002688 37 1 0.000000247 0.000002140 -0.000003641 38 1 -0.000000920 0.000000645 0.000003763 39 1 -0.000000590 0.000002955 0.000001948 40 1 -0.000002025 -0.000003511 -0.000001854 41 1 -0.000000018 0.000002808 -0.000001206 42 1 0.000002640 -0.000004882 0.000003274 43 1 0.000001809 -0.000004695 -0.000001762 44 1 0.000000066 -0.000000935 0.000005886 45 1 0.000000144 -0.000001081 -0.000002427 46 1 0.000002513 0.000003625 0.000000851 47 1 -0.000000303 0.000000544 -0.000000172 48 1 -0.000000473 0.000005364 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013457 RMS 0.000004504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009278 RMS 0.000002322 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= -1.46D-08 DEPred=-2.02D-08 R= 7.24D-01 Trust test= 7.24D-01 RLast= 1.72D-03 DXMaxT set to 4.92D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00095 0.00241 0.00413 0.00604 0.00677 Eigenvalues --- 0.00846 0.01108 0.01354 0.01386 0.01578 Eigenvalues --- 0.01798 0.01852 0.01905 0.02107 0.02118 Eigenvalues --- 0.02179 0.02187 0.02199 0.02219 0.02225 Eigenvalues --- 0.02228 0.02241 0.02255 0.02259 0.02285 Eigenvalues --- 0.02292 0.02313 0.02317 0.02329 0.02338 Eigenvalues --- 0.02426 0.02487 0.02531 0.02583 0.02894 Eigenvalues --- 0.03929 0.04253 0.04918 0.05207 0.05375 Eigenvalues --- 0.05584 0.05681 0.05750 0.05940 0.06152 Eigenvalues --- 0.06988 0.08146 0.08512 0.09244 0.12746 Eigenvalues --- 0.15271 0.15582 0.15972 0.15997 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16044 0.16058 0.16223 0.16670 0.16977 Eigenvalues --- 0.18073 0.19154 0.19785 0.21942 0.22303 Eigenvalues --- 0.22670 0.22879 0.23282 0.23405 0.24029 Eigenvalues --- 0.24214 0.24639 0.24841 0.24936 0.25045 Eigenvalues --- 0.25108 0.25636 0.25747 0.25969 0.27543 Eigenvalues --- 0.27782 0.28323 0.29391 0.29916 0.30614 Eigenvalues --- 0.31982 0.32669 0.33304 0.34590 0.34940 Eigenvalues --- 0.34973 0.35037 0.35243 0.35326 0.35898 Eigenvalues --- 0.35934 0.35957 0.36024 0.36043 0.36064 Eigenvalues --- 0.36154 0.36220 0.36364 0.36504 0.36520 Eigenvalues --- 0.37458 0.41493 0.41849 0.42168 0.42907 Eigenvalues --- 0.43484 0.45241 0.46040 0.46304 0.46789 Eigenvalues --- 0.47111 0.47399 0.47999 0.48081 0.48380 Eigenvalues --- 0.49011 0.49324 0.50674 0.51081 0.52840 Eigenvalues --- 0.53537 0.53756 0.56042 0.57583 0.61357 Eigenvalues --- 0.65551 0.65920 1.29286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.10526343D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22514 -0.22884 0.00370 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028654 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00000 -0.00002 0.00001 -0.00000 3.29564 R2 3.23322 0.00000 0.00001 0.00001 0.00001 3.23324 R3 2.55603 -0.00000 -0.00001 -0.00000 -0.00001 2.55602 R4 2.53148 -0.00001 0.00000 -0.00002 -0.00002 2.53146 R5 2.65637 -0.00001 0.00000 -0.00001 -0.00001 2.65636 R6 1.83605 -0.00000 0.00000 -0.00000 0.00000 1.83605 R7 2.55128 -0.00000 0.00001 -0.00001 0.00000 2.55128 R8 2.73025 -0.00001 -0.00000 -0.00001 -0.00001 2.73024 R9 2.53090 0.00001 -0.00000 0.00001 0.00001 2.53092 R10 2.44653 0.00000 0.00000 -0.00000 0.00000 2.44653 R11 2.59937 0.00000 -0.00001 0.00000 -0.00000 2.59937 R12 2.49519 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49526 -0.00000 -0.00000 -0.00001 -0.00001 2.49525 R14 2.55474 0.00000 -0.00000 0.00000 -0.00000 2.55473 R15 2.19092 0.00001 -0.00000 0.00000 0.00000 2.19092 R16 2.93598 -0.00000 -0.00000 -0.00000 -0.00001 2.93597 R17 2.91668 0.00000 0.00001 0.00001 0.00002 2.91669 R18 2.88444 0.00001 0.00001 0.00002 0.00003 2.88447 R19 2.88376 0.00000 0.00001 0.00001 0.00002 2.88378 R20 2.83454 0.00000 0.00000 0.00000 0.00001 2.83455 R21 2.06094 -0.00000 -0.00000 0.00000 -0.00000 2.06094 R22 2.05711 0.00000 -0.00000 0.00000 0.00000 2.05711 R23 2.05148 -0.00000 -0.00000 -0.00001 -0.00001 2.05147 R24 2.62642 0.00000 0.00001 0.00000 0.00001 2.62643 R25 2.63080 0.00000 -0.00001 0.00001 -0.00000 2.63080 R26 2.05402 -0.00000 -0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60833 -0.00001 -0.00000 -0.00001 -0.00002 2.60832 R30 2.62305 0.00000 0.00001 0.00000 0.00001 2.62306 R31 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R32 2.58608 -0.00000 0.00000 -0.00000 -0.00000 2.58608 R33 2.77134 0.00000 0.00001 0.00001 0.00002 2.77136 R34 2.61414 0.00001 0.00001 0.00002 0.00002 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 -0.00001 -0.00000 -0.00001 2.61187 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 -0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 0.00000 2.64337 R41 2.64283 0.00001 0.00000 0.00002 0.00002 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 -0.00000 -0.00000 -0.00001 2.61006 R44 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R45 2.61173 -0.00000 -0.00000 -0.00001 -0.00001 2.61172 R46 2.04032 -0.00000 -0.00000 -0.00001 -0.00001 2.04031 R47 2.64337 0.00001 0.00000 0.00001 0.00001 2.64339 R48 2.04139 -0.00000 0.00000 -0.00000 0.00000 2.04140 R49 2.64110 0.00000 -0.00000 0.00000 0.00000 2.64110 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69664 -0.00001 -0.00000 -0.00001 -0.00001 2.69663 A1 1.55971 -0.00000 0.00001 -0.00000 0.00000 1.55971 A2 1.86543 -0.00000 -0.00000 -0.00001 -0.00002 1.86541 A3 2.09283 0.00000 0.00001 0.00001 0.00001 2.09284 A4 1.91243 0.00000 0.00000 -0.00000 0.00000 1.91243 A5 2.26888 -0.00000 -0.00002 -0.00001 -0.00003 2.26885 A6 1.95420 0.00000 -0.00000 0.00000 0.00000 1.95421 A7 1.79000 -0.00000 -0.00000 -0.00000 -0.00001 1.79000 A8 1.79131 -0.00000 0.00001 -0.00001 0.00000 1.79131 A9 1.87189 -0.00000 0.00000 -0.00001 -0.00001 1.87188 A10 1.89714 0.00000 0.00000 0.00004 0.00004 1.89719 A11 1.92975 0.00000 -0.00001 0.00004 0.00003 1.92979 A12 1.92138 -0.00000 -0.00000 -0.00003 -0.00003 1.92135 A13 1.91148 0.00000 0.00001 -0.00002 -0.00001 1.91147 A14 1.93127 -0.00000 -0.00001 -0.00001 -0.00002 1.93125 A15 1.93819 0.00000 -0.00000 -0.00001 -0.00001 1.93817 A16 1.94763 -0.00000 0.00001 -0.00002 -0.00001 1.94762 A17 1.85408 -0.00000 0.00001 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1.98668 -0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11770 0.00000 -0.00001 0.00002 0.00001 2.11770 A38 2.17878 -0.00000 0.00001 -0.00001 -0.00000 2.17878 A39 2.07521 -0.00000 0.00001 -0.00000 0.00000 2.07522 A40 2.04801 0.00000 0.00000 0.00001 0.00001 2.04802 A41 2.15993 -0.00000 -0.00001 -0.00001 -0.00001 2.15992 A42 2.12914 0.00000 0.00000 0.00001 0.00001 2.12915 A43 2.05880 -0.00000 -0.00000 -0.00001 -0.00001 2.05878 A44 2.09523 0.00000 0.00000 0.00001 0.00001 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99986 A46 2.07441 0.00001 -0.00000 0.00002 0.00002 2.07442 A47 2.20892 -0.00001 -0.00000 -0.00002 -0.00002 2.20890 A48 2.04417 0.00000 0.00000 0.00001 0.00002 2.04419 A49 2.11381 0.00000 0.00000 0.00001 0.00001 2.11382 A50 2.12520 -0.00000 -0.00000 -0.00002 -0.00003 2.12518 A51 2.06730 -0.00000 -0.00000 -0.00000 -0.00001 2.06729 A52 2.12269 -0.00000 0.00000 0.00000 0.00000 2.12269 A53 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A54 1.92648 0.00000 -0.00001 0.00000 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0.00264 0.00000 0.00000 0.00001 0.00001 0.00264 D80 -3.13593 0.00000 0.00000 0.00001 0.00001 -3.13593 D81 0.00098 -0.00000 0.00000 -0.00001 -0.00000 0.00098 D82 -3.14078 0.00000 -0.00001 -0.00000 -0.00001 -3.14079 D83 3.13575 0.00000 0.00000 0.00001 0.00001 3.13577 D84 -0.00601 0.00000 -0.00001 0.00001 0.00000 -0.00601 D85 0.00385 -0.00000 0.00004 -0.00018 -0.00015 0.00370 D86 -3.13803 -0.00000 0.00000 -0.00004 -0.00004 -3.13807 D87 -3.14105 -0.00000 0.00004 -0.00012 -0.00008 -3.14113 D88 0.00025 0.00000 0.00001 0.00002 0.00003 0.00028 D89 -3.05523 0.00000 -0.00013 -0.00002 -0.00015 -3.05538 D90 0.08620 0.00000 -0.00013 -0.00000 -0.00013 0.08607 D91 0.08980 -0.00000 -0.00013 -0.00008 -0.00022 0.08958 D92 -3.05195 -0.00000 -0.00013 -0.00007 -0.00020 -3.05215 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D95 -0.00294 -0.00000 0.00000 -0.00000 0.00000 -0.00294 D96 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13976 0.00000 -0.00001 0.00000 -0.00000 3.13975 D98 -0.00122 0.00000 -0.00000 0.00000 0.00000 -0.00122 D99 -0.00167 -0.00000 0.00000 0.00000 0.00001 -0.00166 D100 3.14055 0.00000 0.00001 0.00000 0.00001 3.14056 D101 -3.13888 0.00000 -0.00001 0.00001 -0.00000 -3.13888 D102 0.00940 0.00000 -0.00001 -0.00000 -0.00002 0.00938 D103 0.00287 -0.00000 -0.00001 -0.00000 -0.00001 0.00286 D104 -3.13204 -0.00000 -0.00002 -0.00001 -0.00003 -3.13207 D105 3.13976 -0.00000 0.00001 -0.00000 0.00000 3.13977 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D107 -0.00198 0.00000 0.00001 0.00001 0.00002 -0.00196 D108 3.14152 0.00000 0.00001 0.00001 0.00002 3.14154 D109 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D110 -3.14010 -0.00000 -0.00000 -0.00000 -0.00001 -3.14011 D111 3.13306 0.00000 0.00001 0.00001 0.00002 3.13308 D112 -0.00510 0.00000 0.00001 0.00000 0.00001 -0.00509 D113 0.00018 -0.00000 -0.00000 -0.00001 -0.00001 0.00017 D114 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D115 3.13983 -0.00000 -0.00000 -0.00001 -0.00001 3.13982 D116 -0.00100 -0.00000 -0.00000 -0.00000 -0.00001 -0.00101 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13827 0.00000 0.00001 0.00001 0.00001 3.13829 D120 -0.00173 -0.00000 0.00000 0.00000 0.00001 -0.00172 D121 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00001 3.14078 D123 -3.14156 -0.00000 -0.00000 -0.00000 -0.00001 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001481 0.000006 NO RMS Displacement 0.000287 0.000004 NO Predicted change in Energy=-6.708849D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742467 -1.573319 2.602328 2 9 0 -3.555918 -0.942255 1.735005 3 9 0 -6.925392 -0.954741 -1.503743 4 8 0 -0.782252 0.312551 -1.216162 5 7 0 -2.180204 1.986173 0.807959 6 7 0 1.562364 -1.045241 0.237839 7 7 0 -1.971504 2.726790 -0.301384 8 7 0 -3.792913 3.458606 0.802136 9 7 0 8.655517 0.780602 -1.744244 10 6 0 -1.502335 -0.185969 -0.116660 11 6 0 -0.864642 -1.548262 0.272355 12 6 0 -1.373735 0.812751 1.053063 13 6 0 -2.968283 -0.396124 -0.486416 14 6 0 -0.773545 -2.475777 -0.936025 15 6 0 0.490696 -1.367224 0.888971 16 6 0 -3.929204 -0.766682 0.446856 17 6 0 -3.407872 -0.222539 -1.795894 18 6 0 2.654849 -0.936574 1.066537 19 6 0 -5.260999 -0.960790 0.140643 20 6 0 -4.735470 -0.407310 -2.156534 21 6 0 -3.275151 2.425868 1.441594 22 6 0 2.395043 -1.186163 2.386757 23 6 0 -5.639007 -0.773511 -1.176822 24 6 0 3.951049 -0.572930 0.484839 25 6 0 -2.963627 3.596928 -0.256543 26 6 0 5.120206 -0.544575 1.252262 27 6 0 4.025824 -0.245099 -0.872674 28 6 0 6.330376 -0.196119 0.685043 29 6 0 5.231491 0.104057 -1.451083 30 6 0 6.392565 0.130925 -0.673586 31 6 0 7.641027 0.489546 -1.264382 32 1 0 -1.520580 -1.988207 1.024421 33 1 0 -0.329973 1.111029 1.134246 34 1 0 -1.696902 0.379107 1.994351 35 1 0 -0.096544 -2.052655 -1.673642 36 1 0 -1.753703 -2.609601 -1.390659 37 1 0 -0.395749 -3.450411 -0.632471 38 1 0 -1.018374 1.250715 -1.306118 39 1 0 -2.679223 0.058389 -2.541412 40 1 0 -5.972356 -1.243532 0.900892 41 1 0 -5.069725 -0.271773 -3.174083 42 1 0 -3.643798 1.974122 2.347269 43 1 0 3.069469 -1.164236 3.225206 44 1 0 -3.084435 4.355422 -1.011543 45 1 0 5.089766 -0.802362 2.301379 46 1 0 3.122181 -0.267689 -1.463129 47 1 0 7.228983 -0.177982 1.284325 48 1 0 5.281141 0.356886 -2.500288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430193 0.000000 3 F 8.720008 4.673650 0.000000 4 O 4.523510 4.239947 6.279085 0.000000 5 N 4.942849 3.365664 6.042331 2.975290 0.000000 6 N 2.557716 5.333753 8.665062 3.074888 4.849879 7 N 5.855606 4.485437 6.288112 2.842480 1.350078 8 N 7.009325 4.504885 5.882783 4.799507 2.183786 9 N 9.330059 12.813765 15.679094 9.464112 11.197321 10 C 3.789034 2.866677 5.650182 1.405684 2.456141 11 C 2.830584 3.122428 6.343460 2.384344 3.809174 12 C 3.545682 2.882189 6.362561 2.397798 1.444780 13 C 4.969487 2.361839 4.123799 2.411116 2.823440 14 C 3.953817 4.150625 6.362474 2.802378 4.992912 15 C 1.743978 4.155894 7.803434 2.978863 4.287836 16 C 5.207806 1.352589 3.580132 3.719366 3.281404 17 C 6.196312 3.606544 3.604778 2.741585 3.628447 18 C 2.534029 6.246640 9.919057 4.310996 5.655709 19 C 6.517415 2.334446 2.339711 4.849896 4.315229 20 C 7.349431 4.101412 2.349804 4.126794 4.587631 21 C 5.786368 3.392517 5.781677 4.212402 1.339304 22 C 1.710955 5.991511 10.102478 5.032134 5.786985 23 C 7.459550 3.584198 1.339592 4.976862 4.849591 24 C 3.972347 7.619309 11.063328 5.107017 6.651743 25 C 6.974219 4.992119 6.161881 4.057881 2.083614 26 C 4.695273 8.698639 12.363666 6.454982 7.739385 27 C 4.961879 8.047909 10.992315 4.852479 6.805725 28 C 6.066085 9.969852 13.456659 7.379892 8.786778 29 C 6.276549 9.405556 12.203018 6.021940 7.973635 30 C 6.749790 10.292004 13.387898 7.197595 8.895465 31 C 8.172943 11.679810 14.639803 8.425276 10.148452 32 H 2.789858 2.396152 6.055713 3.295273 4.034558 33 H 3.242086 3.870867 7.397699 2.523201 2.072606 34 H 3.183101 2.295474 6.430624 3.338923 2.055180 35 H 4.383791 4.981880 6.918631 2.504732 5.178042 36 H 4.821690 3.974645 5.431180 3.084338 5.112433 37 H 3.909340 4.677869 7.044410 3.827527 5.900472 38 H 5.133390 4.527326 6.308404 0.971596 2.521918 39 H 6.389718 4.478575 4.486998 2.327957 3.896622 40 H 6.934875 2.574040 2.602681 5.817258 4.981972 41 H 8.297140 5.180763 2.588433 4.749454 5.413346 42 H 5.647009 2.981249 5.846143 4.862850 2.124083 43 H 2.443412 6.794537 11.059119 6.061552 6.582342 44 H 7.928128 5.985917 6.572141 4.656900 3.121148 45 H 4.425376 8.665345 12.604213 6.935180 7.928347 46 H 4.888318 7.435059 10.071118 3.955030 6.192982 47 H 6.764538 10.821336 14.447249 8.406720 9.666607 48 H 7.096615 9.885297 12.317180 6.198038 8.322905 6 7 8 9 10 6 N 0.000000 7 N 5.196845 0.000000 8 N 7.020118 2.251853 0.000000 9 N 7.587831 10.899682 12.985344 0.000000 10 C 3.202561 2.956080 4.401575 10.332727 0.000000 11 C 2.478826 4.453132 5.824445 10.006184 1.553649 12 C 3.568949 2.419794 3.593875 10.412101 1.543448 13 C 4.633860 3.283351 4.147206 11.750725 1.526397 14 C 2.980077 5.376297 6.881473 10.008219 2.538840 15 C 1.294650 4.923446 6.453331 8.843715 2.525634 16 C 5.502600 4.073917 4.242388 12.867409 2.558217 17 C 5.432877 3.604893 4.522040 12.105136 2.540125 18 C 1.375527 6.057605 7.807761 6.845232 4.386974 19 C 6.824578 4.961291 4.703606 14.151137 3.846311 20 C 6.767768 4.572053 4.958573 13.449894 3.829260 21 C 6.074469 2.197276 1.320428 12.457821 3.520331 22 C 2.308910 6.450119 7.897828 7.754152 4.738886 23 C 7.344035 5.144811 5.023460 14.389950 4.310593 24 C 2.447428 6.825169 8.736298 5.378929 5.500085 25 C 6.502210 1.320401 1.351906 12.047799 4.057740 26 C 3.733358 7.962914 9.781194 4.820121 6.772045 27 C 2.818174 6.717622 8.812211 4.821385 5.579928 28 C 4.863634 8.856503 10.763443 3.501672 7.873639 29 C 4.199505 7.751366 9.887864 3.502515 6.870896 30 C 5.054197 8.765541 10.816431 2.586376 7.920860 31 C 6.446890 9.916319 11.992531 1.159384 9.239841 32 H 3.318500 4.918565 5.905986 10.903429 2.133181 33 H 3.005659 2.714100 4.196828 9.441076 2.149745 34 H 3.966978 3.295059 3.911259 11.014121 2.193977 35 H 2.724081 5.314288 7.082840 9.199506 2.808017 36 H 4.011923 5.450782 6.766821 10.953098 2.749591 37 H 3.221256 6.383607 7.831560 10.053006 3.485280 38 H 3.783573 2.024042 4.125237 9.695212 1.926938 39 H 5.189729 3.555131 4.897050 11.385666 2.706326 40 H 7.566436 5.763310 5.183611 15.002284 4.704778 41 H 7.498270 5.180999 5.599669 13.839588 4.699092 42 H 6.377332 3.221558 2.147874 13.016840 3.914435 43 H 3.348118 7.279308 8.621729 7.725397 5.746866 44 H 7.233315 2.096517 2.143748 12.294009 4.891634 45 H 4.093868 8.312089 9.965217 5.620269 7.048591 46 H 2.435345 6.021809 8.175281 5.638772 4.817240 47 H 5.827336 9.777583 11.616344 3.482258 8.843004 48 H 4.826241 7.940559 10.142245 3.483899 7.210542 11 12 13 14 15 11 C 0.000000 12 C 2.538318 0.000000 13 C 2.515643 2.524669 0.000000 14 C 1.526029 3.889872 3.056792 0.000000 15 C 1.499977 2.873207 3.846980 2.481492 0.000000 16 C 3.167469 3.064722 1.389849 3.845978 4.482369 17 C 3.535988 3.650492 1.392158 3.571573 4.870075 18 C 3.659468 4.392016 5.858614 4.258320 2.213718 19 C 4.437389 4.369071 2.443071 4.857122 5.814394 20 C 4.710051 4.805343 2.431536 4.633038 6.124487 21 C 4.792847 2.523587 3.431476 5.994766 5.373504 22 C 3.902225 4.469684 6.135515 4.769060 2.429544 23 C 5.049249 5.067659 2.784215 5.160273 6.495633 24 C 4.918059 5.531393 6.989403 5.287861 3.573272 25 C 5.581975 3.463303 3.999666 6.491217 6.155270 26 C 6.147033 6.637264 8.274581 6.576811 4.716047 27 C 5.189026 5.829472 7.006393 5.292814 4.106055 28 C 7.332591 7.778597 9.374293 7.634815 5.959441 29 C 6.547002 7.099437 8.271461 6.556012 5.487774 30 C 7.508763 7.985087 9.377542 7.630000 6.286342 31 C 8.880351 9.313482 10.674601 8.927821 7.694918 32 H 1.090600 2.804950 2.629296 2.153865 2.109312 33 H 2.846147 1.088577 3.443651 4.165087 2.622098 34 H 2.715267 1.085590 2.893371 4.194049 3.009505 35 H 2.152044 4.156523 3.521433 1.086941 2.716919 36 H 2.163905 4.222398 2.681854 1.088720 3.431842 37 H 2.157949 4.687433 3.995989 1.088479 2.727680 38 H 3.217061 2.425661 2.680697 3.752819 3.734878 39 H 3.713666 3.897898 2.124417 3.553993 4.883470 40 H 5.155255 5.039719 3.415725 5.649807 6.464246 41 H 5.584808 5.718854 3.413953 5.322001 6.973284 42 H 4.943294 2.859535 3.755550 6.230567 5.512283 43 H 4.933968 5.326232 7.128856 5.814185 3.485581 44 H 6.436564 4.442928 4.781886 7.211878 7.010149 45 H 6.334688 6.778180 8.536333 6.903587 4.844111 46 H 4.532828 5.264202 6.169620 4.508899 3.696764 47 H 8.270944 8.662666 10.352166 8.616860 6.853839 48 H 7.006268 7.557876 8.525005 6.865139 6.116208 16 17 18 19 20 16 C 0.000000 17 C 2.365969 0.000000 18 C 6.615332 6.742399 0.000000 19 C 1.380261 2.780156 7.969850 0.000000 20 C 2.748973 1.388062 8.079920 2.420649 0.000000 21 C 3.407295 4.184854 6.827267 4.135882 4.806864 22 C 6.628369 7.217822 1.368494 7.981904 8.490719 23 C 2.357923 2.380081 8.593445 1.383357 1.382143 24 C 7.882727 7.712214 1.466542 9.226632 9.080743 25 C 4.524179 4.141893 7.339649 5.119420 4.773186 26 C 9.087895 9.062178 2.503227 10.448844 10.429433 27 C 8.080575 7.490840 2.473509 9.369318 8.856347 28 C 10.278194 10.049339 3.768728 11.629319 11.426815 29 C 9.395675 8.652408 3.749721 10.665826 10.004972 30 C 10.421133 9.870820 4.258885 11.732875 11.239305 31 C 11.763363 11.084572 5.685858 13.059091 12.440979 32 H 2.761734 3.825393 4.306032 3.978364 4.790952 33 H 4.117374 4.453941 3.620279 5.440101 5.704646 34 H 2.948007 4.201827 4.639999 4.234896 5.203958 35 H 4.565033 3.785388 4.040344 5.581702 4.945703 36 H 3.391994 2.932330 5.317157 4.167084 3.785180 37 H 4.566471 4.565698 4.302576 5.519653 5.515107 38 H 3.951676 2.849571 4.889406 4.998374 4.158010 39 H 3.342595 1.079652 6.516101 3.859756 2.143165 40 H 2.146626 3.858971 8.634253 1.078865 3.402500 41 H 3.828436 2.159533 8.837073 3.390979 1.079585 42 H 3.347392 4.695400 7.055875 4.012262 5.210298 43 H 7.540472 8.249496 2.209885 8.885529 9.510685 44 H 5.392264 4.655914 8.078552 5.858931 5.169190 45 H 9.207733 9.451650 2.733435 10.575075 10.796495 46 H 7.322504 6.538682 2.658010 8.563304 7.889422 47 H 11.205046 11.073952 4.641723 12.566640 12.451515 48 H 9.735427 8.736753 4.614401 10.947489 10.051599 21 22 23 24 25 21 C 0.000000 22 C 6.789050 0.000000 23 C 4.762346 8.798599 0.000000 24 C 7.882014 2.532687 9.735016 0.000000 25 C 2.086169 7.653779 5.206276 8.108644 0.000000 26 C 8.907379 3.020799 11.032386 1.398810 9.207437 27 C 8.111359 3.764165 9.684044 1.398537 7.999576 28 C 9.985657 4.400325 12.127080 2.417284 10.082276 29 C 9.280159 4.943594 10.909312 2.417775 8.988161 30 C 10.159010 5.203903 12.076009 2.792554 9.986262 31 C 11.412038 6.607509 13.340251 4.219546 11.096407 32 H 4.768292 4.222717 4.825184 5.677401 5.909059 33 H 3.239960 3.777775 6.089201 4.645922 3.879449 34 H 2.643036 4.398644 5.188936 5.923205 4.126195 35 H 6.313906 4.842071 5.709811 4.819921 6.492005 36 H 5.974313 5.788535 4.302621 6.341114 6.424262 37 H 6.864645 4.693728 5.912180 5.331317 7.510014 38 H 3.744857 5.588123 5.046232 5.588236 3.223404 39 H 4.671662 7.182195 3.363702 7.315549 4.221702 40 H 4.586040 8.498496 2.156139 9.954736 5.815682 41 H 5.639347 9.353171 2.136557 9.739238 5.283420 42 H 1.077136 6.815904 4.893829 8.224221 3.142605 43 H 7.504953 1.076257 9.765658 2.938782 8.437388 44 H 3.126889 8.501899 5.732286 8.719280 1.077002 45 H 9.007360 2.723256 11.278532 2.156184 9.526482 46 H 7.524528 4.024170 8.780447 2.138872 7.309458 47 H 10.823197 5.059522 13.114765 3.397059 10.977865 48 H 9.645168 5.881647 11.057984 3.397747 9.138297 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381184 2.782056 0.000000 29 C 2.782298 1.382064 2.420886 0.000000 30 C 2.405013 2.404681 1.398820 1.397611 0.000000 31 C 3.709103 3.709829 2.447081 2.447309 1.426993 32 H 6.799708 6.115554 8.060041 7.489737 8.366111 33 H 5.697315 4.983952 6.802254 6.215127 7.030034 34 H 6.919310 6.431101 8.153672 7.742693 8.521676 35 H 6.168444 4.571950 7.093336 5.752295 6.919297 36 H 7.648528 6.265949 8.688255 7.494033 8.624753 37 H 6.513207 5.466446 7.587293 6.705983 7.675211 38 H 6.888436 5.279136 7.749979 6.355837 7.521705 39 H 8.694056 6.916245 9.573278 7.985631 9.262363 40 H 11.120114 10.203235 12.349124 11.527097 12.540310 41 H 11.113129 9.382228 12.035816 10.451078 11.738771 42 H 9.184260 8.609069 10.342006 9.833381 10.641970 43 H 2.912389 4.307209 4.245373 5.305713 5.284031 44 H 9.820943 8.469939 10.594036 9.349969 10.381431 45 H 1.080753 3.393688 2.125837 3.862985 3.379160 46 H 3.382620 1.079685 3.861642 2.141852 3.387873 47 H 2.140644 3.862301 1.080260 3.398820 2.151379 48 H 3.862663 2.141807 3.398977 1.080379 2.150154 31 32 33 34 35 31 C 0.000000 32 H 9.762834 0.000000 33 H 8.347245 3.321877 0.000000 34 H 9.890827 2.564377 1.773129 0.000000 35 H 8.154771 3.051487 4.236463 4.682818 0.000000 36 H 9.893514 2.504613 4.716486 4.515960 1.771001 37 H 8.972867 2.479633 4.892070 4.822697 1.768412 38 H 8.692891 4.021721 2.539446 3.480402 3.449217 39 H 10.407894 4.271554 4.487482 4.651984 3.446703 40 H 13.893026 4.515319 6.118406 4.701927 6.465916 41 H 12.875938 5.759341 6.552792 6.205826 5.491393 42 H 11.941326 4.685939 3.632876 2.541461 6.705644 43 H 6.617442 5.156640 4.594034 5.158993 5.900139 44 H 11.403704 6.843421 4.766294 5.174140 7.101360 45 H 4.570844 6.836192 5.864881 6.895578 6.652956 46 H 4.586162 5.541057 4.534819 5.966244 3.686544 47 H 2.666699 8.938642 7.669542 8.971394 8.119563 48 H 2.667232 8.011645 6.727791 8.300323 5.950524 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930636 4.789786 0.000000 39 H 3.049425 4.601085 2.388726 0.000000 40 H 4.991431 6.190320 5.969430 4.938540 0.000000 41 H 4.431934 6.197546 4.713884 2.494750 4.285380 42 H 6.209274 6.989580 4.556688 5.338506 4.226994 43 H 6.830687 5.667100 6.563182 8.233842 9.336130 44 H 7.101135 8.264608 3.740933 4.579212 6.583751 45 H 7.983127 6.760955 7.385021 9.195145 11.159145 46 H 5.409625 4.816175 4.412981 5.909763 9.447299 47 H 9.682818 8.515835 8.761876 10.623779 13.249821 48 H 7.714944 7.085996 6.473706 7.966064 11.864677 41 42 43 44 45 41 H 0.000000 42 H 6.128837 0.000000 43 H 10.392010 7.462440 0.000000 44 H 5.479861 4.155129 9.289090 0.000000 45 H 11.553244 9.164393 2.250779 10.217424 0.000000 46 H 8.368673 8.082284 4.773580 7.752365 4.281213 47 H 13.082217 11.134575 4.694813 11.497362 2.449591 48 H 10.391806 10.284396 6.323495 9.390820 4.943328 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475258 4.289927 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897451 0.0621773 0.0603891 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1176585713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0778362640 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000004 0.000011 -0.000001 Rot= 1.000000 0.000010 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2739. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1456 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2013. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3326 2924. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 6 cycles NFock= 6 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 0.000006350 -0.000010041 0.000003787 2 9 0.000000021 -0.000002750 0.000000586 3 9 0.000002665 -0.000000084 0.000000236 4 8 -0.000006007 0.000005470 0.000005144 5 7 0.000003922 -0.000005126 0.000000016 6 7 -0.000001423 -0.000004122 -0.000005509 7 7 0.000002476 -0.000003267 0.000006265 8 7 -0.000006270 -0.000003141 0.000006668 9 7 0.000003199 0.000006692 0.000000478 10 6 0.000001257 0.000005481 -0.000001437 11 6 0.000000568 -0.000004956 -0.000000992 12 6 -0.000005605 -0.000001546 -0.000003686 13 6 0.000001135 -0.000000174 0.000006098 14 6 0.000001330 0.000002545 -0.000003567 15 6 -0.000002129 0.000004085 -0.000004231 16 6 -0.000000312 -0.000001401 -0.000004424 17 6 -0.000002584 0.000001540 -0.000002731 18 6 0.000003625 -0.000003767 -0.000000646 19 6 0.000002852 -0.000001898 0.000000117 20 6 0.000002415 0.000002789 -0.000000384 21 6 -0.000005218 0.000002444 0.000004845 22 6 -0.000002904 0.000004179 -0.000003887 23 6 -0.000004572 -0.000001472 -0.000000611 24 6 -0.000001033 0.000000855 0.000000041 25 6 0.000001696 -0.000001876 0.000003223 26 6 -0.000001826 -0.000001346 0.000001049 27 6 0.000000825 0.000002150 0.000001758 28 6 0.000004141 0.000002273 -0.000001368 29 6 -0.000001609 0.000004862 -0.000004125 30 6 0.000000502 0.000003082 0.000003076 31 6 -0.000005294 0.000002172 0.000000145 32 1 0.000001940 -0.000002125 -0.000004365 33 1 -0.000001365 -0.000001001 0.000001252 34 1 0.000002352 -0.000003512 0.000001768 35 1 0.000001265 0.000001610 -0.000003023 36 1 0.000001542 0.000001589 -0.000002854 37 1 0.000001330 0.000000687 -0.000004148 38 1 0.000000840 -0.000000869 0.000002284 39 1 -0.000000426 0.000002768 -0.000000165 40 1 -0.000000387 -0.000003329 -0.000001698 41 1 0.000000826 0.000002527 -0.000000344 42 1 0.000001897 -0.000006124 0.000002700 43 1 -0.000000208 -0.000003558 -0.000001039 44 1 -0.000001616 0.000000258 0.000006599 45 1 0.000000503 -0.000001193 -0.000002371 46 1 0.000000260 0.000003135 -0.000000973 47 1 -0.000000686 0.000000501 -0.000000650 48 1 -0.000000261 0.000004985 0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010041 RMS 0.000003138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009214 RMS 0.000001717 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.60D-09 DEPred=-6.71D-09 R= 6.85D-01 Trust test= 6.85D-01 RLast= 9.63D-04 DXMaxT set to 4.92D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00098 0.00247 0.00388 0.00616 0.00683 Eigenvalues --- 0.00872 0.01007 0.01329 0.01370 0.01577 Eigenvalues --- 0.01806 0.01854 0.01918 0.02107 0.02118 Eigenvalues --- 0.02180 0.02187 0.02197 0.02221 0.02225 Eigenvalues --- 0.02229 0.02242 0.02255 0.02260 0.02285 Eigenvalues --- 0.02300 0.02315 0.02319 0.02331 0.02352 Eigenvalues --- 0.02454 0.02530 0.02547 0.02648 0.03092 Eigenvalues --- 0.03970 0.04706 0.04932 0.05294 0.05579 Eigenvalues --- 0.05655 0.05686 0.05762 0.05941 0.06150 Eigenvalues --- 0.07518 0.08181 0.08535 0.09262 0.12636 Eigenvalues --- 0.15378 0.15681 0.15971 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16009 0.16010 Eigenvalues --- 0.16037 0.16051 0.16154 0.16743 0.17014 Eigenvalues --- 0.18272 0.19086 0.19876 0.22023 0.22329 Eigenvalues --- 0.22912 0.23212 0.23341 0.23757 0.24108 Eigenvalues --- 0.24214 0.24645 0.24825 0.24945 0.25046 Eigenvalues --- 0.25099 0.25390 0.25839 0.26448 0.27603 Eigenvalues --- 0.28064 0.28941 0.29695 0.30283 0.30767 Eigenvalues --- 0.32235 0.32727 0.33584 0.34660 0.34943 Eigenvalues --- 0.34978 0.35023 0.35249 0.35380 0.35894 Eigenvalues --- 0.35934 0.35959 0.36022 0.36038 0.36056 Eigenvalues --- 0.36154 0.36317 0.36376 0.36512 0.36594 Eigenvalues --- 0.37289 0.41452 0.42061 0.42166 0.42916 Eigenvalues --- 0.43493 0.45187 0.46100 0.46582 0.46998 Eigenvalues --- 0.47201 0.47503 0.47968 0.48150 0.48357 Eigenvalues --- 0.48848 0.49416 0.50030 0.50913 0.52993 Eigenvalues --- 0.53631 0.53796 0.55877 0.57487 0.61469 Eigenvalues --- 0.65392 0.66035 1.29149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.48327896D-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: 0.97477 0.02523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29564 0.00001 0.00000 0.00002 0.00002 3.29566 R2 3.23324 -0.00000 -0.00000 -0.00000 -0.00000 3.23323 R3 2.55602 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00001 -0.00001 2.53145 R5 2.65636 -0.00001 0.00000 -0.00001 -0.00001 2.65635 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55128 -0.00000 -0.00000 -0.00001 -0.00001 2.55127 R8 2.73024 -0.00001 0.00000 -0.00001 -0.00001 2.73023 R9 2.53092 0.00000 -0.00000 0.00001 0.00001 2.53092 R10 2.44653 0.00000 -0.00000 -0.00000 -0.00000 2.44653 R11 2.59937 0.00000 0.00000 0.00000 0.00000 2.59937 R12 2.49520 0.00000 -0.00000 0.00000 0.00000 2.49520 R13 2.49525 -0.00000 0.00000 -0.00000 -0.00000 2.49525 R14 2.55473 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 -0.00000 0.00000 0.00000 2.19092 R16 2.93597 0.00001 0.00000 0.00002 0.00002 2.93599 R17 2.91669 -0.00001 -0.00000 -0.00001 -0.00001 2.91668 R18 2.88447 -0.00000 -0.00000 0.00000 0.00000 2.88447 R19 2.88378 -0.00000 -0.00000 0.00000 0.00000 2.88378 R20 2.83455 -0.00000 -0.00000 -0.00000 -0.00000 2.83454 R21 2.06094 -0.00000 0.00000 -0.00000 -0.00000 2.06094 R22 2.05711 -0.00000 -0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R25 2.63080 0.00000 0.00000 0.00001 0.00001 2.63080 R26 2.05402 0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60832 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62306 -0.00000 -0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58608 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 -0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 -0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 -0.00000 0.00000 0.00000 2.03876 R36 2.61187 0.00000 0.00000 0.00000 0.00000 2.61187 R37 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 -0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 -0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 -0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61006 0.00000 0.00000 0.00000 0.00000 2.61006 R44 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64339 -0.00000 -0.00000 0.00000 0.00000 2.64339 R48 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R49 2.64110 0.00000 -0.00000 0.00000 0.00000 2.64110 R50 2.04162 -0.00000 -0.00000 -0.00000 -0.00000 2.04162 R51 2.69663 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 -0.00000 -0.00001 -0.00001 1.55971 A2 1.86541 0.00000 0.00000 0.00000 0.00000 1.86541 A3 2.09284 -0.00001 -0.00000 -0.00001 -0.00001 2.09283 A4 1.91243 0.00000 -0.00000 0.00000 0.00000 1.91243 A5 2.26885 0.00000 0.00000 0.00001 0.00001 2.26886 A6 1.95421 -0.00000 -0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 -0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 0.00001 0.00001 1.87189 A10 1.89719 -0.00000 -0.00000 -0.00001 -0.00001 1.89718 A11 1.92979 0.00000 -0.00000 -0.00000 -0.00000 1.92978 A12 1.92135 0.00000 0.00000 0.00001 0.00001 1.92136 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93125 -0.00000 0.00000 -0.00001 -0.00001 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85408 -0.00000 -0.00000 0.00000 0.00000 1.85409 A18 1.92296 -0.00000 -0.00000 -0.00001 -0.00001 1.92295 A19 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88458 0.00000 -0.00000 0.00001 0.00001 1.88459 A21 1.92886 -0.00001 -0.00000 -0.00002 -0.00002 1.92884 A22 1.90215 0.00000 -0.00000 -0.00001 -0.00001 1.90214 A23 1.88111 0.00000 0.00000 0.00002 0.00002 1.88113 A24 1.88990 0.00000 -0.00000 0.00001 0.00001 1.88990 A25 1.95395 0.00000 0.00000 0.00000 0.00001 1.95395 A26 1.90734 -0.00000 0.00000 -0.00001 -0.00001 1.90733 A27 2.13892 0.00000 -0.00000 0.00001 0.00001 2.13893 A28 2.11057 -0.00000 0.00000 -0.00001 -0.00001 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91552 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 -0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92209 -0.00000 0.00000 -0.00001 -0.00001 1.92209 A33 1.90203 -0.00000 -0.00000 0.00001 0.00001 1.90204 A34 1.89825 -0.00000 -0.00000 -0.00000 -0.00000 1.89825 A35 1.89533 0.00000 -0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11770 0.00000 -0.00000 0.00002 0.00002 2.11772 A38 2.17878 -0.00000 0.00000 -0.00002 -0.00002 2.17876 A39 2.07522 0.00000 -0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12915 0.00000 -0.00000 0.00000 0.00000 2.12916 A43 2.05878 0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 -0.00000 0.00000 0.00000 2.09523 A45 1.99986 0.00000 -0.00000 0.00000 0.00000 1.99986 A46 2.07442 0.00000 -0.00000 0.00001 0.00001 2.07443 A47 2.20890 -0.00000 0.00000 -0.00001 -0.00001 2.20890 A48 2.04419 0.00000 -0.00000 0.00001 0.00000 2.04419 A49 2.11382 0.00000 -0.00000 0.00000 0.00000 2.11382 A50 2.12518 -0.00000 0.00000 -0.00001 -0.00001 2.12517 A51 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12269 -0.00000 -0.00000 -0.00000 -0.00000 2.12269 A53 2.09320 0.00000 -0.00000 0.00000 0.00000 2.09320 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14113 -0.00000 -0.00000 -0.00002 -0.00002 2.14111 A56 2.21556 0.00000 0.00000 0.00002 0.00002 2.21558 A57 1.92430 0.00000 0.00000 0.00001 0.00001 1.92431 A58 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08359 0.00000 -0.00000 0.00001 0.00001 2.08360 A62 2.13212 -0.00000 0.00000 -0.00001 -0.00001 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 -0.00000 0.00000 -0.00000 2.08334 A65 2.07498 0.00000 -0.00000 0.00000 0.00000 2.07498 A66 2.00433 0.00000 -0.00000 0.00000 0.00000 2.00433 A67 2.12302 -0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 -0.00000 -0.00000 0.00000 -0.00000 2.15582 A69 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 0.00000 -0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 -0.00000 0.00000 0.00000 2.07546 A72 2.10842 0.00000 0.00000 0.00000 0.00000 2.10842 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 -0.00000 -0.00000 0.00000 -0.00000 2.10196 A75 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 0.00000 -0.00000 0.00000 0.00000 2.10048 A77 2.09198 0.00000 0.00000 0.00000 0.00000 2.09199 A78 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A79 2.10093 0.00000 -0.00000 0.00000 0.00000 2.10093 A80 2.09160 0.00000 -0.00000 0.00000 0.00000 2.09160 A81 2.09312 0.00000 -0.00000 0.00000 0.00000 2.09312 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09594 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14139 -0.00000 -0.00000 -0.00001 -0.00001 3.14138 A85 3.14191 -0.00000 -0.00000 -0.00001 -0.00001 3.14190 D1 0.00548 0.00000 0.00000 0.00008 0.00008 0.00556 D2 -3.12948 0.00000 0.00000 0.00003 0.00004 -3.12945 D3 -0.00493 -0.00000 -0.00000 -0.00007 -0.00008 -0.00501 D4 3.13682 -0.00000 -0.00000 -0.00003 -0.00004 3.13679 D5 -2.88301 -0.00000 -0.00000 0.00001 0.00001 -2.88300 D6 -0.80614 0.00000 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0.00000 0.00000 -0.00000 0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13829 -0.00000 -0.00000 -0.00001 -0.00001 3.13828 D120 -0.00172 0.00000 -0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000437 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-2.089868D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742487 -1.573247 2.602360 2 9 0 -3.555953 -0.942183 1.735044 3 9 0 -6.925368 -0.954808 -1.503761 4 8 0 -0.782274 0.312631 -1.216113 5 7 0 -2.180253 1.986173 0.807983 6 7 0 1.562382 -1.045283 0.237836 7 7 0 -1.971524 2.726793 -0.301350 8 7 0 -3.793047 3.458516 0.802052 9 7 0 8.655553 0.780523 -1.744247 10 6 0 -1.502339 -0.185928 -0.116624 11 6 0 -0.864627 -1.548230 0.272364 12 6 0 -1.373763 0.812777 1.053105 13 6 0 -2.968285 -0.396098 -0.486381 14 6 0 -0.773492 -2.475707 -0.936043 15 6 0 0.490705 -1.367192 0.888989 16 6 0 -3.929217 -0.766647 0.446881 17 6 0 -3.407859 -0.222546 -1.795872 18 6 0 2.654866 -0.936570 1.066533 19 6 0 -5.261001 -0.960783 0.140649 20 6 0 -4.735445 -0.407345 -2.156531 21 6 0 -3.275250 2.425832 1.441565 22 6 0 2.395048 -1.186046 2.386770 23 6 0 -5.638996 -0.773544 -1.176827 24 6 0 3.951070 -0.572956 0.484826 25 6 0 -2.963704 3.596870 -0.256582 26 6 0 5.120244 -0.544710 1.252226 27 6 0 4.025829 -0.245041 -0.872668 28 6 0 6.330418 -0.196266 0.685004 29 6 0 5.231496 0.104102 -1.451082 30 6 0 6.392587 0.130868 -0.673604 31 6 0 7.641052 0.489474 -1.264401 32 1 0 -1.520568 -1.988210 1.024406 33 1 0 -0.330011 1.111087 1.134292 34 1 0 -1.696913 0.379119 1.994391 35 1 0 -0.096455 -2.052572 -1.673619 36 1 0 -1.753633 -2.609513 -1.390717 37 1 0 -0.395714 -3.450352 -0.632499 38 1 0 -1.018403 1.250794 -1.306041 39 1 0 -2.679201 0.058380 -2.541382 40 1 0 -5.972371 -1.243519 0.900889 41 1 0 -5.069680 -0.271839 -3.174091 42 1 0 -3.643912 1.974062 2.347221 43 1 0 3.069470 -1.164050 3.225222 44 1 0 -3.084512 4.355343 -1.011603 45 1 0 5.089814 -0.802578 2.301322 46 1 0 3.122171 -0.267554 -1.463104 47 1 0 7.229039 -0.178213 1.284265 48 1 0 5.281136 0.356999 -2.500271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430244 0.000000 3 F 8.720017 4.673647 0.000000 4 O 4.523512 4.239951 6.279073 0.000000 5 N 4.942840 3.365600 6.042321 2.975241 0.000000 6 N 2.557723 5.333818 8.665059 3.074948 4.849960 7 N 5.855572 4.485387 6.288127 2.842408 1.350075 8 N 7.009338 4.504758 5.882656 4.799410 2.183788 9 N 9.330050 12.813823 15.679104 9.464165 11.197417 10 C 3.789033 2.866693 5.650183 1.405678 2.456113 11 C 2.830605 3.122492 6.343449 2.384355 3.809169 12 C 3.545675 2.882166 6.362566 2.397781 1.444774 13 C 4.969490 2.361840 4.123800 2.411110 2.823400 14 C 3.953849 4.150721 6.362469 2.802382 4.992893 15 C 1.743988 4.155946 7.803426 2.978881 4.287848 16 C 5.207831 1.352591 3.580130 3.719361 3.281354 17 C 6.196306 3.606546 3.604775 2.741575 3.628432 18 C 2.534032 6.246696 9.919054 4.311021 5.655763 19 C 6.517439 2.334445 2.339708 4.849885 4.315194 20 C 7.349429 4.101415 2.349805 4.126781 4.587623 21 C 5.786388 3.392410 5.781611 4.212339 1.339307 22 C 1.710954 5.991547 10.102468 5.032114 5.786961 23 C 7.459564 3.584201 1.339588 4.976853 4.849578 24 C 3.972346 7.619368 11.063327 5.107054 6.651819 25 C 6.974203 4.992027 6.161818 4.057778 2.083612 26 C 4.695264 8.698706 12.363673 6.455032 7.739508 27 C 4.961883 8.047955 10.992304 4.852504 6.805759 28 C 6.066078 9.969919 13.456668 7.379945 8.786904 29 C 6.276551 9.405603 12.203008 6.021970 7.973681 30 C 6.749784 10.292059 13.387897 7.197637 8.895552 31 C 8.172935 11.679864 14.639803 8.425320 10.148543 32 H 2.789902 2.396240 6.055692 3.295280 4.034569 33 H 3.242086 3.870856 7.397701 2.523188 2.072595 34 H 3.183085 2.295459 6.430643 3.338910 2.055190 35 H 4.383786 4.981975 6.918669 2.504764 5.178033 36 H 4.821734 3.974761 5.431176 3.084307 5.112398 37 H 3.909391 4.677957 7.044375 3.827541 5.900455 38 H 5.133375 4.527307 6.308407 0.971594 2.521860 39 H 6.389698 4.478576 4.486997 2.327942 3.896612 40 H 6.934915 2.574042 2.602671 5.817251 4.981937 41 H 8.297128 5.180766 2.588441 4.749436 5.413347 42 H 5.647034 2.981105 5.846050 4.862785 2.124076 43 H 2.443409 6.794562 11.059107 6.061515 6.582290 44 H 7.928104 5.985826 6.572070 4.656785 3.121144 45 H 4.425360 8.665417 12.604223 6.935233 7.928498 46 H 4.888326 7.435093 10.071098 3.955035 6.192966 47 H 6.764529 10.821409 14.447264 8.406780 9.666757 48 H 7.096621 9.885338 12.317168 6.198062 8.322925 6 7 8 9 10 6 N 0.000000 7 N 5.196900 0.000000 8 N 7.020197 2.251857 0.000000 9 N 7.587838 10.899756 12.985488 0.000000 10 C 3.202600 2.956045 4.401509 10.332761 0.000000 11 C 2.478815 4.453110 5.824407 10.006180 1.553659 12 C 3.569033 2.419777 3.593870 10.412175 1.543441 13 C 4.633884 3.283324 4.147088 11.750756 1.526398 14 C 2.980002 5.376255 6.881402 10.008153 2.538848 15 C 1.294649 4.923432 6.453336 8.843717 2.525642 16 C 5.502636 4.073884 4.242251 12.867447 2.558224 17 C 5.432878 3.604893 4.521924 12.105152 2.540122 18 C 1.375528 6.057624 7.807836 6.845227 4.386989 19 C 6.824599 4.961274 4.703462 14.151165 3.846314 20 C 6.767761 4.572065 4.958448 13.449901 3.829259 21 C 6.074560 2.197278 1.320427 12.457949 3.520292 22 C 2.308910 6.450057 7.897835 7.754135 4.738865 23 C 7.344042 5.144819 5.023327 14.389969 4.310598 24 C 2.447433 6.825213 8.736403 5.378925 5.500109 25 C 6.502268 1.320402 1.351908 12.047908 4.057676 26 C 3.733355 7.963008 9.781372 4.820114 6.772081 27 C 2.818186 6.717621 8.812255 4.821387 5.579940 28 C 4.863635 8.856602 10.763627 3.501661 7.873677 29 C 4.199515 7.751380 9.887926 3.502521 6.870912 30 C 5.054200 8.765601 10.816559 2.586376 7.920887 31 C 6.446893 9.916385 11.992667 1.159385 9.239868 32 H 3.318492 4.918560 5.905965 10.903429 2.133191 33 H 3.005781 2.714063 4.196835 9.441166 2.149743 34 H 3.967041 3.295058 3.911283 11.014176 2.193974 35 H 2.723974 5.314258 7.082784 9.199406 2.808042 36 H 4.011852 5.450720 6.766714 10.953012 2.749586 37 H 3.221177 6.383569 7.831492 10.052946 3.485284 38 H 3.783647 2.023960 4.125135 9.695288 1.926935 39 H 5.189716 3.555134 4.896951 11.385673 2.706315 40 H 7.566468 5.763291 5.183469 15.002321 4.704787 41 H 7.498248 5.181024 5.599558 13.839579 4.699086 42 H 6.377417 3.221554 2.147881 13.016969 3.914387 43 H 3.348118 7.279215 8.621717 7.725368 5.746833 44 H 7.233359 2.096516 2.143750 12.294113 4.891565 45 H 4.093856 8.312211 9.965438 5.620261 7.048631 46 H 2.435365 6.021753 8.175253 5.638778 4.817236 47 H 5.827334 9.777709 11.616570 3.482241 8.843049 48 H 4.826257 7.940545 10.142265 3.483910 7.210553 11 12 13 14 15 11 C 0.000000 12 C 2.538332 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526029 3.889879 3.056810 0.000000 15 C 1.499976 2.873228 3.846983 2.481480 0.000000 16 C 3.167497 3.064708 1.389847 3.846032 4.482391 17 C 3.535967 3.650495 1.392161 3.571544 4.870061 18 C 3.659462 4.392066 5.858624 4.258273 2.213718 19 C 4.437403 4.369064 2.443068 4.857160 5.814406 20 C 4.710030 4.805348 2.431539 4.633010 6.124471 21 C 4.792839 2.523589 3.431397 5.994739 5.373527 22 C 3.902227 4.469663 6.135500 4.769063 2.429544 23 C 5.049246 5.067664 2.784219 5.160277 6.495633 24 C 4.918053 5.531459 6.989421 5.287799 3.573273 25 C 5.581932 3.463288 3.999577 6.491139 6.155257 26 C 6.147021 6.637360 8.274609 6.576732 4.716041 27 C 5.189023 5.829508 7.006402 5.292766 4.106063 28 C 7.332581 7.778692 9.374324 7.634735 5.959439 29 C 6.546999 7.099480 8.271473 6.555957 5.487780 30 C 7.508754 7.985156 9.377563 7.629928 6.286341 31 C 8.880342 9.313552 10.674624 8.927748 7.694917 32 H 1.090600 2.804978 2.629293 2.153866 2.109318 33 H 2.846174 1.088576 3.443644 4.165100 2.622139 34 H 2.715281 1.085589 2.893368 4.194065 3.009517 35 H 2.152045 4.156533 3.521484 1.086941 2.716885 36 H 2.163906 4.222397 2.681867 1.088718 3.431832 37 H 2.157944 4.687441 3.995991 1.088479 2.727677 38 H 3.217071 2.425636 2.680697 3.752825 3.734892 39 H 3.713629 3.897900 2.124418 3.553933 4.883442 40 H 5.155283 5.039714 3.415724 5.649863 6.464271 41 H 5.584774 5.718862 3.413955 5.321948 6.973257 42 H 4.943278 2.859528 3.755453 6.230536 5.512303 43 H 4.933973 5.326185 7.128831 5.814201 3.485581 44 H 6.436508 4.442911 4.781794 7.211780 7.010124 45 H 6.334670 6.778292 8.536362 6.903496 4.844097 46 H 4.532829 5.264204 6.169617 4.508872 3.696776 47 H 8.270933 8.662776 10.352202 8.616772 6.853835 48 H 7.006270 7.557903 8.525014 6.865097 6.116220 16 17 18 19 20 16 C 0.000000 17 C 2.365968 0.000000 18 C 6.615360 6.742390 0.000000 19 C 1.380260 2.780152 7.969868 0.000000 20 C 2.748974 1.388060 8.079908 2.420648 0.000000 21 C 3.407196 4.184792 6.827347 4.135789 4.806803 22 C 6.628378 7.217795 1.368492 7.981911 8.490695 23 C 2.357927 2.380081 8.593450 1.383359 1.382145 24 C 7.882758 7.712212 1.466541 9.226653 9.080735 25 C 4.524086 4.141814 7.339689 5.119333 4.773113 26 C 9.087936 9.062187 2.503223 10.448875 10.429435 27 C 8.080596 7.490829 2.473510 9.369328 8.856329 28 C 10.278236 10.049351 3.768726 11.629351 11.426819 29 C 9.395698 8.652401 3.749721 10.665838 10.004957 30 C 10.421164 9.870822 4.258880 11.732896 11.239300 31 C 11.763395 11.084578 5.685852 13.059112 12.440976 32 H 2.761764 3.825363 4.306039 3.978376 4.790922 33 H 4.117366 4.453941 3.620356 5.440096 5.704648 34 H 2.948007 4.201836 4.640036 4.234905 5.203975 35 H 4.565106 3.785411 4.040255 5.581766 4.945726 36 H 3.392063 2.932273 5.317111 4.167136 3.785132 37 H 4.566506 4.565652 4.302540 5.519667 5.515055 38 H 3.951663 2.849590 4.889435 4.998362 4.158023 39 H 3.342593 1.079652 6.516076 3.859751 2.143164 40 H 2.146627 3.858967 8.634285 1.078866 3.402497 41 H 3.828438 2.159530 8.837046 3.390980 1.079585 42 H 3.347264 4.695320 7.055958 4.012139 5.210214 43 H 7.540472 8.249461 2.209883 8.885531 9.510655 44 H 5.392169 4.655824 8.078580 5.858839 5.169104 45 H 9.207777 9.451661 2.733429 10.575109 10.796499 46 H 7.322514 6.538658 2.658010 8.563304 7.889393 47 H 11.205095 11.073970 4.641721 12.566678 12.451525 48 H 9.735445 8.736744 4.614402 10.947496 10.051582 21 22 23 24 25 21 C 0.000000 22 C 6.789061 0.000000 23 C 4.762276 8.798593 0.000000 24 C 7.882118 2.532681 9.735024 0.000000 25 C 2.086167 7.653745 5.206203 8.108714 0.000000 26 C 8.907541 3.020794 11.032402 1.398809 9.207573 27 C 8.111411 3.764156 9.684041 1.398538 7.999588 28 C 9.985822 4.400318 12.127098 2.417284 10.082418 29 C 9.280224 4.943584 10.909311 2.417776 8.988190 30 C 10.159128 5.203890 12.076017 2.792550 9.986354 31 C 11.412160 6.607494 13.340261 4.219541 11.096507 32 H 4.768301 4.222743 4.825172 5.677404 5.909034 33 H 3.239970 3.777759 6.089206 4.646016 3.879431 34 H 2.643066 4.398619 5.188957 5.923255 4.126204 35 H 6.313890 4.842026 5.709857 4.819815 6.491942 36 H 5.974264 5.788542 4.302624 6.341046 6.424151 37 H 6.864619 4.693765 5.912156 5.331262 7.509941 38 H 3.744784 5.588085 5.046237 5.588286 3.223295 39 H 4.671613 7.182150 3.363702 7.315533 4.221631 40 H 4.585948 8.498521 2.156135 9.954770 5.815598 41 H 5.639298 9.353134 2.136561 9.739214 5.283361 42 H 1.077135 6.815929 4.893732 8.224328 3.142607 43 H 7.504942 1.076257 9.765649 2.938772 8.437328 44 H 3.126888 8.501853 5.732204 8.719338 1.077002 45 H 9.007559 2.723254 11.278552 2.156182 9.526656 46 H 7.524522 4.024160 8.780434 2.138873 7.309401 47 H 10.823395 5.059517 13.114790 3.397058 10.978045 48 H 9.645200 5.881637 11.057980 3.397749 9.138287 26 27 28 29 30 26 C 0.000000 27 C 2.408883 0.000000 28 C 1.381185 2.782059 0.000000 29 C 2.782302 1.382063 2.420891 0.000000 30 C 2.405012 2.404679 1.398820 1.397612 0.000000 31 C 3.709100 3.709826 2.447076 2.447309 1.426991 32 H 6.799705 6.115558 8.060039 7.489739 8.366108 33 H 5.697443 4.984005 6.802377 6.215186 7.030124 34 H 6.919386 6.431125 8.153747 7.742724 8.521728 35 H 6.168320 4.571862 7.093213 5.752203 6.919185 36 H 7.648447 6.265882 8.688167 7.493956 8.624664 37 H 6.513121 5.466419 7.587209 6.705947 7.675146 38 H 6.888509 5.279168 7.750059 6.355878 7.521768 39 H 8.694051 6.916219 9.573277 7.985610 9.262353 40 H 11.120157 10.203257 12.349168 11.527120 12.540342 41 H 11.113114 9.382193 12.035803 10.451045 11.738747 42 H 9.184425 8.609124 10.342173 9.833449 10.642089 43 H 2.912383 4.307192 4.245362 5.305694 5.284011 44 H 9.821073 8.469934 10.594174 9.349983 10.381515 45 H 1.080752 3.393689 2.125840 3.862988 3.379161 46 H 3.382622 1.079685 3.861644 2.141851 3.387872 47 H 2.140645 3.862303 1.080260 3.398824 2.151380 48 H 3.862667 2.141808 3.398980 1.080379 2.150156 31 32 33 34 35 31 C 0.000000 32 H 9.762830 0.000000 33 H 8.347333 3.321919 0.000000 34 H 9.890880 2.564413 1.773124 0.000000 35 H 8.154660 3.051488 4.236468 4.682829 0.000000 36 H 9.893421 2.504627 4.716485 4.515982 1.771003 37 H 8.972800 2.479615 4.892095 4.822709 1.768410 38 H 8.692958 4.021729 2.539415 3.480380 3.449251 39 H 10.407889 4.271511 4.487479 4.651989 3.446695 40 H 13.893057 4.515348 6.118405 4.701940 6.465992 41 H 12.875917 5.759298 6.552795 6.205845 5.491393 42 H 11.941450 4.685939 3.632886 2.541483 6.705624 43 H 6.617418 5.156673 4.593985 5.158946 5.900102 44 H 11.403797 6.843385 4.766271 5.174146 7.101276 45 H 4.570842 6.836183 5.865030 6.895671 6.652822 46 H 4.586160 5.541064 4.534829 5.966241 3.686484 47 H 2.666695 8.938638 7.669682 8.971484 8.119432 48 H 2.667232 8.011650 6.727828 8.300340 5.950452 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930611 4.789799 0.000000 39 H 3.049321 4.601016 2.388758 0.000000 40 H 4.991508 6.190355 5.969416 4.938537 0.000000 41 H 4.431852 6.197467 4.713901 2.494746 4.285379 42 H 6.209227 6.989549 4.556615 5.338441 4.226869 43 H 6.830708 5.667159 6.563119 8.233788 9.336151 44 H 7.100999 8.264516 3.740818 4.579126 6.583662 45 H 7.983040 6.760846 7.385102 9.195142 11.159193 46 H 5.409572 4.816183 4.412982 5.909723 9.447310 47 H 9.682724 8.515735 8.761967 10.623783 13.249871 48 H 7.714874 7.085981 6.473736 7.966042 11.864695 41 42 43 44 45 41 H 0.000000 42 H 6.128766 0.000000 43 H 10.391969 7.462447 0.000000 44 H 5.479787 4.155133 9.289019 0.000000 45 H 11.553232 9.164596 2.250788 10.217595 0.000000 46 H 8.368627 8.082283 4.773561 7.752286 4.281212 47 H 13.082210 11.134776 4.694806 11.497542 2.449596 48 H 10.391770 10.284433 6.323474 9.390791 4.943331 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475260 4.289929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897502 0.0621768 0.0603889 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1198258156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0800033594 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000004 -0.000003 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1294 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2783 2559. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 5 cycles NFock= 5 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 0.000003039 -0.000002911 0.000000223 2 9 0.000000551 -0.000003286 -0.000000483 3 9 -0.000000039 -0.000000305 -0.000000808 4 8 -0.000001469 0.000000503 0.000002505 5 7 0.000002499 0.000000966 0.000006033 6 7 -0.000000536 0.000000710 -0.000003491 7 7 -0.000002030 -0.000001944 0.000004223 8 7 -0.000002212 -0.000000600 0.000006708 9 7 0.000001161 0.000005982 0.000000787 10 6 -0.000000139 0.000001228 -0.000000077 11 6 0.000000587 -0.000002728 -0.000002764 12 6 -0.000001742 -0.000002898 -0.000000505 13 6 0.000000822 -0.000000945 0.000001906 14 6 0.000000887 0.000002418 -0.000002658 15 6 -0.000001027 -0.000002155 -0.000002742 16 6 0.000000644 -0.000002204 -0.000002844 17 6 -0.000000738 0.000001576 -0.000000635 18 6 0.000002633 -0.000000670 -0.000001047 19 6 -0.000000184 -0.000002064 -0.000001308 20 6 0.000000455 0.000002057 -0.000000640 21 6 -0.000004542 -0.000004424 0.000000866 22 6 -0.000000975 -0.000002111 -0.000002912 23 6 0.000000172 -0.000000719 0.000001176 24 6 -0.000001460 0.000001184 -0.000001207 25 6 0.000000610 -0.000000882 0.000003720 26 6 -0.000000898 -0.000000688 0.000000038 27 6 0.000000233 0.000001734 0.000002517 28 6 0.000002369 0.000001991 -0.000001649 29 6 -0.000000344 0.000004453 -0.000002545 30 6 -0.000000220 0.000002822 0.000002460 31 6 -0.000001962 0.000003411 -0.000000342 32 1 0.000001110 -0.000001416 -0.000003399 33 1 -0.000000513 -0.000001696 0.000001237 34 1 0.000000971 -0.000002557 0.000002100 35 1 0.000000849 0.000001948 -0.000002993 36 1 0.000000906 0.000001427 -0.000003381 37 1 0.000001254 0.000000550 -0.000004447 38 1 0.000000099 0.000001273 0.000001948 39 1 -0.000000484 0.000002596 -0.000000112 40 1 0.000000263 -0.000003268 -0.000001432 41 1 0.000000534 0.000002633 -0.000000035 42 1 0.000000730 -0.000004974 0.000003191 43 1 0.000000022 -0.000003940 -0.000001350 44 1 -0.000001724 0.000000518 0.000006684 45 1 0.000000588 -0.000001350 -0.000001847 46 1 -0.000000096 0.000003121 -0.000000995 47 1 -0.000000329 0.000000568 -0.000000542 48 1 -0.000000326 0.000005064 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006708 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002205 RMS 0.000000590 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= -2.35D-09 DEPred=-2.09D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 4.67D-04 DXMaxT set to 4.92D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00118 0.00251 0.00366 0.00612 0.00707 Eigenvalues --- 0.00842 0.00889 0.01355 0.01377 0.01577 Eigenvalues --- 0.01811 0.01855 0.01926 0.02107 0.02118 Eigenvalues --- 0.02180 0.02184 0.02191 0.02221 0.02225 Eigenvalues --- 0.02228 0.02243 0.02255 0.02260 0.02285 Eigenvalues --- 0.02300 0.02315 0.02319 0.02332 0.02392 Eigenvalues --- 0.02479 0.02532 0.02553 0.02843 0.03542 Eigenvalues --- 0.03949 0.04713 0.04946 0.05299 0.05586 Eigenvalues --- 0.05670 0.05749 0.05863 0.05982 0.06255 Eigenvalues --- 0.07661 0.08272 0.08579 0.09309 0.12836 Eigenvalues --- 0.15303 0.15489 0.15878 0.15974 0.15998 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16011 Eigenvalues --- 0.16030 0.16050 0.16082 0.16752 0.17062 Eigenvalues --- 0.18102 0.19093 0.19856 0.21982 0.22364 Eigenvalues --- 0.22804 0.22988 0.23451 0.23622 0.23947 Eigenvalues --- 0.24241 0.24632 0.24655 0.24949 0.25029 Eigenvalues --- 0.25077 0.25291 0.25869 0.26278 0.27561 Eigenvalues --- 0.28004 0.28885 0.29636 0.30221 0.31185 Eigenvalues --- 0.32070 0.32802 0.33523 0.34661 0.34939 Eigenvalues --- 0.34976 0.35025 0.35239 0.35309 0.35878 Eigenvalues --- 0.35934 0.35961 0.35979 0.36027 0.36060 Eigenvalues --- 0.36144 0.36321 0.36366 0.36510 0.36564 Eigenvalues --- 0.37640 0.41461 0.42159 0.42644 0.42920 Eigenvalues --- 0.43479 0.45273 0.46006 0.46217 0.47119 Eigenvalues --- 0.47182 0.47306 0.48061 0.48142 0.48252 Eigenvalues --- 0.48750 0.49383 0.50937 0.51293 0.52926 Eigenvalues --- 0.53451 0.53776 0.55828 0.57580 0.61310 Eigenvalues --- 0.65322 0.66296 1.28809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.95125062D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.14873 0.05495 -0.20368 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29566 0.00000 0.00000 0.00001 0.00001 3.29567 R2 3.23323 -0.00000 0.00000 -0.00001 -0.00000 3.23323 R3 2.55603 0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53145 0.00000 -0.00000 0.00000 -0.00000 2.53145 R5 2.65635 -0.00000 -0.00000 -0.00000 -0.00001 2.65634 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 0.00000 -0.00000 0.00000 -0.00000 2.73022 R9 2.53092 0.00000 0.00000 -0.00000 0.00000 2.53093 R10 2.44653 0.00000 -0.00000 0.00000 0.00000 2.44653 R11 2.59937 0.00000 -0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49525 0.00000 -0.00000 0.00000 0.00000 2.49525 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93599 0.00000 0.00000 0.00001 0.00001 2.93600 R17 2.91668 0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 0.00001 -0.00000 0.00000 2.88448 R19 2.88378 -0.00000 0.00000 -0.00000 0.00000 2.88378 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06094 -0.00000 -0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 -0.00000 0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63080 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 -0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 -0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 -0.00000 0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 -0.00000 0.00000 0.00000 2.04025 R32 2.58607 -0.00000 -0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00001 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 0.00000 2.03876 R36 2.61187 0.00000 -0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 0.00000 2.04012 R38 2.03549 -0.00000 -0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 0.00000 2.03383 R40 2.64337 0.00000 -0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 0.00000 2.64285 R42 2.03524 -0.00000 -0.00000 0.00000 -0.00000 2.03524 R43 2.61006 0.00000 -0.00000 0.00000 0.00000 2.61006 R44 2.04233 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 -0.00000 0.00000 -0.00000 2.61172 R46 2.04031 0.00000 -0.00000 0.00000 -0.00000 2.04031 R47 2.64339 -0.00000 0.00000 -0.00000 -0.00000 2.64339 R48 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64110 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 -0.00000 0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86541 0.00000 -0.00000 0.00001 0.00000 1.86542 A3 2.09283 -0.00000 0.00000 -0.00001 -0.00001 2.09282 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 -0.00000 0.00001 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 -0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 -0.00000 -0.00000 -0.00000 1.79131 A9 1.87189 -0.00000 -0.00000 -0.00001 -0.00001 1.87188 A10 1.89718 -0.00000 0.00001 -0.00001 -0.00000 1.89717 A11 1.92978 0.00000 0.00001 -0.00001 -0.00000 1.92978 A12 1.92136 0.00000 -0.00000 0.00002 0.00001 1.92137 A13 1.91147 -0.00000 -0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 -0.00001 0.00001 -0.00000 1.93124 A15 1.93817 0.00000 -0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 -0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 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0.00002 0.00003 -0.80609 D7 1.31706 0.00000 0.00001 0.00001 0.00002 1.31708 D8 3.02627 0.00000 -0.00003 0.00001 -0.00002 3.02625 D9 0.01492 0.00000 -0.00000 0.00004 0.00004 0.01496 D10 -1.01313 0.00000 -0.00001 -0.00001 -0.00002 -1.01315 D11 1.06168 -0.00000 0.00000 -0.00003 -0.00002 1.06166 D12 3.12979 -0.00000 0.00000 -0.00003 -0.00003 3.12976 D13 1.96804 -0.00000 -0.00004 -0.00004 -0.00008 1.96796 D14 -2.24033 -0.00000 -0.00003 -0.00006 -0.00009 -2.24042 D15 -0.17222 -0.00000 -0.00003 -0.00007 -0.00010 -0.17232 D16 -0.02135 -0.00000 -0.00000 -0.00005 -0.00005 -0.02139 D17 3.12589 -0.00000 0.00001 -0.00001 -0.00001 3.12589 D18 -3.01546 -0.00000 0.00003 -0.00001 0.00002 -3.01544 D19 0.13179 0.00000 0.00004 0.00002 0.00005 0.13184 D20 -0.00441 0.00000 0.00002 -0.00001 0.00001 -0.00441 D21 3.13032 0.00000 0.00001 -0.00000 0.00000 3.13032 D22 0.00041 -0.00000 0.00000 -0.00001 -0.00000 0.00040 D23 -3.13818 -0.00000 -0.00001 0.00000 -0.00001 -3.13818 D24 -0.00412 -0.00000 0.00000 -0.00002 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0.00000 0.00003 -3.11192 D61 1.07222 -0.00000 0.00003 0.00000 0.00003 1.07225 D62 -1.02268 -0.00000 0.00003 0.00000 0.00003 -1.02265 D63 1.84815 -0.00000 -0.00006 0.00001 -0.00005 1.84810 D64 -1.28610 0.00000 -0.00005 0.00000 -0.00005 -1.28614 D65 -2.27353 -0.00000 -0.00007 0.00001 -0.00006 -2.27359 D66 0.87541 -0.00000 -0.00005 -0.00000 -0.00005 0.87535 D67 -0.18322 -0.00000 -0.00007 0.00001 -0.00006 -0.18328 D68 2.96572 -0.00000 -0.00005 -0.00000 -0.00005 2.96566 D69 0.00600 0.00000 0.00000 0.00002 0.00002 0.00602 D70 3.13935 0.00000 -0.00000 0.00001 0.00000 3.13935 D71 -3.13618 0.00000 0.00000 0.00002 0.00002 -3.13616 D72 -0.00284 0.00000 -0.00000 0.00001 0.00000 -0.00283 D73 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D74 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D75 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D76 -3.13398 0.00000 -0.00000 -0.00000 -0.00000 -3.13399 D77 3.13611 -0.00000 -0.00000 -0.00001 -0.00001 3.13609 D78 -0.00246 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 -0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13991 0.00000 -0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 -0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-4.524363D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573172 2.602379 2 9 0 -3.555991 -0.942225 1.735045 3 9 0 -6.925348 -0.954841 -1.503816 4 8 0 -0.782282 0.312685 -1.216050 5 7 0 -2.180297 1.986177 0.808036 6 7 0 1.562389 -1.045272 0.237832 7 7 0 -1.971532 2.726813 -0.301278 8 7 0 -3.793137 3.458471 0.802032 9 7 0 8.655594 0.780407 -1.744276 10 6 0 -1.502350 -0.185903 -0.116581 11 6 0 -0.864618 -1.548209 0.272376 12 6 0 -1.373800 0.812788 1.053163 13 6 0 -2.968290 -0.396085 -0.486358 14 6 0 -0.773459 -2.475652 -0.936055 15 6 0 0.490714 -1.367162 0.888999 16 6 0 -3.929232 -0.766675 0.446877 17 6 0 -3.407849 -0.222502 -1.795852 18 6 0 2.654878 -0.936544 1.066523 19 6 0 -5.261007 -0.960828 0.140618 20 6 0 -4.735425 -0.407316 -2.156538 21 6 0 -3.275362 2.425775 1.441546 22 6 0 2.395064 -1.185984 2.386767 23 6 0 -5.638984 -0.773561 -1.176859 24 6 0 3.951085 -0.572955 0.484809 25 6 0 -2.963734 3.596867 -0.256552 26 6 0 5.120251 -0.544659 1.252220 27 6 0 4.025858 -0.245123 -0.872705 28 6 0 6.330430 -0.196244 0.684990 29 6 0 5.231529 0.103990 -1.451129 30 6 0 6.392611 0.130807 -0.673638 31 6 0 7.641081 0.489380 -1.264442 32 1 0 -1.520551 -1.988219 1.024404 33 1 0 -0.330055 1.111115 1.134365 34 1 0 -1.696949 0.379119 1.994444 35 1 0 -0.096402 -2.052505 -1.673606 36 1 0 -1.753589 -2.609442 -1.390753 37 1 0 -0.395692 -3.450306 -0.632525 38 1 0 -1.018406 1.250852 -1.305954 39 1 0 -2.679186 0.058459 -2.541345 40 1 0 -5.972387 -1.243594 0.900837 41 1 0 -5.069641 -0.271788 -3.174102 42 1 0 -3.644056 1.973971 2.347171 43 1 0 3.069489 -1.163982 3.225216 44 1 0 -3.084514 4.355356 -1.011562 45 1 0 5.089812 -0.802461 2.301331 46 1 0 3.122209 -0.267676 -1.463153 47 1 0 7.229043 -0.178151 1.284262 48 1 0 5.281179 0.356820 -2.500333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430286 0.000000 3 F 8.720043 4.673644 0.000000 4 O 4.523476 4.239955 6.279067 0.000000 5 N 4.942814 3.365623 6.042330 2.975222 0.000000 6 N 2.557727 5.333861 8.665055 3.074947 4.850001 7 N 5.855518 4.485416 6.288160 2.842382 1.350075 8 N 7.009332 4.504761 5.882602 4.799362 2.183790 9 N 9.330043 12.813896 15.679115 9.464211 11.197531 10 C 3.789015 2.866702 5.650185 1.405674 2.456107 11 C 2.830615 3.122516 6.343453 2.384348 3.809177 12 C 3.545649 2.882185 6.362573 2.397775 1.444772 13 C 4.969490 2.361841 4.123801 2.411107 2.823396 14 C 3.953875 4.150742 6.362465 2.802374 4.992891 15 C 1.743992 4.155982 7.803432 2.978865 4.287860 16 C 5.207855 1.352591 3.580129 3.719360 3.281372 17 C 6.196304 3.606547 3.604775 2.741568 3.628413 18 C 2.534032 6.246747 9.919057 4.311007 5.655796 19 C 6.517468 2.334443 2.339707 4.849882 4.315212 20 C 7.349438 4.101416 2.349807 4.126773 4.587612 21 C 5.786395 3.392391 5.781533 4.212293 1.339309 22 C 1.710951 5.991595 10.102482 5.032079 5.786962 23 C 7.459587 3.584201 1.339587 4.976849 4.849586 24 C 3.972344 7.619425 11.063329 5.107058 6.651877 25 C 6.974167 4.992052 6.161826 4.057736 2.083613 26 C 4.695255 8.698755 12.363673 6.455020 7.739536 27 C 4.961887 8.048027 10.992311 4.852550 6.805876 28 C 6.066070 9.969975 13.456670 7.379948 8.786954 29 C 6.276554 9.405678 12.203014 6.022021 7.973808 30 C 6.749779 10.292124 13.387899 7.197665 8.895645 31 C 8.172929 11.679933 14.639806 8.425355 10.148647 32 H 2.789927 2.396274 6.055707 3.295274 4.034588 33 H 3.242044 3.870876 7.397707 2.523183 2.072588 34 H 3.183075 2.295490 6.430663 3.338907 2.055195 35 H 4.383785 4.982006 6.918685 2.504778 5.178042 36 H 4.821768 3.974781 5.431167 3.084280 5.112384 37 H 3.909441 4.677964 7.044352 3.827538 5.900455 38 H 5.133321 4.527317 6.308422 0.971594 2.521835 39 H 6.389686 4.478579 4.486996 2.327935 3.896580 40 H 6.934959 2.574043 2.602665 5.817250 4.981966 41 H 8.297131 5.180767 2.588449 4.749423 5.413330 42 H 5.647059 2.981048 5.845931 4.862732 2.124070 43 H 2.443403 6.794613 11.059125 6.061479 6.582288 44 H 7.928057 5.985858 6.572101 4.656745 3.121146 45 H 4.425347 8.665455 12.604222 6.935200 7.928487 46 H 4.888338 7.435175 10.071109 3.955114 6.193119 47 H 6.764517 10.821459 14.447263 8.406772 9.666788 48 H 7.096626 9.885420 12.317175 6.198137 8.323085 6 7 8 9 10 6 N 0.000000 7 N 5.196909 0.000000 8 N 7.020233 2.251857 0.000000 9 N 7.587847 10.899842 12.985631 0.000000 10 C 3.202615 2.956038 4.401479 10.332810 0.000000 11 C 2.478810 4.453106 5.824397 10.006186 1.553663 12 C 3.569083 2.419770 3.593869 10.412275 1.543440 13 C 4.633891 3.283333 4.147038 11.750795 1.526399 14 C 2.979963 5.376241 6.881367 10.008106 2.538852 15 C 1.294650 4.923419 6.453346 8.843724 2.525642 16 C 5.502655 4.073915 4.242230 12.867496 2.558229 17 C 5.432870 3.604888 4.521838 12.105170 2.540122 18 C 1.375530 6.057618 7.807881 6.845225 4.386996 19 C 6.824610 4.961311 4.703436 14.151201 3.846318 20 C 6.767751 4.572073 4.958362 13.449909 3.829259 21 C 6.074613 2.197277 1.320427 12.458106 3.520254 22 C 2.308910 6.450018 7.897859 7.754124 4.738855 23 C 7.344042 5.144848 5.023272 14.389988 4.310601 24 C 2.447437 6.825232 8.736475 5.378923 5.500130 25 C 6.502281 1.320401 1.351911 12.048011 4.057658 26 C 3.733360 7.962994 9.781421 4.820108 6.772086 27 C 2.818193 6.717709 8.812379 4.821391 5.579992 28 C 4.863642 8.856611 10.763700 3.501652 7.873694 29 C 4.199522 7.751480 9.888067 3.502528 6.870966 30 C 5.054205 8.765660 10.816672 2.586376 7.920923 31 C 6.446897 9.916458 11.992796 1.159385 9.239909 32 H 3.318488 4.918571 5.905973 10.903431 2.133195 33 H 3.005847 2.714038 4.196840 9.441283 2.149743 34 H 3.967097 3.295057 3.911299 11.014273 2.193979 35 H 2.723912 5.314252 7.082760 9.199338 2.808063 36 H 4.011811 5.450695 6.766656 10.952951 2.749578 37 H 3.221148 6.383556 7.831461 10.052895 3.485286 38 H 3.783644 2.023928 4.125085 9.695345 1.926934 39 H 5.189701 3.555107 4.896850 11.385683 2.706314 40 H 7.566489 5.763337 5.183465 15.002368 4.704794 41 H 7.498225 5.181023 5.599459 13.839566 4.699083 42 H 6.377476 3.221550 2.147887 13.017140 3.914337 43 H 3.348120 7.279172 8.621747 7.725352 5.746821 44 H 7.233358 2.096517 2.143752 12.294196 4.891550 45 H 4.093861 8.312156 9.965451 5.620250 7.048619 46 H 2.435373 6.021886 8.175405 5.638782 4.817311 47 H 5.827340 9.777696 11.616627 3.482229 8.843056 48 H 4.826263 7.940689 10.142439 3.483924 7.210623 11 12 13 14 15 11 C 0.000000 12 C 2.538346 0.000000 13 C 2.515652 2.524658 0.000000 14 C 1.526029 3.889889 3.056813 0.000000 15 C 1.499975 2.873247 3.846987 2.481472 0.000000 16 C 3.167508 3.064721 1.389847 3.846037 4.482407 17 C 3.535971 3.650489 1.392163 3.571547 4.870058 18 C 3.659461 4.392105 5.858631 4.258246 2.213719 19 C 4.437411 4.369076 2.443068 4.857160 5.814420 20 C 4.710033 4.805347 2.431541 4.633009 6.124470 21 C 4.792827 2.523590 3.431327 5.994705 5.373547 22 C 3.902227 4.469667 6.135500 4.769059 2.429544 23 C 5.049252 5.067672 2.784221 5.160275 6.495640 24 C 4.918052 5.531519 6.989435 5.287761 3.573276 25 C 5.581923 3.463285 3.999563 6.491111 6.155249 26 C 6.147020 6.637393 8.274613 6.576708 4.716042 27 C 5.189026 5.829618 7.006437 5.292704 4.106070 28 C 7.332582 7.778744 9.374336 7.634705 5.959442 29 C 6.547002 7.099595 8.271510 6.555893 5.487787 30 C 7.508755 7.985241 9.377588 7.629878 6.286344 31 C 8.880343 9.313644 10.674653 8.927695 7.694920 32 H 1.090598 2.804996 2.629304 2.153866 2.109321 33 H 2.846188 1.088576 3.443644 4.165110 2.622160 34 H 2.715306 1.085589 2.893377 4.194088 3.009548 35 H 2.152049 4.156551 3.521509 1.086941 2.716862 36 H 2.163905 4.222395 2.681861 1.088717 3.431825 37 H 2.157941 4.687452 3.995984 1.088479 2.727680 38 H 3.217067 2.425621 2.680706 3.752819 3.734871 39 H 3.713633 3.897888 2.124420 3.553938 4.883433 40 H 5.155295 5.039733 3.415725 5.649867 6.464293 41 H 5.584772 5.718856 3.413955 5.321941 6.973248 42 H 4.943258 2.859522 3.755358 6.230493 5.512328 43 H 4.933973 5.326186 7.128831 5.814198 3.485581 44 H 6.436498 4.442906 4.781792 7.211750 7.010107 45 H 6.334668 6.778291 8.536355 6.903490 4.844096 46 H 4.532836 5.264346 6.169667 4.508793 3.696789 47 H 8.270932 8.662810 10.352207 8.616749 6.853836 48 H 7.006274 7.558042 8.525064 6.865021 6.116228 16 17 18 19 20 16 C 0.000000 17 C 2.365967 0.000000 18 C 6.615385 6.742381 0.000000 19 C 1.380259 2.780150 7.969888 0.000000 20 C 2.748975 1.388060 8.079900 2.420648 0.000000 21 C 3.407147 4.184695 6.827414 4.135732 4.806703 22 C 6.628402 7.217783 1.368491 7.981936 8.490690 23 C 2.357928 2.380081 8.593456 1.383359 1.382145 24 C 7.882788 7.712207 1.466540 9.226676 9.080727 25 C 4.524102 4.141771 7.339697 5.119354 4.773083 26 C 9.087959 9.062174 2.503222 10.448893 10.429422 27 C 8.080641 7.490841 2.473510 9.369360 8.856332 28 C 10.278265 10.049345 3.768725 11.629373 11.426809 29 C 9.395744 8.652414 3.749721 10.665870 10.004959 30 C 10.421202 9.870826 4.258878 11.732923 11.239295 31 C 11.763436 11.084585 5.685848 13.059141 12.440973 32 H 2.761783 3.825375 4.306043 3.978394 4.790936 33 H 4.117379 4.453934 3.620405 5.440108 5.704644 34 H 2.948032 4.201842 4.640087 4.234931 5.203986 35 H 4.565128 3.785437 4.040199 5.581784 4.945747 36 H 3.392064 2.932262 5.317083 4.167134 3.785120 37 H 4.566496 4.565647 4.302527 5.519650 5.515042 38 H 3.951676 2.849598 4.889413 4.998375 4.158033 39 H 3.342594 1.079652 6.516055 3.859750 2.143162 40 H 2.146629 3.858966 8.634317 1.078866 3.402496 41 H 3.828438 2.159526 8.837024 3.390983 1.079585 42 H 3.347175 4.695203 7.056042 4.012038 5.210087 43 H 7.540498 8.249449 2.209884 8.885560 9.510652 44 H 5.392198 4.655797 8.078568 5.858877 5.169092 45 H 9.207791 9.451640 2.733429 10.575122 10.796482 46 H 7.322569 6.538683 2.658014 8.563343 7.889403 47 H 11.205118 11.073958 4.641719 12.566696 12.451511 48 H 9.735500 8.736768 4.614403 10.947534 10.051590 21 22 23 24 25 21 C 0.000000 22 C 6.789107 0.000000 23 C 4.762196 8.798606 0.000000 24 C 7.882211 2.532676 9.735030 0.000000 25 C 2.086169 7.653726 5.206205 8.108745 0.000000 26 C 8.907616 3.020784 11.032405 1.398810 9.207575 27 C 8.111551 3.764155 9.684055 1.398538 7.999683 28 C 9.985919 4.400310 12.127104 2.417285 10.082444 29 C 9.280379 4.943582 10.909325 2.417777 8.988300 30 C 10.159260 5.203882 12.076026 2.792549 9.986427 31 C 11.412305 6.607485 13.340271 4.219538 11.096595 32 H 4.768302 4.222755 4.825189 5.677406 5.909045 33 H 3.239989 3.777757 6.089212 4.646092 3.879418 34 H 2.643083 4.398640 5.188977 5.923321 4.126213 35 H 6.313869 4.841992 5.709876 4.819747 6.491921 36 H 5.974205 5.788541 4.302616 6.341003 6.424106 37 H 6.864590 4.693783 5.912138 5.331234 7.509916 38 H 3.744736 5.588035 5.046252 5.588286 3.223250 39 H 4.671512 7.182126 3.363701 7.315516 4.221561 40 H 4.585911 8.498562 2.156133 9.954804 5.815634 41 H 5.639192 9.353119 2.136564 9.739190 5.283317 42 H 1.077135 6.816000 4.893614 8.224438 3.142611 43 H 7.504997 1.076258 9.765665 2.938767 8.437309 44 H 3.126890 8.501815 5.732227 8.719347 1.077002 45 H 9.007601 2.723243 11.278551 2.156183 9.526618 46 H 7.524683 4.024165 8.780455 2.138875 7.309534 47 H 10.823479 5.059506 13.114792 3.397059 10.978050 48 H 9.645381 5.881637 11.057998 3.397750 9.138439 26 27 28 29 30 26 C 0.000000 27 C 2.408884 0.000000 28 C 1.381186 2.782059 0.000000 29 C 2.782305 1.382063 2.420894 0.000000 30 C 2.405011 2.404677 1.398820 1.397614 0.000000 31 C 3.709098 3.709824 2.447074 2.447309 1.426991 32 H 6.799707 6.115559 8.060042 7.489739 8.366107 33 H 5.697482 4.984143 6.802439 6.215327 7.030228 34 H 6.919427 6.431231 8.153804 7.742834 8.521813 35 H 6.168267 4.571771 7.093154 5.752113 6.919109 36 H 7.648418 6.265811 8.688129 7.493879 8.624604 37 H 6.513115 5.466351 7.587192 6.705874 7.675097 38 H 6.888484 5.279227 7.750053 6.355946 7.521801 39 H 8.694026 6.916222 9.573259 7.985615 9.262346 40 H 11.120188 10.203298 12.349204 11.527162 12.540379 41 H 11.113085 9.382176 12.035776 10.451025 11.738723 42 H 9.184524 8.609271 10.342294 9.833611 10.642237 43 H 2.912369 4.307191 4.245350 5.305692 5.284001 44 H 9.821049 8.470010 10.594173 9.350074 10.381565 45 H 1.080751 3.393689 2.125839 3.862990 3.379159 46 H 3.382623 1.079685 3.861645 2.141848 3.387869 47 H 2.140645 3.862303 1.080259 3.398828 2.151382 48 H 3.862670 2.141808 3.398984 1.080378 2.150158 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347445 3.321934 0.000000 34 H 9.890971 2.564446 1.773120 0.000000 35 H 8.154583 3.051490 4.236482 4.682856 0.000000 36 H 9.893355 2.504638 4.716484 4.516002 1.771004 37 H 8.972746 2.479601 4.892113 4.822731 1.768409 38 H 8.693002 4.021728 2.539392 3.480369 3.449264 39 H 10.407886 4.271521 4.487465 4.651988 3.446725 40 H 13.893097 4.515371 6.118424 4.701973 6.466011 41 H 12.875893 5.759308 6.552785 6.205852 5.491407 42 H 11.941611 4.685929 3.632908 2.541494 6.705595 43 H 6.617407 5.156686 4.593977 5.158962 5.900067 44 H 11.403864 6.843396 4.766251 5.174154 7.101253 45 H 4.570838 6.836188 5.865026 6.895682 6.652784 46 H 4.586156 5.541067 4.535007 5.966373 3.686374 47 H 2.666695 8.938640 7.669722 8.971524 8.119380 48 H 2.667234 8.011649 6.727997 8.300470 5.950353 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930592 4.789797 0.000000 39 H 3.049309 4.601018 2.388761 0.000000 40 H 4.991511 6.190339 5.969432 4.938535 0.000000 41 H 4.431835 6.197450 4.713906 2.494738 4.285380 42 H 6.209156 6.989509 4.556563 5.338328 4.226787 43 H 6.830711 5.667180 6.563064 8.233763 9.336199 44 H 7.100954 8.264489 3.740777 4.579066 6.583716 45 H 7.983032 6.760869 7.385047 9.195108 11.159222 46 H 5.409483 4.816087 4.413086 5.909741 9.447356 47 H 9.682694 8.515730 8.761945 10.623759 13.249904 48 H 7.714781 7.085886 6.473840 7.966060 11.864739 41 42 43 44 45 41 H 0.000000 42 H 6.128636 0.000000 43 H 10.391954 7.462533 0.000000 44 H 5.479760 4.155137 9.288979 0.000000 45 H 11.553201 9.164667 2.250769 10.217531 0.000000 46 H 8.368617 8.082443 4.773567 7.752404 4.281214 47 H 13.082179 11.134886 4.694790 11.497519 2.449593 48 H 10.391756 10.284615 6.323474 9.390929 4.943332 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.475256 4.289933 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897526 0.0621763 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1189219486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0790994372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000002 -0.000004 0.000000 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2078 120. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 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 0.000001200 -0.000003331 -0.000001956 2 9 0.000001384 -0.000003690 -0.000000925 3 9 -0.000000748 -0.000000413 -0.000001224 4 8 0.000000226 0.000000515 0.000000464 5 7 -0.000002180 -0.000000939 0.000003749 6 7 0.000000345 0.000000116 -0.000001499 7 7 -0.000000105 0.000001294 0.000005044 8 7 -0.000003064 -0.000003082 0.000004792 9 7 -0.000000559 0.000005329 0.000000842 10 6 -0.000000556 -0.000001270 0.000000115 11 6 0.000000574 -0.000000793 -0.000003066 12 6 -0.000000849 -0.000003836 0.000000284 13 6 0.000000436 -0.000000809 0.000000175 14 6 0.000000689 0.000001986 -0.000002466 15 6 0.000000092 -0.000001285 -0.000001776 16 6 0.000001541 -0.000001535 -0.000001741 17 6 0.000000101 0.000001253 0.000000311 18 6 0.000001626 -0.000000148 -0.000001494 19 6 -0.000001485 -0.000002241 -0.000001947 20 6 -0.000000067 0.000001623 -0.000000331 21 6 0.000000312 -0.000001376 0.000003151 22 6 -0.000000221 -0.000002446 -0.000001963 23 6 0.000001529 -0.000000305 0.000001094 24 6 -0.000000790 0.000000686 -0.000001598 25 6 -0.000000292 -0.000001732 0.000005463 26 6 -0.000000369 -0.000000026 -0.000001202 27 6 -0.000000320 0.000001929 0.000001937 28 6 0.000000565 0.000001543 -0.000001801 29 6 0.000000592 0.000004066 -0.000000337 30 6 -0.000000435 0.000002748 0.000001014 31 6 0.000000552 0.000004514 -0.000000048 32 1 0.000000351 -0.000001729 -0.000002401 33 1 -0.000000216 -0.000001949 0.000001138 34 1 -0.000000062 -0.000002686 0.000001813 35 1 0.000000484 0.000002274 -0.000002557 36 1 0.000000417 0.000001264 -0.000003642 37 1 0.000001222 0.000000537 -0.000004573 38 1 -0.000000141 0.000002058 0.000001669 39 1 -0.000000358 0.000002438 0.000000203 40 1 0.000000663 -0.000003215 -0.000001262 41 1 0.000000066 0.000002672 0.000000215 42 1 -0.000000326 -0.000004263 0.000003269 43 1 0.000000244 -0.000003555 -0.000001588 44 1 -0.000001876 0.000000380 0.000006606 45 1 0.000000404 -0.000001513 -0.000001274 46 1 -0.000000394 0.000003079 -0.000000641 47 1 0.000000013 0.000000655 -0.000000676 48 1 -0.000000214 0.000005209 0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006606 RMS 0.000002029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002607 RMS 0.000000505 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= -3.87D-10 DEPred=-4.52D-10 R= 8.56D-01 Trust test= 8.56D-01 RLast= 2.74D-04 DXMaxT set to 4.92D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00130 0.00245 0.00319 0.00601 0.00619 Eigenvalues --- 0.00750 0.00898 0.01375 0.01390 0.01579 Eigenvalues --- 0.01815 0.01854 0.01926 0.02108 0.02118 Eigenvalues --- 0.02180 0.02187 0.02198 0.02222 0.02224 Eigenvalues --- 0.02230 0.02243 0.02255 0.02260 0.02285 Eigenvalues --- 0.02297 0.02315 0.02320 0.02332 0.02398 Eigenvalues --- 0.02479 0.02533 0.02554 0.03010 0.03812 Eigenvalues --- 0.04204 0.04905 0.05181 0.05275 0.05590 Eigenvalues --- 0.05674 0.05747 0.05972 0.06073 0.06267 Eigenvalues --- 0.07680 0.08185 0.08540 0.09241 0.12873 Eigenvalues --- 0.15010 0.15530 0.15913 0.15977 0.15998 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16012 Eigenvalues --- 0.16051 0.16061 0.16083 0.16751 0.17072 Eigenvalues --- 0.17998 0.19222 0.19844 0.21947 0.22368 Eigenvalues --- 0.22754 0.22956 0.23416 0.23899 0.24114 Eigenvalues --- 0.24359 0.24624 0.24935 0.24993 0.25081 Eigenvalues --- 0.25100 0.25512 0.25956 0.26475 0.27521 Eigenvalues --- 0.28012 0.29252 0.29601 0.30140 0.31592 Eigenvalues --- 0.32582 0.33082 0.33361 0.34669 0.34952 Eigenvalues --- 0.34976 0.35062 0.35263 0.35368 0.35894 Eigenvalues --- 0.35933 0.35959 0.35984 0.36028 0.36062 Eigenvalues --- 0.36143 0.36276 0.36363 0.36512 0.36557 Eigenvalues --- 0.38176 0.41530 0.42168 0.42910 0.43165 Eigenvalues --- 0.43614 0.45310 0.45854 0.46270 0.47075 Eigenvalues --- 0.47164 0.47379 0.48063 0.48137 0.48355 Eigenvalues --- 0.48934 0.49417 0.51121 0.52497 0.52761 Eigenvalues --- 0.53753 0.55091 0.56638 0.57891 0.61245 Eigenvalues --- 0.65271 0.66150 1.28997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.98957498D-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= 1.30169752D-03 Quartic linear search produced a step of -0.11772. Iteration 1 RMS(Cart)= 0.00005106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53145 0.00000 0.00000 0.00000 0.00000 2.53145 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73022 0.00000 0.00000 0.00000 0.00000 2.73022 R9 2.53093 -0.00000 -0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 -0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 -0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49525 -0.00000 -0.00000 -0.00000 -0.00000 2.49525 R14 2.55474 0.00000 -0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 -0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88448 -0.00000 -0.00000 -0.00000 -0.00000 2.88447 R19 2.88378 -0.00000 -0.00000 -0.00000 -0.00000 2.88378 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 -0.00000 0.00000 0.00000 2.05402 R27 2.05738 0.00000 0.00000 -0.00000 0.00000 2.05738 R28 2.05693 0.00000 -0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 -0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 -0.00000 0.00000 0.00000 2.03876 R36 2.61188 0.00000 -0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 -0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 -0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61006 0.00000 -0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64339 -0.00000 0.00000 -0.00000 -0.00000 2.64339 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 -0.00000 0.00000 0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86542 0.00000 -0.00000 0.00001 0.00000 1.86542 A3 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 -0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 -0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89718 A11 1.92978 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 0.00000 -0.00000 0.00000 0.00000 1.92137 A13 1.91147 -0.00000 -0.00000 -0.00001 -0.00001 1.91146 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 -0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 -0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 -0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 -0.00000 0.00000 0.00000 1.88460 A21 1.92883 0.00000 0.00000 0.00001 0.00001 1.92884 A22 1.90214 -0.00000 0.00000 -0.00001 -0.00000 1.90213 A23 1.88114 -0.00000 -0.00000 0.00000 -0.00000 1.88114 A24 1.88990 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A25 1.95396 0.00000 -0.00000 0.00001 0.00001 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13894 -0.00000 -0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 -0.00000 -0.00000 0.00000 0.00000 1.91553 A31 1.93011 0.00000 -0.00000 0.00000 0.00000 1.93011 A32 1.92208 0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 -0.00000 0.00000 0.00000 1.90204 A34 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 -0.00000 0.00000 0.00000 1.89533 A36 1.98668 -0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 -0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17875 A39 2.07522 -0.00000 -0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 0.00000 -0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 -0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 -0.00000 0.00000 0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99986 -0.00000 0.00000 -0.00000 -0.00000 1.99986 A46 2.07443 -0.00000 -0.00000 0.00000 0.00000 2.07443 A47 2.20889 0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 -0.00000 -0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 0.00000 -0.00000 0.00000 0.00000 2.11383 A50 2.12516 0.00000 0.00000 -0.00000 -0.00000 2.12516 A51 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 -0.00000 0.00000 0.00000 2.09321 A54 1.92648 0.00000 -0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00001 -0.00001 2.14110 A56 2.21559 -0.00000 -0.00000 0.00001 0.00000 2.21559 A57 1.92431 0.00000 -0.00000 0.00000 0.00000 1.92431 A58 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A59 2.25091 0.00000 -0.00000 0.00000 0.00000 2.25091 A60 2.06747 0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 -0.00000 -0.00000 0.00000 0.00000 2.08360 A62 2.13211 0.00000 0.00000 -0.00000 -0.00000 2.13211 A63 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 -0.00000 -0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A66 2.00433 0.00000 0.00000 0.00000 0.00000 2.00433 A67 2.12302 0.00000 -0.00000 0.00000 0.00000 2.12302 A68 2.15582 -0.00000 -0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 -0.00000 0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 -0.00000 0.00000 2.07546 A72 2.10842 0.00000 -0.00000 0.00000 0.00000 2.10843 A73 2.07280 -0.00000 -0.00000 0.00000 0.00000 2.07280 A74 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A75 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10048 A77 2.09199 -0.00000 -0.00000 0.00000 0.00000 2.09199 A78 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A79 2.10093 0.00000 -0.00000 0.00000 0.00000 2.10093 A80 2.09160 -0.00000 -0.00000 0.00000 0.00000 2.09160 A81 2.09312 -0.00000 -0.00000 0.00000 0.00000 2.09313 A82 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09412 A83 2.09593 0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00001 0.00001 0.00556 D2 -3.12945 0.00000 -0.00000 0.00001 0.00001 -3.12944 D3 -0.00501 -0.00000 -0.00000 -0.00001 -0.00001 -0.00502 D4 3.13680 0.00000 -0.00000 -0.00000 -0.00000 3.13680 D5 -2.88298 -0.00000 -0.00000 0.00002 0.00002 -2.88296 D6 -0.80609 0.00000 -0.00000 0.00002 0.00002 -0.80607 D7 1.31708 0.00000 -0.00000 0.00003 0.00003 1.31711 D8 3.02625 -0.00000 0.00000 -0.00005 -0.00004 3.02621 D9 0.01496 -0.00000 -0.00000 -0.00001 -0.00001 0.01494 D10 -1.01315 -0.00000 0.00000 -0.00004 -0.00004 -1.01319 D11 1.06166 -0.00000 0.00000 -0.00005 -0.00005 1.06161 D12 3.12976 -0.00000 0.00000 -0.00006 -0.00005 3.12970 D13 1.96796 0.00000 0.00001 -0.00009 -0.00008 1.96788 D14 -2.24042 -0.00000 0.00001 -0.00009 -0.00008 -2.24050 D15 -0.17232 -0.00000 0.00001 -0.00010 -0.00009 -0.17241 D16 -0.02139 0.00000 0.00001 0.00002 0.00002 -0.02137 D17 3.12589 0.00000 0.00000 0.00001 0.00001 3.12590 D18 -3.01544 0.00000 -0.00000 0.00006 0.00005 -3.01539 D19 0.13184 0.00000 -0.00001 0.00005 0.00004 0.13188 D20 -0.00441 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.13032 -0.00000 -0.00000 -0.00000 -0.00000 3.13032 D22 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D23 -3.13818 0.00000 0.00000 0.00000 0.00001 -3.13818 D24 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00413 D25 3.13205 0.00000 0.00000 0.00000 0.00000 3.13206 D26 0.01741 -0.00000 -0.00000 -0.00001 -0.00002 0.01739 D27 -3.13017 -0.00000 0.00000 -0.00001 -0.00001 -3.13018 D28 -0.00813 0.00000 0.00000 0.00001 0.00001 -0.00812 D29 3.13898 0.00000 0.00000 0.00001 0.00001 3.13899 D30 -0.91863 -0.00000 -0.00000 0.00001 0.00001 -0.91863 D31 1.23424 0.00000 0.00000 0.00001 0.00001 1.23424 D32 -2.99908 0.00000 0.00000 0.00001 0.00001 -2.99907 D33 -2.97987 -0.00000 -0.00000 0.00001 0.00001 -2.97986 D34 -0.82700 -0.00000 0.00000 0.00000 0.00000 -0.82699 D35 1.22287 -0.00000 -0.00000 0.00001 0.00001 1.22288 D36 1.17621 0.00000 0.00000 0.00001 0.00001 1.17622 D37 -2.95411 0.00000 0.00000 0.00001 0.00001 -2.95410 D38 -0.90424 0.00000 0.00000 0.00001 0.00001 -0.90423 D39 1.28843 0.00000 0.00000 -0.00001 -0.00000 1.28843 D40 -0.79379 0.00000 -0.00000 0.00000 0.00000 -0.79379 D41 -2.89761 0.00000 -0.00000 0.00000 0.00000 -2.89761 D42 -2.94918 0.00000 0.00000 -0.00001 -0.00001 -2.94918 D43 1.25178 0.00000 0.00000 -0.00000 -0.00000 1.25178 D44 -0.85204 0.00000 0.00000 0.00000 0.00000 -0.85203 D45 -0.83385 -0.00000 0.00000 -0.00001 -0.00001 -0.83386 D46 -2.91607 -0.00000 -0.00000 -0.00001 -0.00001 -2.91608 D47 1.26329 -0.00000 -0.00000 -0.00000 -0.00000 1.26329 D48 -3.03768 -0.00000 0.00000 -0.00002 -0.00002 -3.03770 D49 0.10453 -0.00000 0.00000 -0.00002 -0.00002 0.10451 D50 1.18646 -0.00000 -0.00000 -0.00002 -0.00002 1.18644 D51 -1.95452 0.00000 -0.00000 -0.00001 -0.00001 -1.95453 D52 -0.93472 -0.00000 0.00000 -0.00002 -0.00001 -0.93474 D53 2.20748 0.00000 0.00000 -0.00001 -0.00001 2.20747 D54 1.12727 0.00000 -0.00000 0.00003 0.00002 1.12730 D55 -0.97174 0.00000 -0.00000 0.00002 0.00002 -0.97172 D56 -3.06664 0.00000 -0.00000 0.00002 0.00002 -3.06662 D57 -1.03969 0.00000 -0.00000 0.00003 0.00002 -1.03966 D58 -3.13870 0.00000 -0.00000 0.00003 0.00002 -3.13868 D59 1.04958 0.00000 -0.00000 0.00003 0.00002 1.04960 D60 -3.11192 -0.00000 -0.00000 0.00002 0.00002 -3.11190 D61 1.07225 -0.00000 -0.00000 0.00002 0.00002 1.07227 D62 -1.02265 -0.00000 -0.00000 0.00002 0.00002 -1.02263 D63 1.84810 0.00000 0.00001 0.00001 0.00002 1.84812 D64 -1.28614 0.00000 0.00001 0.00001 0.00002 -1.28613 D65 -2.27359 -0.00000 0.00001 0.00001 0.00002 -2.27357 D66 0.87535 -0.00000 0.00001 0.00001 0.00001 0.87537 D67 -0.18328 0.00000 0.00001 0.00001 0.00002 -0.18326 D68 2.96566 0.00000 0.00001 0.00001 0.00002 2.96568 D69 0.00602 -0.00000 -0.00000 0.00001 0.00001 0.00602 D70 3.13935 0.00000 -0.00000 0.00001 0.00001 3.13935 D71 -3.13616 -0.00000 -0.00000 0.00001 0.00000 -3.13616 D72 -0.00283 -0.00000 -0.00000 0.00000 -0.00000 -0.00283 D73 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D74 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D75 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D76 -3.13399 0.00000 0.00000 0.00000 0.00000 -3.13398 D77 3.13609 0.00000 0.00000 -0.00001 -0.00000 3.13609 D78 -0.00247 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D79 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D80 -3.13593 -0.00000 -0.00000 0.00000 0.00000 -3.13593 D81 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D82 -3.14078 -0.00000 -0.00000 0.00000 0.00000 -3.14078 D83 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D84 -0.00599 -0.00000 -0.00000 0.00000 0.00000 -0.00599 D85 0.00376 -0.00000 -0.00000 0.00001 0.00001 0.00377 D86 -3.13807 -0.00000 0.00000 0.00000 0.00000 -3.13806 D87 -3.14111 0.00000 -0.00000 0.00000 0.00000 -3.14111 D88 0.00025 -0.00000 0.00000 -0.00001 -0.00000 0.00024 D89 -3.05528 0.00000 0.00000 0.00006 0.00006 -3.05522 D90 0.08616 0.00000 0.00000 0.00005 0.00006 0.08622 D91 0.08971 0.00000 0.00000 0.00006 0.00007 0.08978 D92 -3.05202 0.00000 0.00000 0.00006 0.00007 -3.05196 D93 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D95 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D98 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D99 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13887 -0.00000 0.00000 0.00000 0.00000 -3.13887 D102 0.00939 0.00000 0.00000 0.00001 0.00001 0.00940 D103 0.00287 -0.00000 -0.00000 0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 0.00001 0.00001 -3.13205 D105 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 -0.00000 -0.00001 -0.00001 3.13306 D112 -0.00510 -0.00000 -0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 0.00000 -0.00000 0.00000 0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 -0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 0.00000 -0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.268425D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573200 2.602384 2 9 0 -3.555961 -0.942222 1.735056 3 9 0 -6.925355 -0.954861 -1.503768 4 8 0 -0.782277 0.312660 -1.216060 5 7 0 -2.180264 1.986198 0.808017 6 7 0 1.562379 -1.045278 0.237838 7 7 0 -1.971454 2.726849 -0.301278 8 7 0 -3.793140 3.458455 0.801937 9 7 0 8.655573 0.780459 -1.744260 10 6 0 -1.502347 -0.185906 -0.116585 11 6 0 -0.864626 -1.548214 0.272383 12 6 0 -1.373786 0.812797 1.053150 13 6 0 -2.968289 -0.396087 -0.486352 14 6 0 -0.773468 -2.475665 -0.936042 15 6 0 0.490706 -1.367174 0.889006 16 6 0 -3.929219 -0.766680 0.446892 17 6 0 -3.407862 -0.222506 -1.795842 18 6 0 2.654871 -0.936555 1.066527 19 6 0 -5.260997 -0.960839 0.140648 20 6 0 -4.735441 -0.407324 -2.156514 21 6 0 -3.275367 2.425776 1.441477 22 6 0 2.395059 -1.185999 2.386770 23 6 0 -5.638989 -0.773574 -1.176825 24 6 0 3.951074 -0.572956 0.484815 25 6 0 -2.963680 3.596877 -0.256601 26 6 0 5.120254 -0.544732 1.252207 27 6 0 4.025831 -0.245042 -0.872679 28 6 0 6.330431 -0.196303 0.684979 29 6 0 5.231498 0.104086 -1.451103 30 6 0 6.392594 0.130833 -0.673628 31 6 0 7.641061 0.489420 -1.264431 32 1 0 -1.520566 -1.988214 1.024410 33 1 0 -0.330037 1.111112 1.134344 34 1 0 -1.696933 0.379145 1.994440 35 1 0 -0.096388 -2.052538 -1.673583 36 1 0 -1.753593 -2.609435 -1.390757 37 1 0 -0.395729 -3.450325 -0.632500 38 1 0 -1.018373 1.250834 -1.305967 39 1 0 -2.679209 0.058456 -2.541344 40 1 0 -5.972369 -1.243607 0.900874 41 1 0 -5.069665 -0.271799 -3.174075 42 1 0 -3.644091 1.973959 2.347084 43 1 0 3.069485 -1.163998 3.225219 44 1 0 -3.084438 4.355367 -1.011613 45 1 0 5.089829 -0.802605 2.301301 46 1 0 3.122172 -0.267543 -1.463114 47 1 0 7.229055 -0.178267 1.284236 48 1 0 5.281136 0.356981 -2.500292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430259 0.000000 3 F 8.720029 4.673646 0.000000 4 O 4.523488 4.239946 6.279076 0.000000 5 N 4.942838 3.365648 6.042356 2.975229 0.000000 6 N 2.557728 5.333824 8.665045 3.074936 4.849983 7 N 5.855531 4.485465 6.288251 2.842407 1.350075 8 N 7.009368 4.504767 5.882551 4.799337 2.183792 9 N 9.330041 12.813853 15.679110 9.464187 11.197469 10 C 3.789028 2.866691 5.650185 1.405673 2.456114 11 C 2.830618 3.122487 6.343439 2.384345 3.809184 12 C 3.545672 2.882182 6.362575 2.397777 1.444773 13 C 4.969495 2.361837 4.123801 2.411109 2.823412 14 C 3.953869 4.150720 6.362458 2.802364 4.992898 15 C 1.743993 4.155947 7.803418 2.978864 4.287860 16 C 5.207843 1.352591 3.580128 3.719360 3.281401 17 C 6.196314 3.606545 3.604776 2.741578 3.628423 18 C 2.534032 6.246710 9.919046 4.311001 5.655780 19 C 6.517451 2.334445 2.339707 4.849886 4.315243 20 C 7.349440 4.101416 2.349808 4.126783 4.587627 21 C 5.786433 3.392393 5.781486 4.212275 1.339310 22 C 1.710950 5.991560 10.102467 5.032080 5.786958 23 C 7.459577 3.584202 1.339587 4.976857 4.849610 24 C 3.972343 7.619386 11.063319 5.107045 6.651845 25 C 6.974188 4.992085 6.161868 4.057729 2.083612 26 C 4.695254 8.698727 12.363669 6.455024 7.739540 27 C 4.961885 8.047976 10.992297 4.852509 6.805791 28 C 6.066070 9.969944 13.456667 7.379946 8.786944 29 C 6.276552 9.405626 12.203001 6.021980 7.973719 30 C 6.749777 10.292082 13.387891 7.197643 8.895592 31 C 8.172927 11.679889 14.639799 8.425331 10.148587 32 H 2.789934 2.396236 6.055679 3.295270 4.034598 33 H 3.242069 3.870868 7.397710 2.523182 2.072585 34 H 3.183097 2.295489 6.430663 3.338911 2.055196 35 H 4.383766 4.981995 6.918708 2.504782 5.178057 36 H 4.821770 3.974775 5.431160 3.084253 5.112387 37 H 3.909431 4.677923 7.044321 3.827535 5.900461 38 H 5.133329 4.527325 6.308459 0.971594 2.521841 39 H 6.389708 4.478577 4.486996 2.327949 3.896583 40 H 6.934934 2.574048 2.602664 5.817254 4.982000 41 H 8.297135 5.180767 2.588452 4.749433 5.413340 42 H 5.647099 2.981016 5.845831 4.862704 2.124068 43 H 2.443400 6.794578 11.059109 6.061481 6.582284 44 H 7.928075 5.985898 6.572167 4.656740 3.121145 45 H 4.425347 8.665437 12.604221 6.935220 7.928529 46 H 4.888336 7.435115 10.071090 3.955046 6.192998 47 H 6.764516 10.821434 14.447262 8.406779 9.666798 48 H 7.096624 9.885362 12.317159 6.198079 8.322965 6 7 8 9 10 6 N 0.000000 7 N 5.196881 0.000000 8 N 7.020214 2.251859 0.000000 9 N 7.587848 10.899741 12.985578 0.000000 10 C 3.202605 2.956064 4.401452 10.332789 0.000000 11 C 2.478808 4.453125 5.824377 10.006186 1.553663 12 C 3.569067 2.419768 3.593869 10.412233 1.543442 13 C 4.633881 3.283391 4.146994 11.750777 1.526398 14 C 2.979963 5.376266 6.881335 10.008116 2.538852 15 C 1.294650 4.923417 6.453341 8.843725 2.525642 16 C 5.502633 4.073984 4.242210 12.867470 2.558225 17 C 5.432872 3.604953 4.521767 12.105167 2.540125 18 C 1.375531 6.057582 7.807879 6.845224 4.386990 19 C 6.824591 4.961394 4.703410 14.151181 3.846315 20 C 6.767751 4.572151 4.958287 13.449909 3.829261 21 C 6.074599 2.197278 1.320427 12.458063 3.520233 22 C 2.308911 6.449994 7.897877 7.754122 4.738855 23 C 7.344032 5.144935 5.023219 14.389980 4.310600 24 C 2.447438 6.825174 8.736458 5.378923 5.500117 25 C 6.502253 1.320401 1.351912 12.047921 4.057653 26 C 3.733359 7.962970 9.781454 4.820107 6.772089 27 C 2.818195 6.717594 8.812295 4.821392 5.579958 28 C 4.863642 8.856569 10.763718 3.501650 7.873691 29 C 4.199523 7.751355 9.887977 3.502529 6.870932 30 C 5.054205 8.765572 10.816633 2.586376 7.920903 31 C 6.446897 9.916360 11.992748 1.159386 9.239887 32 H 3.318490 4.918594 5.905954 10.903435 2.133194 33 H 3.005824 2.714014 4.196856 9.441233 2.149741 34 H 3.967083 3.295057 3.911304 11.014233 2.193985 35 H 2.723896 5.314286 7.082741 9.199331 2.808074 36 H 4.011805 5.450720 6.766605 10.952949 2.749570 37 H 3.221169 6.383580 7.831428 10.052941 3.485284 38 H 3.783616 2.023953 4.125068 9.695287 1.926936 39 H 5.189716 3.555156 4.896771 11.385689 2.706321 40 H 7.566464 5.763420 5.183456 15.002342 4.704791 41 H 7.498228 5.181097 5.599374 13.839573 4.699084 42 H 6.377463 3.221549 2.147889 13.017115 3.914300 43 H 3.348120 7.279144 8.621774 7.725349 5.746822 44 H 7.233326 2.096516 2.143751 12.294089 4.891549 45 H 4.093858 8.312171 9.965534 5.620248 7.048636 46 H 2.435378 6.021733 8.175271 5.638784 4.817259 47 H 5.827339 9.777675 11.616675 3.482226 8.843061 48 H 4.826266 7.940529 10.142305 3.483927 7.210577 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526029 3.889890 3.056813 0.000000 15 C 1.499975 2.873246 3.846982 2.481469 0.000000 16 C 3.167488 3.064724 1.389846 3.846024 4.482387 17 C 3.535973 3.650489 1.392163 3.571555 4.870062 18 C 3.659460 4.392094 5.858623 4.258245 2.213720 19 C 4.437392 4.369079 2.443068 4.857147 5.814399 20 C 4.710030 4.805347 2.431541 4.633014 6.124469 21 C 4.792812 2.523591 3.431287 5.994682 5.373546 22 C 3.902228 4.469667 6.135495 4.769055 2.429544 23 C 5.049239 5.067674 2.784221 5.160270 6.495628 24 C 4.918051 5.531497 6.989424 5.287763 3.573276 25 C 5.581919 3.463281 3.999571 6.491104 6.155242 26 C 6.147017 6.637399 8.274613 6.576694 4.716041 27 C 5.189026 5.829555 7.006410 5.292728 4.106072 28 C 7.332581 7.778740 9.374333 7.634696 5.959442 29 C 6.547001 7.099531 8.271483 6.555915 5.487789 30 C 7.508753 7.985205 9.377571 7.629884 6.286345 31 C 8.880341 9.313604 10.674635 8.927702 7.694921 32 H 1.090598 2.805001 2.629291 2.153865 2.109323 33 H 2.846186 1.088576 3.443643 4.165104 2.622157 34 H 2.715314 1.085590 2.893382 4.194097 3.009548 35 H 2.152049 4.156557 3.521529 1.086941 2.716849 36 H 2.163905 4.222393 2.681854 1.088718 3.431824 37 H 2.157940 4.687453 3.995972 1.088480 2.727686 38 H 3.217063 2.425619 2.680726 3.752814 3.734862 39 H 3.713645 3.897890 2.124422 3.553957 4.883450 40 H 5.155272 5.039737 3.415726 5.649849 6.464267 41 H 5.584771 5.718855 3.413954 5.321947 6.973249 42 H 4.943229 2.859519 3.755287 6.230452 5.512322 43 H 4.933973 5.326186 7.128826 5.814194 3.485580 44 H 6.436496 4.442902 4.781810 7.211746 7.010099 45 H 6.334665 6.778328 8.536366 6.903461 4.844094 46 H 4.532838 5.264253 6.169628 4.508838 3.696792 47 H 8.270929 8.662822 10.352210 8.616731 6.853835 48 H 7.006274 7.557956 8.525027 6.865056 6.116230 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615365 6.742385 0.000000 19 C 1.380259 2.780150 7.969869 0.000000 20 C 2.748973 1.388059 8.079901 2.420648 0.000000 21 C 3.407124 4.184637 6.827414 4.135703 4.806642 22 C 6.628382 7.217787 1.368491 7.981915 8.490689 23 C 2.357927 2.380081 8.593446 1.383359 1.382146 24 C 7.882766 7.712208 1.466539 9.226655 9.080727 25 C 4.524135 4.141769 7.339673 5.119399 4.773094 26 C 9.087946 9.062185 2.503221 10.448880 10.429429 27 C 8.080607 7.490830 2.473508 9.369332 8.856323 28 C 10.278251 10.049353 3.768726 11.629360 11.426817 29 C 9.395710 8.652401 3.749720 10.665842 10.004950 30 C 10.421177 9.870823 4.258876 11.732901 11.239294 31 C 11.763409 11.084581 5.685847 13.059119 12.440971 32 H 2.761753 3.825367 4.306047 3.978361 4.790920 33 H 4.117379 4.453935 3.620388 5.440109 5.704646 34 H 2.948036 4.201844 4.640074 4.234932 5.203987 35 H 4.565133 3.785475 4.040179 5.581794 4.945783 36 H 3.392056 2.932256 5.317079 4.167127 3.785115 37 H 4.566464 4.565646 4.302545 5.519613 5.515032 38 H 3.951697 2.849626 4.889388 4.998405 4.158066 39 H 3.342594 1.079652 6.516071 3.859750 2.143160 40 H 2.146630 3.858966 8.634292 1.078866 3.402496 41 H 3.828437 2.159525 8.837028 3.390984 1.079585 42 H 3.347107 4.695114 7.056050 4.011955 5.209985 43 H 7.540479 8.249453 2.209884 8.885538 9.510651 44 H 5.392241 4.655807 8.078538 5.858938 5.169123 45 H 9.207788 9.451658 2.733429 10.575115 10.796495 46 H 7.322526 6.538660 2.658013 8.563307 7.889387 47 H 11.205109 11.073971 4.641719 12.566687 12.451522 48 H 9.735458 8.736746 4.614401 10.947501 10.051575 21 22 23 24 25 21 C 0.000000 22 C 6.789126 0.000000 23 C 4.762148 8.798593 0.000000 24 C 7.882199 2.532674 9.735020 0.000000 25 C 2.086168 7.653719 5.206240 8.108702 0.000000 26 C 8.907648 3.020785 11.032402 1.398810 9.207574 27 C 8.111479 3.764150 9.684039 1.398537 7.999573 28 C 9.985937 4.400311 12.127101 2.417286 10.082425 29 C 9.280303 4.943579 10.909309 2.417778 8.988180 30 C 10.159228 5.203880 12.076015 2.792548 9.986353 31 C 11.412266 6.607483 13.340261 4.219538 11.096511 32 H 4.768288 4.222760 4.825163 5.677409 5.909045 33 H 3.240007 3.777755 6.089214 4.646061 3.879412 34 H 2.643089 4.398636 5.188978 5.923298 4.126213 35 H 6.313858 4.841970 5.709899 4.819730 6.491926 36 H 5.974168 5.788540 4.302610 6.340998 6.424090 37 H 6.864565 4.693790 5.912111 5.331262 7.509909 38 H 3.744725 5.588021 5.046286 5.588248 3.223245 39 H 4.671453 7.182143 3.363701 7.315530 4.221540 40 H 4.585896 8.498533 2.156132 9.954778 5.815689 41 H 5.639126 9.353121 2.136566 9.739195 5.283321 42 H 1.077135 6.816028 4.893515 8.224437 3.142610 43 H 7.505022 1.076258 9.765651 2.938766 8.437303 44 H 3.126888 8.501802 5.732282 8.719295 1.077002 45 H 9.007677 2.723248 11.278553 2.156183 9.526664 46 H 7.524568 4.024160 8.780431 2.138875 7.309379 47 H 10.823523 5.059508 13.114792 3.397059 10.978058 48 H 9.645268 5.881632 11.057977 3.397751 9.138275 26 27 28 29 30 26 C 0.000000 27 C 2.408883 0.000000 28 C 1.381187 2.782060 0.000000 29 C 2.782306 1.382063 2.420895 0.000000 30 C 2.405011 2.404676 1.398820 1.397614 0.000000 31 C 3.709097 3.709823 2.447073 2.447309 1.426991 32 H 6.799708 6.115564 8.060044 7.489744 8.366110 33 H 5.697489 4.984063 6.802432 6.215248 7.030183 34 H 6.919429 6.431175 8.153797 7.742777 8.521778 35 H 6.168232 4.571781 7.093125 5.752121 6.919097 36 H 7.648401 6.265820 8.688115 7.493887 8.624599 37 H 6.513115 5.466418 7.587203 6.705941 7.675136 38 H 6.888473 5.279146 7.750032 6.355862 7.521747 39 H 8.694049 6.916221 9.573279 7.985612 9.262354 40 H 11.120169 10.203266 12.349184 11.527130 12.540353 41 H 11.113097 9.382174 12.035788 10.451023 11.738728 42 H 9.184568 8.609213 10.342326 9.833551 10.642220 43 H 2.912374 4.307186 4.245353 5.305688 5.284000 44 H 9.821040 8.469888 10.594144 9.349938 10.381477 45 H 1.080751 3.393688 2.125839 3.862991 3.379158 46 H 3.382623 1.079685 3.861646 2.141847 3.387868 47 H 2.140646 3.862303 1.080259 3.398829 2.151382 48 H 3.862670 2.141809 3.398984 1.080378 2.150158 31 32 33 34 35 31 C 0.000000 32 H 9.762831 0.000000 33 H 8.347396 3.321937 0.000000 34 H 9.890932 2.564459 1.773118 0.000000 35 H 8.154574 3.051490 4.236476 4.682865 0.000000 36 H 9.893351 2.504646 4.716473 4.516013 1.771004 37 H 8.972788 2.479593 4.892112 4.822736 1.768409 38 H 8.692944 4.021727 2.539380 3.480370 3.449270 39 H 10.407892 4.271523 4.487469 4.651993 3.446776 40 H 13.893070 4.515335 6.118425 4.701974 6.466015 41 H 12.875898 5.759293 6.552786 6.205852 5.491447 42 H 11.941589 4.685897 3.632932 2.541498 6.705568 43 H 6.617405 5.156691 4.593977 5.158958 5.900044 44 H 11.403763 6.843398 4.766241 5.174154 7.101260 45 H 4.570838 6.836187 5.865070 6.895712 6.652735 46 H 4.586156 5.541074 4.534890 5.966294 3.686412 47 H 2.666694 8.938640 7.669735 8.971531 8.119341 48 H 2.667234 8.011655 6.727893 8.300395 5.950377 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930574 4.789796 0.000000 39 H 3.049304 4.601034 2.388786 0.000000 40 H 4.991505 6.190295 5.969461 4.938536 0.000000 41 H 4.431827 6.197444 4.713938 2.494734 4.285381 42 H 6.209100 6.989466 4.556543 5.338247 4.226717 43 H 6.830710 5.667186 6.563051 8.233779 9.336169 44 H 7.100941 8.264485 3.740775 4.579054 6.583788 45 H 7.983005 6.760841 7.385061 9.195140 11.159208 46 H 5.409508 4.816187 4.412967 5.909727 9.447318 47 H 9.682672 8.515726 8.761938 10.623784 13.249888 48 H 7.714798 7.085974 6.473731 7.966046 11.864703 41 42 43 44 45 41 H 0.000000 42 H 6.128531 0.000000 43 H 10.391956 7.462573 0.000000 44 H 5.479784 4.155137 9.288967 0.000000 45 H 11.553217 9.164756 2.250782 10.217569 0.000000 46 H 8.368608 8.082342 4.773560 7.752236 4.281214 47 H 13.082194 11.134946 4.694796 11.497517 2.449593 48 H 10.391748 10.284520 6.323469 9.390745 4.943332 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.475256 4.289934 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621767 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1202947158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0804721766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000002 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2163. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3323 1623. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2216. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3143 618. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000119 -0.000002584 -0.000002431 2 9 0.000000505 -0.000003858 -0.000000632 3 9 -0.000000491 -0.000000319 -0.000001251 4 8 -0.000000529 0.000001964 -0.000000051 5 7 -0.000001016 -0.000001133 0.000004230 6 7 0.000000413 0.000000299 -0.000000680 7 7 -0.000001486 -0.000000041 0.000003601 8 7 -0.000000493 -0.000001930 0.000005556 9 7 -0.000001176 0.000005159 0.000001022 10 6 -0.000000840 -0.000001549 0.000000948 11 6 0.000000816 -0.000000546 -0.000002547 12 6 0.000000370 -0.000002885 0.000001552 13 6 0.000000533 -0.000000207 -0.000001073 14 6 0.000000686 0.000001584 -0.000002737 15 6 0.000000988 -0.000001595 -0.000001855 16 6 0.000001147 -0.000001334 -0.000001018 17 6 0.000000379 0.000001411 0.000000644 18 6 0.000000733 0.000000200 -0.000001394 19 6 -0.000001375 -0.000002227 -0.000001802 20 6 -0.000000102 0.000001356 -0.000000215 21 6 -0.000000725 -0.000003959 0.000001972 22 6 0.000000348 -0.000003395 -0.000001590 23 6 0.000001473 -0.000000234 0.000000678 24 6 -0.000000227 0.000000609 -0.000001559 25 6 -0.000001289 -0.000001039 0.000005322 26 6 0.000000193 0.000000234 -0.000001610 27 6 -0.000000284 0.000002287 0.000000641 28 6 -0.000000512 0.000001292 -0.000001391 29 6 0.000000736 0.000003690 0.000000805 30 6 -0.000000312 0.000003041 0.000000045 31 6 0.000001026 0.000004603 -0.000000062 32 1 0.000000719 -0.000002068 -0.000002181 33 1 -0.000000074 -0.000001937 0.000001209 34 1 -0.000000204 -0.000003080 0.000001092 35 1 0.000000372 0.000002352 -0.000002505 36 1 0.000000414 0.000001191 -0.000003620 37 1 0.000001183 0.000000606 -0.000004684 38 1 -0.000000128 0.000001788 0.000001773 39 1 -0.000000047 0.000002560 0.000000261 40 1 0.000000795 -0.000003230 -0.000001205 41 1 -0.000000239 0.000002701 0.000000253 42 1 -0.000000948 -0.000004242 0.000003252 43 1 0.000000449 -0.000003452 -0.000001711 44 1 -0.000001783 0.000000514 0.000006505 45 1 0.000000312 -0.000001563 -0.000000951 46 1 -0.000000377 0.000003023 -0.000000417 47 1 0.000000169 0.000000700 -0.000000619 48 1 -0.000000218 0.000005244 0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006505 RMS 0.000001984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001114 RMS 0.000000307 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= -2.51D-10 DEPred=-2.27D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.48D-04 DXMaxT set to 4.92D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00132 0.00270 0.00289 0.00508 0.00629 Eigenvalues --- 0.00735 0.00909 0.01376 0.01385 0.01588 Eigenvalues --- 0.01819 0.01854 0.01925 0.02108 0.02118 Eigenvalues --- 0.02180 0.02187 0.02207 0.02222 0.02225 Eigenvalues --- 0.02230 0.02242 0.02255 0.02260 0.02287 Eigenvalues --- 0.02295 0.02315 0.02319 0.02331 0.02405 Eigenvalues --- 0.02476 0.02534 0.02562 0.03025 0.03973 Eigenvalues --- 0.04643 0.04927 0.05233 0.05549 0.05657 Eigenvalues --- 0.05676 0.05746 0.05998 0.06199 0.06334 Eigenvalues --- 0.07705 0.08254 0.08638 0.09289 0.12750 Eigenvalues --- 0.15202 0.15511 0.15962 0.15983 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16014 Eigenvalues --- 0.16050 0.16063 0.16164 0.16703 0.17076 Eigenvalues --- 0.18437 0.19195 0.19997 0.21941 0.22332 Eigenvalues --- 0.22855 0.23019 0.23385 0.24012 0.24195 Eigenvalues --- 0.24452 0.24632 0.24941 0.25058 0.25076 Eigenvalues --- 0.25145 0.25840 0.26001 0.26600 0.27918 Eigenvalues --- 0.28149 0.29152 0.29525 0.29991 0.31919 Eigenvalues --- 0.32635 0.33158 0.33354 0.34690 0.34954 Eigenvalues --- 0.34979 0.35042 0.35272 0.35424 0.35914 Eigenvalues --- 0.35934 0.35964 0.36027 0.36056 0.36080 Eigenvalues --- 0.36169 0.36205 0.36380 0.36515 0.36570 Eigenvalues --- 0.37691 0.41531 0.42178 0.42910 0.43211 Eigenvalues --- 0.43633 0.45296 0.45976 0.46239 0.46944 Eigenvalues --- 0.47148 0.47372 0.48022 0.48137 0.48373 Eigenvalues --- 0.49049 0.49431 0.50534 0.51427 0.52908 Eigenvalues --- 0.53739 0.54358 0.55850 0.57536 0.61391 Eigenvalues --- 0.65390 0.66545 1.29324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-7.26726191D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32212807D-03 Quartic linear search produced a step of -0.07312. Iteration 1 RMS(Cart)= 0.00002580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53145 0.00000 -0.00000 0.00000 0.00000 2.53145 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73022 0.00000 -0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 -0.00000 0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49525 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 -0.00000 0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 -0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 -0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 -0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 -0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 -0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 -0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 -0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 -0.00000 0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 -0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 -0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 -0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 -0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 -0.00000 0.00000 0.00000 2.04031 R47 2.64339 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 -0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86542 0.00000 -0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 0.00000 -0.00000 0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89718 -0.00000 -0.00000 -0.00000 -0.00000 1.89718 A11 1.92979 -0.00000 -0.00000 -0.00000 -0.00000 1.92979 A12 1.92137 -0.00000 -0.00000 0.00000 0.00000 1.92138 A13 1.91146 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 -0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 -0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 -0.00000 0.00000 0.00000 1.91428 A20 1.88460 -0.00000 -0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 -0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 -0.00000 0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A25 1.95397 0.00000 -0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 -0.00000 -0.00000 0.00000 0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 -0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 0.00000 -0.00000 0.00000 0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 -0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 -0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 -0.00000 -0.00000 -0.00000 2.11773 A38 2.17875 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 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0.00000 1.92432 A58 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A59 2.25091 0.00000 -0.00000 0.00000 0.00000 2.25091 A60 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A61 2.08360 -0.00000 -0.00000 -0.00000 -0.00000 2.08360 A62 2.13211 0.00000 0.00000 0.00000 0.00000 2.13212 A63 2.12487 0.00000 -0.00000 0.00000 0.00000 2.12487 A64 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A66 2.00433 -0.00000 -0.00000 0.00000 0.00000 2.00433 A67 2.12302 0.00000 -0.00000 0.00000 0.00000 2.12302 A68 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A70 2.09924 -0.00000 0.00000 0.00000 0.00000 2.09924 A71 2.07546 -0.00000 -0.00000 -0.00000 -0.00000 2.07546 A72 2.10843 0.00000 -0.00000 0.00000 0.00000 2.10843 A73 2.07280 -0.00000 -0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 0.00000 0.00000 -0.00000 -0.00000 2.10196 A75 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 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0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 -0.00000 -0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00157 -0.00000 -0.00000 0.00000 0.00000 -0.00157 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 0.000026 0.000004 NO Predicted change in Energy=-6.316094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573191 2.602384 2 9 0 -3.555958 -0.942247 1.735052 3 9 0 -6.925350 -0.954848 -1.503777 4 8 0 -0.782276 0.312669 -1.216050 5 7 0 -2.180266 1.986194 0.808031 6 7 0 1.562381 -1.045279 0.237838 7 7 0 -1.971439 2.726859 -0.301253 8 7 0 -3.793159 3.458434 0.801928 9 7 0 8.655575 0.780439 -1.744276 10 6 0 -1.502346 -0.185906 -0.116577 11 6 0 -0.864624 -1.548215 0.272383 12 6 0 -1.373788 0.812791 1.053162 13 6 0 -2.968286 -0.396084 -0.486349 14 6 0 -0.773470 -2.475659 -0.936046 15 6 0 0.490708 -1.367176 0.889005 16 6 0 -3.929217 -0.766689 0.446889 17 6 0 -3.407857 -0.222485 -1.795837 18 6 0 2.654872 -0.936550 1.066528 19 6 0 -5.260994 -0.960846 0.140641 20 6 0 -4.735437 -0.407297 -2.156511 21 6 0 -3.275393 2.425750 1.441465 22 6 0 2.395058 -1.185994 2.386771 23 6 0 -5.638985 -0.773563 -1.176829 24 6 0 3.951075 -0.572953 0.484814 25 6 0 -2.963677 3.596874 -0.256590 26 6 0 5.120249 -0.544689 1.252213 27 6 0 4.025837 -0.245083 -0.872689 28 6 0 6.330426 -0.196266 0.684980 29 6 0 5.231505 0.104039 -1.451117 30 6 0 6.392596 0.130824 -0.673637 31 6 0 7.641063 0.489405 -1.264444 32 1 0 -1.520562 -1.988219 1.024411 33 1 0 -0.330038 1.111105 1.134356 34 1 0 -1.696936 0.379138 1.994452 35 1 0 -0.096392 -2.052529 -1.673587 36 1 0 -1.753597 -2.609426 -1.390760 37 1 0 -0.395731 -3.450322 -0.632510 38 1 0 -1.018360 1.250847 -1.305945 39 1 0 -2.679204 0.058486 -2.541336 40 1 0 -5.972366 -1.243626 0.900863 41 1 0 -5.069660 -0.271759 -3.174071 42 1 0 -3.644133 1.973921 2.347060 43 1 0 3.069481 -1.163993 3.225222 44 1 0 -3.084426 4.355373 -1.011594 45 1 0 5.089821 -0.802525 2.301316 46 1 0 3.122182 -0.267613 -1.463129 47 1 0 7.229046 -0.178199 1.284243 48 1 0 5.281146 0.356900 -2.500313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430251 0.000000 3 F 8.720028 4.673647 0.000000 4 O 4.523478 4.239944 6.279072 0.000000 5 N 4.942824 3.365659 6.042351 2.975226 0.000000 6 N 2.557728 5.333823 8.665044 3.074936 4.849986 7 N 5.855512 4.485484 6.288264 2.842407 1.350075 8 N 7.009360 4.504773 5.882512 4.799322 2.183793 9 N 9.330045 12.813856 15.679104 9.464188 11.197481 10 C 3.789018 2.866689 5.650183 1.405673 2.456114 11 C 2.830616 3.122479 6.343440 2.384345 3.809184 12 C 3.545658 2.882186 6.362572 2.397776 1.444774 13 C 4.969488 2.361837 4.123801 2.411106 2.823410 14 C 3.953873 4.150705 6.362453 2.802366 4.992896 15 C 1.743993 4.155944 7.803419 2.978863 4.287861 16 C 5.207837 1.352592 3.580129 3.719357 3.281405 17 C 6.196309 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246708 9.919045 4.310996 5.655777 19 C 6.517448 2.334446 2.339707 4.849884 4.315246 20 C 7.349437 4.101415 2.349807 4.126778 4.587615 21 C 5.786428 3.392390 5.781444 4.212259 1.339310 22 C 1.710950 5.991556 10.102465 5.032073 5.786950 23 C 7.459574 3.584202 1.339588 4.976852 4.849604 24 C 3.972343 7.619384 11.063316 5.107041 6.651845 25 C 6.974172 4.992099 6.161859 4.057719 2.083612 26 C 4.695257 8.698722 12.363664 6.455012 7.739522 27 C 4.961884 8.047979 10.992295 4.852518 6.805816 28 C 6.066073 9.969941 13.456660 7.379936 8.786931 29 C 6.276552 9.405631 12.202997 6.021988 7.973745 30 C 6.749780 10.292084 13.387886 7.197642 8.895600 31 C 8.172930 11.679892 14.639793 8.425332 10.148598 32 H 2.789931 2.396228 6.055685 3.295271 4.034599 33 H 3.242051 3.870872 7.397706 2.523178 2.072586 34 H 3.183086 2.295497 6.430664 3.338913 2.055196 35 H 4.383770 4.981981 6.918700 2.504783 5.178054 36 H 4.821774 3.974757 5.431154 3.084255 5.112383 37 H 3.909442 4.677908 7.044318 3.827536 5.900460 38 H 5.133310 4.527331 6.308468 0.971594 2.521836 39 H 6.389703 4.478577 4.486996 2.327945 3.896569 40 H 6.934930 2.574049 2.602665 5.817251 4.982006 41 H 8.297132 5.180766 2.588451 4.749428 5.413325 42 H 5.647103 2.981000 5.845769 4.862688 2.124068 43 H 2.443399 6.794573 11.059106 6.061473 6.582275 44 H 7.928058 5.985915 6.572168 4.656732 3.121145 45 H 4.425352 8.665430 12.604217 6.935203 7.928494 46 H 4.888334 7.435123 10.071090 3.955068 6.193042 47 H 6.764520 10.821428 14.447255 8.406764 9.666775 48 H 7.096623 9.885369 12.317156 6.198095 8.323006 6 7 8 9 10 6 N 0.000000 7 N 5.196877 0.000000 8 N 7.020217 2.251860 0.000000 9 N 7.587847 10.899739 12.985600 0.000000 10 C 3.202606 2.956070 4.401441 10.332792 0.000000 11 C 2.478809 4.453128 5.824369 10.006185 1.553662 12 C 3.569071 2.419769 3.593870 10.412245 1.543442 13 C 4.633880 3.283403 4.146972 11.750776 1.526396 14 C 2.979965 5.376270 6.881318 10.008112 2.538850 15 C 1.294650 4.923414 6.453341 8.843725 2.525641 16 C 5.502632 4.074001 4.242196 12.867470 2.558223 17 C 5.432871 3.604956 4.521725 12.105161 2.540123 18 C 1.375531 6.057569 7.807881 6.845226 4.386988 19 C 6.824590 4.961412 4.703390 14.151180 3.846314 20 C 6.767750 4.572155 4.958238 13.449902 3.829258 21 C 6.074604 2.197277 1.320427 12.458089 3.520218 22 C 2.308910 6.449975 7.897878 7.754127 4.738849 23 C 7.344030 5.144947 5.023181 14.389974 4.310598 24 C 2.447437 6.825162 8.736464 5.378926 5.500116 25 C 6.502250 1.320401 1.351912 12.047927 4.057649 26 C 3.733359 7.962934 9.781442 4.820107 6.772081 27 C 2.818191 6.717611 8.812326 4.821393 5.579966 28 C 4.863642 8.856539 10.763712 3.501651 7.873685 29 C 4.199520 7.751373 9.888010 3.502530 6.870940 30 C 5.054204 8.765566 10.816648 2.586377 7.920905 31 C 6.446897 9.916357 11.992767 1.159386 9.239890 32 H 3.318489 4.918600 5.905948 10.903433 2.133194 33 H 3.005826 2.714006 4.196864 9.441245 2.149739 34 H 3.967091 3.295057 3.911308 11.014246 2.193988 35 H 2.723899 5.314287 7.082723 9.199328 2.808072 36 H 4.011808 5.450727 6.766581 10.952946 2.749568 37 H 3.221171 6.383584 7.831413 10.052935 3.485283 38 H 3.783607 2.023951 4.125055 9.695279 1.926940 39 H 5.189716 3.555153 4.896728 11.385681 2.706321 40 H 7.566463 5.763441 5.183445 15.002342 4.704789 41 H 7.498228 5.181097 5.599317 13.839563 4.699081 42 H 6.377474 3.221549 2.147888 13.017152 3.914282 43 H 3.348119 7.279123 8.621776 7.725359 5.746815 44 H 7.233322 2.096517 2.143750 12.294088 4.891548 45 H 4.093862 8.312118 9.965504 5.620248 7.048624 46 H 2.435371 6.021777 8.175320 5.638785 4.817275 47 H 5.827339 9.777632 11.616658 3.482226 8.843052 48 H 4.826261 7.940565 10.142354 3.483927 7.210590 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515646 2.524658 0.000000 14 C 1.526028 3.889889 3.056808 0.000000 15 C 1.499975 2.873247 3.846981 2.481470 0.000000 16 C 3.167485 3.064725 1.389846 3.846014 4.482386 17 C 3.535976 3.650483 1.392163 3.571558 4.870062 18 C 3.659460 4.392092 5.858620 4.258250 2.213720 19 C 4.437390 4.369079 2.443069 4.857137 5.814399 20 C 4.710033 4.805341 2.431540 4.633015 6.124470 21 C 4.792803 2.523592 3.431258 5.994663 5.373548 22 C 3.902226 4.469659 6.135490 4.769059 2.429543 23 C 5.049239 5.067670 2.784220 5.160265 6.495628 24 C 4.918050 5.531498 6.989420 5.287765 3.573275 25 C 5.581915 3.463281 3.999565 6.491096 6.155238 26 C 6.147019 6.637386 8.274605 6.576706 4.716043 27 C 5.189023 5.829576 7.006413 5.292716 4.106068 28 C 7.332581 7.778732 9.374326 7.634704 5.959443 29 C 6.546998 7.099552 8.271485 6.555903 5.487786 30 C 7.508752 7.985213 9.377569 7.629883 6.286345 31 C 8.880340 9.313615 10.674634 8.927700 7.694921 32 H 1.090598 2.805000 2.629295 2.153865 2.109321 33 H 2.846184 1.088576 3.443640 4.165102 2.622155 34 H 2.715318 1.085590 2.893384 4.194099 3.009553 35 H 2.152048 4.156556 3.521522 1.086941 2.716850 36 H 2.163906 4.222391 2.681849 1.088718 3.431825 37 H 2.157939 4.687453 3.995969 1.088480 2.727688 38 H 3.217064 2.425615 2.680733 3.752818 3.734854 39 H 3.713650 3.897884 2.124422 3.553965 4.883451 40 H 5.155268 5.039739 3.415726 5.649837 6.464266 41 H 5.584775 5.718847 3.413953 5.321952 6.973250 42 H 4.943217 2.859521 3.755249 6.230429 5.512328 43 H 4.933971 5.326177 7.128820 5.814198 3.485579 44 H 6.436495 4.442903 4.781810 7.211742 7.010095 45 H 6.334670 6.778302 8.536355 6.903483 4.844099 46 H 4.532832 5.264289 6.169636 4.508813 3.696787 47 H 8.270931 8.662806 10.352200 8.616744 6.853837 48 H 7.006269 7.557988 8.525032 6.865035 6.116226 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615363 6.742381 0.000000 19 C 1.380260 2.780152 7.969868 0.000000 20 C 2.748972 1.388059 8.079898 2.420648 0.000000 21 C 3.407100 4.184593 6.827421 4.135673 4.806591 22 C 6.628379 7.217782 1.368491 7.981913 8.490685 23 C 2.357926 2.380082 8.593443 1.383358 1.382146 24 C 7.882764 7.712203 1.466539 9.226653 9.080722 25 C 4.524139 4.141749 7.339664 5.119402 4.773073 26 C 9.087941 9.062175 2.503222 10.448876 10.429421 27 C 8.080609 7.490829 2.473507 9.369333 8.856322 28 C 10.278246 10.049343 3.768727 11.629356 11.426807 29 C 9.395712 8.652400 3.749720 10.665843 10.004947 30 C 10.421176 9.870817 4.258878 11.732900 11.239288 31 C 11.763409 11.084575 5.685849 13.059118 12.440965 32 H 2.761754 3.825375 4.306045 3.978364 4.790929 33 H 4.117378 4.453927 3.620384 5.440108 5.704637 34 H 2.948040 4.201843 4.640077 4.234936 5.203985 35 H 4.565123 3.785473 4.040184 5.581784 4.945780 36 H 3.392043 2.932261 5.317084 4.167114 3.785118 37 H 4.566455 4.565650 4.302553 5.519605 5.515036 38 H 3.951704 2.849631 4.889372 4.998415 4.158072 39 H 3.342594 1.079652 6.516068 3.859751 2.143161 40 H 2.146630 3.858967 8.634290 1.078866 3.402496 41 H 3.828436 2.159524 8.837025 3.390983 1.079585 42 H 3.347067 4.695063 7.056065 4.011905 5.209923 43 H 7.540474 8.249447 2.209884 8.885535 9.510646 44 H 5.392250 4.655795 8.078526 5.858949 5.169110 45 H 9.207780 9.451647 2.733431 10.575110 10.796486 46 H 7.322532 6.538665 2.658011 8.563311 7.889389 47 H 11.205102 11.073958 4.641720 12.566681 12.451511 48 H 9.735463 8.736747 4.614400 10.947503 10.051573 21 22 23 24 25 21 C 0.000000 22 C 6.789131 0.000000 23 C 4.762104 8.798590 0.000000 24 C 7.882210 2.532676 9.735016 0.000000 25 C 2.086166 7.653707 5.206230 8.108695 0.000000 26 C 8.907644 3.020788 11.032395 1.398810 9.207546 27 C 8.111511 3.764151 9.684037 1.398536 7.999595 28 C 9.985940 4.400315 12.127094 2.417286 10.082402 29 C 9.280338 4.943582 10.909306 2.417778 8.988204 30 C 10.159249 5.203884 12.076011 2.792550 9.986354 31 C 11.412291 6.607488 13.340256 4.219541 11.096515 32 H 4.768279 4.222756 4.825168 5.677407 5.909044 33 H 3.240019 3.777745 6.089209 4.646061 3.879412 34 H 2.643093 4.398633 5.188977 5.923302 4.126215 35 H 6.313840 4.841974 5.709891 4.819733 6.491915 36 H 5.974141 5.788544 4.302603 6.341000 6.424080 37 H 6.864550 4.693799 5.912108 5.331265 7.509902 38 H 3.744711 5.588002 5.046294 5.588233 3.223236 39 H 4.671411 7.182138 3.363701 7.315524 4.221514 40 H 4.585874 8.498531 2.156132 9.954776 5.815699 41 H 5.639071 9.353117 2.136566 9.739189 5.283293 42 H 1.077135 6.816044 4.893454 8.224457 3.142608 43 H 7.505029 1.076257 9.765647 2.938769 8.437290 44 H 3.126886 8.501787 5.732282 8.719284 1.077002 45 H 9.007658 2.723252 11.278546 2.156183 9.526617 46 H 7.524615 4.024160 8.780432 2.138874 7.309424 47 H 10.823516 5.059512 13.114783 3.397059 10.978021 48 H 9.645316 5.881634 11.057975 3.397750 9.138318 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382063 2.420893 0.000000 30 C 2.405011 2.404677 1.398819 1.397614 0.000000 31 C 3.709098 3.709825 2.447073 2.447309 1.426991 32 H 6.799709 6.115558 8.060044 7.489738 8.366108 33 H 5.697471 4.984087 6.802422 6.215273 7.030192 34 H 6.919422 6.431196 8.153794 7.742798 8.521789 35 H 6.168244 4.571769 7.093133 5.752109 6.919096 36 H 7.648412 6.265810 8.688123 7.493877 8.624598 37 H 6.513135 5.466399 7.587217 6.705922 7.675134 38 H 6.888443 5.279151 7.750005 6.355867 7.521736 39 H 8.694038 6.916221 9.573267 7.985610 9.262347 40 H 11.120165 10.203266 12.349181 11.527130 12.540352 41 H 11.113088 9.382171 12.035777 10.451019 11.738720 42 H 9.184578 8.609251 10.342342 9.833593 10.642252 43 H 2.912379 4.307190 4.245360 5.305694 5.284008 44 H 9.821004 8.469907 10.594113 9.349959 10.381472 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140646 3.862301 1.080259 3.398826 2.151380 48 H 3.862668 2.141809 3.398982 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347407 3.321933 0.000000 34 H 9.890945 2.564462 1.773119 0.000000 35 H 8.154571 3.051489 4.236474 4.682868 0.000000 36 H 9.893349 2.504647 4.716470 4.516014 1.771004 37 H 8.972784 2.479592 4.892111 4.822740 1.768409 38 H 8.692935 4.021729 2.539367 3.480368 3.449272 39 H 10.407884 4.271533 4.487460 4.651992 3.446780 40 H 13.893070 4.515334 6.118426 4.701978 6.466002 41 H 12.875889 5.759304 6.552776 6.205849 5.491447 42 H 11.941624 4.685883 3.632950 2.541503 6.705547 43 H 6.617415 5.156686 4.593966 5.158952 5.900048 44 H 11.403760 6.843401 4.766239 5.174155 7.101252 45 H 4.570838 6.836192 5.865036 6.895692 6.652756 46 H 4.586157 5.541066 4.534933 5.966327 3.686385 47 H 2.666694 8.938642 7.669715 8.971521 8.119354 48 H 2.667234 8.011647 6.727930 8.300425 5.950356 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930582 4.789798 0.000000 39 H 3.049316 4.601043 2.388790 0.000000 40 H 4.991488 6.190282 5.969470 4.938537 0.000000 41 H 4.431835 6.197451 4.713943 2.494734 4.285381 42 H 6.209065 6.989446 4.556530 5.338200 4.226673 43 H 6.830714 5.667194 6.563030 8.233773 9.336166 44 H 7.100936 8.264481 3.740769 4.579033 6.583804 45 H 7.983025 6.760877 7.385021 9.195127 11.159203 46 H 5.409487 4.816148 4.412993 5.909733 9.447320 47 H 9.682685 8.515748 8.761903 10.623770 13.249883 48 H 7.714779 7.085941 6.473749 7.966047 11.864705 41 42 43 44 45 41 H 0.000000 42 H 6.128465 0.000000 43 H 10.391951 7.462592 0.000000 44 H 5.479763 4.155134 9.288949 0.000000 45 H 11.553208 9.164753 2.250785 10.217514 0.000000 46 H 8.368609 8.082390 4.773564 7.752281 4.281213 47 H 13.082182 11.134955 4.694802 11.497471 2.449593 48 H 10.391744 10.284571 6.323474 9.390787 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897530 0.0621767 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1215414741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0817188906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3458 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1294 810. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000311 -0.000003202 -0.000002282 2 9 0.000000438 -0.000003708 -0.000000668 3 9 0.000000095 -0.000000229 -0.000000983 4 8 0.000000107 0.000001607 0.000000095 5 7 -0.000000957 -0.000001910 0.000003728 6 7 0.000000110 0.000000133 -0.000000896 7 7 -0.000001393 0.000000143 0.000003176 8 7 -0.000000468 -0.000002950 0.000004893 9 7 -0.000000973 0.000005211 0.000000905 10 6 -0.000000392 -0.000000766 0.000000417 11 6 0.000000800 -0.000000669 -0.000002239 12 6 0.000000191 -0.000002303 0.000001688 13 6 0.000000240 -0.000000296 -0.000000399 14 6 0.000000669 0.000001123 -0.000003071 15 6 0.000000936 -0.000000884 -0.000002015 16 6 0.000000400 -0.000001879 -0.000000823 17 6 -0.000000265 0.000001406 -0.000000326 18 6 0.000000355 -0.000000470 -0.000001205 19 6 -0.000000470 -0.000002015 -0.000001325 20 6 0.000000059 0.000001244 -0.000000072 21 6 -0.000000769 -0.000003246 0.000003752 22 6 0.000000536 -0.000002771 -0.000001507 23 6 0.000000612 -0.000000225 -0.000000208 24 6 0.000000209 0.000000580 -0.000001107 25 6 -0.000001177 -0.000000176 0.000005444 26 6 0.000000482 0.000000122 -0.000001158 27 6 -0.000000062 0.000002630 -0.000000609 28 6 -0.000000498 0.000001026 -0.000000392 29 6 -0.000000071 0.000003659 0.000000536 30 6 -0.000000327 0.000003155 -0.000000377 31 6 0.000000725 0.000004536 0.000000130 32 1 0.000000512 -0.000002029 -0.000002280 33 1 -0.000000265 -0.000001617 0.000001482 34 1 -0.000000214 -0.000003261 0.000000813 35 1 0.000000479 0.000002363 -0.000002692 36 1 0.000000684 0.000001249 -0.000003417 37 1 0.000001139 0.000000725 -0.000004731 38 1 -0.000000445 0.000001548 0.000002035 39 1 -0.000000097 0.000002598 0.000000466 40 1 0.000000661 -0.000003242 -0.000001156 41 1 -0.000000277 0.000002691 0.000000159 42 1 -0.000000820 -0.000004393 0.000003182 43 1 0.000000615 -0.000003383 -0.000001667 44 1 -0.000001605 0.000000388 0.000006349 45 1 0.000000331 -0.000001552 -0.000001084 46 1 -0.000000077 0.000003092 -0.000000347 47 1 0.000000221 0.000000646 -0.000000488 48 1 -0.000000295 0.000005301 0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006349 RMS 0.000001935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001015 RMS 0.000000157 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 21 DE= -4.59D-11 DEPred=-6.32D-11 R= 7.27D-01 Trust test= 7.27D-01 RLast= 1.15D-04 DXMaxT set to 4.92D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00125 0.00254 0.00344 0.00495 0.00628 Eigenvalues --- 0.00741 0.00918 0.01370 0.01388 0.01588 Eigenvalues --- 0.01817 0.01858 0.01921 0.02107 0.02118 Eigenvalues --- 0.02180 0.02187 0.02197 0.02223 0.02226 Eigenvalues --- 0.02232 0.02242 0.02256 0.02260 0.02286 Eigenvalues --- 0.02298 0.02315 0.02318 0.02331 0.02408 Eigenvalues --- 0.02491 0.02535 0.02572 0.03026 0.03968 Eigenvalues --- 0.04662 0.04925 0.05239 0.05542 0.05673 Eigenvalues --- 0.05705 0.05751 0.05971 0.06283 0.06433 Eigenvalues --- 0.07715 0.08305 0.08652 0.09310 0.12590 Eigenvalues --- 0.15220 0.15487 0.15972 0.15991 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16013 0.16014 Eigenvalues --- 0.16027 0.16056 0.16179 0.16572 0.17106 Eigenvalues --- 0.18376 0.19168 0.20176 0.21942 0.22274 Eigenvalues --- 0.22887 0.23008 0.23283 0.24011 0.24044 Eigenvalues --- 0.24466 0.24654 0.24807 0.24975 0.25088 Eigenvalues --- 0.25205 0.25446 0.25910 0.26626 0.27717 Eigenvalues --- 0.28149 0.29139 0.29540 0.29869 0.32014 Eigenvalues --- 0.32644 0.33214 0.33825 0.34677 0.34956 Eigenvalues --- 0.34981 0.35029 0.35278 0.35412 0.35893 Eigenvalues --- 0.35934 0.35964 0.36015 0.36040 0.36066 Eigenvalues --- 0.36146 0.36268 0.36387 0.36552 0.36589 Eigenvalues --- 0.37485 0.41492 0.42188 0.42916 0.43314 Eigenvalues --- 0.43932 0.45265 0.46153 0.46345 0.46665 Eigenvalues --- 0.47161 0.47336 0.47974 0.48123 0.48347 Eigenvalues --- 0.48768 0.49482 0.49772 0.51319 0.53168 Eigenvalues --- 0.53662 0.53990 0.56010 0.57502 0.61687 Eigenvalues --- 0.65445 0.66656 1.29180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.99375007D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46580 0.53420 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53145 0.00000 -0.00000 0.00000 0.00000 2.53145 R5 2.65634 0.00000 -0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 -0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 -0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 0.00000 0.00000 -0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 -0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 -0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 -0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 -0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 -0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 -0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 -0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -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 0.000113 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.462273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742501 -1.573200 2.602387 2 9 0 -3.555958 -0.942236 1.735054 3 9 0 -6.925351 -0.954847 -1.503775 4 8 0 -0.782274 0.312658 -1.216054 5 7 0 -2.180259 1.986195 0.808021 6 7 0 1.562379 -1.045281 0.237842 7 7 0 -1.971435 2.726852 -0.301268 8 7 0 -3.793142 3.458445 0.801921 9 7 0 8.655564 0.780463 -1.744276 10 6 0 -1.502345 -0.185911 -0.116579 11 6 0 -0.864626 -1.548220 0.272386 12 6 0 -1.373784 0.812790 1.053156 13 6 0 -2.968285 -0.396087 -0.486350 14 6 0 -0.773475 -2.475668 -0.936039 15 6 0 0.490706 -1.367181 0.889008 16 6 0 -3.929217 -0.766684 0.446891 17 6 0 -3.407855 -0.222496 -1.795839 18 6 0 2.654870 -0.936554 1.066532 19 6 0 -5.260995 -0.960839 0.140644 20 6 0 -4.735436 -0.407307 -2.156512 21 6 0 -3.275379 2.425761 1.441460 22 6 0 2.395057 -1.186004 2.386774 23 6 0 -5.638985 -0.773564 -1.176827 24 6 0 3.951071 -0.572954 0.484818 25 6 0 -2.963665 3.596876 -0.256602 26 6 0 5.120252 -0.544713 1.252209 27 6 0 4.025826 -0.245053 -0.872678 28 6 0 6.330426 -0.196285 0.684975 29 6 0 5.231492 0.104075 -1.451106 30 6 0 6.392588 0.130836 -0.673635 31 6 0 7.641054 0.489423 -1.264442 32 1 0 -1.520564 -1.988220 1.024416 33 1 0 -0.330032 1.111102 1.134346 34 1 0 -1.696932 0.379143 1.994449 35 1 0 -0.096404 -2.052536 -1.673586 36 1 0 -1.753604 -2.609442 -1.390747 37 1 0 -0.395728 -3.450328 -0.632503 38 1 0 -1.018355 1.250836 -1.305952 39 1 0 -2.679201 0.058468 -2.541339 40 1 0 -5.972367 -1.243613 0.900869 41 1 0 -5.069660 -0.271774 -3.174072 42 1 0 -3.644118 1.973939 2.347059 43 1 0 3.069480 -1.164004 3.225225 44 1 0 -3.084414 4.355372 -1.011609 45 1 0 5.089829 -0.802574 2.301306 46 1 0 3.122166 -0.267565 -1.463113 47 1 0 7.229051 -0.178237 1.284232 48 1 0 5.281128 0.356959 -2.500297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430252 0.000000 3 F 8.720027 4.673647 0.000000 4 O 4.523482 4.239944 6.279072 0.000000 5 N 4.942830 3.365657 6.042352 2.975226 0.000000 6 N 2.557727 5.333820 8.665043 3.074933 4.849979 7 N 5.855520 4.485480 6.288260 2.842406 1.350076 8 N 7.009365 4.504774 5.882526 4.799325 2.183792 9 N 9.330046 12.813848 15.679095 9.464176 11.197458 10 C 3.789021 2.866688 5.650183 1.405674 2.456114 11 C 2.830616 3.122481 6.343440 2.384345 3.809184 12 C 3.545663 2.882185 6.362573 2.397776 1.444774 13 C 4.969490 2.361837 4.123801 2.411106 2.823411 14 C 3.953870 4.150707 6.362452 2.802365 4.992896 15 C 1.743992 4.155944 7.803418 2.978863 4.287860 16 C 5.207838 1.352592 3.580129 3.719357 3.281403 17 C 6.196309 3.606545 3.604776 2.741573 3.628415 18 C 2.534032 6.246706 9.919044 4.310996 5.655773 19 C 6.517448 2.334446 2.339707 4.849884 4.315245 20 C 7.349436 4.101414 2.349807 4.126778 4.587617 21 C 5.786432 3.392392 5.781454 4.212262 1.339309 22 C 1.710950 5.991556 10.102465 5.032076 5.786953 23 C 7.459573 3.584201 1.339588 4.976852 4.849605 24 C 3.972343 7.619380 11.063313 5.107037 6.651835 25 C 6.974179 4.992098 6.161865 4.057722 2.083613 26 C 4.695260 8.698723 12.363664 6.455014 7.739526 27 C 4.961882 8.047968 10.992287 4.852502 6.805786 28 C 6.066075 9.969940 13.456659 7.379935 8.786929 29 C 6.276551 9.405619 12.202988 6.021971 7.973713 30 C 6.749781 10.292077 13.387881 7.197633 8.895582 31 C 8.172932 11.679885 14.639786 8.425321 10.148577 32 H 2.789928 2.396230 6.055686 3.295272 4.034600 33 H 3.242059 3.870871 7.397706 2.523175 2.072587 34 H 3.183091 2.295497 6.430666 3.338914 2.055196 35 H 4.383773 4.981979 6.918690 2.504775 5.178047 36 H 4.821769 3.974757 5.431153 3.084262 5.112387 37 H 3.909436 4.677917 7.044325 3.827533 5.900461 38 H 5.133314 4.527330 6.308468 0.971594 2.521836 39 H 6.389703 4.478577 4.486996 2.327945 3.896575 40 H 6.934929 2.574048 2.602667 5.817251 4.982003 41 H 8.297132 5.180765 2.588449 4.749429 5.413328 42 H 5.647107 2.981006 5.845784 4.862692 2.124069 43 H 2.443399 6.794573 11.059106 6.061476 6.582278 44 H 7.928065 5.985914 6.572172 4.656735 3.121146 45 H 4.425356 8.665436 12.604220 6.935211 7.928513 46 H 4.888330 7.435106 10.071078 3.955041 6.192996 47 H 6.764523 10.821430 14.447255 8.406767 9.666781 48 H 7.096621 9.885353 12.317143 6.198071 8.322961 6 7 8 9 10 6 N 0.000000 7 N 5.196872 0.000000 8 N 7.020210 2.251859 0.000000 9 N 7.587846 10.899716 12.985568 0.000000 10 C 3.202603 2.956070 4.401446 10.332782 0.000000 11 C 2.478809 4.453128 5.824372 10.006183 1.553662 12 C 3.569064 2.419770 3.593871 10.412227 1.543442 13 C 4.633878 3.283401 4.146981 11.750766 1.526396 14 C 2.979970 5.376268 6.881322 10.008117 2.538849 15 C 1.294650 4.923414 6.453341 8.843724 2.525640 16 C 5.502631 4.073996 4.242202 12.867462 2.558222 17 C 5.432869 3.604955 4.521740 12.105150 2.540123 18 C 1.375530 6.057567 7.807874 6.845226 4.386987 19 C 6.824589 4.961408 4.703399 14.151172 3.846314 20 C 6.767748 4.572153 4.958254 13.449892 3.829258 21 C 6.074597 2.197277 1.320427 12.458062 3.520222 22 C 2.308910 6.449982 7.897878 7.754129 4.738851 23 C 7.344029 5.144943 5.023194 14.389966 4.310597 24 C 2.447435 6.825154 8.736451 5.378926 5.500112 25 C 6.502244 1.320401 1.351911 12.047898 4.057653 26 C 3.733358 7.962942 9.781443 4.820108 6.772083 27 C 2.818190 6.717580 8.812290 4.821393 5.579952 28 C 4.863640 8.856540 10.763706 3.501652 7.873684 29 C 4.199519 7.751338 9.887970 3.502530 6.870926 30 C 5.054203 8.765549 10.816624 2.586377 7.920898 31 C 6.446896 9.916337 11.992739 1.159385 9.239882 32 H 3.318489 4.918600 5.905952 10.903432 2.133194 33 H 3.005816 2.714008 4.196863 9.441225 2.149738 34 H 3.967085 3.295058 3.911307 11.014231 2.193989 35 H 2.723909 5.314278 7.082720 9.199338 2.808065 36 H 4.011814 5.450730 6.766592 10.952954 2.749571 37 H 3.221170 6.383582 7.831420 10.052936 3.485283 38 H 3.783603 2.023950 4.125058 9.695261 1.926940 39 H 5.189713 3.555156 4.896744 11.385670 2.706321 40 H 7.566461 5.763435 5.183451 15.002334 4.704788 41 H 7.498227 5.181096 5.599335 13.839555 4.699082 42 H 6.377468 3.221550 2.147887 13.017126 3.914288 43 H 3.348119 7.279130 8.621776 7.725362 5.746817 44 H 7.233317 2.096517 2.143750 12.294058 4.891552 45 H 4.093860 8.312141 9.965521 5.620250 7.048631 46 H 2.435370 6.021727 8.175269 5.638785 4.817253 47 H 5.827337 9.777642 11.616661 3.482227 8.843054 48 H 4.826259 7.940515 10.142299 3.483926 7.210570 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524658 0.000000 14 C 1.526028 3.889888 3.056807 0.000000 15 C 1.499975 2.873246 3.846980 2.481471 0.000000 16 C 3.167486 3.064724 1.389846 3.846015 4.482386 17 C 3.535974 3.650485 1.392162 3.571554 4.870061 18 C 3.659461 4.392088 5.858619 4.258252 2.213720 19 C 4.437391 4.369080 2.443069 4.857138 5.814399 20 C 4.710031 4.805342 2.431540 4.633012 6.124468 21 C 4.792806 2.523592 3.431266 5.994667 5.373547 22 C 3.902226 4.469661 6.135491 4.769058 2.429543 23 C 5.049239 5.067670 2.784220 5.160264 6.495627 24 C 4.918049 5.531489 6.989416 5.287768 3.573275 25 C 5.581918 3.463282 3.999571 6.491099 6.155239 26 C 6.147018 6.637389 8.274606 6.576703 4.716042 27 C 5.189021 5.829550 7.006401 5.292726 4.106067 28 C 7.332580 7.778730 9.374324 7.634703 5.959442 29 C 6.546996 7.099526 8.271473 6.555913 5.487785 30 C 7.508751 7.985199 9.377562 7.629888 6.286344 31 C 8.880339 9.313599 10.674626 8.927705 7.694920 32 H 1.090598 2.805000 2.629296 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165099 2.622153 34 H 2.715320 1.085590 2.893386 4.194100 3.009552 35 H 2.152047 4.156551 3.521513 1.086941 2.716855 36 H 2.163906 4.222393 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995972 1.088480 2.727685 38 H 3.217064 2.425614 2.680733 3.752817 3.734854 39 H 3.713648 3.897886 2.124422 3.553959 4.883449 40 H 5.155269 5.039737 3.415726 5.649838 6.464265 41 H 5.584773 5.718849 3.413953 5.321949 6.973249 42 H 4.943222 2.859522 3.755260 6.230435 5.512328 43 H 4.933971 5.326180 7.128821 5.814197 3.485579 44 H 6.436498 4.442904 4.781815 7.211745 7.010096 45 H 6.334669 6.778316 8.536361 6.903476 4.844099 46 H 4.532830 5.264251 6.169618 4.508830 3.696784 47 H 8.270930 8.662811 10.352201 8.616740 6.853836 48 H 7.006266 7.557953 8.525014 6.865049 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615361 6.742380 0.000000 19 C 1.380260 2.780152 7.969867 0.000000 20 C 2.748972 1.388059 8.079897 2.420648 0.000000 21 C 3.407107 4.184605 6.827414 4.135681 4.806604 22 C 6.628379 7.217783 1.368491 7.981913 8.490685 23 C 2.357926 2.380082 8.593442 1.383357 1.382146 24 C 7.882760 7.712199 1.466539 9.226651 9.080719 25 C 4.524141 4.141758 7.339660 5.119405 4.773082 26 C 9.087942 9.062176 2.503222 10.448877 10.429421 27 C 8.080598 7.490818 2.473506 9.369324 8.856312 28 C 10.278245 10.049341 3.768727 11.629355 11.426805 29 C 9.395701 8.652388 3.749720 10.665834 10.004937 30 C 10.421170 9.870810 4.258878 11.732895 11.239281 31 C 11.763402 11.084566 5.685850 13.059112 12.440957 32 H 2.761755 3.825374 4.306045 3.978365 4.790927 33 H 4.117378 4.453926 3.620378 5.440108 5.704637 34 H 2.948042 4.201846 4.640072 4.234937 5.203987 35 H 4.565117 3.785459 4.040194 5.581777 4.945767 36 H 3.392044 2.932262 5.317087 4.167115 3.785117 37 H 4.566462 4.565650 4.302549 5.519613 5.515037 38 H 3.951704 2.849633 4.889370 4.998415 4.158074 39 H 3.342594 1.079652 6.516066 3.859752 2.143161 40 H 2.146630 3.858968 8.634289 1.078866 3.402496 41 H 3.828435 2.159525 8.837025 3.390983 1.079585 42 H 3.347078 4.695077 7.056059 4.011917 5.209938 43 H 7.540475 8.249448 2.209884 8.885535 9.510646 44 H 5.392251 4.655804 8.078523 5.858951 5.169119 45 H 9.207786 9.451652 2.733431 10.575116 10.796490 46 H 7.322516 6.538648 2.658010 8.563298 7.889375 47 H 11.205103 11.073959 4.641720 12.566683 12.451511 48 H 9.735447 8.736730 4.614400 10.947490 10.051559 21 22 23 24 25 21 C 0.000000 22 C 6.789131 0.000000 23 C 4.762115 8.798590 0.000000 24 C 7.882197 2.532676 9.735013 0.000000 25 C 2.086166 7.653710 5.206236 8.108685 0.000000 26 C 8.907645 3.020791 11.032395 1.398810 9.207550 27 C 8.111478 3.764150 9.684028 1.398536 7.999560 28 C 9.985934 4.400318 12.127092 2.417286 10.082399 29 C 9.280303 4.943582 10.909296 2.417778 8.988165 30 C 10.159227 5.203886 12.076005 2.792551 9.986332 31 C 11.412266 6.607490 13.340249 4.219541 11.096489 32 H 4.768283 4.222755 4.825168 5.677406 5.909048 33 H 3.240017 3.777748 6.089208 4.646050 3.879411 34 H 2.643092 4.398633 5.188979 5.923294 4.126215 35 H 6.313837 4.841981 5.709881 4.819743 6.491910 36 H 5.974150 5.788543 4.302603 6.341005 6.424090 37 H 6.864556 4.693792 5.912114 5.331262 7.509906 38 H 3.744713 5.588005 5.046294 5.588226 3.223239 39 H 4.671424 7.182138 3.363702 7.315520 4.221526 40 H 4.585879 8.498530 2.156133 9.954773 5.815699 41 H 5.639085 9.353118 2.136565 9.739187 5.283304 42 H 1.077135 6.816043 4.893468 8.224445 3.142609 43 H 7.505029 1.076257 9.765647 2.938771 8.437295 44 H 3.126886 8.501792 5.732287 8.719274 1.077002 45 H 9.007673 2.723255 11.278550 2.156183 9.526638 46 H 7.524568 4.024158 8.780419 2.138873 7.309372 47 H 10.823519 5.059515 13.114784 3.397059 10.978028 48 H 9.645268 5.881634 11.057961 3.397750 9.138262 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115557 8.060043 7.489738 8.366107 33 H 5.697474 4.984055 6.802419 6.215241 7.030174 34 H 6.919423 6.431174 8.153791 7.742775 8.521776 35 H 6.168249 4.571786 7.093139 5.752125 6.919107 36 H 7.648412 6.265824 8.688124 7.493890 8.624606 37 H 6.513123 5.466408 7.587206 6.705930 7.675133 38 H 6.888445 5.279127 7.750003 6.355842 7.521723 39 H 8.694038 6.916209 9.573264 7.985597 9.262339 40 H 11.120166 10.203257 12.349179 11.527120 12.540346 41 H 11.113089 9.382163 12.035776 10.451009 11.738714 42 H 9.184578 8.609220 10.342336 9.833560 10.642231 43 H 2.912384 4.307189 4.245364 5.305695 5.284010 44 H 9.821011 8.469872 10.594112 9.349919 10.381450 45 H 1.080751 3.393686 2.125839 3.862989 3.379158 46 H 3.382621 1.079686 3.861644 2.141849 3.387869 47 H 2.140646 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347388 3.321933 0.000000 34 H 9.890931 2.564464 1.773120 0.000000 35 H 8.154582 3.051489 4.236469 4.682866 0.000000 36 H 9.893357 2.504643 4.716471 4.516017 1.771004 37 H 8.972784 2.479596 4.892107 4.822743 1.768409 38 H 8.692919 4.021730 2.539364 3.480368 3.449263 39 H 10.407875 4.271531 4.487460 4.651995 3.446763 40 H 13.893064 4.515335 6.118425 4.701978 6.465997 41 H 12.875882 5.759302 6.552776 6.205851 5.491433 42 H 11.941601 4.685890 3.632949 2.541504 6.705547 43 H 6.617418 5.156685 4.593971 5.158953 5.900056 44 H 11.403734 6.843404 4.766239 5.174156 7.101247 45 H 4.570839 6.836190 5.865053 6.895704 6.652757 46 H 4.586158 5.541065 4.534886 5.966294 3.686409 47 H 2.666694 8.938641 7.669720 8.971524 8.119357 48 H 2.667234 8.011646 6.727888 8.300395 5.950375 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930589 4.789796 0.000000 39 H 3.049317 4.601038 2.388794 0.000000 40 H 4.991488 6.190292 5.969470 4.938537 0.000000 41 H 4.431835 6.197451 4.713946 2.494735 4.285381 42 H 6.209075 6.989456 4.556533 5.338214 4.226683 43 H 6.830712 5.667187 6.563034 8.233774 9.336164 44 H 7.100947 8.264485 3.740773 4.579046 6.583804 45 H 7.983020 6.760856 7.385033 9.195131 11.159208 46 H 5.409507 4.816168 4.412954 5.909715 9.447307 47 H 9.682683 8.515733 8.761906 10.623769 13.249884 48 H 7.714797 7.085957 6.473713 7.966029 11.864691 41 42 43 44 45 41 H 0.000000 42 H 6.128481 0.000000 43 H 10.391952 7.462591 0.000000 44 H 5.479775 4.155134 9.288955 0.000000 45 H 11.553212 9.164766 2.250793 10.217537 0.000000 46 H 8.368597 8.082348 4.773561 7.752228 4.281212 47 H 13.082182 11.134956 4.694808 11.497481 2.449593 48 H 10.391731 10.284527 6.323474 9.390729 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621768 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1217307193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0819081437 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1124. 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 254. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3112 588. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000471 -0.000003390 -0.000002132 2 9 0.000000375 -0.000003633 -0.000000916 3 9 0.000000058 -0.000000242 -0.000000917 4 8 -0.000000026 0.000001565 0.000000304 5 7 -0.000000870 -0.000001933 0.000003276 6 7 0.000000114 0.000000119 -0.000001107 7 7 -0.000000980 0.000000001 0.000003988 8 7 -0.000000952 -0.000002549 0.000005158 9 7 -0.000000580 0.000005278 0.000000777 10 6 -0.000000425 -0.000000491 0.000000287 11 6 0.000000613 -0.000000642 -0.000001942 12 6 -0.000000108 -0.000001947 0.000001514 13 6 -0.000000034 -0.000000374 -0.000000260 14 6 0.000000682 0.000000973 -0.000003224 15 6 0.000000719 -0.000000882 -0.000002054 16 6 0.000000486 -0.000001909 -0.000000945 17 6 -0.000000074 0.000001362 -0.000000013 18 6 0.000000389 -0.000000654 -0.000001207 19 6 0.000000101 -0.000001985 -0.000000924 20 6 0.000000130 0.000001345 -0.000000199 21 6 -0.000000533 -0.000003465 0.000003746 22 6 0.000000582 -0.000002497 -0.000001612 23 6 0.000000314 -0.000000268 -0.000000434 24 6 0.000000242 0.000000615 -0.000000835 25 6 -0.000001252 -0.000000544 0.000005089 26 6 0.000000399 0.000000040 -0.000001002 27 6 -0.000000039 0.000002658 -0.000000734 28 6 -0.000000230 0.000001093 -0.000000262 29 6 -0.000000163 0.000003681 0.000000214 30 6 -0.000000117 0.000003152 -0.000000305 31 6 -0.000000050 0.000004389 0.000000366 32 1 0.000000622 -0.000001953 -0.000002452 33 1 -0.000000372 -0.000001630 0.000001614 34 1 -0.000000075 -0.000003278 0.000000649 35 1 0.000000529 0.000002297 -0.000002734 36 1 0.000000827 0.000001298 -0.000003342 37 1 0.000001107 0.000000752 -0.000004706 38 1 -0.000000479 0.000001467 0.000002002 39 1 -0.000000187 0.000002643 0.000000459 40 1 0.000000517 -0.000003272 -0.000001174 41 1 -0.000000264 0.000002705 0.000000032 42 1 -0.000000705 -0.000004415 0.000003094 43 1 0.000000612 -0.000003390 -0.000001644 44 1 -0.000001569 0.000000413 0.000006322 45 1 0.000000353 -0.000001484 -0.000001184 46 1 0.000000020 0.000003067 -0.000000391 47 1 0.000000143 0.000000664 -0.000000465 48 1 -0.000000323 0.000005255 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006322 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000080 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 22 DE= -2.82D-11 DEPred=-2.46D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.77D-05 DXMaxT set to 4.92D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00132 0.00265 0.00298 0.00453 0.00629 Eigenvalues --- 0.00758 0.00926 0.01382 0.01398 0.01588 Eigenvalues --- 0.01814 0.01857 0.01921 0.02107 0.02118 Eigenvalues --- 0.02180 0.02186 0.02197 0.02223 0.02226 Eigenvalues --- 0.02232 0.02242 0.02256 0.02260 0.02285 Eigenvalues --- 0.02301 0.02315 0.02318 0.02331 0.02404 Eigenvalues --- 0.02485 0.02535 0.02573 0.03035 0.03965 Eigenvalues --- 0.04642 0.04923 0.05262 0.05542 0.05671 Eigenvalues --- 0.05704 0.05752 0.05978 0.06282 0.06470 Eigenvalues --- 0.07755 0.08302 0.08620 0.09286 0.12640 Eigenvalues --- 0.15251 0.15490 0.15913 0.15974 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16014 Eigenvalues --- 0.16026 0.16056 0.16131 0.16587 0.17068 Eigenvalues --- 0.18260 0.19174 0.20213 0.21959 0.22238 Eigenvalues --- 0.22889 0.23052 0.23226 0.23936 0.24038 Eigenvalues --- 0.24513 0.24649 0.24788 0.24976 0.25088 Eigenvalues --- 0.25236 0.25421 0.25927 0.26661 0.27636 Eigenvalues --- 0.28190 0.29247 0.29608 0.29984 0.31813 Eigenvalues --- 0.32666 0.33331 0.33776 0.34731 0.34958 Eigenvalues --- 0.34980 0.35052 0.35282 0.35374 0.35875 Eigenvalues --- 0.35935 0.35960 0.35994 0.36032 0.36074 Eigenvalues --- 0.36142 0.36268 0.36371 0.36529 0.36588 Eigenvalues --- 0.37461 0.41439 0.42188 0.42918 0.43309 Eigenvalues --- 0.44073 0.45260 0.46059 0.46354 0.46686 Eigenvalues --- 0.47216 0.47341 0.48066 0.48130 0.48242 Eigenvalues --- 0.48602 0.49472 0.49964 0.51324 0.53003 Eigenvalues --- 0.53582 0.53904 0.56220 0.57525 0.61447 Eigenvalues --- 0.65420 0.66737 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-6.25780470D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57284 0.42716 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 0.00000 3.29567 R2 3.23323 0.00000 -0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53145 0.00000 -0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 -0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 0.00000 -0.00000 1.83605 R7 2.55127 0.00000 -0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 0.00000 2.93600 R17 2.91668 0.00000 -0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 -0.00000 0.00000 -0.00000 2.83454 R21 2.06093 0.00000 -0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 -0.00000 0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 0.00000 -0.00000 2.05693 R29 2.60831 0.00000 -0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 -0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 -0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 0.00000 2.04012 R38 2.03549 0.00000 -0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 -0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 0.00000 2.64285 R42 2.03524 0.00000 -0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 -0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 -0.00000 0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 -0.00000 0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 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1.92648 A55 2.14110 0.00000 -0.00000 0.00000 0.00000 2.14110 A56 2.21559 -0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 0.00000 -0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 0.00000 -0.00000 0.00000 0.00000 2.06747 A61 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A62 2.13212 0.00000 -0.00000 0.00000 0.00000 2.13212 A63 2.12487 -0.00000 -0.00000 0.00000 -0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 0.00000 2.08334 A65 2.07498 0.00000 0.00000 -0.00000 0.00000 2.07498 A66 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 0.00000 -0.00000 0.00000 0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 -0.00000 -0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 0.00000 0.00000 -0.00000 0.00000 2.09924 A71 2.07546 0.00000 -0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 0.00000 2.07280 A74 2.10196 0.00000 -0.00000 0.00000 -0.00000 2.10196 A75 2.09072 0.00000 -0.00000 0.00000 0.00000 2.09072 A76 2.10048 -0.00000 -0.00000 -0.00000 -0.00000 2.10048 A77 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 0.00000 -0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 0.00000 0.00000 -0.00000 0.00000 2.09160 A81 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 0.00000 -0.00000 0.00000 0.00000 2.09413 A83 2.09593 0.00000 -0.00000 0.00000 0.00000 2.09593 A84 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 A85 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 0.00000 0.00000 -0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 -0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 -0.00000 0.00000 -0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D5 -2.88294 0.00000 -0.00000 0.00000 0.00000 -2.88294 D6 -0.80605 -0.00000 -0.00000 0.00000 0.00000 -0.80605 D7 1.31713 0.00000 -0.00000 0.00000 0.00000 1.31713 D8 3.02620 -0.00000 -0.00000 0.00000 -0.00000 3.02620 D9 0.01495 -0.00000 -0.00000 0.00000 0.00000 0.01495 D10 -1.01321 -0.00000 -0.00000 -0.00000 -0.00001 -1.01321 D11 1.06160 -0.00000 -0.00000 -0.00000 -0.00001 1.06159 D12 3.12969 -0.00000 -0.00000 -0.00000 -0.00001 3.12968 D13 1.96785 -0.00000 -0.00000 -0.00000 -0.00001 1.96784 D14 -2.24053 -0.00000 -0.00000 -0.00000 -0.00001 -2.24054 D15 -0.17244 -0.00000 -0.00000 -0.00000 -0.00001 -0.17245 D16 -0.02138 0.00000 0.00000 0.00000 0.00000 -0.02138 D17 3.12590 -0.00000 0.00000 -0.00000 0.00000 3.12590 D18 -3.01538 -0.00000 0.00000 -0.00000 0.00000 -3.01538 D19 0.13190 -0.00000 0.00000 -0.00000 0.00000 0.13190 D20 -0.00441 -0.00000 -0.00000 0.00000 0.00000 -0.00441 D21 3.13032 -0.00000 -0.00000 0.00000 0.00000 3.13032 D22 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 D23 -3.13818 -0.00000 -0.00000 -0.00000 -0.00000 -3.13818 D24 -0.00413 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -2.94919 D43 1.25178 0.00000 -0.00000 -0.00000 -0.00000 1.25178 D44 -0.85204 -0.00000 0.00000 -0.00000 -0.00000 -0.85204 D45 -0.83386 0.00000 -0.00000 -0.00000 -0.00000 -0.83386 D46 -2.91608 0.00000 -0.00000 0.00000 -0.00000 -2.91608 D47 1.26329 -0.00000 -0.00000 -0.00000 -0.00000 1.26329 D48 -3.03770 -0.00000 -0.00000 -0.00000 -0.00000 -3.03770 D49 0.10451 -0.00000 -0.00000 -0.00000 -0.00000 0.10451 D50 1.18644 -0.00000 -0.00000 -0.00000 -0.00000 1.18644 D51 -1.95454 -0.00000 -0.00000 -0.00000 -0.00000 -1.95454 D52 -0.93474 0.00000 -0.00000 -0.00000 -0.00000 -0.93475 D53 2.20747 0.00000 -0.00000 -0.00000 -0.00000 2.20746 D54 1.12729 -0.00000 0.00000 -0.00001 -0.00000 1.12728 D55 -0.97173 -0.00000 0.00000 -0.00001 -0.00000 -0.97173 D56 -3.06663 -0.00000 0.00000 -0.00001 -0.00000 -3.06663 D57 -1.03967 -0.00000 0.00000 -0.00001 -0.00000 -1.03968 D58 -3.13869 0.00000 0.00000 -0.00001 -0.00000 -3.13869 D59 1.04960 0.00000 0.00000 -0.00001 -0.00000 1.04959 D60 -3.11191 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D79 0.00264 0.00000 -0.00000 0.00000 0.00000 0.00264 D80 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D81 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D84 -0.00600 -0.00000 0.00000 -0.00000 -0.00000 -0.00600 D85 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D86 -3.13806 0.00000 -0.00000 0.00000 0.00000 -3.13806 D87 -3.14111 0.00000 0.00000 -0.00000 0.00000 -3.14111 D88 0.00025 0.00000 -0.00000 0.00000 0.00000 0.00025 D89 -3.05523 -0.00000 -0.00001 0.00000 -0.00000 -3.05524 D90 0.08621 -0.00000 -0.00001 0.00000 -0.00000 0.08621 D91 0.08977 -0.00000 -0.00001 0.00000 -0.00000 0.08976 D92 -3.05197 -0.00000 -0.00001 0.00000 -0.00000 -3.05198 D93 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D94 -0.00053 0.00000 -0.00000 0.00000 0.00000 -0.00053 D95 -0.00295 0.00000 -0.00000 0.00000 0.00000 -0.00295 D96 3.13802 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 -0.00000 0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 0.00000 0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 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 0.000012 0.000004 NO Predicted change in Energy=-1.058455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573183 2.602390 2 9 0 -3.555961 -0.942251 1.735049 3 9 0 -6.925346 -0.954852 -1.503788 4 8 0 -0.782272 0.312667 -1.216045 5 7 0 -2.180268 1.986195 0.808030 6 7 0 1.562381 -1.045279 0.237843 7 7 0 -1.971436 2.726860 -0.301254 8 7 0 -3.793155 3.458439 0.801922 9 7 0 8.655569 0.780440 -1.744287 10 6 0 -1.502347 -0.185908 -0.116574 11 6 0 -0.864624 -1.548216 0.272389 12 6 0 -1.373791 0.812791 1.053164 13 6 0 -2.968285 -0.396087 -0.486351 14 6 0 -0.773472 -2.475662 -0.936038 15 6 0 0.490708 -1.367174 0.889011 16 6 0 -3.929217 -0.766692 0.446886 17 6 0 -3.407853 -0.222488 -1.795839 18 6 0 2.654872 -0.936548 1.066533 19 6 0 -5.260995 -0.960850 0.140636 20 6 0 -4.735432 -0.407302 -2.156516 21 6 0 -3.275394 2.425754 1.441461 22 6 0 2.395058 -1.185989 2.386776 23 6 0 -5.638981 -0.773567 -1.176835 24 6 0 3.951074 -0.572953 0.484816 25 6 0 -2.963669 3.596880 -0.256592 26 6 0 5.120253 -0.544705 1.252208 27 6 0 4.025830 -0.245066 -0.872683 28 6 0 6.330429 -0.196282 0.684972 29 6 0 5.231497 0.104056 -1.451114 30 6 0 6.392592 0.130825 -0.673641 31 6 0 7.641059 0.489406 -1.264451 32 1 0 -1.520561 -1.988218 1.024419 33 1 0 -0.330041 1.111104 1.134359 34 1 0 -1.696943 0.379141 1.994455 35 1 0 -0.096406 -2.052525 -1.673586 36 1 0 -1.753602 -2.609441 -1.390743 37 1 0 -0.395719 -3.450320 -0.632505 38 1 0 -1.018353 1.250846 -1.305939 39 1 0 -2.679198 0.058483 -2.541336 40 1 0 -5.972366 -1.243631 0.900857 41 1 0 -5.069654 -0.271763 -3.174075 42 1 0 -3.644141 1.973926 2.347054 43 1 0 3.069481 -1.163985 3.225227 44 1 0 -3.084414 4.355380 -1.011596 45 1 0 5.089829 -0.802555 2.301308 46 1 0 3.122171 -0.267584 -1.463119 47 1 0 7.229052 -0.178229 1.284230 48 1 0 5.281133 0.356930 -2.500308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430253 0.000000 3 F 8.720031 4.673647 0.000000 4 O 4.523474 4.239944 6.279073 0.000000 5 N 4.942822 3.365664 6.042353 2.975225 0.000000 6 N 2.557727 5.333823 8.665043 3.074932 4.849987 7 N 5.855508 4.485490 6.288268 2.842407 1.350076 8 N 7.009358 4.504782 5.882521 4.799322 2.183792 9 N 9.330047 12.813856 15.679094 9.464179 11.197478 10 C 3.789016 2.866687 5.650183 1.405674 2.456114 11 C 2.830616 3.122477 6.343441 2.384345 3.809185 12 C 3.545655 2.882187 6.362573 2.397776 1.444774 13 C 4.969489 2.361837 4.123801 2.411107 2.823412 14 C 3.953874 4.150699 6.362449 2.802367 4.992896 15 C 1.743992 4.155944 7.803420 2.978859 4.287861 16 C 5.207839 1.352592 3.580129 3.719357 3.281408 17 C 6.196309 3.606545 3.604776 2.741574 3.628413 18 C 2.534032 6.246711 9.919046 4.310993 5.655778 19 C 6.517451 2.334446 2.339707 4.849885 4.315249 20 C 7.349437 4.101414 2.349807 4.126780 4.587616 21 C 5.786428 3.392398 5.781448 4.212259 1.339309 22 C 1.710950 5.991560 10.102468 5.032069 5.786951 23 C 7.459575 3.584201 1.339588 4.976853 4.849606 24 C 3.972343 7.619386 11.063314 5.107036 6.651846 25 C 6.974170 4.992109 6.161871 4.057721 2.083613 26 C 4.695260 8.698729 12.363665 6.455011 7.739532 27 C 4.961882 8.047975 10.992286 4.852506 6.805805 28 C 6.066075 9.969946 13.456659 7.379933 8.786939 29 C 6.276551 9.405627 12.202987 6.021976 7.973734 30 C 6.749781 10.292084 13.387880 7.197635 8.895599 31 C 8.172932 11.679893 14.639786 8.425324 10.148597 32 H 2.789929 2.396226 6.055690 3.295272 4.034600 33 H 3.242046 3.870873 7.397705 2.523175 2.072586 34 H 3.183088 2.295499 6.430664 3.338914 2.055196 35 H 4.383778 4.981970 6.918681 2.504774 5.178046 36 H 4.821771 3.974745 5.431150 3.084269 5.112388 37 H 3.909442 4.677911 7.044326 3.827534 5.900462 38 H 5.133302 4.527332 6.308472 0.971594 2.521834 39 H 6.389701 4.478577 4.486996 2.327946 3.896570 40 H 6.934932 2.574047 2.602668 5.817251 4.982008 41 H 8.297133 5.180765 2.588448 4.749431 5.413325 42 H 5.647107 2.981008 5.845770 4.862689 2.124069 43 H 2.443399 6.794578 11.059109 6.061468 6.582275 44 H 7.928054 5.985925 6.572182 4.656735 3.121146 45 H 4.425356 8.665441 12.604221 6.935205 7.928513 46 H 4.888331 7.435113 10.071077 3.955049 6.193020 47 H 6.764523 10.821436 14.447255 8.406763 9.666788 48 H 7.096621 9.885361 12.317141 6.198079 8.322987 6 7 8 9 10 6 N 0.000000 7 N 5.196876 0.000000 8 N 7.020216 2.251859 0.000000 9 N 7.587846 10.899730 12.985592 0.000000 10 C 3.202606 2.956072 4.401443 10.332789 0.000000 11 C 2.478809 4.453130 5.824371 10.006183 1.553662 12 C 3.569073 2.419770 3.593870 10.412245 1.543442 13 C 4.633880 3.283407 4.146978 11.750770 1.526396 14 C 2.979967 5.376271 6.881318 10.008111 2.538849 15 C 1.294650 4.923412 6.453341 8.843724 2.525640 16 C 5.502632 4.074006 4.242205 12.867467 2.558222 17 C 5.432870 3.604959 4.521731 12.105150 2.540123 18 C 1.375530 6.057567 7.807880 6.845226 4.386988 19 C 6.824591 4.961418 4.703400 14.151175 3.846314 20 C 6.767748 4.572159 4.958245 13.449890 3.829258 21 C 6.074606 2.197277 1.320427 12.458087 3.520219 22 C 2.308910 6.449974 7.897877 7.754130 4.738849 23 C 7.344029 5.144951 5.023190 14.389966 4.310597 24 C 2.447435 6.825159 8.736462 5.378926 5.500115 25 C 6.502249 1.320401 1.351911 12.047915 4.057654 26 C 3.733358 7.962941 9.781451 4.820109 6.772084 27 C 2.818189 6.717595 8.812309 4.821393 5.579959 28 C 4.863640 8.856543 10.763718 3.501652 7.873687 29 C 4.199518 7.751356 9.887993 3.502530 6.870933 30 C 5.054202 8.765560 10.816643 2.586377 7.920903 31 C 6.446896 9.916350 11.992761 1.159385 9.239888 32 H 3.318489 4.918602 5.905952 10.903431 2.133194 33 H 3.005827 2.714006 4.196863 9.441246 2.149738 34 H 3.967096 3.295058 3.911307 11.014251 2.193989 35 H 2.723909 5.314278 7.082713 9.199334 2.808063 36 H 4.011812 5.450737 6.766589 10.952950 2.749572 37 H 3.221162 6.383585 7.831418 10.052920 3.485283 38 H 3.783602 2.023951 4.125055 9.695266 1.926941 39 H 5.189713 3.555155 4.896732 11.385668 2.706322 40 H 7.566463 5.763446 5.183456 15.002338 4.704787 41 H 7.498227 5.181100 5.599323 13.839551 4.699082 42 H 6.377479 3.221550 2.147887 13.017155 3.914285 43 H 3.348119 7.279120 8.621774 7.725363 5.746814 44 H 7.233320 2.096517 2.143750 12.294073 4.891553 45 H 4.093860 8.312133 9.965523 5.620250 7.048630 46 H 2.435370 6.021748 8.175292 5.638785 4.817263 47 H 5.827337 9.777642 11.616671 3.482228 8.843056 48 H 4.826259 7.940539 10.142327 3.483926 7.210580 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889888 3.056804 0.000000 15 C 1.499975 2.873247 3.846981 2.481471 0.000000 16 C 3.167485 3.064725 1.389845 3.846008 4.482387 17 C 3.535977 3.650484 1.392163 3.571556 4.870062 18 C 3.659461 4.392094 5.858621 4.258251 2.213720 19 C 4.437390 4.369080 2.443070 4.857133 5.814400 20 C 4.710033 4.805341 2.431540 4.633012 6.124469 21 C 4.792804 2.523592 3.431262 5.994663 5.373549 22 C 3.902226 4.469661 6.135491 4.769060 2.429543 23 C 5.049239 5.067670 2.784220 5.160261 6.495628 24 C 4.918049 5.531500 6.989418 5.287765 3.573274 25 C 5.581919 3.463283 3.999574 6.491100 6.155238 26 C 6.147018 6.637396 8.274607 6.576702 4.716042 27 C 5.189020 5.829568 7.006405 5.292719 4.106066 28 C 7.332580 7.778740 9.374326 7.634700 5.959442 29 C 6.546996 7.099546 8.271477 6.555906 5.487784 30 C 7.508751 7.985215 9.377565 7.629882 6.286344 31 C 8.880339 9.313616 10.674629 8.927699 7.694920 32 H 1.090598 2.804998 2.629298 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165101 2.622153 34 H 2.715321 1.085590 2.893386 4.194101 3.009557 35 H 2.152047 4.156551 3.521506 1.086941 2.716857 36 H 2.163905 4.222393 2.681849 1.088718 3.431826 37 H 2.157940 4.687453 3.995972 1.088480 2.727684 38 H 3.217063 2.425613 2.680736 3.752819 3.734849 39 H 3.713651 3.897884 2.124422 3.553964 4.883449 40 H 5.155267 5.039738 3.415726 5.649831 6.464266 41 H 5.584776 5.718848 3.413953 5.321951 6.973251 42 H 4.943220 2.859523 3.755253 6.230430 5.512333 43 H 4.933971 5.326178 7.128821 5.814199 3.485579 44 H 6.436499 4.442905 4.781820 7.211747 7.010094 45 H 6.334670 6.778318 8.536361 6.903477 4.844099 46 H 4.532829 5.264273 6.169622 4.508820 3.696783 47 H 8.270930 8.662819 10.352203 8.616738 6.853836 48 H 7.006266 7.557976 8.525019 6.865039 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615364 6.742380 0.000000 19 C 1.380260 2.780152 7.969870 0.000000 20 C 2.748972 1.388059 8.079897 2.420648 0.000000 21 C 3.407106 4.184596 6.827423 4.135679 4.806594 22 C 6.628382 7.217782 1.368491 7.981916 8.490686 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882763 7.712199 1.466539 9.226653 9.080719 25 C 4.524149 4.141758 7.339662 5.119414 4.773083 26 C 9.087944 9.062174 2.503222 10.448879 10.429420 27 C 8.080603 7.490819 2.473506 9.369327 8.856312 28 C 10.278248 10.049340 3.768726 11.629358 11.426804 29 C 9.395706 8.652389 3.749720 10.665837 10.004936 30 C 10.421174 9.870810 4.258878 11.732898 11.239280 31 C 11.763407 11.084567 5.685850 13.059116 12.440956 32 H 2.761756 3.825379 4.306044 3.978367 4.790933 33 H 4.117379 4.453926 3.620385 5.440109 5.704637 34 H 2.948042 4.201844 4.640083 4.234937 5.203985 35 H 4.565108 3.785454 4.040196 5.581768 4.945760 36 H 3.392035 2.932267 5.317087 4.167106 3.785120 37 H 4.566459 4.565654 4.302543 5.519612 5.515041 38 H 3.951707 2.849636 4.889365 4.998419 4.158078 39 H 3.342594 1.079652 6.516065 3.859752 2.143161 40 H 2.146630 3.858968 8.634291 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347072 4.695064 7.056072 4.011909 5.209923 43 H 7.540477 8.249447 2.209884 8.885539 9.510646 44 H 5.392262 4.655806 8.078523 5.858963 5.169123 45 H 9.207788 9.451650 2.733431 10.575118 10.796489 46 H 7.322520 6.538650 2.658010 8.563301 7.889375 47 H 11.205106 11.073957 4.641720 12.566685 12.451509 48 H 9.735452 8.736732 4.614400 10.947492 10.051558 21 22 23 24 25 21 C 0.000000 22 C 6.789134 0.000000 23 C 4.762108 8.798591 0.000000 24 C 7.882211 2.532677 9.735014 0.000000 25 C 2.086167 7.653705 5.206242 8.108691 0.000000 26 C 8.907656 3.020791 11.032396 1.398810 9.207552 27 C 8.111500 3.764151 9.684029 1.398536 7.999577 28 C 9.985949 4.400318 12.127092 2.417286 10.082404 29 C 9.280327 4.943582 10.909297 2.417778 8.988184 30 C 10.159248 5.203886 12.076005 2.792551 9.986346 31 C 11.412290 6.607491 13.340249 4.219542 11.096506 32 H 4.768281 4.222755 4.825172 5.677405 5.909050 33 H 3.240018 3.777744 6.089208 4.646063 3.879410 34 H 2.643092 4.398638 5.188977 5.923308 4.126215 35 H 6.313831 4.841985 5.709872 4.819743 6.491907 36 H 5.974145 5.788544 4.302600 6.341004 6.424094 37 H 6.864554 4.693793 5.912115 5.331253 7.509907 38 H 3.744710 5.587995 5.046298 5.588224 3.223238 39 H 4.671412 7.182136 3.363702 7.315518 4.221521 40 H 4.585880 8.498534 2.156133 9.954776 5.815711 41 H 5.639073 9.353118 2.136565 9.739186 5.283303 42 H 1.077135 6.816052 4.893455 8.224464 3.142609 43 H 7.505031 1.076257 9.765649 2.938771 8.437286 44 H 3.126887 8.501784 5.732296 8.719278 1.077002 45 H 9.007679 2.723255 11.278551 2.156183 9.526632 46 H 7.524592 4.024159 8.780420 2.138874 7.309394 47 H 10.823532 5.059515 13.114784 3.397059 10.978030 48 H 9.645296 5.881634 11.057962 3.397750 9.138288 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115556 8.060043 7.489736 8.366107 33 H 5.697482 4.984078 6.802431 6.215265 7.030193 34 H 6.919435 6.431193 8.153806 7.742796 8.521794 35 H 6.168251 4.571781 7.093140 5.752120 6.919104 36 H 7.648412 6.265819 8.688122 7.493885 8.624603 37 H 6.513117 5.466391 7.587198 6.705913 7.675120 38 H 6.888440 5.279133 7.750000 6.355850 7.521726 39 H 8.694035 6.916209 9.573262 7.985597 9.262338 40 H 11.120169 10.203260 12.349182 11.527124 12.540350 41 H 11.113087 9.382162 12.035773 10.451007 11.738712 42 H 9.184595 8.609244 10.342357 9.833587 10.642257 43 H 2.912384 4.307190 4.245364 5.305695 5.284011 44 H 9.821009 8.469887 10.594113 9.349937 10.381461 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079686 3.861644 2.141849 3.387869 47 H 2.140646 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347409 3.321930 0.000000 34 H 9.890950 2.564462 1.773120 0.000000 35 H 8.154579 3.051489 4.236472 4.682867 0.000000 36 H 9.893354 2.504642 4.716473 4.516015 1.771004 37 H 8.972769 2.479598 4.892107 4.822745 1.768409 38 H 8.692924 4.021730 2.539361 3.480367 3.449262 39 H 10.407873 4.271537 4.487459 4.651993 3.446760 40 H 13.893067 4.515335 6.118426 4.701977 6.465987 41 H 12.875880 5.759309 6.552775 6.205849 5.491428 42 H 11.941629 4.685887 3.632953 2.541505 6.705541 43 H 6.617419 5.156685 4.593964 5.158957 5.900061 44 H 11.403748 6.843407 4.766237 5.174156 7.101244 45 H 4.570839 6.836190 5.865054 6.895712 6.652762 46 H 4.586158 5.541063 4.534914 5.966316 3.686401 47 H 2.666694 8.938640 7.669728 8.971536 8.119359 48 H 2.667234 8.011645 6.727917 8.300417 5.950367 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930597 4.789796 0.000000 39 H 3.049329 4.601044 2.388795 0.000000 40 H 4.991477 6.190288 5.969473 4.938537 0.000000 41 H 4.431841 6.197457 4.713949 2.494735 4.285381 42 H 6.209067 6.989453 4.556530 5.338201 4.226676 43 H 6.830714 5.667189 6.563022 8.233771 9.336169 44 H 7.100954 8.264487 3.740773 4.579043 6.583818 45 H 7.983021 6.760855 7.385024 9.195128 11.159211 46 H 5.409500 4.816148 4.412966 5.909717 9.447310 47 H 9.682683 8.515726 8.761901 10.623766 13.249887 48 H 7.714790 7.085936 6.473726 7.966030 11.864694 41 42 43 44 45 41 H 0.000000 42 H 6.128465 0.000000 43 H 10.391952 7.462599 0.000000 44 H 5.479776 4.155135 9.288944 0.000000 45 H 11.553211 9.164779 2.250792 10.217528 0.000000 46 H 8.368596 8.082373 4.773562 7.752249 4.281213 47 H 13.082179 11.134976 4.694807 11.497479 2.449593 48 H 10.391729 10.284557 6.323475 9.390754 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1214313346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0816087576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2231. 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 3.66D-15 for 2231. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2602 2150. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003391 -0.000002093 2 9 0.000000360 -0.000003622 -0.000000900 3 9 0.000000177 -0.000000242 -0.000000842 4 8 -0.000000219 0.000001550 0.000000383 5 7 -0.000000752 -0.000001906 0.000003056 6 7 0.000000195 0.000000104 -0.000001249 7 7 -0.000000780 -0.000000161 0.000003981 8 7 -0.000001015 -0.000002235 0.000005337 9 7 -0.000000418 0.000005324 0.000000725 10 6 -0.000000186 -0.000000444 0.000000188 11 6 0.000000556 -0.000000673 -0.000001882 12 6 -0.000000178 -0.000001878 0.000001448 13 6 0.000000071 -0.000000307 -0.000000258 14 6 0.000000700 0.000000984 -0.000003251 15 6 0.000000634 -0.000000968 -0.000001955 16 6 0.000000343 -0.000001892 -0.000000804 17 6 -0.000000104 0.000001332 -0.000000053 18 6 0.000000325 -0.000000573 -0.000001220 19 6 0.000000202 -0.000001977 -0.000000906 20 6 0.000000125 0.000001387 -0.000000157 21 6 -0.000000739 -0.000003263 0.000003542 22 6 0.000000570 -0.000002550 -0.000001610 23 6 0.000000183 -0.000000275 -0.000000554 24 6 0.000000230 0.000000638 -0.000000857 25 6 -0.000001438 -0.000000904 0.000005301 26 6 0.000000393 0.000000018 -0.000000932 27 6 0.000000004 0.000002635 -0.000000682 28 6 -0.000000056 0.000001153 -0.000000476 29 6 -0.000000039 0.000003744 0.000000187 30 6 -0.000000024 0.000003142 -0.000000234 31 6 -0.000000470 0.000004290 0.000000518 32 1 0.000000660 -0.000001953 -0.000002514 33 1 -0.000000369 -0.000001670 0.000001649 34 1 -0.000000048 -0.000003326 0.000000668 35 1 0.000000542 0.000002297 -0.000002721 36 1 0.000000797 0.000001312 -0.000003347 37 1 0.000001107 0.000000760 -0.000004665 38 1 -0.000000482 0.000001482 0.000001954 39 1 -0.000000165 0.000002632 0.000000425 40 1 0.000000482 -0.000003265 -0.000001196 41 1 -0.000000204 0.000002691 0.000000039 42 1 -0.000000644 -0.000004441 0.000003075 43 1 0.000000591 -0.000003417 -0.000001659 44 1 -0.000001550 0.000000363 0.000006355 45 1 0.000000349 -0.000001496 -0.000001229 46 1 -0.000000005 0.000003081 -0.000000385 47 1 0.000000095 0.000000649 -0.000000501 48 1 -0.000000329 0.000005257 0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006355 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000049 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 23 DE= 2.68D-11 DEPred=-1.06D-11 R=-2.53D+00 Trust test=-2.53D+00 RLast= 3.44D-05 DXMaxT set to 2.46D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00131 0.00254 0.00330 0.00453 0.00627 Eigenvalues --- 0.00750 0.00934 0.01364 0.01394 0.01589 Eigenvalues --- 0.01812 0.01858 0.01923 0.02108 0.02118 Eigenvalues --- 0.02180 0.02186 0.02194 0.02223 0.02226 Eigenvalues --- 0.02232 0.02243 0.02256 0.02261 0.02285 Eigenvalues --- 0.02302 0.02315 0.02319 0.02332 0.02404 Eigenvalues --- 0.02487 0.02535 0.02580 0.03046 0.03956 Eigenvalues --- 0.04686 0.04925 0.05271 0.05556 0.05668 Eigenvalues --- 0.05701 0.05755 0.05970 0.06335 0.06521 Eigenvalues --- 0.07754 0.08283 0.08637 0.09323 0.12593 Eigenvalues --- 0.15281 0.15446 0.15802 0.15976 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16014 Eigenvalues --- 0.16030 0.16055 0.16121 0.16622 0.17081 Eigenvalues --- 0.18246 0.19201 0.20098 0.21965 0.22215 Eigenvalues --- 0.22842 0.23025 0.23197 0.23933 0.24035 Eigenvalues --- 0.24509 0.24656 0.24673 0.24970 0.25090 Eigenvalues --- 0.25223 0.25441 0.25928 0.26578 0.27570 Eigenvalues --- 0.28241 0.29218 0.29575 0.30032 0.31623 Eigenvalues --- 0.32627 0.33317 0.33888 0.34719 0.34958 Eigenvalues --- 0.34981 0.35050 0.35289 0.35337 0.35865 Eigenvalues --- 0.35935 0.35959 0.35976 0.36031 0.36070 Eigenvalues --- 0.36144 0.36280 0.36369 0.36511 0.36606 Eigenvalues --- 0.37738 0.41462 0.42192 0.42925 0.43368 Eigenvalues --- 0.44179 0.45283 0.45837 0.46186 0.46673 Eigenvalues --- 0.47218 0.47356 0.48068 0.48118 0.48205 Eigenvalues --- 0.48580 0.49493 0.50240 0.51272 0.52905 Eigenvalues --- 0.53547 0.53938 0.56125 0.57575 0.61259 Eigenvalues --- 0.65291 0.66677 1.28856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.50824771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30577457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A12 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 -0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88989 0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 -0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 -0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 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0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A61 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A62 2.13212 0.00000 0.00000 0.00000 0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 0.00000 0.00000 0.00000 0.00000 2.00433 A67 2.12302 -0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 -0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 0.00000 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0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 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 0.000021 0.000004 NO Predicted change in Energy=-4.467645D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742501 -1.573206 2.602388 2 9 0 -3.555958 -0.942231 1.735056 3 9 0 -6.925352 -0.954842 -1.503771 4 8 0 -0.782273 0.312651 -1.216056 5 7 0 -2.180252 1.986195 0.808016 6 7 0 1.562378 -1.045285 0.237845 7 7 0 -1.971421 2.726853 -0.301272 8 7 0 -3.793132 3.458447 0.801908 9 7 0 8.655555 0.780483 -1.744275 10 6 0 -1.502345 -0.185915 -0.116579 11 6 0 -0.864627 -1.548224 0.272389 12 6 0 -1.373780 0.812789 1.053153 13 6 0 -2.968285 -0.396089 -0.486350 14 6 0 -0.773479 -2.475675 -0.936035 15 6 0 0.490705 -1.367185 0.889010 16 6 0 -3.929216 -0.766682 0.446893 17 6 0 -3.407856 -0.222500 -1.795839 18 6 0 2.654869 -0.936559 1.066534 19 6 0 -5.260996 -0.960835 0.140648 20 6 0 -4.735436 -0.407310 -2.156510 21 6 0 -3.275374 2.425761 1.441449 22 6 0 2.395056 -1.186010 2.386776 23 6 0 -5.638986 -0.773562 -1.176823 24 6 0 3.951069 -0.572955 0.484819 25 6 0 -2.963652 3.596877 -0.256611 26 6 0 5.120252 -0.544728 1.252206 27 6 0 4.025820 -0.245037 -0.872673 28 6 0 6.330425 -0.196294 0.684973 29 6 0 5.231484 0.104096 -1.451101 30 6 0 6.392583 0.130845 -0.673633 31 6 0 7.641047 0.489438 -1.264440 32 1 0 -1.520566 -1.988221 1.024420 33 1 0 -0.330028 1.111098 1.134341 34 1 0 -1.696928 0.379145 1.994447 35 1 0 -0.096414 -2.052542 -1.673586 36 1 0 -1.753610 -2.609455 -1.390737 37 1 0 -0.395727 -3.450333 -0.632499 38 1 0 -1.018348 1.250831 -1.305953 39 1 0 -2.679201 0.058461 -2.541340 40 1 0 -5.972367 -1.243605 0.900874 41 1 0 -5.069662 -0.271778 -3.174070 42 1 0 -3.644120 1.973940 2.347046 43 1 0 3.069480 -1.164008 3.225226 44 1 0 -3.084396 4.355374 -1.011618 45 1 0 5.089833 -0.802603 2.301300 46 1 0 3.122157 -0.267539 -1.463104 47 1 0 7.229052 -0.178256 1.284226 48 1 0 5.281116 0.356995 -2.500289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430253 0.000000 3 F 8.720028 4.673648 0.000000 4 O 4.523484 4.239943 6.279072 0.000000 5 N 4.942833 3.365657 6.042353 2.975225 0.000000 6 N 2.557727 5.333819 8.665043 3.074931 4.849974 7 N 5.855521 4.485484 6.288268 2.842407 1.350076 8 N 7.009368 4.504774 5.882523 4.799322 2.183792 9 N 9.330046 12.813841 15.679090 9.464168 11.197439 10 C 3.789023 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122480 6.343440 2.384346 3.809184 12 C 3.545666 2.882184 6.362573 2.397776 1.444774 13 C 4.969491 2.361837 4.123801 2.411106 2.823412 14 C 3.953869 4.150706 6.362453 2.802365 4.992896 15 C 1.743992 4.155943 7.803419 2.978863 4.287859 16 C 5.207839 1.352592 3.580129 3.719356 3.281405 17 C 6.196311 3.606545 3.604776 2.741573 3.628416 18 C 2.534032 6.246705 9.919044 4.310996 5.655768 19 C 6.517449 2.334446 2.339707 4.849884 4.315246 20 C 7.349437 4.101414 2.349807 4.126779 4.587619 21 C 5.786436 3.392389 5.781448 4.212259 1.339309 22 C 1.710950 5.991555 10.102466 5.032077 5.786952 23 C 7.459574 3.584201 1.339588 4.976852 4.849606 24 C 3.972343 7.619377 11.063312 5.107034 6.651827 25 C 6.974181 4.992100 6.161869 4.057720 2.083613 26 C 4.695260 8.698722 12.363664 6.455015 7.739524 27 C 4.961882 8.047961 10.992283 4.852492 6.805765 28 C 6.066075 9.969938 13.456658 7.379933 8.786924 29 C 6.276551 9.405612 12.202983 6.021961 7.973690 30 C 6.749781 10.292072 13.387877 7.197627 8.895567 31 C 8.172931 11.679879 14.639782 8.425314 10.148560 32 H 2.789927 2.396230 6.055687 3.295273 4.034600 33 H 3.242063 3.870871 7.397706 2.523174 2.072586 34 H 3.183093 2.295497 6.430666 3.338914 2.055196 35 H 4.383776 4.981975 6.918684 2.504770 5.178043 36 H 4.821766 3.974754 5.431155 3.084269 5.112390 37 H 3.909432 4.677921 7.044331 3.827532 5.900462 38 H 5.133313 4.527330 6.308472 0.971594 2.521834 39 H 6.389704 4.478577 4.486996 2.327945 3.896575 40 H 6.934929 2.574047 2.602669 5.817250 4.982004 41 H 8.297133 5.180765 2.588448 4.749430 5.413330 42 H 5.647113 2.980999 5.845771 4.862689 2.124069 43 H 2.443400 6.794573 11.059107 6.061478 6.582277 44 H 7.928067 5.985917 6.572180 4.656734 3.121146 45 H 4.425356 8.665438 12.604222 6.935215 7.928520 46 H 4.888329 7.435097 10.071072 3.955025 6.192968 47 H 6.764524 10.821430 14.447255 8.406766 9.666780 48 H 7.096620 9.885343 12.317136 6.198056 8.322931 6 7 8 9 10 6 N 0.000000 7 N 5.196865 0.000000 8 N 7.020204 2.251859 0.000000 9 N 7.587845 10.899690 12.985544 0.000000 10 C 3.202602 2.956072 4.401443 10.332775 0.000000 11 C 2.478809 4.453130 5.824370 10.006182 1.553662 12 C 3.569060 2.419770 3.593870 10.412214 1.543442 13 C 4.633877 3.283407 4.146979 11.750760 1.526396 14 C 2.979972 5.376271 6.881320 10.008122 2.538849 15 C 1.294650 4.923412 6.453339 8.843723 2.525640 16 C 5.502629 4.074003 4.242201 12.867455 2.558221 17 C 5.432869 3.604963 4.521737 12.105144 2.540123 18 C 1.375530 6.057560 7.807869 6.845226 4.386986 19 C 6.824589 4.961415 4.703397 14.151167 3.846313 20 C 6.767748 4.572162 4.958251 13.449886 3.829258 21 C 6.074593 2.197277 1.320427 12.458044 3.520219 22 C 2.308910 6.449979 7.897877 7.754129 4.738851 23 C 7.344029 5.144951 5.023191 14.389960 4.310597 24 C 2.447435 6.825142 8.736441 5.378926 5.500109 25 C 6.502238 1.320401 1.351911 12.047870 4.057652 26 C 3.733357 7.962937 9.781442 4.820109 6.772083 27 C 2.818190 6.717554 8.812266 4.821393 5.579944 28 C 4.863639 8.856530 10.763699 3.501652 7.873683 29 C 4.199519 7.751310 9.887943 3.502529 6.870917 30 C 5.054202 8.765528 10.816606 2.586377 7.920892 31 C 6.446895 9.916313 11.992718 1.159385 9.239876 32 H 3.318489 4.918603 5.905951 10.903432 2.133194 33 H 3.005810 2.714004 4.196862 9.441209 2.149737 34 H 3.967081 3.295058 3.911307 11.014219 2.193989 35 H 2.723917 5.314275 7.082712 9.199347 2.808061 36 H 4.011817 5.450739 6.766593 10.952962 2.749574 37 H 3.221168 6.383584 7.831419 10.052937 3.485283 38 H 3.783597 2.023950 4.125055 9.695244 1.926941 39 H 5.189712 3.555162 4.896740 11.385663 2.706321 40 H 7.566460 5.763442 5.183450 15.002328 4.704787 41 H 7.498228 5.181106 5.599331 13.839550 4.699082 42 H 6.377465 3.221550 2.147887 13.017113 3.914284 43 H 3.348119 7.279126 8.621776 7.725362 5.746818 44 H 7.233311 2.096517 2.143750 12.294026 4.891553 45 H 4.093859 8.312145 9.965530 5.620250 7.048634 46 H 2.435370 6.021692 8.175236 5.638785 4.817241 47 H 5.827336 9.777636 11.616660 3.482228 8.843054 48 H 4.826259 7.940478 10.142263 3.483925 7.210559 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889887 3.056806 0.000000 15 C 1.499975 2.873244 3.846980 2.481472 0.000000 16 C 3.167486 3.064724 1.389845 3.846014 4.482386 17 C 3.535975 3.650485 1.392162 3.571554 4.870061 18 C 3.659461 4.392084 5.858619 4.258254 2.213720 19 C 4.437391 4.369080 2.443070 4.857138 5.814399 20 C 4.710032 4.805342 2.431540 4.633012 6.124468 21 C 4.792803 2.523592 3.431261 5.994663 5.373545 22 C 3.902226 4.469661 6.135492 4.769059 2.429543 23 C 5.049239 5.067671 2.784220 5.160264 6.495627 24 C 4.918049 5.531483 6.989414 5.287771 3.573274 25 C 5.581918 3.463282 3.999573 6.491099 6.155237 26 C 6.147018 6.637388 8.274606 6.576703 4.716042 27 C 5.189021 5.829535 7.006394 5.292734 4.106066 28 C 7.332580 7.778726 9.374323 7.634704 5.959442 29 C 6.546996 7.099510 8.271466 6.555921 5.487784 30 C 7.508751 7.985188 9.377558 7.629892 6.286343 31 C 8.880338 9.313587 10.674620 8.927710 7.694920 32 H 1.090598 2.805000 2.629296 2.153865 2.109321 33 H 2.846182 1.088576 3.443639 4.165098 2.622151 34 H 2.715320 1.085590 2.893387 4.194101 3.009552 35 H 2.152047 4.156548 3.521507 1.086941 2.716859 36 H 2.163906 4.222395 2.681854 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727683 38 H 3.217064 2.425612 2.680737 3.752818 3.734851 39 H 3.713648 3.897886 2.124422 3.553959 4.883449 40 H 5.155268 5.039737 3.415726 5.649838 6.464264 41 H 5.584775 5.718850 3.413953 5.321950 6.973250 42 H 4.943219 2.859523 3.755253 6.230431 5.512328 43 H 4.933971 5.326179 7.128822 5.814198 3.485580 44 H 6.436499 4.442904 4.781819 7.211746 7.010094 45 H 6.334669 6.778322 8.536364 6.903472 4.844098 46 H 4.532830 5.264229 6.169608 4.508842 3.696783 47 H 8.270929 8.662810 10.352201 8.616739 6.853836 48 H 7.006266 7.557932 8.525005 6.865059 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615360 6.742380 0.000000 19 C 1.380260 2.780153 7.969867 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407102 4.184600 6.827411 4.135676 4.806598 22 C 6.628379 7.217784 1.368491 7.981913 8.490686 23 C 2.357925 2.380082 8.593442 1.383357 1.382146 24 C 7.882758 7.712198 1.466539 9.226649 9.080718 25 C 4.524144 4.141761 7.339654 5.119409 4.773086 26 C 9.087941 9.062176 2.503222 10.448877 10.429421 27 C 8.080592 7.490812 2.473506 9.369319 8.856307 28 C 10.278243 10.049340 3.768726 11.629354 11.426804 29 C 9.395694 8.652381 3.749719 10.665828 10.004931 30 C 10.421165 9.870806 4.258878 11.732891 11.239277 31 C 11.763397 11.084561 5.685850 13.059108 12.440952 32 H 2.761756 3.825375 4.306045 3.978366 4.790928 33 H 4.117378 4.453926 3.620373 5.440109 5.704637 34 H 2.948042 4.201847 4.640069 4.234938 5.203988 35 H 4.565111 3.785452 4.040202 5.581772 4.945759 36 H 3.392043 2.932267 5.317090 4.167115 3.785121 37 H 4.566467 4.565653 4.302546 5.519620 5.515041 38 H 3.951706 2.849638 4.889365 4.998418 4.158079 39 H 3.342594 1.079652 6.516066 3.859752 2.143161 40 H 2.146630 3.858968 8.634287 1.078866 3.402497 41 H 3.828435 2.159525 8.837026 3.390982 1.079585 42 H 3.347069 4.695068 7.056059 4.011905 5.209927 43 H 7.540475 8.249449 2.209884 8.885535 9.510647 44 H 5.392256 4.655809 8.078517 5.858957 5.169126 45 H 9.207788 9.451654 2.733430 10.575118 10.796492 46 H 7.322507 6.538640 2.658010 8.563291 7.889368 47 H 11.205103 11.073959 4.641720 12.566682 12.451510 48 H 9.735438 8.736721 4.614400 10.947482 10.051551 21 22 23 24 25 21 C 0.000000 22 C 6.789132 0.000000 23 C 4.762108 8.798590 0.000000 24 C 7.882190 2.532677 9.735011 0.000000 25 C 2.086167 7.653709 5.206240 8.108673 0.000000 26 C 8.907646 3.020792 11.032395 1.398810 9.207547 27 C 8.111459 3.764150 9.684023 1.398536 7.999534 28 C 9.985931 4.400318 12.127090 2.417286 10.082390 29 C 9.280281 4.943581 10.909291 2.417777 8.988135 30 C 10.159213 5.203886 12.076001 2.792550 9.986311 31 C 11.412250 6.607490 13.340244 4.219541 11.096465 32 H 4.768281 4.222754 4.825169 5.677406 5.909049 33 H 3.240019 3.777748 6.089208 4.646042 3.879410 34 H 2.643092 4.398633 5.188979 5.923288 4.126215 35 H 6.313829 4.841988 5.709874 4.819752 6.491903 36 H 5.974148 5.788543 4.302605 6.341010 6.424095 37 H 6.864555 4.693788 5.912119 5.331260 7.509907 38 H 3.744710 5.588003 5.046299 5.588217 3.223237 39 H 4.671418 7.182139 3.363702 7.315518 4.221527 40 H 4.585874 8.498529 2.156133 9.954770 5.815703 41 H 5.639078 9.353120 2.136565 9.739187 5.283308 42 H 1.077135 6.816048 4.893455 8.224442 3.142609 43 H 7.505031 1.076257 9.765647 2.938771 8.437292 44 H 3.126886 8.501789 5.732294 8.719261 1.077002 45 H 9.007684 2.723256 11.278552 2.156183 9.526644 46 H 7.524540 4.024158 8.780412 2.138874 7.309337 47 H 10.823521 5.059515 13.114783 3.397059 10.978024 48 H 9.645238 5.881633 11.057954 3.397750 9.138223 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405011 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115558 8.060043 7.489738 8.366108 33 H 5.697473 4.984036 6.802414 6.215221 7.030161 34 H 6.919423 6.431161 8.153788 7.742761 8.521766 35 H 6.168255 4.571799 7.093146 5.752138 6.919116 36 H 7.648413 6.265834 8.688127 7.493901 8.624613 37 H 6.513116 5.466414 7.587201 6.705936 7.675134 38 H 6.888441 5.279108 7.749995 6.355822 7.521709 39 H 8.694038 6.916203 9.573263 7.985590 9.262334 40 H 11.120165 10.203252 12.349177 11.527114 12.540342 41 H 11.113090 9.382160 12.035776 10.451006 11.738712 42 H 9.184583 8.609205 10.342338 9.833543 10.642223 43 H 2.912385 4.307189 4.245365 5.305694 5.284010 44 H 9.821005 8.469844 10.594100 9.349886 10.381426 45 H 1.080751 3.393687 2.125840 3.862989 3.379158 46 H 3.382621 1.079686 3.861644 2.141849 3.387870 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347374 3.321933 0.000000 34 H 9.890920 2.564464 1.773120 0.000000 35 H 8.154592 3.051489 4.236466 4.682864 0.000000 36 H 9.893365 2.504641 4.716473 4.516017 1.771004 37 H 8.972786 2.479600 4.892105 4.822745 1.768409 38 H 8.692903 4.021731 2.539359 3.480366 3.449259 39 H 10.407869 4.271532 4.487459 4.651995 3.446755 40 H 13.893058 4.515335 6.118425 4.701978 6.465992 41 H 12.875879 5.759303 6.552776 6.205852 5.491427 42 H 11.941590 4.685887 3.632954 2.541505 6.705539 43 H 6.617418 5.156685 4.593971 5.158952 5.900063 44 H 11.403706 6.843406 4.766236 5.174156 7.101241 45 H 4.570839 6.836189 5.865060 6.895710 6.652760 46 H 4.586158 5.541065 4.534859 5.966276 3.686427 47 H 2.666694 8.938640 7.669719 8.971524 8.119363 48 H 2.667234 8.011647 6.727863 8.300376 5.950390 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930598 4.789795 0.000000 39 H 3.049325 4.601039 2.388799 0.000000 40 H 4.991486 6.190298 5.969472 4.938538 0.000000 41 H 4.431840 6.197456 4.713952 2.494736 4.285381 42 H 6.209070 6.989454 4.556530 5.338206 4.226670 43 H 6.830712 5.667185 6.563031 8.233775 9.336163 44 H 7.100955 8.264486 3.740772 4.579049 6.583811 45 H 7.983017 6.760844 7.385035 9.195133 11.159208 46 H 5.409521 4.816180 4.412927 5.909706 9.447300 47 H 9.682684 8.515725 8.761902 10.623769 13.249882 48 H 7.714811 7.085967 6.473687 7.966019 11.864683 41 42 43 44 45 41 H 0.000000 42 H 6.128469 0.000000 43 H 10.391954 7.462596 0.000000 44 H 5.479782 4.155134 9.288952 0.000000 45 H 11.553215 9.164781 2.250795 10.217542 0.000000 46 H 8.368592 8.082325 4.773560 7.752191 4.281212 47 H 13.082183 11.134963 4.694808 11.497474 2.449593 48 H 10.391725 10.284503 6.323473 9.390685 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897521 0.0621769 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1220614453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0822388647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1277 778. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1841. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000587 -0.000003351 -0.000002033 2 9 0.000000369 -0.000003639 -0.000000964 3 9 0.000000182 -0.000000255 -0.000000821 4 8 -0.000000135 0.000001431 0.000000533 5 7 -0.000000666 -0.000001922 0.000003050 6 7 0.000000312 0.000000220 -0.000001368 7 7 -0.000001134 -0.000000331 0.000003944 8 7 -0.000001419 -0.000002604 0.000004890 9 7 -0.000000423 0.000005302 0.000000752 10 6 -0.000000055 -0.000000338 0.000000027 11 6 0.000000543 -0.000000702 -0.000001887 12 6 -0.000000184 -0.000001908 0.000001364 13 6 0.000000079 -0.000000340 -0.000000246 14 6 0.000000727 0.000001008 -0.000003253 15 6 0.000000542 -0.000001018 -0.000001879 16 6 0.000000273 -0.000001954 -0.000000708 17 6 -0.000000116 0.000001364 -0.000000052 18 6 0.000000352 -0.000000634 -0.000001298 19 6 0.000000245 -0.000001993 -0.000000895 20 6 0.000000039 0.000001405 -0.000000160 21 6 -0.000000548 -0.000003113 0.000003813 22 6 0.000000491 -0.000002482 -0.000001657 23 6 0.000000197 -0.000000272 -0.000000587 24 6 0.000000177 0.000000655 -0.000000869 25 6 -0.000001004 -0.000000313 0.000005496 26 6 0.000000225 0.000000005 -0.000000881 27 6 -0.000000027 0.000002567 -0.000000481 28 6 0.000000012 0.000001139 -0.000000270 29 6 -0.000000275 0.000003732 -0.000000067 30 6 -0.000000168 0.000003071 -0.000000083 31 6 -0.000000074 0.000004414 0.000000273 32 1 0.000000683 -0.000001918 -0.000002543 33 1 -0.000000346 -0.000001681 0.000001702 34 1 -0.000000061 -0.000003367 0.000000762 35 1 0.000000560 0.000002290 -0.000002735 36 1 0.000000778 0.000001327 -0.000003366 37 1 0.000001099 0.000000758 -0.000004639 38 1 -0.000000541 0.000001440 0.000001994 39 1 -0.000000198 0.000002644 0.000000403 40 1 0.000000456 -0.000003283 -0.000001227 41 1 -0.000000153 0.000002699 0.000000058 42 1 -0.000000600 -0.000004481 0.000003088 43 1 0.000000549 -0.000003435 -0.000001649 44 1 -0.000001564 0.000000360 0.000006350 45 1 0.000000370 -0.000001451 -0.000001268 46 1 0.000000005 0.000003057 -0.000000407 47 1 0.000000127 0.000000675 -0.000000495 48 1 -0.000000288 0.000005222 0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006350 RMS 0.000001917 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 0.000000063 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= -4.14D-11 DEPred=-4.47D-12 R= 9.26D+00 Trust test= 9.26D+00 RLast= 5.00D-05 DXMaxT set to 2.46D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00123 0.00219 0.00325 0.00418 0.00627 Eigenvalues --- 0.00752 0.00940 0.01381 0.01396 0.01591 Eigenvalues --- 0.01794 0.01859 0.01924 0.02107 0.02118 Eigenvalues --- 0.02180 0.02186 0.02193 0.02223 0.02228 Eigenvalues --- 0.02233 0.02244 0.02256 0.02262 0.02285 Eigenvalues --- 0.02301 0.02315 0.02319 0.02331 0.02406 Eigenvalues --- 0.02520 0.02539 0.02688 0.03054 0.03969 Eigenvalues --- 0.04816 0.04950 0.05292 0.05552 0.05668 Eigenvalues --- 0.05729 0.05752 0.05986 0.06251 0.06543 Eigenvalues --- 0.07812 0.08253 0.08646 0.09314 0.12851 Eigenvalues --- 0.15143 0.15311 0.15670 0.15976 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16017 Eigenvalues --- 0.16042 0.16055 0.16114 0.16917 0.17048 Eigenvalues --- 0.18327 0.19242 0.20037 0.21965 0.22210 Eigenvalues --- 0.22790 0.23009 0.23208 0.24018 0.24155 Eigenvalues --- 0.24515 0.24635 0.24768 0.24985 0.25091 Eigenvalues --- 0.25201 0.25621 0.25965 0.26620 0.27666 Eigenvalues --- 0.28323 0.29283 0.29633 0.30409 0.31731 Eigenvalues --- 0.32639 0.33356 0.33943 0.34812 0.34958 Eigenvalues --- 0.34986 0.35068 0.35288 0.35366 0.35897 Eigenvalues --- 0.35934 0.35961 0.35975 0.36035 0.36084 Eigenvalues --- 0.36152 0.36286 0.36374 0.36507 0.36634 Eigenvalues --- 0.37870 0.41506 0.42236 0.42921 0.43375 Eigenvalues --- 0.44158 0.45198 0.45773 0.46211 0.47002 Eigenvalues --- 0.47208 0.47396 0.48092 0.48204 0.48314 Eigenvalues --- 0.48659 0.49493 0.50976 0.51758 0.52783 Eigenvalues --- 0.53639 0.54173 0.56574 0.57513 0.61118 Eigenvalues --- 0.65213 0.66634 1.28865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.01113995D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11030 0.88970 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 -0.00000 0.00000 -0.00000 3.23323 R3 2.55603 0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53146 0.00000 -0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 -0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 0.00000 -0.00000 1.83605 R7 2.55127 0.00000 -0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 -0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 -0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 -0.00000 0.00000 -0.00000 2.93600 R17 2.91668 0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 0.00000 2.88447 R19 2.88377 0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 -0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 -0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 -0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 -0.00000 -0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 0.00000 -0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 -0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 -0.00000 0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 -0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 -0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 -0.00000 0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 0.00000 2.61172 R46 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.965818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573192 2.602388 2 9 0 -3.555960 -0.942245 1.735051 3 9 0 -6.925349 -0.954846 -1.503783 4 8 0 -0.782272 0.312662 -1.216049 5 7 0 -2.180262 1.986194 0.808026 6 7 0 1.562380 -1.045282 0.237843 7 7 0 -1.971430 2.726858 -0.301258 8 7 0 -3.793146 3.458442 0.801920 9 7 0 8.655564 0.780456 -1.744283 10 6 0 -1.502346 -0.185911 -0.116576 11 6 0 -0.864625 -1.548219 0.272388 12 6 0 -1.373787 0.812789 1.053161 13 6 0 -2.968285 -0.396087 -0.486351 14 6 0 -0.773476 -2.475667 -0.936038 15 6 0 0.490707 -1.367178 0.889009 16 6 0 -3.929217 -0.766689 0.446888 17 6 0 -3.407854 -0.222491 -1.795839 18 6 0 2.654871 -0.936553 1.066533 19 6 0 -5.260995 -0.960844 0.140639 20 6 0 -4.735433 -0.407303 -2.156514 21 6 0 -3.275387 2.425755 1.441458 22 6 0 2.395057 -1.185997 2.386776 23 6 0 -5.638983 -0.773564 -1.176831 24 6 0 3.951072 -0.572954 0.484817 25 6 0 -2.963662 3.596879 -0.256596 26 6 0 5.120252 -0.544706 1.252208 27 6 0 4.025828 -0.245063 -0.872682 28 6 0 6.330426 -0.196279 0.684974 29 6 0 5.231494 0.104063 -1.451111 30 6 0 6.392589 0.130832 -0.673638 31 6 0 7.641055 0.489417 -1.264447 32 1 0 -1.520562 -1.988219 1.024419 33 1 0 -0.330036 1.111101 1.134353 34 1 0 -1.696937 0.379140 1.994452 35 1 0 -0.096413 -2.052530 -1.673589 36 1 0 -1.753607 -2.609449 -1.390738 37 1 0 -0.395719 -3.450324 -0.632505 38 1 0 -1.018350 1.250841 -1.305943 39 1 0 -2.679199 0.058477 -2.541337 40 1 0 -5.972366 -1.243621 0.900863 41 1 0 -5.069657 -0.271766 -3.174074 42 1 0 -3.644134 1.973928 2.347052 43 1 0 3.069481 -1.163994 3.225226 44 1 0 -3.084407 4.355379 -1.011600 45 1 0 5.089828 -0.802559 2.301308 46 1 0 3.122169 -0.267580 -1.463117 47 1 0 7.229050 -0.178225 1.284232 48 1 0 5.281130 0.356940 -2.500304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430253 0.000000 3 F 8.720030 4.673647 0.000000 4 O 4.523477 4.239944 6.279073 0.000000 5 N 4.942824 3.365661 6.042352 2.975225 0.000000 6 N 2.557727 5.333822 8.665044 3.074933 4.849982 7 N 5.855511 4.485488 6.288269 2.842407 1.350076 8 N 7.009360 4.504779 5.882522 4.799322 2.183792 9 N 9.330046 12.813851 15.679093 9.464175 11.197464 10 C 3.789018 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122478 6.343441 2.384346 3.809184 12 C 3.545658 2.882186 6.362573 2.397776 1.444774 13 C 4.969489 2.361837 4.123801 2.411106 2.823412 14 C 3.953872 4.150701 6.362450 2.802367 4.992896 15 C 1.743992 4.155944 7.803420 2.978861 4.287860 16 C 5.207839 1.352592 3.580129 3.719357 3.281406 17 C 6.196309 3.606545 3.604776 2.741573 3.628414 18 C 2.534032 6.246709 9.919045 4.310994 5.655774 19 C 6.517450 2.334446 2.339707 4.849885 4.315247 20 C 7.349437 4.101414 2.349807 4.126779 4.587616 21 C 5.786429 3.392394 5.781446 4.212259 1.339309 22 C 1.710950 5.991558 10.102467 5.032072 5.786950 23 C 7.459575 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619383 11.063313 5.107035 6.651839 25 C 6.974172 4.992105 6.161870 4.057720 2.083613 26 C 4.695260 8.698725 12.363664 6.455011 7.739525 27 C 4.961882 8.047971 10.992286 4.852503 6.805795 28 C 6.066075 9.969943 13.456658 7.379932 8.786930 29 C 6.276551 9.405623 12.202987 6.021973 7.973722 30 C 6.749781 10.292080 13.387879 7.197633 8.895588 31 C 8.172932 11.679888 14.639785 8.425321 10.148584 32 H 2.789927 2.396227 6.055690 3.295273 4.034599 33 H 3.242051 3.870872 7.397705 2.523175 2.072586 34 H 3.183088 2.295498 6.430665 3.338914 2.055196 35 H 4.383780 4.981970 6.918678 2.504771 5.178043 36 H 4.821768 3.974746 5.431151 3.084273 5.112390 37 H 3.909438 4.677917 7.044331 3.827533 5.900462 38 H 5.133305 4.527332 6.308473 0.971594 2.521834 39 H 6.389702 4.478577 4.486996 2.327945 3.896571 40 H 6.934930 2.574047 2.602669 5.817251 4.982006 41 H 8.297133 5.180765 2.588447 4.749430 5.413327 42 H 5.647108 2.981004 5.845769 4.862689 2.124069 43 H 2.443400 6.794576 11.059108 6.061472 6.582274 44 H 7.928057 5.985923 6.572182 4.656735 3.121146 45 H 4.425356 8.665438 12.604221 6.935206 7.928508 46 H 4.888331 7.435110 10.071077 3.955046 6.193009 47 H 6.764523 10.821432 14.447254 8.406762 9.666780 48 H 7.096621 9.885356 12.317141 6.198074 8.322974 6 7 8 9 10 6 N 0.000000 7 N 5.196872 0.000000 8 N 7.020212 2.251859 0.000000 9 N 7.587845 10.899715 12.985575 0.000000 10 C 3.202605 2.956073 4.401444 10.332784 0.000000 11 C 2.478809 4.453130 5.824371 10.006183 1.553662 12 C 3.569068 2.419770 3.593870 10.412234 1.543442 13 C 4.633879 3.283408 4.146979 11.750766 1.526396 14 C 2.979970 5.376272 6.881319 10.008116 2.538849 15 C 1.294650 4.923412 6.453340 8.843723 2.525640 16 C 5.502632 4.074005 4.242203 12.867462 2.558221 17 C 5.432870 3.604962 4.521733 12.105148 2.540123 18 C 1.375530 6.057564 7.807876 6.845226 4.386988 19 C 6.824591 4.961418 4.703399 14.151172 3.846313 20 C 6.767748 4.572161 4.958247 13.449889 3.829258 21 C 6.074601 2.197277 1.320427 12.458072 3.520219 22 C 2.308910 6.449974 7.897876 7.754129 4.738850 23 C 7.344029 5.144952 5.023190 14.389963 4.310597 24 C 2.447435 6.825152 8.736454 5.378926 5.500113 25 C 6.502245 1.320401 1.351911 12.047899 4.057653 26 C 3.733358 7.962935 9.781442 4.820109 6.772083 27 C 2.818189 6.717584 8.812298 4.821393 5.579956 28 C 4.863640 8.856534 10.763707 3.501652 7.873685 29 C 4.199518 7.751344 9.887980 3.502529 6.870929 30 C 5.054202 8.765548 10.816630 2.586377 7.920900 31 C 6.446896 9.916337 11.992745 1.159385 9.239884 32 H 3.318489 4.918603 5.905951 10.903431 2.133194 33 H 3.005821 2.714004 4.196862 9.441233 2.149738 34 H 3.967090 3.295058 3.911307 11.014240 2.193989 35 H 2.723916 5.314276 7.082710 9.199343 2.808061 36 H 4.011816 5.450742 6.766592 10.952958 2.749575 37 H 3.221162 6.383585 7.831419 10.052923 3.485283 38 H 3.783600 2.023951 4.125055 9.695257 1.926941 39 H 5.189713 3.555158 4.896735 11.385666 2.706321 40 H 7.566462 5.763445 5.183453 15.002334 4.704786 41 H 7.498228 5.181103 5.599326 13.839551 4.699082 42 H 6.377475 3.221550 2.147887 13.017141 3.914284 43 H 3.348119 7.279120 8.621773 7.725363 5.746815 44 H 7.233317 2.096517 2.143750 12.294056 4.891553 45 H 4.093860 8.312129 9.965517 5.620250 7.048629 46 H 2.435370 6.021738 8.175281 5.638785 4.817259 47 H 5.827337 9.777633 11.616660 3.482228 8.843053 48 H 4.826259 7.940525 10.142312 3.483926 7.210575 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889888 3.056805 0.000000 15 C 1.499975 2.873246 3.846981 2.481472 0.000000 16 C 3.167485 3.064725 1.389845 3.846010 4.482387 17 C 3.535977 3.650484 1.392163 3.571555 4.870062 18 C 3.659461 4.392090 5.858620 4.258253 2.213720 19 C 4.437391 4.369080 2.443070 4.857134 5.814400 20 C 4.710033 4.805341 2.431540 4.633012 6.124469 21 C 4.792804 2.523592 3.431261 5.994663 5.373547 22 C 3.902226 4.469660 6.135491 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160261 6.495628 24 C 4.918049 5.531494 6.989417 5.287769 3.573274 25 C 5.581919 3.463282 3.999574 6.491100 6.155237 26 C 6.147019 6.637390 8.274606 6.576705 4.716042 27 C 5.189021 5.829560 7.006402 5.292724 4.106066 28 C 7.332580 7.778732 9.374324 7.634704 5.959442 29 C 6.546996 7.099536 8.271474 6.555911 5.487784 30 C 7.508751 7.985205 9.377563 7.629887 6.286344 31 C 8.880339 9.313606 10.674626 8.927704 7.694920 32 H 1.090598 2.804998 2.629298 2.153865 2.109321 33 H 2.846182 1.088576 3.443639 4.165100 2.622152 34 H 2.715320 1.085590 2.893387 4.194100 3.009555 35 H 2.152047 4.156549 3.521503 1.086941 2.716860 36 H 2.163905 4.222395 2.681852 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727683 38 H 3.217064 2.425612 2.680737 3.752820 3.734849 39 H 3.713650 3.897885 2.124422 3.553963 4.883449 40 H 5.155267 5.039737 3.415726 5.649832 6.464266 41 H 5.584776 5.718849 3.413953 5.321951 6.973251 42 H 4.943220 2.859523 3.755252 6.230429 5.512331 43 H 4.933971 5.326177 7.128821 5.814200 3.485580 44 H 6.436499 4.442905 4.781820 7.211747 7.010094 45 H 6.334670 6.778314 8.536360 6.903479 4.844099 46 H 4.532829 5.264264 6.169620 4.508825 3.696783 47 H 8.270930 8.662811 10.352201 8.616742 6.853836 48 H 7.006266 7.557965 8.525016 6.865045 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615363 6.742380 0.000000 19 C 1.380260 2.780153 7.969869 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407104 4.184597 6.827418 4.135677 4.806595 22 C 6.628381 7.217783 1.368491 7.981915 8.490686 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882761 7.712199 1.466539 9.226652 9.080718 25 C 4.524147 4.141759 7.339659 5.119412 4.773084 26 C 9.087942 9.062174 2.503222 10.448878 10.429420 27 C 8.080600 7.490818 2.473507 9.369325 8.856311 28 C 10.278245 10.049339 3.768726 11.629356 11.426803 29 C 9.395703 8.652387 3.749720 10.665835 10.004935 30 C 10.421171 9.870808 4.258878 11.732896 11.239279 31 C 11.763403 11.084565 5.685850 13.059113 12.440955 32 H 2.761756 3.825379 4.306044 3.978367 4.790932 33 H 4.117378 4.453926 3.620381 5.440109 5.704636 34 H 2.948042 4.201845 4.640077 4.234937 5.203986 35 H 4.565106 3.785449 4.040203 5.581766 4.945755 36 H 3.392037 2.932270 5.317089 4.167108 3.785122 37 H 4.566464 4.565655 4.302543 5.519617 5.515043 38 H 3.951707 2.849638 4.889364 4.998419 4.158079 39 H 3.342594 1.079652 6.516065 3.859752 2.143161 40 H 2.146630 3.858968 8.634290 1.078866 3.402497 41 H 3.828435 2.159525 8.837026 3.390982 1.079585 42 H 3.347069 4.695065 7.056068 4.011905 5.209923 43 H 7.540476 8.249448 2.209884 8.885538 9.510646 44 H 5.392260 4.655808 8.078520 5.858961 5.169125 45 H 9.207787 9.451650 2.733430 10.575117 10.796489 46 H 7.322518 6.538649 2.658010 8.563299 7.889375 47 H 11.205104 11.073956 4.641720 12.566683 12.451508 48 H 9.735449 8.736730 4.614400 10.947490 10.051557 21 22 23 24 25 21 C 0.000000 22 C 6.789132 0.000000 23 C 4.762107 8.798591 0.000000 24 C 7.882204 2.532677 9.735013 0.000000 25 C 2.086167 7.653705 5.206241 8.108684 0.000000 26 C 8.907649 3.020791 11.032395 1.398810 9.207545 27 C 8.111489 3.764151 9.684028 1.398536 7.999566 28 C 9.985939 4.400318 12.127091 2.417286 10.082395 29 C 9.280315 4.943582 10.909296 2.417778 8.988171 30 C 10.159236 5.203886 12.076004 2.792551 9.986333 31 C 11.412276 6.607490 13.340248 4.219541 11.096491 32 H 4.768280 4.222754 4.825171 5.677405 5.909049 33 H 3.240019 3.777745 6.089208 4.646055 3.879409 34 H 2.643092 4.398635 5.188978 5.923301 4.126215 35 H 6.313828 4.841990 5.709869 4.819751 6.491903 36 H 5.974147 5.788544 4.302602 6.341008 6.424097 37 H 6.864554 4.693790 5.912119 5.331253 7.509907 38 H 3.744710 5.587996 5.046299 5.588221 3.223238 39 H 4.671414 7.182137 3.363702 7.315518 4.221523 40 H 4.585876 8.498532 2.156133 9.954774 5.815707 41 H 5.639074 9.353119 2.136565 9.739187 5.283305 42 H 1.077135 6.816050 4.893453 8.224457 3.142609 43 H 7.505030 1.076257 9.765648 2.938771 8.437287 44 H 3.126886 8.501784 5.732296 8.719271 1.077002 45 H 9.007673 2.723255 11.278550 2.156183 9.526628 46 H 7.524582 4.024159 8.780419 2.138874 7.309383 47 H 10.823522 5.059515 13.114783 3.397059 10.978021 48 H 9.645282 5.881634 11.057960 3.397750 9.138273 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115557 8.060043 7.489737 8.366107 33 H 5.697475 4.984067 6.802422 6.215253 7.030182 34 H 6.919428 6.431184 8.153797 7.742786 8.521784 35 H 6.168259 4.571790 7.093148 5.752129 6.919113 36 H 7.648416 6.265826 8.688127 7.493893 8.624609 37 H 6.513117 5.466394 7.587199 6.705916 7.675122 38 H 6.888437 5.279127 7.749995 6.355842 7.521719 39 H 8.694035 6.916208 9.573261 7.985595 9.262336 40 H 11.120166 10.203258 12.349180 11.527121 12.540347 41 H 11.113088 9.382163 12.035774 10.451008 11.738712 42 H 9.184588 8.609235 10.342348 9.833576 10.642246 43 H 2.912384 4.307190 4.245364 5.305695 5.284011 44 H 9.821002 8.469876 10.594104 9.349923 10.381448 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079686 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347396 3.321931 0.000000 34 H 9.890939 2.564462 1.773120 0.000000 35 H 8.154588 3.051489 4.236470 4.682865 0.000000 36 H 9.893361 2.504640 4.716475 4.516015 1.771004 37 H 8.972773 2.479600 4.892106 4.822745 1.768409 38 H 8.692916 4.021730 2.539359 3.480366 3.449260 39 H 10.407872 4.271536 4.487458 4.651994 3.446754 40 H 13.893064 4.515335 6.118425 4.701977 6.465985 41 H 12.875880 5.759308 6.552776 6.205850 5.491423 42 H 11.941616 4.685886 3.632954 2.541505 6.705538 43 H 6.617418 5.156685 4.593966 5.158954 5.900066 44 H 11.403733 6.843407 4.766236 5.174156 7.101241 45 H 4.570839 6.836190 5.865050 6.895706 6.652769 46 H 4.586158 5.541064 4.534902 5.966307 3.686409 47 H 2.666694 8.938640 7.669720 8.971528 8.119368 48 H 2.667234 8.011645 6.727903 8.300407 5.950376 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930602 4.789796 0.000000 39 H 3.049332 4.601044 2.388797 0.000000 40 H 4.991478 6.190295 5.969473 4.938538 0.000000 41 H 4.431844 6.197459 4.713951 2.494736 4.285381 42 H 6.209067 6.989454 4.556530 5.338202 4.226671 43 H 6.830713 5.667187 6.563024 8.233772 9.336167 44 H 7.100958 8.264487 3.740773 4.579046 6.583816 45 H 7.983023 6.760854 7.385022 9.195128 11.159208 46 H 5.409508 4.816151 4.412959 5.909715 9.447308 47 H 9.682687 8.515727 8.761897 10.623765 13.249884 48 H 7.714799 7.085940 6.473717 7.966028 11.864692 41 42 43 44 45 41 H 0.000000 42 H 6.128465 0.000000 43 H 10.391953 7.462598 0.000000 44 H 5.479779 4.155134 9.288945 0.000000 45 H 11.553211 9.164773 2.250792 10.217524 0.000000 46 H 8.368597 8.082364 4.773562 7.752239 4.281213 47 H 13.082180 11.134967 4.694807 11.497469 2.449593 48 H 10.391729 10.284544 6.323474 9.390738 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621768 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1216673515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0818447729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1294 810. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3335 2928. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000605 -0.000003364 -0.000002035 2 9 0.000000359 -0.000003622 -0.000000957 3 9 0.000000210 -0.000000251 -0.000000800 4 8 -0.000000197 0.000001440 0.000000571 5 7 -0.000000602 -0.000001888 0.000003019 6 7 0.000000312 0.000000197 -0.000001386 7 7 -0.000001058 -0.000000323 0.000003971 8 7 -0.000001302 -0.000002471 0.000005012 9 7 -0.000000366 0.000005339 0.000000724 10 6 -0.000000016 -0.000000339 -0.000000009 11 6 0.000000540 -0.000000705 -0.000001899 12 6 -0.000000239 -0.000001881 0.000001352 13 6 0.000000079 -0.000000331 -0.000000233 14 6 0.000000731 0.000001024 -0.000003256 15 6 0.000000509 -0.000001034 -0.000001858 16 6 0.000000260 -0.000001949 -0.000000700 17 6 -0.000000109 0.000001345 -0.000000042 18 6 0.000000344 -0.000000605 -0.000001289 19 6 0.000000285 -0.000001979 -0.000000876 20 6 0.000000044 0.000001408 -0.000000156 21 6 -0.000000686 -0.000003122 0.000003748 22 6 0.000000508 -0.000002501 -0.000001659 23 6 0.000000140 -0.000000272 -0.000000628 24 6 0.000000187 0.000000648 -0.000000869 25 6 -0.000001122 -0.000000488 0.000005432 26 6 0.000000242 -0.000000010 -0.000000887 27 6 -0.000000009 0.000002578 -0.000000480 28 6 0.000000053 0.000001158 -0.000000417 29 6 -0.000000179 0.000003771 -0.000000015 30 6 -0.000000102 0.000003091 -0.000000078 31 6 -0.000000299 0.000004334 0.000000385 32 1 0.000000685 -0.000001931 -0.000002552 33 1 -0.000000349 -0.000001680 0.000001698 34 1 -0.000000041 -0.000003367 0.000000758 35 1 0.000000561 0.000002291 -0.000002723 36 1 0.000000770 0.000001330 -0.000003367 37 1 0.000001102 0.000000757 -0.000004632 38 1 -0.000000519 0.000001441 0.000001977 39 1 -0.000000194 0.000002626 0.000000394 40 1 0.000000442 -0.000003272 -0.000001232 41 1 -0.000000143 0.000002691 0.000000057 42 1 -0.000000586 -0.000004491 0.000003096 43 1 0.000000550 -0.000003441 -0.000001655 44 1 -0.000001559 0.000000355 0.000006356 45 1 0.000000364 -0.000001481 -0.000001272 46 1 -0.000000011 0.000003080 -0.000000400 47 1 0.000000104 0.000000652 -0.000000513 48 1 -0.000000300 0.000005245 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006356 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000021 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= -4.55D-13 DEPred=-1.97D-11 R= 2.31D-02 Trust test= 2.31D-02 RLast= 4.15D-05 DXMaxT set to 1.23D-01 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00139 0.00250 0.00295 0.00384 0.00637 Eigenvalues --- 0.00750 0.00946 0.01358 0.01390 0.01592 Eigenvalues --- 0.01780 0.01863 0.01927 0.02108 0.02118 Eigenvalues --- 0.02180 0.02185 0.02193 0.02223 0.02227 Eigenvalues --- 0.02231 0.02243 0.02256 0.02261 0.02285 Eigenvalues --- 0.02301 0.02315 0.02319 0.02332 0.02407 Eigenvalues --- 0.02512 0.02538 0.02652 0.03067 0.03965 Eigenvalues --- 0.04648 0.04936 0.05258 0.05555 0.05670 Eigenvalues --- 0.05744 0.05752 0.05994 0.06207 0.06567 Eigenvalues --- 0.07761 0.08240 0.08681 0.09345 0.12813 Eigenvalues --- 0.14848 0.15339 0.15643 0.15978 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16018 Eigenvalues --- 0.16042 0.16056 0.16107 0.16846 0.17058 Eigenvalues --- 0.18313 0.19200 0.20018 0.21960 0.22196 Eigenvalues --- 0.22705 0.22992 0.23213 0.23992 0.24145 Eigenvalues --- 0.24459 0.24621 0.24796 0.24988 0.25098 Eigenvalues --- 0.25175 0.25694 0.25981 0.26577 0.27682 Eigenvalues --- 0.28381 0.29262 0.29605 0.30214 0.31809 Eigenvalues --- 0.32639 0.33341 0.33954 0.34808 0.34959 Eigenvalues --- 0.34990 0.35059 0.35285 0.35381 0.35893 Eigenvalues --- 0.35933 0.35960 0.35971 0.36036 0.36084 Eigenvalues --- 0.36152 0.36250 0.36375 0.36498 0.36625 Eigenvalues --- 0.37902 0.41549 0.42232 0.42926 0.43422 Eigenvalues --- 0.44002 0.45095 0.45550 0.46201 0.46957 Eigenvalues --- 0.47186 0.47368 0.48098 0.48178 0.48292 Eigenvalues --- 0.48652 0.49511 0.50998 0.51391 0.52292 Eigenvalues --- 0.53641 0.54029 0.56187 0.57516 0.60861 Eigenvalues --- 0.65048 0.66468 1.28896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-9.81003272D-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= 1.39019542D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 -0.00000 0.00000 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-3.13887 -0.00000 0.00000 -0.00000 -0.00000 -3.13887 D102 0.00940 -0.00000 0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 0.00000 0.00000 -0.00000 -0.00000 -3.13205 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.102755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573169 2.602394 2 9 0 -3.555965 -0.942262 1.735045 3 9 0 -6.925341 -0.954855 -1.503801 4 8 0 -0.782271 0.312675 -1.216036 5 7 0 -2.180276 1.986194 0.808038 6 7 0 1.562384 -1.045278 0.237844 7 7 0 -1.971435 2.726866 -0.301239 8 7 0 -3.793170 3.458432 0.801922 9 7 0 8.655572 0.780422 -1.744298 10 6 0 -1.502347 -0.185905 -0.116569 11 6 0 -0.864622 -1.548212 0.272392 12 6 0 -1.373798 0.812791 1.053173 13 6 0 -2.968284 -0.396085 -0.486351 14 6 0 -0.773471 -2.475657 -0.936035 15 6 0 0.490710 -1.367168 0.889013 16 6 0 -3.929218 -0.766698 0.446882 17 6 0 -3.407849 -0.222481 -1.795839 18 6 0 2.654874 -0.936544 1.066533 19 6 0 -5.260994 -0.960858 0.140627 20 6 0 -4.735426 -0.407296 -2.156520 21 6 0 -3.275411 2.425744 1.441460 22 6 0 2.395060 -1.185977 2.386778 23 6 0 -5.638978 -0.773569 -1.176843 24 6 0 3.951077 -0.572953 0.484814 25 6 0 -2.963672 3.596883 -0.256582 26 6 0 5.120255 -0.544696 1.252207 27 6 0 4.025834 -0.245080 -0.872689 28 6 0 6.330431 -0.196278 0.684969 29 6 0 5.231501 0.104037 -1.451121 30 6 0 6.392596 0.130815 -0.673648 31 6 0 7.641062 0.489391 -1.264460 32 1 0 -1.520557 -1.988216 1.024423 33 1 0 -0.330049 1.111107 1.134372 34 1 0 -1.696952 0.379138 1.994460 35 1 0 -0.096413 -2.052515 -1.673588 36 1 0 -1.753603 -2.609444 -1.390734 37 1 0 -0.395708 -3.450312 -0.632505 38 1 0 -1.018350 1.250855 -1.305926 39 1 0 -2.679192 0.058496 -2.541332 40 1 0 -5.972366 -1.243644 0.900846 41 1 0 -5.069648 -0.271752 -3.174080 42 1 0 -3.644165 1.973910 2.347047 43 1 0 3.069484 -1.163969 3.225228 44 1 0 -3.084413 4.355387 -1.011582 45 1 0 5.089830 -0.802535 2.301309 46 1 0 3.122176 -0.267604 -1.463125 47 1 0 7.229053 -0.178217 1.284227 48 1 0 5.281139 0.356901 -2.500318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523467 4.239944 6.279073 0.000000 5 N 4.942815 3.365667 6.042352 2.975224 0.000000 6 N 2.557727 5.333828 8.665044 3.074933 4.849994 7 N 5.855497 4.485497 6.288276 2.842408 1.350076 8 N 7.009353 4.504785 5.882513 4.799318 2.183792 9 N 9.330047 12.813864 15.679091 9.464182 11.197495 10 C 3.789012 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122476 6.343442 2.384345 3.809184 12 C 3.545648 2.882189 6.362572 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411107 2.823412 14 C 3.953877 4.150692 6.362445 2.802370 4.992896 15 C 1.743993 4.155947 7.803421 2.978856 4.287862 16 C 5.207841 1.352592 3.580129 3.719357 3.281409 17 C 6.196308 3.606545 3.604776 2.741573 3.628410 18 C 2.534032 6.246716 9.919047 4.310990 5.655784 19 C 6.517454 2.334446 2.339708 4.849885 4.315250 20 C 7.349438 4.101414 2.349807 4.126779 4.587613 21 C 5.786424 3.392398 5.781437 4.212255 1.339309 22 C 1.710950 5.991565 10.102470 5.032063 5.786950 23 C 7.459578 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619392 11.063314 5.107035 6.651856 25 C 6.974161 4.992116 6.161874 4.057719 2.083613 26 C 4.695260 8.698735 12.363665 6.455008 7.739538 27 C 4.961882 8.047982 10.992285 4.852510 6.805823 28 C 6.066075 9.969953 13.456658 7.379931 8.786948 29 C 6.276552 9.405635 12.202986 6.021981 7.973754 30 C 6.749781 10.292092 13.387878 7.197637 8.895614 31 C 8.172932 11.679901 14.639783 8.425326 10.148613 32 H 2.789929 2.396224 6.055695 3.295273 4.034598 33 H 3.242035 3.870874 7.397705 2.523176 2.072586 34 H 3.183085 2.295500 6.430663 3.338914 2.055196 35 H 4.383785 4.981962 6.918667 2.504771 5.178042 36 H 4.821771 3.974733 5.431145 3.084280 5.112390 37 H 3.909446 4.677909 7.044329 3.827534 5.900462 38 H 5.133291 4.527334 6.308476 0.971594 2.521832 39 H 6.389699 4.478577 4.486996 2.327945 3.896565 40 H 6.934936 2.574047 2.602669 5.817251 4.982010 41 H 8.297134 5.180765 2.588447 4.749430 5.413322 42 H 5.647108 2.981003 5.845751 4.862684 2.124070 43 H 2.443400 6.794584 11.059113 6.061462 6.582272 44 H 7.928044 5.985934 6.572190 4.656734 3.121147 45 H 4.425356 8.665446 12.604222 6.935199 7.928512 46 H 4.888331 7.435121 10.071076 3.955058 6.193043 47 H 6.764523 10.821443 14.447254 8.406760 9.666794 48 H 7.096621 9.885369 12.317139 6.198086 8.323011 6 7 8 9 10 6 N 0.000000 7 N 5.196880 0.000000 8 N 7.020223 2.251859 0.000000 9 N 7.587845 10.899741 12.985613 0.000000 10 C 3.202610 2.956075 4.401440 10.332794 0.000000 11 C 2.478809 4.453132 5.824369 10.006182 1.553662 12 C 3.569082 2.419770 3.593870 10.412260 1.543442 13 C 4.633881 3.283413 4.146973 11.750772 1.526396 14 C 2.979965 5.376275 6.881314 10.008107 2.538849 15 C 1.294650 4.923411 6.453342 8.843723 2.525640 16 C 5.502635 4.074014 4.242203 12.867470 2.558221 17 C 5.432870 3.604963 4.521720 12.105148 2.540123 18 C 1.375531 6.057567 7.807887 6.845226 4.386990 19 C 6.824593 4.961426 4.703397 14.151177 3.846314 20 C 6.767748 4.572164 4.958233 13.449886 3.829258 21 C 6.074615 2.197277 1.320427 12.458110 3.520215 22 C 2.308910 6.449966 7.897879 7.754130 4.738847 23 C 7.344030 5.144958 5.023181 14.389964 4.310597 24 C 2.447435 6.825162 8.736474 5.378926 5.500118 25 C 6.502253 1.320401 1.351911 12.047929 4.057654 26 C 3.733358 7.962939 9.781458 4.820109 6.772085 27 C 2.818189 6.717608 8.812329 4.821393 5.579965 28 C 4.863640 8.856543 10.763729 3.501652 7.873689 29 C 4.199518 7.751371 9.888016 3.502529 6.870940 30 C 5.054202 8.765568 10.816661 2.586377 7.920908 31 C 6.446896 9.916360 11.992781 1.159385 9.239893 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005837 2.714002 4.196863 9.441265 2.149738 34 H 3.967106 3.295058 3.911308 11.014268 2.193989 35 H 2.723914 5.314277 7.082704 9.199336 2.808059 36 H 4.011813 5.450748 6.766586 10.952950 2.749576 37 H 3.221152 6.383587 7.831416 10.052904 3.485283 38 H 3.783601 2.023951 4.125051 9.695269 1.926941 39 H 5.189712 3.555156 4.896719 11.385664 2.706322 40 H 7.566464 5.763455 5.183454 15.002341 4.704786 41 H 7.498227 5.181104 5.599309 13.839545 4.699082 42 H 6.377490 3.221550 2.147887 13.017183 3.914279 43 H 3.348119 7.279109 8.621775 7.725363 5.746812 44 H 7.233323 2.096517 2.143750 12.294084 4.891555 45 H 4.093860 8.312124 9.965525 5.620250 7.048629 46 H 2.435370 6.021769 8.175315 5.638785 4.817272 47 H 5.827337 9.777638 11.616679 3.482228 8.843057 48 H 4.826259 7.940561 10.142354 3.483926 7.210588 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846003 4.482388 17 C 3.535979 3.650482 1.392163 3.571556 4.870062 18 C 3.659461 4.392101 5.858622 4.258251 2.213720 19 C 4.437390 4.369081 2.443070 4.857127 5.814402 20 C 4.710035 4.805339 2.431539 4.633011 6.124469 21 C 4.792802 2.523592 3.431254 5.994658 5.373551 22 C 3.902226 4.469661 6.135491 4.769062 2.429543 23 C 5.049240 5.067669 2.784220 5.160257 6.495629 24 C 4.918049 5.531510 6.989420 5.287764 3.573274 25 C 5.581920 3.463283 3.999576 6.491100 6.155237 26 C 6.147019 6.637402 8.274607 6.576703 4.716042 27 C 5.189020 5.829585 7.006408 5.292714 4.106066 28 C 7.332580 7.778749 9.374327 7.634700 5.959442 29 C 6.546996 7.099563 8.271480 6.555900 5.487784 30 C 7.508751 7.985228 9.377567 7.629879 6.286344 31 C 8.880339 9.313630 10.674631 8.927696 7.694920 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443639 4.165103 2.622154 34 H 2.715321 1.085590 2.893385 4.194100 3.009562 35 H 2.152047 4.156551 3.521496 1.086941 2.716862 36 H 2.163905 4.222395 2.681849 1.088718 3.431826 37 H 2.157940 4.687453 3.995974 1.088480 2.727681 38 H 3.217063 2.425611 2.680739 3.752822 3.734844 39 H 3.713654 3.897882 2.124422 3.553968 4.883448 40 H 5.155266 5.039738 3.415726 5.649823 6.464268 41 H 5.584779 5.718846 3.413953 5.321952 6.973251 42 H 4.943217 2.859524 3.755241 6.230422 5.512337 43 H 4.933971 5.326176 7.128821 5.814202 3.485580 44 H 6.436501 4.442905 4.781824 7.211749 7.010092 45 H 6.334670 6.778319 8.536361 6.903480 4.844099 46 H 4.532829 5.264294 6.169627 4.508812 3.696783 47 H 8.270930 8.662825 10.352203 8.616739 6.853836 48 H 7.006265 7.557996 8.525023 6.865032 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742379 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407101 4.184584 6.827432 4.135672 4.806581 22 C 6.628385 7.217781 1.368491 7.981920 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882767 7.712198 1.466539 9.226656 9.080717 25 C 4.524155 4.141756 7.339663 5.119420 4.773083 26 C 9.087947 9.062172 2.503222 10.448882 10.429418 27 C 8.080607 7.490819 2.473507 9.369329 8.856310 28 C 10.278251 10.049338 3.768726 11.629360 11.426801 29 C 9.395710 8.652388 3.749720 10.665839 10.004934 30 C 10.421178 9.870808 4.258878 11.732901 11.239277 31 C 11.763411 11.084564 5.685850 13.059118 12.440952 32 H 2.761757 3.825384 4.306044 3.978370 4.790938 33 H 4.117379 4.453925 3.620392 5.440109 5.704635 34 H 2.948042 4.201843 4.640093 4.234936 5.203983 35 H 4.565097 3.785443 4.040203 5.581755 4.945747 36 H 3.392026 2.932275 5.317088 4.167097 3.785123 37 H 4.566459 4.565658 4.302536 5.519613 5.515045 38 H 3.951709 2.849639 4.889361 4.998422 4.158081 39 H 3.342594 1.079652 6.516062 3.859753 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347060 4.695049 7.056086 4.011893 5.209904 43 H 7.540481 8.249446 2.209884 8.885543 9.510646 44 H 5.392269 4.655808 8.078521 5.858972 5.169127 45 H 9.207791 9.451648 2.733430 10.575121 10.796487 46 H 7.322525 6.538651 2.658011 8.563303 7.889374 47 H 11.205109 11.073954 4.641720 12.566688 12.451506 48 H 9.735457 8.736732 4.614400 10.947495 10.051555 21 22 23 24 25 21 C 0.000000 22 C 6.789138 0.000000 23 C 4.762097 8.798593 0.000000 24 C 7.882225 2.532677 9.735014 0.000000 25 C 2.086167 7.653700 5.206245 8.108696 0.000000 26 C 8.907667 3.020791 11.032396 1.398810 9.207551 27 C 8.111521 3.764151 9.684028 1.398536 7.999592 28 C 9.985963 4.400318 12.127091 2.417286 10.082407 29 C 9.280350 4.943582 10.909296 2.417778 8.988202 30 C 10.159268 5.203887 12.076004 2.792551 9.986357 31 C 11.412311 6.607491 13.340248 4.219541 11.096518 32 H 4.768278 4.222755 4.825176 5.677405 5.909051 33 H 3.240020 3.777742 6.089207 4.646075 3.879408 34 H 2.643093 4.398643 5.188976 5.923321 4.126216 35 H 6.313823 4.841993 5.709859 4.819748 6.491901 36 H 5.974139 5.788545 4.302595 6.341004 6.424100 37 H 6.864551 4.693791 5.912118 5.331241 7.509908 38 H 3.744706 5.587985 5.046302 5.588222 3.223236 39 H 4.671400 7.182132 3.363702 7.315515 4.221516 40 H 4.585874 8.498538 2.156133 9.954779 5.815718 41 H 5.639059 9.353118 2.136565 9.739183 5.283300 42 H 1.077135 6.816063 4.893436 8.224483 3.142609 43 H 7.505035 1.076257 9.765651 2.938771 8.437279 44 H 3.126886 8.501776 5.732303 8.719280 1.077002 45 H 9.007685 2.723255 11.278551 2.156183 9.526625 46 H 7.524617 4.024159 8.780420 2.138874 7.309416 47 H 10.823544 5.059515 13.114783 3.397059 10.978030 48 H 9.645323 5.881634 11.057960 3.397750 9.138312 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115555 8.060042 7.489736 8.366106 33 H 5.697489 4.984100 6.802441 6.215288 7.030210 34 H 6.919445 6.431211 8.153817 7.742815 8.521810 35 H 6.168259 4.571781 7.093146 5.752120 6.919107 36 H 7.648414 6.265818 8.688124 7.493884 8.624603 37 H 6.513109 5.466374 7.587188 6.705894 7.675105 38 H 6.888433 5.279139 7.749995 6.355856 7.521727 39 H 8.694030 6.916207 9.573256 7.985594 9.262333 40 H 11.120172 10.203263 12.349186 11.527127 12.540353 41 H 11.113084 9.382159 12.035769 10.451004 11.738707 42 H 9.184613 8.609269 10.342378 9.833614 10.642282 43 H 2.912383 4.307190 4.245364 5.305695 5.284011 44 H 9.821004 8.469900 10.594112 9.349952 10.381469 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347427 3.321927 0.000000 34 H 9.890967 2.564459 1.773120 0.000000 35 H 8.154582 3.051489 4.236476 4.682867 0.000000 36 H 9.893354 2.504639 4.716477 4.516012 1.771004 37 H 8.972754 2.479601 4.892107 4.822745 1.768409 38 H 8.692926 4.021730 2.539358 3.480365 3.449260 39 H 10.407869 4.271542 4.487456 4.651991 3.446752 40 H 13.893070 4.515336 6.118426 4.701976 6.465973 41 H 12.875874 5.759315 6.552774 6.205847 5.491416 42 H 11.941655 4.685881 3.632957 2.541507 6.705531 43 H 6.617419 5.156685 4.593960 5.158960 5.900069 44 H 11.403757 6.843409 4.766235 5.174157 7.101239 45 H 4.570839 6.836191 5.865054 6.895717 6.652772 46 H 4.586158 5.541062 4.534941 5.966336 3.686396 47 H 2.666694 8.938640 7.669735 8.971546 8.119367 48 H 2.667234 8.011644 6.727943 8.300438 5.950363 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930610 4.789797 0.000000 39 H 3.049344 4.601050 2.388796 0.000000 40 H 4.991464 6.190288 5.969477 4.938538 0.000000 41 H 4.431849 6.197464 4.713953 2.494736 4.285381 42 H 6.209055 6.989448 4.556525 5.338186 4.226662 43 H 6.830714 5.667189 6.563011 8.233767 9.336174 44 H 7.100963 8.264489 3.740772 4.579040 6.583829 45 H 7.983024 6.760852 7.385013 9.195122 11.159215 46 H 5.409498 4.816126 4.412979 5.909716 9.447313 47 H 9.682685 8.515718 8.761895 10.623760 13.249891 48 H 7.714788 7.085914 6.473737 7.966028 11.864697 41 42 43 44 45 41 H 0.000000 42 H 6.128444 0.000000 43 H 10.391951 7.462611 0.000000 44 H 5.479778 4.155135 9.288934 0.000000 45 H 11.553208 9.164792 2.250791 10.217517 0.000000 46 H 8.368594 8.082399 4.773563 7.752269 4.281213 47 H 13.082175 11.134995 4.694807 11.497473 2.449593 48 H 10.391725 10.284586 6.323475 9.390776 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897526 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212943170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814717348 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2602 2150. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 3 cycles NFock= 3 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 0.000000590 -0.000003393 -0.000002087 2 9 0.000000362 -0.000003598 -0.000000938 3 9 0.000000272 -0.000000244 -0.000000765 4 8 -0.000000228 0.000001431 0.000000610 5 7 -0.000000699 -0.000001885 0.000003029 6 7 0.000000308 0.000000167 -0.000001359 7 7 -0.000000685 -0.000000079 0.000004011 8 7 -0.000000831 -0.000002210 0.000005421 9 7 -0.000000399 0.000005336 0.000000727 10 6 0.000000066 -0.000000376 -0.000000070 11 6 0.000000523 -0.000000655 -0.000001921 12 6 -0.000000246 -0.000001879 0.000001363 13 6 0.000000096 -0.000000295 -0.000000235 14 6 0.000000743 0.000001000 -0.000003268 15 6 0.000000553 -0.000001054 -0.000001827 16 6 0.000000179 -0.000001988 -0.000000637 17 6 -0.000000130 0.000001336 -0.000000064 18 6 0.000000263 -0.000000584 -0.000001344 19 6 0.000000326 -0.000001959 -0.000000896 20 6 -0.000000009 0.000001382 -0.000000109 21 6 -0.000001000 -0.000003144 0.000003616 22 6 0.000000553 -0.000002522 -0.000001614 23 6 0.000000106 -0.000000260 -0.000000709 24 6 0.000000235 0.000000659 -0.000000860 25 6 -0.000001627 -0.000000973 0.000005158 26 6 0.000000236 -0.000000016 -0.000000897 27 6 0.000000005 0.000002582 -0.000000502 28 6 0.000000051 0.000001172 -0.000000469 29 6 -0.000000150 0.000003768 0.000000026 30 6 -0.000000103 0.000003100 -0.000000096 31 6 -0.000000303 0.000004324 0.000000422 32 1 0.000000666 -0.000001941 -0.000002537 33 1 -0.000000351 -0.000001665 0.000001697 34 1 -0.000000051 -0.000003374 0.000000749 35 1 0.000000563 0.000002300 -0.000002709 36 1 0.000000766 0.000001337 -0.000003367 37 1 0.000001100 0.000000759 -0.000004630 38 1 -0.000000512 0.000001471 0.000001948 39 1 -0.000000183 0.000002616 0.000000390 40 1 0.000000438 -0.000003266 -0.000001242 41 1 -0.000000128 0.000002690 0.000000059 42 1 -0.000000561 -0.000004489 0.000003050 43 1 0.000000563 -0.000003434 -0.000001649 44 1 -0.000001526 0.000000350 0.000006366 45 1 0.000000360 -0.000001482 -0.000001265 46 1 -0.000000015 0.000003081 -0.000000392 47 1 0.000000110 0.000000654 -0.000000517 48 1 -0.000000297 0.000005250 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006366 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000035 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= -1.27D-11 DEPred=-3.10D-12 R= 4.10D+00 Trust test= 4.10D+00 RLast= 4.08D-05 DXMaxT set to 1.23D-01 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00142 0.00245 0.00344 0.00371 0.00623 Eigenvalues --- 0.00742 0.00951 0.01367 0.01386 0.01592 Eigenvalues --- 0.01773 0.01863 0.01930 0.02109 0.02118 Eigenvalues --- 0.02180 0.02185 0.02194 0.02223 0.02227 Eigenvalues --- 0.02230 0.02242 0.02256 0.02261 0.02286 Eigenvalues --- 0.02301 0.02315 0.02319 0.02332 0.02414 Eigenvalues --- 0.02502 0.02537 0.02735 0.03078 0.03981 Eigenvalues --- 0.04573 0.04933 0.05244 0.05551 0.05669 Eigenvalues --- 0.05729 0.05751 0.05978 0.06245 0.06586 Eigenvalues --- 0.07744 0.08261 0.08668 0.09348 0.12783 Eigenvalues --- 0.14973 0.15344 0.15620 0.15978 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16019 Eigenvalues --- 0.16046 0.16058 0.16100 0.16728 0.17073 Eigenvalues --- 0.18373 0.19182 0.20218 0.21979 0.22190 Eigenvalues --- 0.22793 0.23000 0.23228 0.23999 0.24137 Eigenvalues --- 0.24481 0.24635 0.24803 0.24990 0.25109 Eigenvalues --- 0.25154 0.25705 0.26000 0.26713 0.27734 Eigenvalues --- 0.28400 0.29209 0.29650 0.30186 0.32072 Eigenvalues --- 0.32761 0.33360 0.33985 0.34806 0.34961 Eigenvalues --- 0.34991 0.35046 0.35289 0.35413 0.35904 Eigenvalues --- 0.35934 0.35963 0.35982 0.36037 0.36074 Eigenvalues --- 0.36152 0.36222 0.36378 0.36505 0.36625 Eigenvalues --- 0.37800 0.41583 0.42248 0.42929 0.43413 Eigenvalues --- 0.43930 0.45186 0.45773 0.46212 0.47000 Eigenvalues --- 0.47145 0.47343 0.48076 0.48191 0.48262 Eigenvalues --- 0.48677 0.49534 0.50367 0.51198 0.52320 Eigenvalues --- 0.53634 0.53871 0.56026 0.57527 0.61104 Eigenvalues --- 0.65133 0.66409 1.28960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.68620670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42292284D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 0.00000 0.00000 -0.00000 -0.00000 1.92979 A12 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88989 -0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 0.00000 0.00000 0.00000 0.00000 2.00433 A67 2.12302 -0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A70 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 0.00000 0.00000 2.10093 A80 2.09160 -0.00000 0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 0.00000 0.00000 -0.00000 -0.00000 0.00555 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D5 -2.88293 0.00000 0.00000 0.00000 0.00000 -2.88293 D6 -0.80604 0.00000 0.00000 0.00000 0.00000 -0.80604 D7 1.31713 0.00000 0.00000 0.00000 0.00000 1.31714 D8 3.02620 -0.00000 0.00000 -0.00000 -0.00000 3.02620 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01322 0.00000 0.00000 0.00000 0.00000 -1.01322 D11 1.06158 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0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D108 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.405661D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573190 2.602389 2 9 0 -3.555962 -0.942247 1.735050 3 9 0 -6.925347 -0.954847 -1.503786 4 8 0 -0.782272 0.312664 -1.216046 5 7 0 -2.180263 1.986194 0.808029 6 7 0 1.562381 -1.045283 0.237843 7 7 0 -1.971426 2.726860 -0.301253 8 7 0 -3.793149 3.458440 0.801919 9 7 0 8.655564 0.780454 -1.744286 10 6 0 -1.502346 -0.185910 -0.116574 11 6 0 -0.864625 -1.548219 0.272389 12 6 0 -1.373788 0.812789 1.053164 13 6 0 -2.968285 -0.396087 -0.486350 14 6 0 -0.773476 -2.475666 -0.936037 15 6 0 0.490708 -1.367178 0.889010 16 6 0 -3.929217 -0.766690 0.446887 17 6 0 -3.407853 -0.222489 -1.795839 18 6 0 2.654871 -0.936552 1.066532 19 6 0 -5.260996 -0.960846 0.140637 20 6 0 -4.735432 -0.407301 -2.156515 21 6 0 -3.275392 2.425752 1.441456 22 6 0 2.395058 -1.185995 2.386776 23 6 0 -5.638982 -0.773564 -1.176833 24 6 0 3.951073 -0.572954 0.484816 25 6 0 -2.963661 3.596879 -0.256594 26 6 0 5.120252 -0.544704 1.252208 27 6 0 4.025829 -0.245067 -0.872683 28 6 0 6.330426 -0.196277 0.684973 29 6 0 5.231495 0.104059 -1.451113 30 6 0 6.392590 0.130831 -0.673640 31 6 0 7.641055 0.489415 -1.264449 32 1 0 -1.520562 -1.988219 1.024420 33 1 0 -0.330038 1.111101 1.134356 34 1 0 -1.696939 0.379139 1.994454 35 1 0 -0.096417 -2.052526 -1.673591 36 1 0 -1.753608 -2.609451 -1.390735 37 1 0 -0.395716 -3.450322 -0.632506 38 1 0 -1.018347 1.250844 -1.305937 39 1 0 -2.679197 0.058480 -2.541336 40 1 0 -5.972367 -1.243624 0.900860 41 1 0 -5.069655 -0.271763 -3.174074 42 1 0 -3.644142 1.973923 2.347047 43 1 0 3.069481 -1.163991 3.225226 44 1 0 -3.084403 4.355381 -1.011597 45 1 0 5.089828 -0.802554 2.301308 46 1 0 3.122170 -0.267586 -1.463119 47 1 0 7.229050 -0.178221 1.284231 48 1 0 5.281131 0.356933 -2.500307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430254 0.000000 3 F 8.720031 4.673648 0.000000 4 O 4.523475 4.239944 6.279073 0.000000 5 N 4.942823 3.365662 6.042353 2.975224 0.000000 6 N 2.557727 5.333824 8.665043 3.074932 4.849984 7 N 5.855508 4.485491 6.288274 2.842408 1.350076 8 N 7.009360 4.504780 5.882520 4.799320 2.183792 9 N 9.330047 12.813853 15.679091 9.464175 11.197467 10 C 3.789017 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122478 6.343441 2.384346 3.809184 12 C 3.545656 2.882187 6.362573 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411107 2.823412 14 C 3.953873 4.150699 6.362448 2.802367 4.992896 15 C 1.743993 4.155946 7.803420 2.978860 4.287860 16 C 5.207840 1.352592 3.580129 3.719357 3.281407 17 C 6.196309 3.606545 3.604776 2.741573 3.628414 18 C 2.534032 6.246711 9.919045 4.310992 5.655775 19 C 6.517451 2.334446 2.339707 4.849885 4.315248 20 C 7.349437 4.101414 2.349807 4.126779 4.587616 21 C 5.786430 3.392393 5.781442 4.212257 1.339309 22 C 1.710950 5.991560 10.102468 5.032070 5.786950 23 C 7.459575 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619385 11.063313 5.107034 6.651840 25 C 6.974170 4.992107 6.161871 4.057719 2.083613 26 C 4.695260 8.698727 12.363664 6.455009 7.739525 27 C 4.961882 8.047974 10.992285 4.852504 6.805798 28 C 6.066075 9.969945 13.456657 7.379930 8.786931 29 C 6.276552 9.405625 12.202986 6.021973 7.973726 30 C 6.749781 10.292082 13.387878 7.197632 8.895590 31 C 8.172932 11.679890 14.639783 8.425320 10.148586 32 H 2.789927 2.396227 6.055691 3.295273 4.034599 33 H 3.242048 3.870873 7.397705 2.523174 2.072586 34 H 3.183088 2.295499 6.430665 3.338914 2.055196 35 H 4.383783 4.981968 6.918672 2.504769 5.178041 36 H 4.821768 3.974743 5.431149 3.084277 5.112391 37 H 3.909438 4.677918 7.044332 3.827532 5.900462 38 H 5.133300 4.527333 6.308476 0.971594 2.521833 39 H 6.389701 4.478577 4.486996 2.327945 3.896570 40 H 6.934932 2.574047 2.602669 5.817251 4.982007 41 H 8.297133 5.180765 2.588447 4.749430 5.413327 42 H 5.647111 2.981000 5.845761 4.862686 2.124070 43 H 2.443400 6.794578 11.059109 6.061469 6.582273 44 H 7.928054 5.985925 6.572185 4.656734 3.121146 45 H 4.425356 8.665439 12.604220 6.935203 7.928507 46 H 4.888331 7.435112 10.071076 3.955047 6.193014 47 H 6.764524 10.821434 14.447254 8.406760 9.666779 48 H 7.096621 9.885359 12.317139 6.198075 8.322978 6 7 8 9 10 6 N 0.000000 7 N 5.196872 0.000000 8 N 7.020213 2.251859 0.000000 9 N 7.587845 10.899714 12.985577 0.000000 10 C 3.202606 2.956074 4.401442 10.332785 0.000000 11 C 2.478809 4.453131 5.824370 10.006183 1.553662 12 C 3.569071 2.419770 3.593870 10.412237 1.543442 13 C 4.633879 3.283411 4.146977 11.750766 1.526396 14 C 2.979969 5.376273 6.881317 10.008116 2.538849 15 C 1.294650 4.923411 6.453340 8.843723 2.525640 16 C 5.502632 4.074009 4.242203 12.867463 2.558221 17 C 5.432869 3.604965 4.521730 12.105146 2.540123 18 C 1.375530 6.057562 7.807877 6.845226 4.386988 19 C 6.824591 4.961422 4.703398 14.151173 3.846314 20 C 6.767748 4.572165 4.958244 13.449887 3.829258 21 C 6.074603 2.197278 1.320427 12.458076 3.520217 22 C 2.308910 6.449971 7.897876 7.754130 4.738849 23 C 7.344029 5.144957 5.023188 14.389962 4.310597 24 C 2.447435 6.825150 8.736456 5.378926 5.500114 25 C 6.502245 1.320401 1.351911 12.047899 4.057653 26 C 3.733358 7.962931 9.781443 4.820109 6.772082 27 C 2.818189 6.717585 8.812302 4.821393 5.579957 28 C 4.863640 8.856530 10.763708 3.501652 7.873684 29 C 4.199518 7.751344 9.887983 3.502529 6.870931 30 C 5.054202 8.765546 10.816632 2.586377 7.920900 31 C 6.446896 9.916335 11.992748 1.159385 9.239885 32 H 3.318489 4.918604 5.905951 10.903431 2.133194 33 H 3.005823 2.714002 4.196862 9.441236 2.149737 34 H 3.967093 3.295058 3.911308 11.014243 2.193989 35 H 2.723918 5.314274 7.082706 9.199345 2.808058 36 H 4.011816 5.450746 6.766591 10.952959 2.749576 37 H 3.221158 6.383586 7.831418 10.052919 3.485283 38 H 3.783597 2.023950 4.125053 9.695255 1.926941 39 H 5.189712 3.555161 4.896731 11.385664 2.706321 40 H 7.566462 5.763449 5.183453 15.002335 4.704786 41 H 7.498228 5.181107 5.599322 13.839548 4.699082 42 H 6.377478 3.221550 2.147886 13.017148 3.914282 43 H 3.348119 7.279116 8.621773 7.725363 5.746814 44 H 7.233316 2.096517 2.143750 12.294053 4.891553 45 H 4.093860 8.312124 9.965516 5.620250 7.048629 46 H 2.435370 6.021741 8.175285 5.638785 4.817261 47 H 5.827337 9.777628 11.616660 3.482228 8.843053 48 H 4.826259 7.940527 10.142316 3.483925 7.210577 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889888 3.056804 0.000000 15 C 1.499975 2.873246 3.846981 2.481472 0.000000 16 C 3.167485 3.064725 1.389845 3.846008 4.482387 17 C 3.535977 3.650484 1.392163 3.571554 4.870061 18 C 3.659461 4.392092 5.858620 4.258253 2.213720 19 C 4.437391 4.369080 2.443070 4.857132 5.814401 20 C 4.710033 4.805341 2.431539 4.633011 6.124469 21 C 4.792802 2.523592 3.431257 5.994660 5.373548 22 C 3.902226 4.469660 6.135491 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160260 6.495628 24 C 4.918049 5.531496 6.989417 5.287769 3.573274 25 C 5.581918 3.463282 3.999574 6.491098 6.155237 26 C 6.147019 6.637391 8.274605 6.576706 4.716042 27 C 5.189021 5.829563 7.006403 5.292723 4.106066 28 C 7.332580 7.778734 9.374324 7.634705 5.959442 29 C 6.546996 7.099540 8.271475 6.555910 5.487784 30 C 7.508751 7.985208 9.377563 7.629887 6.286344 31 C 8.880339 9.313608 10.674626 8.927704 7.694920 32 H 1.090598 2.804998 2.629299 2.153865 2.109321 33 H 2.846182 1.088576 3.443639 4.165100 2.622152 34 H 2.715320 1.085590 2.893387 4.194100 3.009557 35 H 2.152047 4.156548 3.521499 1.086941 2.716862 36 H 2.163905 4.222396 2.681852 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727681 38 H 3.217063 2.425611 2.680739 3.752821 3.734846 39 H 3.713650 3.897884 2.124422 3.553962 4.883448 40 H 5.155267 5.039737 3.415726 5.649830 6.464266 41 H 5.584777 5.718848 3.413953 5.321950 6.973251 42 H 4.943218 2.859524 3.755246 6.230426 5.512333 43 H 4.933971 5.326177 7.128821 5.814200 3.485580 44 H 6.436499 4.442904 4.781821 7.211746 7.010093 45 H 6.334670 6.778313 8.536360 6.903481 4.844099 46 H 4.532829 5.264269 6.169621 4.508823 3.696783 47 H 8.270930 8.662812 10.352200 8.616743 6.853836 48 H 7.006266 7.557969 8.525017 6.865043 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615364 6.742379 0.000000 19 C 1.380260 2.780153 7.969869 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407101 4.184592 6.827421 4.135674 4.806590 22 C 6.628382 7.217782 1.368491 7.981916 8.490685 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882762 7.712198 1.466539 9.226653 9.080717 25 C 4.524149 4.141758 7.339657 5.119414 4.773084 26 C 9.087943 9.062173 2.503222 10.448878 10.429418 27 C 8.080601 7.490817 2.473507 9.369326 8.856310 28 C 10.278246 10.049338 3.768726 11.629356 11.426802 29 C 9.395704 8.652386 3.749720 10.665835 10.004934 30 C 10.421172 9.870807 4.258878 11.732896 11.239278 31 C 11.763404 11.084563 5.685850 13.059113 12.440953 32 H 2.761757 3.825380 4.306044 3.978368 4.790933 33 H 4.117378 4.453926 3.620382 5.440109 5.704636 34 H 2.948042 4.201845 4.640080 4.234937 5.203986 35 H 4.565102 3.785444 4.040206 5.581761 4.945749 36 H 3.392034 2.932272 5.317090 4.167105 3.785123 37 H 4.566465 4.565656 4.302540 5.519618 5.515044 38 H 3.951709 2.849641 4.889360 4.998422 4.158082 39 H 3.342594 1.079652 6.516064 3.859753 2.143161 40 H 2.146629 3.858968 8.634291 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347064 4.695058 7.056072 4.011899 5.209915 43 H 7.540477 8.249447 2.209884 8.885539 9.510646 44 H 5.392262 4.655808 8.078517 5.858965 5.169127 45 H 9.207787 9.451649 2.733430 10.575117 10.796487 46 H 7.322519 6.538649 2.658010 8.563300 7.889374 47 H 11.205104 11.073955 4.641720 12.566684 12.451507 48 H 9.735450 8.736729 4.614400 10.947491 10.051555 21 22 23 24 25 21 C 0.000000 22 C 6.789134 0.000000 23 C 4.762103 8.798591 0.000000 24 C 7.882207 2.532677 9.735013 0.000000 25 C 2.086167 7.653703 5.206242 8.108683 0.000000 26 C 8.907651 3.020791 11.032395 1.398810 9.207543 27 C 8.111494 3.764151 9.684027 1.398536 7.999568 28 C 9.985942 4.400318 12.127090 2.417286 10.082393 29 C 9.280320 4.943582 10.909295 2.417778 8.988173 30 C 10.159240 5.203887 12.076003 2.792551 9.986333 31 C 11.412280 6.607491 13.340247 4.219541 11.096491 32 H 4.768279 4.222754 4.825172 5.677405 5.909049 33 H 3.240020 3.777744 6.089208 4.646057 3.879409 34 H 2.643093 4.398637 5.188978 5.923304 4.126215 35 H 6.313824 4.841993 5.709863 4.819754 6.491899 36 H 5.974144 5.788544 4.302600 6.341009 6.424098 37 H 6.864553 4.693789 5.912120 5.331249 7.509906 38 H 3.744707 5.587991 5.046302 5.588217 3.223236 39 H 4.671409 7.182135 3.363702 7.315516 4.221521 40 H 4.585874 8.498533 2.156133 9.954775 5.815710 41 H 5.639068 9.353118 2.136565 9.739185 5.283304 42 H 1.077135 6.816055 4.893445 8.224462 3.142609 43 H 7.505032 1.076257 9.765649 2.938771 8.437284 44 H 3.126886 8.501781 5.732299 8.719269 1.077002 45 H 9.007675 2.723255 11.278549 2.156183 9.526624 46 H 7.524588 4.024159 8.780419 2.138874 7.309386 47 H 10.823525 5.059515 13.114782 3.397059 10.978018 48 H 9.645288 5.881634 11.057959 3.397750 9.138276 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060043 7.489737 8.366107 33 H 5.697476 4.984072 6.802423 6.215258 7.030185 34 H 6.919430 6.431189 8.153799 7.742790 8.521788 35 H 6.168262 4.571791 7.093152 5.752130 6.919116 36 H 7.648417 6.265826 8.688129 7.493894 8.624611 37 H 6.513115 5.466388 7.587196 6.705911 7.675118 38 H 6.888432 5.279125 7.749990 6.355841 7.521716 39 H 8.694033 6.916206 9.573258 7.985593 9.262334 40 H 11.120167 10.203259 12.349180 11.527122 12.540348 41 H 11.113086 9.382161 12.035772 10.451006 11.738710 42 H 9.184594 8.609241 10.342353 9.833583 10.642252 43 H 2.912383 4.307190 4.245364 5.305695 5.284011 44 H 9.820998 8.469876 10.594100 9.349923 10.381446 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387870 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347400 3.321930 0.000000 34 H 9.890943 2.564461 1.773120 0.000000 35 H 8.154590 3.051489 4.236470 4.682865 0.000000 36 H 9.893362 2.504638 4.716476 4.516015 1.771004 37 H 8.972768 2.479602 4.892105 4.822745 1.768409 38 H 8.692913 4.021730 2.539356 3.480365 3.449258 39 H 10.407869 4.271537 4.487457 4.651994 3.446749 40 H 13.893065 4.515336 6.118425 4.701977 6.465980 41 H 12.875878 5.759309 6.552775 6.205850 5.491418 42 H 11.941623 4.685884 3.632956 2.541507 6.705533 43 H 6.617418 5.156685 4.593964 5.158955 5.900069 44 H 11.403730 6.843407 4.766235 5.174156 7.101237 45 H 4.570839 6.836191 5.865049 6.895707 6.652773 46 H 4.586158 5.541064 4.534908 5.966312 3.686409 47 H 2.666694 8.938641 7.669721 8.971530 8.119371 48 H 2.667234 8.011645 6.727909 8.300411 5.950376 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930608 4.789795 0.000000 39 H 3.049336 4.601044 2.388800 0.000000 40 H 4.991474 6.190296 5.969476 4.938538 0.000000 41 H 4.431845 6.197461 4.713955 2.494737 4.285381 42 H 6.209062 6.989452 4.556527 5.338196 4.226665 43 H 6.830713 5.667186 6.563018 8.233770 9.336168 44 H 7.100960 8.264487 3.740771 4.579045 6.583820 45 H 7.983024 6.760853 7.385016 9.195125 11.159209 46 H 5.409508 4.816144 4.412960 5.909714 9.447309 47 H 9.682689 8.515725 8.761892 10.623763 13.249885 48 H 7.714800 7.085934 6.473717 7.966026 11.864692 41 42 43 44 45 41 H 0.000000 42 H 6.128457 0.000000 43 H 10.391952 7.462603 0.000000 44 H 5.479781 4.155134 9.288941 0.000000 45 H 11.553210 9.164778 2.250791 10.217518 0.000000 46 H 8.368595 8.082370 4.773562 7.752241 4.281213 47 H 13.082178 11.134972 4.694807 11.497464 2.449593 48 H 10.391727 10.284551 6.323474 9.390739 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621768 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1216707847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0818482035 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3458. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3326 2924. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 3 cycles NFock= 3 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 0.000000665 -0.000003346 -0.000002085 2 9 0.000000356 -0.000003620 -0.000001029 3 9 0.000000162 -0.000000256 -0.000000806 4 8 -0.000000222 0.000001430 0.000000608 5 7 -0.000000638 -0.000001874 0.000002984 6 7 0.000000321 0.000000194 -0.000001443 7 7 -0.000001301 -0.000000585 0.000004013 8 7 -0.000001653 -0.000002705 0.000004784 9 7 -0.000000376 0.000005317 0.000000733 10 6 -0.000000008 -0.000000275 -0.000000011 11 6 0.000000493 -0.000000695 -0.000001900 12 6 -0.000000251 -0.000001843 0.000001367 13 6 0.000000003 -0.000000360 -0.000000246 14 6 0.000000732 0.000001001 -0.000003280 15 6 0.000000420 -0.000001051 -0.000001782 16 6 0.000000307 -0.000001929 -0.000000738 17 6 -0.000000004 0.000001347 0.000000104 18 6 0.000000355 -0.000000631 -0.000001251 19 6 0.000000379 -0.000001979 -0.000000820 20 6 0.000000012 0.000001410 -0.000000199 21 6 -0.000000382 -0.000003103 0.000003881 22 6 0.000000494 -0.000002478 -0.000001633 23 6 0.000000135 -0.000000290 -0.000000610 24 6 0.000000203 0.000000657 -0.000000848 25 6 -0.000000755 -0.000000107 0.000005569 26 6 0.000000247 -0.000000009 -0.000000869 27 6 0.000000008 0.000002584 -0.000000500 28 6 0.000000069 0.000001167 -0.000000394 29 6 -0.000000205 0.000003761 -0.000000069 30 6 -0.000000125 0.000003076 -0.000000046 31 6 -0.000000277 0.000004353 0.000000363 32 1 0.000000717 -0.000001927 -0.000002554 33 1 -0.000000363 -0.000001695 0.000001733 34 1 -0.000000032 -0.000003339 0.000000713 35 1 0.000000563 0.000002278 -0.000002721 36 1 0.000000797 0.000001334 -0.000003368 37 1 0.000001094 0.000000745 -0.000004633 38 1 -0.000000551 0.000001435 0.000001938 39 1 -0.000000209 0.000002648 0.000000383 40 1 0.000000423 -0.000003281 -0.000001246 41 1 -0.000000138 0.000002702 0.000000024 42 1 -0.000000581 -0.000004493 0.000003087 43 1 0.000000542 -0.000003444 -0.000001657 44 1 -0.000001585 0.000000376 0.000006328 45 1 0.000000371 -0.000001466 -0.000001271 46 1 -0.000000008 0.000003075 -0.000000415 47 1 0.000000096 0.000000656 -0.000000505 48 1 -0.000000298 0.000005234 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006328 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 0.000000378 RMS 0.000000057 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 27 DE= 5.91D-11 DEPred=-4.41D-12 R=-1.34D+01 Trust test=-1.34D+01 RLast= 3.22D-05 DXMaxT set to 6.15D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00130 0.00209 0.00299 0.00375 0.00624 Eigenvalues --- 0.00745 0.00955 0.01374 0.01381 0.01594 Eigenvalues --- 0.01785 0.01863 0.01922 0.02108 0.02118 Eigenvalues --- 0.02180 0.02186 0.02195 0.02224 0.02227 Eigenvalues --- 0.02234 0.02244 0.02256 0.02261 0.02287 Eigenvalues --- 0.02300 0.02315 0.02319 0.02332 0.02417 Eigenvalues --- 0.02512 0.02539 0.03005 0.03083 0.03993 Eigenvalues --- 0.04745 0.04940 0.05252 0.05564 0.05670 Eigenvalues --- 0.05748 0.05758 0.05998 0.06396 0.06593 Eigenvalues --- 0.07804 0.08298 0.08667 0.09352 0.12880 Eigenvalues --- 0.15012 0.15342 0.15624 0.15977 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16020 Eigenvalues --- 0.16046 0.16060 0.16096 0.16786 0.17095 Eigenvalues --- 0.18467 0.19254 0.20315 0.21976 0.22231 Eigenvalues --- 0.22803 0.23006 0.23249 0.24021 0.24166 Eigenvalues --- 0.24475 0.24653 0.24825 0.24999 0.25112 Eigenvalues --- 0.25186 0.25688 0.25958 0.26791 0.27729 Eigenvalues --- 0.28424 0.29240 0.29662 0.30373 0.32093 Eigenvalues --- 0.32769 0.33343 0.34041 0.34855 0.34964 Eigenvalues --- 0.35005 0.35051 0.35290 0.35422 0.35915 Eigenvalues --- 0.35935 0.35966 0.35994 0.36037 0.36075 Eigenvalues --- 0.36157 0.36231 0.36384 0.36509 0.36597 Eigenvalues --- 0.37880 0.41583 0.42252 0.42932 0.43419 Eigenvalues --- 0.43875 0.45226 0.45865 0.46232 0.46958 Eigenvalues --- 0.47144 0.47364 0.48040 0.48158 0.48331 Eigenvalues --- 0.48760 0.49527 0.50626 0.51205 0.52256 Eigenvalues --- 0.53689 0.53943 0.56051 0.57530 0.61130 Eigenvalues --- 0.65210 0.66537 1.29030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.09934478D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29800016D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 -0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -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 0.000458 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-3.735592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742508 -1.573104 2.602399 2 9 0 -3.555971 -0.942323 1.735026 3 9 0 -6.925324 -0.954876 -1.503846 4 8 0 -0.782270 0.312723 -1.216002 5 7 0 -2.180316 1.986193 0.808082 6 7 0 1.562394 -1.045267 0.237839 7 7 0 -1.971453 2.726897 -0.301171 8 7 0 -3.793244 3.458394 0.801943 9 7 0 8.655608 0.780308 -1.744335 10 6 0 -1.502353 -0.185884 -0.116550 11 6 0 -0.864614 -1.548190 0.272393 12 6 0 -1.373829 0.812794 1.053208 13 6 0 -2.968282 -0.396076 -0.486350 14 6 0 -0.773457 -2.475619 -0.936045 15 6 0 0.490718 -1.367139 0.889012 16 6 0 -3.929217 -0.766730 0.446864 17 6 0 -3.407841 -0.222438 -1.795837 18 6 0 2.654884 -0.936518 1.066528 19 6 0 -5.260989 -0.960903 0.140595 20 6 0 -4.735413 -0.407262 -2.156532 21 6 0 -3.275483 2.425704 1.441475 22 6 0 2.395065 -1.185922 2.386778 23 6 0 -5.638965 -0.773580 -1.176873 24 6 0 3.951090 -0.572951 0.484804 25 6 0 -2.963710 3.596891 -0.256527 26 6 0 5.120256 -0.544619 1.252213 27 6 0 4.025867 -0.245179 -0.872722 28 6 0 6.330437 -0.196230 0.684969 29 6 0 5.231539 0.103908 -1.451162 30 6 0 6.392621 0.130759 -0.673672 31 6 0 7.641093 0.489304 -1.264492 32 1 0 -1.520542 -1.988209 1.024420 33 1 0 -0.330084 1.111122 1.134424 34 1 0 -1.696989 0.379124 1.994486 35 1 0 -0.096410 -2.052459 -1.673598 36 1 0 -1.753590 -2.609416 -1.390738 37 1 0 -0.395677 -3.450273 -0.632530 38 1 0 -1.018347 1.250905 -1.305873 39 1 0 -2.679183 0.058572 -2.541317 40 1 0 -5.972361 -1.243722 0.900800 41 1 0 -5.069629 -0.271693 -3.174089 42 1 0 -3.644259 1.973841 2.347038 43 1 0 3.069487 -1.163903 3.225230 44 1 0 -3.084441 4.355411 -1.011513 45 1 0 5.089818 -0.802373 2.301337 46 1 0 3.122219 -0.267758 -1.463172 47 1 0 7.229049 -0.178111 1.284241 48 1 0 5.281190 0.356691 -2.500377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430253 0.000000 3 F 8.720040 4.673648 0.000000 4 O 4.523436 4.239944 6.279074 0.000000 5 N 4.942780 3.365689 6.042351 2.975223 0.000000 6 N 2.557727 5.333839 8.665045 3.074938 4.850032 7 N 5.855451 4.485528 6.288300 2.842412 1.350076 8 N 7.009327 4.504803 5.882478 4.799303 2.183792 9 N 9.330048 12.813902 15.679099 9.464213 11.197600 10 C 3.788992 2.866685 5.650182 1.405675 2.456114 11 C 2.830616 3.122463 6.343442 2.384344 3.809186 12 C 3.545615 2.882197 6.362569 2.397776 1.444775 13 C 4.969480 2.361837 4.123801 2.411107 2.823412 14 C 3.953893 4.150663 6.362431 2.802375 4.992895 15 C 1.743993 4.155948 7.803423 2.978846 4.287868 16 C 5.207838 1.352592 3.580129 3.719357 3.281421 17 C 6.196303 3.606545 3.604776 2.741573 3.628397 18 C 2.534033 6.246731 9.919049 4.310983 5.655810 19 C 6.517457 2.334447 2.339708 4.849886 4.315259 20 C 7.349437 4.101414 2.349807 4.126779 4.587601 21 C 5.786403 3.392411 5.781399 4.212243 1.339309 22 C 1.710950 5.991574 10.102474 5.032040 5.786943 23 C 7.459580 3.584200 1.339589 4.976853 4.849603 24 C 3.972344 7.619414 11.063317 5.107040 6.651907 25 C 6.974120 4.992145 6.161881 4.057713 2.083613 26 C 4.695260 8.698747 12.363663 6.454994 7.739549 27 C 4.961884 8.048020 10.992296 4.852554 6.805940 28 C 6.066075 9.969972 13.456658 7.379927 8.786981 29 C 6.276554 9.405675 12.202996 6.022027 7.973881 30 C 6.749783 10.292124 13.387884 7.197659 8.895700 31 C 8.172934 11.679936 14.639790 8.425354 10.148710 32 H 2.789933 2.396207 6.055705 3.295273 4.034598 33 H 3.241986 3.870879 7.397702 2.523176 2.072585 34 H 3.183064 2.295508 6.430659 3.338915 2.055196 35 H 4.383802 4.981936 6.918639 2.504772 5.178041 36 H 4.821783 3.974693 5.431126 3.084297 5.112390 37 H 3.909474 4.677883 7.044323 3.827536 5.900463 38 H 5.133247 4.527344 6.308489 0.971594 2.521829 39 H 6.389691 4.478577 4.486996 2.327945 3.896545 40 H 6.934940 2.574046 2.602671 5.817252 4.982024 41 H 8.297134 5.180764 2.588446 4.749431 5.413305 42 H 5.647101 2.981001 5.845689 4.862669 2.124069 43 H 2.443398 6.794593 11.059118 6.061435 6.582259 44 H 7.928000 5.985967 6.572209 4.656730 3.121147 45 H 4.425355 8.665446 12.604217 6.935166 7.928477 46 H 4.888335 7.435169 10.071092 3.955134 6.193203 47 H 6.764522 10.821455 14.447251 8.406746 9.666803 48 H 7.096623 9.885418 12.317153 6.198153 8.323175 6 7 8 9 10 6 N 0.000000 7 N 5.196906 0.000000 8 N 7.020259 2.251859 0.000000 9 N 7.587847 10.899833 12.985745 0.000000 10 C 3.202625 2.956084 4.401429 10.332830 0.000000 11 C 2.478809 4.453138 5.824361 10.006184 1.553662 12 C 3.569121 2.419770 3.593870 10.412344 1.543442 13 C 4.633889 3.283431 4.146951 11.750797 1.526395 14 C 2.979952 5.376284 6.881296 10.008080 2.538848 15 C 1.294650 4.923409 6.453347 8.843725 2.525639 16 C 5.502642 4.074043 4.242198 12.867498 2.558220 17 C 5.432874 3.604970 4.521673 12.105162 2.540123 18 C 1.375531 6.057574 7.807919 6.845227 4.386997 19 C 6.824598 4.961458 4.703386 14.151199 3.846313 20 C 6.767750 4.572175 4.958181 13.449895 3.829257 21 C 6.074656 2.197277 1.320427 12.458236 3.520203 22 C 2.308909 6.449938 7.897882 7.754131 4.738839 23 C 7.344032 5.144981 5.023147 14.389976 4.310596 24 C 2.447436 6.825194 8.736534 5.378927 5.500135 25 C 6.502280 1.320400 1.351912 12.048040 4.057653 26 C 3.733361 7.962924 9.781479 4.820108 6.772086 27 C 2.818188 6.717719 8.812460 4.821394 5.580011 28 C 4.863642 8.856552 10.763776 3.501652 7.873698 29 C 4.199518 7.751493 9.888163 3.502530 6.870987 30 C 5.054204 8.765639 10.816766 2.586377 7.920938 31 C 6.446897 9.916444 11.992902 1.159385 9.239927 32 H 3.318486 4.918611 5.905942 10.903427 2.133195 33 H 3.005886 2.713992 4.196869 9.441364 2.149738 34 H 3.967150 3.295058 3.911310 11.014354 2.193990 35 H 2.723906 5.314281 7.082682 9.199315 2.808056 36 H 4.011805 5.450766 6.766562 10.952929 2.749578 37 H 3.221124 6.383595 7.831401 10.052845 3.485283 38 H 3.783607 2.023954 4.125039 9.695315 1.926943 39 H 5.189716 3.555150 4.896663 11.385674 2.706323 40 H 7.566469 5.763490 5.183457 15.002364 4.704785 41 H 7.498227 5.181109 5.599245 13.839546 4.699082 42 H 6.377537 3.221550 2.147886 13.017319 3.914262 43 H 3.348119 7.279073 8.621776 7.725366 5.746802 44 H 7.233345 2.096518 2.143749 12.294191 4.891556 45 H 4.093865 8.312060 9.965495 5.620249 7.048613 46 H 2.435367 6.021935 8.175487 5.638785 4.817339 47 H 5.827340 9.777619 11.616700 3.482228 8.843057 48 H 4.826257 7.940731 10.142545 3.483927 7.210650 11 12 13 14 15 11 C 0.000000 12 C 2.538350 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526027 3.889890 3.056793 0.000000 15 C 1.499974 2.873257 3.846982 2.481472 0.000000 16 C 3.167477 3.064729 1.389845 3.845980 4.482389 17 C 3.535986 3.650475 1.392163 3.571560 4.870063 18 C 3.659461 4.392129 5.858627 4.258246 2.213721 19 C 4.437386 4.369082 2.443070 4.857104 5.814404 20 C 4.710040 4.805332 2.431539 4.633010 6.124471 21 C 4.792795 2.523593 3.431228 5.994640 5.373561 22 C 3.902226 4.469657 6.135488 4.769068 2.429543 23 C 5.049240 5.067666 2.784220 5.160243 6.495631 24 C 4.918050 5.531558 6.989430 5.287750 3.573275 25 C 5.581919 3.463282 3.999578 6.491097 6.155236 26 C 6.147021 6.637418 8.274607 6.576708 4.716044 27 C 5.189020 5.829685 7.006438 5.292672 4.106066 28 C 7.332582 7.778781 9.374332 7.634697 5.959444 29 C 6.546995 7.099667 8.271512 6.555859 5.487784 30 C 7.508752 7.985300 9.377587 7.629857 6.286345 31 C 8.880340 9.313710 10.674654 8.927670 7.694921 32 H 1.090598 2.804991 2.629309 2.153864 2.109320 33 H 2.846183 1.088576 3.443638 4.165109 2.622160 34 H 2.715326 1.085590 2.893384 4.194102 3.009580 35 H 2.152047 4.156555 3.521478 1.086941 2.716865 36 H 2.163905 4.222395 2.681840 1.088718 3.431826 37 H 2.157940 4.687455 3.995970 1.088480 2.727679 38 H 3.217062 2.425607 2.680748 3.752829 3.734830 39 H 3.713666 3.897873 2.124422 3.553986 4.883450 40 H 5.155258 5.039741 3.415726 5.649795 6.464269 41 H 5.584787 5.718837 3.413953 5.321957 6.973254 42 H 4.943206 2.859525 3.755202 6.230397 5.512353 43 H 4.933970 5.326167 7.128817 5.814209 3.485579 44 H 6.436502 4.442904 4.781832 7.211749 7.010089 45 H 6.334675 6.778297 8.536349 6.903505 4.844103 46 H 4.532828 5.264429 6.169672 4.508747 3.696783 47 H 8.270933 8.662839 10.352201 8.616746 6.853838 48 H 7.006263 7.558126 8.525066 6.864973 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615376 6.742379 0.000000 19 C 1.380261 2.780154 7.969880 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407089 4.184539 6.827472 4.135653 4.806532 22 C 6.628388 7.217775 1.368491 7.981926 8.490683 23 C 2.357924 2.380082 8.593447 1.383357 1.382146 24 C 7.882781 7.712201 1.466538 9.226667 9.080718 25 C 4.524174 4.141739 7.339678 5.119441 4.773070 26 C 9.087953 9.062165 2.503223 10.448887 10.429411 27 C 8.080636 7.490838 2.473507 9.369352 8.856323 28 C 10.278261 10.049335 3.768727 11.629368 11.426797 29 C 9.395742 8.652409 3.749720 10.665864 10.004947 30 C 10.421201 9.870818 4.258879 11.732918 11.239282 31 C 11.763436 11.084577 5.685851 13.059138 12.440959 32 H 2.761756 3.825401 4.306044 3.978372 4.790954 33 H 4.117381 4.453919 3.620424 5.440110 5.704630 34 H 2.948043 4.201838 4.640131 4.234936 5.203977 35 H 4.565070 3.785431 4.040203 5.581726 4.945729 36 H 3.391995 2.932288 5.317085 4.167064 3.785127 37 H 4.566442 4.565668 4.302521 5.519596 5.515052 38 H 3.951721 2.849646 4.889349 4.998436 4.158090 39 H 3.342594 1.079652 6.516059 3.859753 2.143161 40 H 2.146629 3.858969 8.634304 1.078866 3.402497 41 H 3.828434 2.159525 8.837021 3.390982 1.079585 42 H 3.347028 4.694992 7.056139 4.011849 5.209838 43 H 7.540485 8.249438 2.209885 8.885550 9.510642 44 H 5.392295 4.655798 8.078528 5.859002 5.169123 45 H 9.207786 9.451632 2.733432 10.575118 10.796474 46 H 7.322565 6.538684 2.658012 8.563334 7.889397 47 H 11.205114 11.073945 4.641720 12.566691 12.451497 48 H 9.735497 8.736762 4.614400 10.947525 10.051576 21 22 23 24 25 21 C 0.000000 22 C 6.789150 0.000000 23 C 4.762059 8.798595 0.000000 24 C 7.882291 2.532677 9.735018 0.000000 25 C 2.086167 7.653681 5.206250 8.108737 0.000000 26 C 8.907698 3.020790 11.032394 1.398810 9.207546 27 C 8.111648 3.764154 9.684043 1.398536 7.999711 28 C 9.986017 4.400317 12.127092 2.417287 10.082427 29 C 9.280491 4.943585 10.909312 2.417778 8.988336 30 C 10.159373 5.203888 12.076013 2.792552 9.986441 31 C 11.412429 6.607492 13.340259 4.219543 11.096618 32 H 4.768268 4.222756 4.825186 5.677403 5.909052 33 H 3.240028 3.777729 6.089204 4.646134 3.879404 34 H 2.643096 4.398655 5.188971 5.923376 4.126217 35 H 6.313805 4.842003 5.709832 4.819741 6.491892 36 H 5.974113 5.788549 4.302578 6.340995 6.424101 37 H 6.864538 4.693799 5.912112 5.331210 7.509906 38 H 3.744694 5.587949 5.046314 5.588227 3.223231 39 H 4.671351 7.182122 3.363702 7.315514 4.221484 40 H 4.585866 8.498547 2.156134 9.954792 5.815748 41 H 5.639002 9.353113 2.136565 9.739180 5.283276 42 H 1.077135 6.816093 4.893376 8.224561 3.142609 43 H 7.505045 1.076257 9.765654 2.938772 8.437254 44 H 3.126886 8.501749 5.732320 8.719312 1.077002 45 H 9.007669 2.723252 11.278544 2.156183 9.526568 46 H 7.524780 4.024164 8.780442 2.138874 7.309585 47 H 10.823575 5.059513 13.114780 3.397059 10.978021 48 H 9.645500 5.881637 11.057982 3.397750 9.138498 26 27 28 29 30 26 C 0.000000 27 C 2.408880 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115550 8.060043 7.489731 8.366104 33 H 5.697505 4.984225 6.802479 6.215415 7.030298 34 H 6.919472 6.431307 8.153860 7.742915 8.521886 35 H 6.168271 4.571743 7.093151 5.752082 6.919091 36 H 7.648420 6.265786 8.688124 7.493851 8.624586 37 H 6.513110 5.466294 7.587174 6.705813 7.675055 38 H 6.888408 5.279203 7.749985 6.355926 7.521759 39 H 8.694019 6.916225 9.573249 7.985613 9.262340 40 H 11.120180 10.203285 12.349197 11.527151 12.540372 41 H 11.113074 9.382166 12.035760 10.451011 11.738706 42 H 9.184662 8.609398 10.342448 9.833757 10.642396 43 H 2.912381 4.307195 4.245364 5.305700 5.284014 44 H 9.820988 8.470016 10.594121 9.350085 10.381547 45 H 1.080751 3.393686 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861643 2.141848 3.387869 47 H 2.140645 3.862300 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398980 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762825 0.000000 33 H 8.347522 3.321919 0.000000 34 H 9.891049 2.564455 1.773120 0.000000 35 H 8.154562 3.051489 4.236489 4.682873 0.000000 36 H 9.893334 2.504636 4.716483 4.516007 1.771004 37 H 8.972698 2.479604 4.892111 4.822749 1.768408 38 H 8.692966 4.021731 2.539349 3.480362 3.449261 39 H 10.407878 4.271562 4.487449 4.651985 3.446753 40 H 13.893092 4.515333 6.118428 4.701977 6.465940 41 H 12.875874 5.759334 6.552767 6.205839 5.491403 42 H 11.941783 4.685865 3.632970 2.541511 6.705509 43 H 6.617422 5.156686 4.593940 5.158968 5.900081 44 H 11.403853 6.843414 4.766229 5.174158 7.101231 45 H 4.570838 6.836197 5.865022 6.895711 6.652803 46 H 4.586158 5.541056 4.535109 5.966458 3.686327 47 H 2.666694 8.938641 7.669750 8.971572 8.119381 48 H 2.667235 8.011636 6.728101 8.300559 5.950307 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930631 4.789799 0.000000 39 H 3.049379 4.601072 2.388798 0.000000 40 H 4.991423 6.190264 5.969491 4.938539 0.000000 41 H 4.431863 6.197477 4.713960 2.494736 4.285382 42 H 6.209014 6.989429 4.556513 5.338131 4.226627 43 H 6.830720 5.667200 6.562970 8.233754 9.336185 44 H 7.100971 8.264489 3.740769 4.579013 6.583868 45 H 7.983047 6.760887 7.384957 9.195102 11.159216 46 H 5.409447 4.816010 4.413091 5.909751 9.447341 47 H 9.682693 8.515721 8.761867 10.623746 13.249898 48 H 7.714740 7.085806 6.473842 7.966059 11.864727 41 42 43 44 45 41 H 0.000000 42 H 6.128373 0.000000 43 H 10.391946 7.462643 0.000000 44 H 5.479763 4.155134 9.288898 0.000000 45 H 11.553193 9.164800 2.250782 10.217446 0.000000 46 H 8.368610 8.082555 4.773570 7.752439 4.281213 47 H 13.082162 11.135047 4.694804 11.497451 2.449591 48 H 10.391738 10.284758 6.323481 9.390967 4.943329 46 47 48 46 H 0.000000 47 H 4.941899 0.000000 48 H 2.475255 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897540 0.0621761 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1202884273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0804658269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000005 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3458 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1298 383. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 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 0.000000489 -0.000003500 -0.000002213 2 9 0.000000197 -0.000003544 -0.000000995 3 9 0.000000470 -0.000000225 -0.000000647 4 8 -0.000000188 0.000001526 0.000000731 5 7 -0.000000496 -0.000002009 0.000002526 6 7 0.000000405 0.000000171 -0.000001364 7 7 -0.000000573 -0.000000179 0.000004303 8 7 -0.000000290 -0.000001708 0.000005654 9 7 -0.000000422 0.000005351 0.000000691 10 6 0.000000223 -0.000000251 -0.000000229 11 6 0.000000437 -0.000000517 -0.000001788 12 6 -0.000000300 -0.000001350 0.000001529 13 6 -0.000000102 -0.000000263 -0.000000319 14 6 0.000000754 0.000000784 -0.000003402 15 6 0.000000565 -0.000001034 -0.000001691 16 6 -0.000000049 -0.000002097 -0.000000459 17 6 -0.000000073 0.000001297 0.000000005 18 6 -0.000000025 -0.000000670 -0.000001338 19 6 0.000000803 -0.000001887 -0.000000610 20 6 -0.000000024 0.000001333 -0.000000083 21 6 -0.000001081 -0.000003525 0.000003822 22 6 0.000000759 -0.000002481 -0.000001559 23 6 -0.000000271 -0.000000231 -0.000001166 24 6 0.000000463 0.000000648 -0.000000727 25 6 -0.000002170 -0.000001251 0.000004793 26 6 0.000000269 -0.000000036 -0.000000885 27 6 0.000000004 0.000002677 -0.000000838 28 6 -0.000000026 0.000001067 -0.000000199 29 6 -0.000000393 0.000003743 0.000000060 30 6 -0.000000082 0.000003126 -0.000000191 31 6 -0.000000212 0.000004339 0.000000470 32 1 0.000000688 -0.000001971 -0.000002567 33 1 -0.000000414 -0.000001633 0.000001821 34 1 -0.000000036 -0.000003518 0.000000553 35 1 0.000000598 0.000002333 -0.000002728 36 1 0.000000829 0.000001367 -0.000003317 37 1 0.000001081 0.000000797 -0.000004634 38 1 -0.000000582 0.000001342 0.000001967 39 1 -0.000000194 0.000002604 0.000000428 40 1 0.000000350 -0.000003265 -0.000001254 41 1 -0.000000156 0.000002685 0.000000026 42 1 -0.000000634 -0.000004549 0.000003056 43 1 0.000000616 -0.000003398 -0.000001692 44 1 -0.000001457 0.000000351 0.000006329 45 1 0.000000342 -0.000001496 -0.000001282 46 1 0.000000046 0.000003101 -0.000000337 47 1 0.000000148 0.000000653 -0.000000525 48 1 -0.000000284 0.000005293 0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006329 RMS 0.000001928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000607 RMS 0.000000126 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= 2.23D-11 DEPred=-3.74D-11 R=-5.96D-01 Trust test=-5.96D-01 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00144 0.00245 0.00325 0.00346 0.00625 Eigenvalues --- 0.00748 0.00964 0.01348 0.01384 0.01594 Eigenvalues --- 0.01775 0.01865 0.01927 0.02109 0.02118 Eigenvalues --- 0.02180 0.02185 0.02194 0.02224 0.02228 Eigenvalues --- 0.02233 0.02243 0.02256 0.02262 0.02286 Eigenvalues --- 0.02301 0.02316 0.02319 0.02332 0.02416 Eigenvalues --- 0.02508 0.02539 0.03095 0.03137 0.03986 Eigenvalues --- 0.04750 0.04938 0.05218 0.05566 0.05669 Eigenvalues --- 0.05747 0.05812 0.05988 0.06381 0.06594 Eigenvalues --- 0.07778 0.08289 0.08703 0.09347 0.12720 Eigenvalues --- 0.14756 0.15328 0.15619 0.15977 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16021 Eigenvalues --- 0.16044 0.16061 0.16071 0.16661 0.17112 Eigenvalues --- 0.18406 0.19228 0.20295 0.21983 0.22173 Eigenvalues --- 0.22681 0.22975 0.23212 0.23988 0.24097 Eigenvalues --- 0.24410 0.24670 0.24817 0.24986 0.25113 Eigenvalues --- 0.25162 0.25658 0.25954 0.26797 0.27614 Eigenvalues --- 0.28432 0.29198 0.29674 0.30255 0.31892 Eigenvalues --- 0.32728 0.33316 0.34083 0.34867 0.34964 Eigenvalues --- 0.35011 0.35047 0.35284 0.35419 0.35906 Eigenvalues --- 0.35934 0.35970 0.35982 0.36033 0.36068 Eigenvalues --- 0.36155 0.36191 0.36386 0.36506 0.36569 Eigenvalues --- 0.37815 0.41542 0.42260 0.42937 0.43411 Eigenvalues --- 0.43906 0.45080 0.45690 0.46184 0.46703 Eigenvalues --- 0.47141 0.47369 0.47992 0.48135 0.48312 Eigenvalues --- 0.48674 0.49485 0.49902 0.51158 0.52240 Eigenvalues --- 0.53655 0.53823 0.55967 0.57502 0.61082 Eigenvalues --- 0.65148 0.66502 1.28958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.83816555D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35488 0.64512 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 -0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 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D98 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D99 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D100 3.14055 0.00000 -0.00000 0.00000 -0.00000 3.14055 D101 -3.13888 0.00000 0.00000 -0.00000 0.00000 -3.13887 D102 0.00939 0.00000 0.00001 -0.00000 0.00001 0.00939 D103 0.00286 0.00000 0.00000 -0.00000 0.00000 0.00287 D104 -3.13206 -0.00000 0.00000 -0.00000 0.00000 -3.13205 D105 3.13977 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 0.00000 -3.14011 D111 3.13307 0.00000 -0.00000 0.00000 -0.00000 3.13307 D112 -0.00510 0.00000 -0.00000 0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 -0.00000 0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 -0.00000 0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 -0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 -0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 0.00000 -0.00000 0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-6.794523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573153 2.602393 2 9 0 -3.555968 -0.942274 1.735040 3 9 0 -6.925338 -0.954862 -1.503813 4 8 0 -0.782272 0.312689 -1.216029 5 7 0 -2.180288 1.986193 0.808049 6 7 0 1.562387 -1.045275 0.237841 7 7 0 -1.971448 2.726871 -0.301224 8 7 0 -3.793184 3.458427 0.801940 9 7 0 8.655584 0.780391 -1.744305 10 6 0 -1.502349 -0.185899 -0.116566 11 6 0 -0.864620 -1.548206 0.272390 12 6 0 -1.373806 0.812792 1.053180 13 6 0 -2.968284 -0.396083 -0.486352 14 6 0 -0.773467 -2.475646 -0.936041 15 6 0 0.490712 -1.367160 0.889010 16 6 0 -3.929218 -0.766705 0.446877 17 6 0 -3.407847 -0.222472 -1.795840 18 6 0 2.654877 -0.936537 1.066530 19 6 0 -5.260994 -0.960868 0.140618 20 6 0 -4.735423 -0.407290 -2.156525 21 6 0 -3.275424 2.425738 1.441473 22 6 0 2.395062 -1.185964 2.386776 23 6 0 -5.638975 -0.773572 -1.176852 24 6 0 3.951081 -0.572953 0.484811 25 6 0 -2.963688 3.596884 -0.256564 26 6 0 5.120254 -0.544671 1.252210 27 6 0 4.025846 -0.245111 -0.872700 28 6 0 6.330432 -0.196261 0.684972 29 6 0 5.231515 0.103997 -1.451133 30 6 0 6.392604 0.130800 -0.673652 31 6 0 7.641073 0.489367 -1.264465 32 1 0 -1.520554 -1.988214 1.024419 33 1 0 -0.330058 1.111112 1.134384 34 1 0 -1.696961 0.379133 1.994465 35 1 0 -0.096413 -2.052498 -1.673594 36 1 0 -1.753599 -2.609437 -1.390736 37 1 0 -0.395698 -3.450300 -0.632515 38 1 0 -1.018353 1.250868 -1.305915 39 1 0 -2.679190 0.058512 -2.541330 40 1 0 -5.972366 -1.243661 0.900834 41 1 0 -5.069643 -0.271742 -3.174084 42 1 0 -3.644178 1.973899 2.347057 43 1 0 3.069484 -1.163954 3.225227 44 1 0 -3.084429 4.355392 -1.011561 45 1 0 5.089824 -0.802483 2.301320 46 1 0 3.122191 -0.267654 -1.463141 47 1 0 7.229051 -0.178181 1.284236 48 1 0 5.281157 0.356836 -2.500335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523460 4.239945 6.279073 0.000000 5 N 4.942806 3.365669 6.042351 2.975224 0.000000 6 N 2.557727 5.333833 8.665045 3.074936 4.850005 7 N 5.855488 4.485498 6.288274 2.842408 1.350076 8 N 7.009344 4.504788 5.882516 4.799319 2.183792 9 N 9.330047 12.813876 15.679096 9.464193 11.197526 10 C 3.789007 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122475 6.343442 2.384345 3.809184 12 C 3.545640 2.882190 6.362572 2.397776 1.444774 13 C 4.969486 2.361838 4.123801 2.411107 2.823411 14 C 3.953881 4.150688 6.362442 2.802371 4.992895 15 C 1.743993 4.155950 7.803422 2.978854 4.287864 16 C 5.207841 1.352592 3.580129 3.719357 3.281410 17 C 6.196306 3.606545 3.604776 2.741573 3.628408 18 C 2.534032 6.246722 9.919048 4.310990 5.655792 19 C 6.517455 2.334446 2.339708 4.849885 4.315250 20 C 7.349437 4.101414 2.349807 4.126779 4.587611 21 C 5.786416 3.392402 5.781439 4.212256 1.339309 22 C 1.710950 5.991569 10.102472 5.032059 5.786949 23 C 7.459578 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619400 11.063316 5.107039 6.651871 25 C 6.974151 4.992118 6.161874 4.057720 2.083613 26 C 4.695259 8.698738 12.363665 6.455005 7.739539 27 C 4.961883 8.047996 10.992291 4.852526 6.805860 28 C 6.066075 9.969959 13.456659 7.379931 8.786956 29 C 6.276552 9.405649 12.202992 6.021998 7.973793 30 C 6.749781 10.292102 13.387883 7.197646 8.895639 31 C 8.172932 11.679912 14.639788 8.425337 10.148642 32 H 2.789930 2.396223 6.055697 3.295273 4.034597 33 H 3.242024 3.870875 7.397705 2.523176 2.072585 34 H 3.183078 2.295501 6.430662 3.338914 2.055196 35 H 4.383790 4.981958 6.918659 2.504771 5.178041 36 H 4.821773 3.974726 5.431140 3.084286 5.112391 37 H 3.909452 4.677908 7.044329 3.827534 5.900462 38 H 5.133282 4.527336 6.308476 0.971594 2.521833 39 H 6.389696 4.478577 4.486996 2.327945 3.896562 40 H 6.934938 2.574046 2.602669 5.817251 4.982010 41 H 8.297133 5.180765 2.588447 4.749431 5.413320 42 H 5.647102 2.981008 5.845754 4.862686 2.124070 43 H 2.443400 6.794588 11.059114 6.061457 6.582270 44 H 7.928034 5.985936 6.572190 4.656735 3.121146 45 H 4.425355 8.665445 12.604220 6.935190 7.928499 46 H 4.888333 7.435138 10.071085 3.955085 6.193094 47 H 6.764522 10.821446 14.447254 8.406757 9.666794 48 H 7.096622 9.885387 12.317147 6.198110 8.323063 6 7 8 9 10 6 N 0.000000 7 N 5.196890 0.000000 8 N 7.020234 2.251859 0.000000 9 N 7.587846 10.899774 12.985649 0.000000 10 C 3.202614 2.956075 4.401442 10.332805 0.000000 11 C 2.478809 4.453131 5.824370 10.006184 1.553662 12 C 3.569092 2.419770 3.593870 10.412283 1.543442 13 C 4.633884 3.283412 4.146975 11.750781 1.526396 14 C 2.979962 5.376275 6.881315 10.008101 2.538849 15 C 1.294650 4.923411 6.453344 8.843724 2.525640 16 C 5.502638 4.074014 4.242206 12.867480 2.558221 17 C 5.432871 3.604961 4.521721 12.105155 2.540123 18 C 1.375531 6.057573 7.807895 6.845226 4.386993 19 C 6.824595 4.961426 4.703401 14.151186 3.846314 20 C 6.767749 4.572161 4.958235 13.449892 3.829258 21 C 6.074625 2.197277 1.320427 12.458142 3.520216 22 C 2.308910 6.449964 7.897877 7.754130 4.738846 23 C 7.344031 5.144957 5.023185 14.389970 4.310597 24 C 2.447436 6.825177 8.736489 5.378926 5.500124 25 C 6.502263 1.320401 1.351911 12.047966 4.057654 26 C 3.733359 7.962938 9.781459 4.820109 6.772086 27 C 2.818189 6.717648 8.812369 4.821393 5.579981 28 C 4.863641 8.856551 10.763737 3.501652 7.873692 29 C 4.199519 7.751414 9.888060 3.502529 6.870956 30 C 5.054203 8.765595 10.816689 2.586377 7.920917 31 C 6.446896 9.916391 11.992814 1.159385 9.239904 32 H 3.318488 4.918603 5.905950 10.903430 2.133194 33 H 3.005851 2.714002 4.196862 9.441292 2.149738 34 H 3.967116 3.295058 3.911307 11.014291 2.193988 35 H 2.723913 5.314275 7.082703 9.199333 2.808058 36 H 4.011811 5.450750 6.766588 10.952947 2.749577 37 H 3.221143 6.383587 7.831417 10.052887 3.485283 38 H 3.783606 2.023951 4.125052 9.695288 1.926941 39 H 5.189712 3.555152 4.896719 11.385670 2.706321 40 H 7.566467 5.763455 5.183459 15.002349 4.704786 41 H 7.498227 5.181101 5.599310 13.839549 4.699082 42 H 6.377501 3.221550 2.147886 13.017214 3.914281 43 H 3.348119 7.279105 8.621772 7.725363 5.746811 44 H 7.233332 2.096517 2.143750 12.294123 4.891555 45 H 4.093862 8.312108 9.965507 5.620250 7.048623 46 H 2.435369 6.021826 8.175371 5.638784 4.817294 47 H 5.827338 9.777637 11.616677 3.482228 8.843056 48 H 4.826259 7.940620 10.142414 3.483926 7.210609 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889889 3.056800 0.000000 15 C 1.499975 2.873251 3.846982 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.845999 4.482390 17 C 3.535980 3.650481 1.392163 3.571555 4.870062 18 C 3.659461 4.392109 5.858624 4.258250 2.213720 19 C 4.437390 4.369081 2.443070 4.857123 5.814403 20 C 4.710035 4.805338 2.431539 4.633009 6.124470 21 C 4.792803 2.523592 3.431256 5.994658 5.373553 22 C 3.902226 4.469661 6.135491 4.769063 2.429543 23 C 5.049240 5.067669 2.784220 5.160254 6.495630 24 C 4.918050 5.531523 6.989424 5.287761 3.573275 25 C 5.581920 3.463282 3.999576 6.491100 6.155238 26 C 6.147020 6.637405 8.274608 6.576706 4.716043 27 C 5.189021 5.829615 7.006419 5.292702 4.106066 28 C 7.332581 7.778756 9.374329 7.634701 5.959443 29 C 6.546997 7.099594 8.271492 6.555889 5.487785 30 C 7.508752 7.985248 9.377575 7.629874 6.286344 31 C 8.880340 9.313653 10.674640 8.927690 7.694921 32 H 1.090598 2.804994 2.629303 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165105 2.622156 34 H 2.715321 1.085590 2.893385 4.194099 3.009565 35 H 2.152047 4.156551 3.521491 1.086941 2.716864 36 H 2.163905 4.222395 2.681848 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752824 3.734843 39 H 3.713655 3.897880 2.124422 3.553969 4.883448 40 H 5.155265 5.039739 3.415726 5.649818 6.464269 41 H 5.584780 5.718845 3.413953 5.321951 6.973251 42 H 4.943218 2.859524 3.755243 6.230422 5.512340 43 H 4.933971 5.326175 7.128821 5.814203 3.485580 44 H 6.436501 4.442905 4.781824 7.211749 7.010093 45 H 6.334671 6.778309 8.536356 6.903489 4.844100 46 H 4.532830 5.264335 6.169644 4.508793 3.696784 47 H 8.270931 8.662826 10.352202 8.616743 6.853837 48 H 7.006266 7.558036 8.525039 6.865016 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742379 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407104 4.184585 6.827441 4.135675 4.806582 22 C 6.628386 7.217780 1.368491 7.981922 8.490685 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882772 7.712200 1.466539 9.226660 9.080719 25 C 4.524156 4.141755 7.339670 5.119421 4.773082 26 C 9.087949 9.062171 2.503222 10.448883 10.429416 27 C 8.080618 7.490827 2.473507 9.369338 8.856316 28 C 10.278254 10.049338 3.768726 11.629363 11.426801 29 C 9.395722 8.652397 3.749720 10.665849 10.004941 30 C 10.421186 9.870813 4.258879 11.732907 11.239281 31 C 11.763420 11.084571 5.685850 13.059125 12.440957 32 H 2.761758 3.825387 4.306044 3.978371 4.790941 33 H 4.117379 4.453924 3.620402 5.440109 5.704635 34 H 2.948041 4.201842 4.640102 4.234936 5.203982 35 H 4.565091 3.785437 4.040204 5.581748 4.945740 36 H 3.392021 2.932277 5.317087 4.167090 3.785123 37 H 4.566458 4.565659 4.302530 5.519612 5.515046 38 H 3.951710 2.849638 4.889362 4.998423 4.158080 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634298 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347064 4.695050 7.056095 4.011897 5.209906 43 H 7.540483 8.249444 2.209884 8.885546 9.510645 44 H 5.392270 4.655806 8.078528 5.858973 5.169125 45 H 9.207788 9.451643 2.733431 10.575119 10.796483 46 H 7.322540 6.538665 2.658011 8.563316 7.889384 47 H 11.205110 11.073953 4.641720 12.566689 12.451504 48 H 9.735472 8.736745 4.614400 10.947507 10.051566 21 22 23 24 25 21 C 0.000000 22 C 6.789138 0.000000 23 C 4.762099 8.798594 0.000000 24 C 7.882241 2.532677 9.735017 0.000000 25 C 2.086167 7.653697 5.206245 8.108711 0.000000 26 C 8.907669 3.020790 11.032396 1.398810 9.207551 27 C 8.111558 3.764152 9.684036 1.398536 7.999633 28 C 9.985972 4.400317 12.127093 2.417286 10.082415 29 C 9.280391 4.943583 10.909304 2.417778 8.988248 30 C 10.159294 5.203887 12.076009 2.792551 9.986386 31 C 11.412341 6.607491 13.340254 4.219542 11.096552 32 H 4.768278 4.222755 4.825179 5.677405 5.909050 33 H 3.240019 3.777740 6.089207 4.646092 3.879408 34 H 2.643093 4.398646 5.188975 5.923335 4.126215 35 H 6.313822 4.841997 5.709851 4.819748 6.491900 36 H 5.974140 5.788546 4.302592 6.341003 6.424102 37 H 6.864552 4.693791 5.912118 5.331232 7.509908 38 H 3.744707 5.587980 5.046302 5.588229 3.223237 39 H 4.671399 7.182130 3.363702 7.315516 4.221513 40 H 4.585878 8.498541 2.156134 9.954784 5.815720 41 H 5.639059 9.353117 2.136565 9.739184 5.283298 42 H 1.077135 6.816064 4.893439 8.224498 3.142609 43 H 7.505033 1.076257 9.765653 2.938771 8.437275 44 H 3.126886 8.501773 5.732303 8.719295 1.077002 45 H 9.007670 2.723253 11.278548 2.156183 9.526607 46 H 7.524668 4.024161 8.780430 2.138874 7.309474 47 H 10.823544 5.059513 13.114783 3.397059 10.978028 48 H 9.645377 5.881635 11.057971 3.397750 9.138375 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115555 8.060043 7.489735 8.366106 33 H 5.697491 4.984137 6.802450 6.215325 7.030234 34 H 6.919449 6.431238 8.153826 7.742843 8.521830 35 H 6.168265 4.571772 7.093151 5.752111 6.919106 36 H 7.648417 6.265810 8.688126 7.493877 8.624600 37 H 6.513110 5.466349 7.587184 6.705870 7.675091 38 H 6.888430 5.279164 7.749997 6.355883 7.521742 39 H 8.694028 6.916215 9.573256 7.985603 9.262338 40 H 11.120175 10.203272 12.349189 11.527137 12.540360 41 H 11.113082 9.382164 12.035768 10.451009 11.738710 42 H 9.184616 8.609303 10.342387 9.833651 10.642307 43 H 2.912381 4.307191 4.245362 5.305696 5.284011 44 H 9.821003 8.469942 10.594119 9.350000 10.381499 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347453 3.321925 0.000000 34 H 9.890988 2.564456 1.773120 0.000000 35 H 8.154579 3.051489 4.236479 4.682867 0.000000 36 H 9.893351 2.504637 4.716480 4.516010 1.771004 37 H 8.972738 2.479603 4.892108 4.822745 1.768409 38 H 8.692943 4.021730 2.539358 3.480365 3.449259 39 H 10.407875 4.271545 4.487456 4.651990 3.446747 40 H 13.893078 4.515337 6.118426 4.701976 6.465966 41 H 12.875878 5.759318 6.552774 6.205846 5.491410 42 H 11.941684 4.685882 3.632956 2.541506 6.705531 43 H 6.617418 5.156686 4.593957 5.158962 5.900074 44 H 11.403793 6.843409 4.766234 5.174156 7.101238 45 H 4.570839 6.836192 5.865041 6.895710 6.652784 46 H 4.586158 5.541061 4.534992 5.966372 3.686377 47 H 2.666694 8.938641 7.669736 8.971550 8.119375 48 H 2.667235 8.011643 6.727990 8.300473 5.950349 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930615 4.789797 0.000000 39 H 3.049350 4.601052 2.388795 0.000000 40 H 4.991456 6.190286 5.969477 4.938538 0.000000 41 H 4.431850 6.197465 4.713952 2.494737 4.285381 42 H 6.209054 6.989450 4.556527 5.338186 4.226667 43 H 6.830715 5.667190 6.563005 8.233764 9.336178 44 H 7.100966 8.264489 3.740772 4.579037 6.583831 45 H 7.983032 6.760863 7.385000 9.195116 11.159214 46 H 5.409484 4.816090 4.413019 5.909730 9.447325 47 H 9.682690 8.515720 8.761891 10.623757 13.249892 48 H 7.714777 7.085882 6.473775 7.966041 11.864709 41 42 43 44 45 41 H 0.000000 42 H 6.128446 0.000000 43 H 10.391950 7.462611 0.000000 44 H 5.479776 4.155135 9.288929 0.000000 45 H 11.553203 9.164779 2.250786 10.217498 0.000000 46 H 8.368602 8.082445 4.773565 7.752329 4.281213 47 H 13.082173 11.134996 4.694804 11.497470 2.449592 48 H 10.391733 10.284635 6.323476 9.390843 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897528 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1207060479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0808834717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3181 2888. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3167 2853. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 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 0.000000662 -0.000003365 -0.000002060 2 9 0.000000394 -0.000003602 -0.000000922 3 9 0.000000240 -0.000000247 -0.000000782 4 8 -0.000000213 0.000001374 0.000000612 5 7 -0.000000705 -0.000001880 0.000003121 6 7 0.000000349 0.000000179 -0.000001434 7 7 -0.000000772 -0.000000147 0.000004058 8 7 -0.000001049 -0.000002385 0.000005243 9 7 -0.000000410 0.000005316 0.000000737 10 6 0.000000047 -0.000000400 0.000000017 11 6 0.000000483 -0.000000650 -0.000002013 12 6 -0.000000277 -0.000001946 0.000001341 13 6 0.000000103 -0.000000321 -0.000000209 14 6 0.000000764 0.000001061 -0.000003248 15 6 0.000000494 -0.000001071 -0.000001788 16 6 0.000000163 -0.000001956 -0.000000756 17 6 -0.000000066 0.000001346 0.000000013 18 6 0.000000310 -0.000000585 -0.000001338 19 6 0.000000315 -0.000001972 -0.000000935 20 6 -0.000000054 0.000001389 -0.000000148 21 6 -0.000000860 -0.000003101 0.000003612 22 6 0.000000487 -0.000002516 -0.000001599 23 6 0.000000147 -0.000000285 -0.000000556 24 6 0.000000200 0.000000672 -0.000000908 25 6 -0.000001461 -0.000000735 0.000005238 26 6 0.000000179 -0.000000013 -0.000000903 27 6 -0.000000023 0.000002539 -0.000000379 28 6 0.000000094 0.000001199 -0.000000501 29 6 -0.000000153 0.000003762 -0.000000019 30 6 -0.000000124 0.000003085 -0.000000023 31 6 -0.000000220 0.000004352 0.000000369 32 1 0.000000686 -0.000001942 -0.000002523 33 1 -0.000000344 -0.000001688 0.000001685 34 1 -0.000000026 -0.000003330 0.000000738 35 1 0.000000553 0.000002282 -0.000002689 36 1 0.000000761 0.000001333 -0.000003383 37 1 0.000001099 0.000000739 -0.000004624 38 1 -0.000000518 0.000001511 0.000001934 39 1 -0.000000186 0.000002627 0.000000355 40 1 0.000000450 -0.000003266 -0.000001268 41 1 -0.000000119 0.000002699 0.000000040 42 1 -0.000000550 -0.000004483 0.000003046 43 1 0.000000537 -0.000003441 -0.000001661 44 1 -0.000001546 0.000000358 0.000006362 45 1 0.000000365 -0.000001471 -0.000001255 46 1 -0.000000028 0.000003071 -0.000000408 47 1 0.000000106 0.000000664 -0.000000518 48 1 -0.000000285 0.000005239 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006362 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000024 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 29 DE= -7.46D-11 DEPred=-6.79D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00119 0.00214 0.00305 0.00377 0.00633 Eigenvalues --- 0.00746 0.00967 0.01371 0.01392 0.01594 Eigenvalues --- 0.01773 0.01865 0.01924 0.02108 0.02119 Eigenvalues --- 0.02180 0.02185 0.02194 0.02224 0.02227 Eigenvalues --- 0.02234 0.02243 0.02256 0.02262 0.02287 Eigenvalues --- 0.02302 0.02316 0.02319 0.02332 0.02416 Eigenvalues --- 0.02514 0.02539 0.03078 0.03105 0.03992 Eigenvalues --- 0.04704 0.04926 0.05242 0.05570 0.05668 Eigenvalues --- 0.05751 0.05800 0.05990 0.06336 0.06600 Eigenvalues --- 0.07788 0.08277 0.08668 0.09372 0.12785 Eigenvalues --- 0.14845 0.15372 0.15626 0.15979 0.15998 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16021 Eigenvalues --- 0.16028 0.16055 0.16070 0.16634 0.17113 Eigenvalues --- 0.18404 0.19261 0.20537 0.21988 0.22179 Eigenvalues --- 0.22817 0.23020 0.23230 0.23985 0.24069 Eigenvalues --- 0.24477 0.24679 0.24781 0.24983 0.25118 Eigenvalues --- 0.25176 0.25648 0.25975 0.26882 0.27697 Eigenvalues --- 0.28549 0.29252 0.29686 0.30306 0.31944 Eigenvalues --- 0.32767 0.33310 0.34162 0.34862 0.34964 Eigenvalues --- 0.35008 0.35058 0.35301 0.35420 0.35908 Eigenvalues --- 0.35935 0.35967 0.35999 0.36021 0.36059 Eigenvalues --- 0.36151 0.36199 0.36381 0.36508 0.36558 Eigenvalues --- 0.37703 0.41535 0.42272 0.42935 0.43405 Eigenvalues --- 0.43920 0.45279 0.45838 0.46228 0.46673 Eigenvalues --- 0.47148 0.47361 0.47953 0.48138 0.48354 Eigenvalues --- 0.48722 0.49513 0.49700 0.51190 0.52368 Eigenvalues --- 0.53649 0.53854 0.56040 0.57533 0.61229 Eigenvalues --- 0.65285 0.66506 1.28960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.56017870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75872 0.24128 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 -0.00000 0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 0.00000 2.59938 R12 2.49520 0.00000 -0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 0.00000 -0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 -0.00000 0.00000 0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83454 0.00000 -0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 -0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 -0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 -0.00000 0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 -0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 -0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 -0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 -0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 -0.00000 0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 -0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 -0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 0.00000 2.64337 R41 2.64285 -0.00000 -0.00000 0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 -0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 -0.00000 0.00000 -0.00000 2.64338 R48 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 -0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 -0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 -0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 -0.00000 0.00000 1.86543 A3 2.09281 0.00000 -0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 -0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 -0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 -0.00000 0.00000 -0.00000 1.79131 A9 1.87188 -0.00000 -0.00000 0.00000 -0.00000 1.87188 A10 1.89717 0.00000 -0.00000 0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92138 -0.00000 0.00000 -0.00000 0.00000 1.92138 A13 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 -0.00000 -0.00000 0.00000 -0.00000 1.93124 A15 1.93817 0.00000 -0.00000 0.00000 0.00000 1.93817 A16 1.94762 -0.00000 -0.00000 0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 0.00000 -0.00000 0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 -0.00000 0.00000 0.00000 1.88114 A24 1.88990 0.00000 -0.00000 -0.00000 -0.00000 1.88990 A25 1.95397 -0.00000 0.00000 -0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 0.00000 -0.00000 0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 -0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 -0.00000 0.00000 0.00000 1.90204 A34 1.89824 0.00000 -0.00000 0.00000 -0.00000 1.89824 A35 1.89533 0.00000 -0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 -0.00000 0.00000 0.00000 1.98668 A37 2.11773 0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 -0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 -0.00000 -0.00000 0.00000 -0.00000 2.07522 A40 2.04802 -0.00000 -0.00000 0.00000 0.00000 2.04802 A41 2.15992 0.00000 0.00000 -0.00000 0.00000 2.15992 A42 2.12916 -0.00000 -0.00000 0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 0.00000 -0.00000 0.00000 0.00000 2.09523 A45 1.99985 0.00000 -0.00000 0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 -0.00000 0.00000 0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 -0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 -0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 0.00000 -0.00000 0.00000 2.06729 A52 2.12268 -0.00000 -0.00000 0.00000 -0.00000 2.12268 A53 2.09321 0.00000 -0.00000 0.00000 0.00000 2.09321 A54 1.92648 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 -0.00000 0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 -0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 0.00000 -0.00157 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=-6.141607D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573152 2.602390 2 9 0 -3.555969 -0.942278 1.735038 3 9 0 -6.925337 -0.954861 -1.503816 4 8 0 -0.782272 0.312694 -1.216026 5 7 0 -2.180290 1.986192 0.808056 6 7 0 1.562387 -1.045274 0.237839 7 7 0 -1.971447 2.726875 -0.301214 8 7 0 -3.793190 3.458423 0.801945 9 7 0 8.655588 0.780381 -1.744307 10 6 0 -1.502350 -0.185897 -0.116564 11 6 0 -0.864620 -1.548204 0.272388 12 6 0 -1.373808 0.812791 1.053185 13 6 0 -2.968284 -0.396081 -0.486352 14 6 0 -0.773467 -2.475642 -0.936045 15 6 0 0.490713 -1.367159 0.889008 16 6 0 -3.929219 -0.766706 0.446875 17 6 0 -3.407847 -0.222467 -1.795840 18 6 0 2.654877 -0.936536 1.066528 19 6 0 -5.260993 -0.960870 0.140616 20 6 0 -4.735423 -0.407285 -2.156525 21 6 0 -3.275430 2.425732 1.441477 22 6 0 2.395061 -1.185962 2.386774 23 6 0 -5.638975 -0.773571 -1.176854 24 6 0 3.951082 -0.572953 0.484809 25 6 0 -2.963691 3.596884 -0.256555 26 6 0 5.120251 -0.544651 1.252213 27 6 0 4.025851 -0.245132 -0.872706 28 6 0 6.330429 -0.196244 0.684975 29 6 0 5.231521 0.103974 -1.451139 30 6 0 6.392606 0.130795 -0.673654 31 6 0 7.641076 0.489360 -1.264467 32 1 0 -1.520553 -1.988214 1.024417 33 1 0 -0.330060 1.111111 1.134389 34 1 0 -1.696963 0.379129 1.994468 35 1 0 -0.096414 -2.052492 -1.673598 36 1 0 -1.753599 -2.609432 -1.390741 37 1 0 -0.395697 -3.450297 -0.632522 38 1 0 -1.018352 1.250874 -1.305909 39 1 0 -2.679190 0.058521 -2.541329 40 1 0 -5.972366 -1.243666 0.900830 41 1 0 -5.069643 -0.271734 -3.174084 42 1 0 -3.644187 1.973888 2.347058 43 1 0 3.069484 -1.163952 3.225225 44 1 0 -3.084431 4.355394 -1.011550 45 1 0 5.089818 -0.802445 2.301327 46 1 0 3.122199 -0.267689 -1.463151 47 1 0 7.229045 -0.178148 1.284243 48 1 0 5.281167 0.356795 -2.500345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523457 4.239945 6.279074 0.000000 5 N 4.942802 3.365669 6.042352 2.975224 0.000000 6 N 2.557727 5.333834 8.665045 3.074936 4.850007 7 N 5.855483 4.485501 6.288279 2.842409 1.350076 8 N 7.009342 4.504787 5.882513 4.799317 2.183792 9 N 9.330047 12.813880 15.679098 9.464196 11.197535 10 C 3.789006 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122475 6.343441 2.384345 3.809185 12 C 3.545637 2.882190 6.362572 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823411 14 C 3.953882 4.150688 6.362440 2.802371 4.992895 15 C 1.743993 4.155950 7.803422 2.978854 4.287864 16 C 5.207840 1.352592 3.580129 3.719357 3.281410 17 C 6.196305 3.606545 3.604776 2.741574 3.628408 18 C 2.534033 6.246723 9.919048 4.310989 5.655793 19 C 6.517455 2.334446 2.339707 4.849885 4.315251 20 C 7.349436 4.101414 2.349807 4.126780 4.587612 21 C 5.786414 3.392399 5.781434 4.212254 1.339309 22 C 1.710950 5.991569 10.102471 5.032056 5.786947 23 C 7.459578 3.584201 1.339588 4.976854 4.849605 24 C 3.972344 7.619401 11.063316 5.107039 6.651874 25 C 6.974147 4.992117 6.161873 4.057718 2.083613 26 C 4.695259 8.698737 12.363663 6.455000 7.739532 27 C 4.961884 8.048002 10.992294 4.852534 6.805876 28 C 6.066074 9.969958 13.456658 7.379929 8.786952 29 C 6.276553 9.405655 12.202995 6.022005 7.973810 30 C 6.749782 10.292105 13.387884 7.197648 8.895646 31 C 8.172933 11.679916 14.639790 8.425340 10.148649 32 H 2.789930 2.396223 6.055697 3.295273 4.034597 33 H 3.242020 3.870875 7.397705 2.523176 2.072585 34 H 3.183076 2.295501 6.430662 3.338914 2.055196 35 H 4.383791 4.981957 6.918657 2.504771 5.178041 36 H 4.821774 3.974724 5.431139 3.084287 5.112391 37 H 3.909454 4.677907 7.044328 3.827534 5.900462 38 H 5.133278 4.527336 6.308479 0.971594 2.521832 39 H 6.389695 4.478577 4.486996 2.327945 3.896562 40 H 6.934937 2.574046 2.602669 5.817252 4.982011 41 H 8.297133 5.180765 2.588447 4.749431 5.413320 42 H 5.647101 2.981003 5.845746 4.862683 2.124070 43 H 2.443399 6.794588 11.059114 6.061454 6.582267 44 H 7.928030 5.985936 6.572191 4.656733 3.121146 45 H 4.425354 8.665440 12.604217 6.935182 7.928482 46 H 4.888334 7.435147 10.071089 3.955100 6.193122 47 H 6.764522 10.821443 14.447252 8.406752 9.666784 48 H 7.096623 9.885395 12.317152 6.198121 8.323088 6 7 8 9 10 6 N 0.000000 7 N 5.196891 0.000000 8 N 7.020236 2.251859 0.000000 9 N 7.587847 10.899781 12.985661 0.000000 10 C 3.202615 2.956076 4.401440 10.332809 0.000000 11 C 2.478809 4.453132 5.824369 10.006184 1.553662 12 C 3.569095 2.419770 3.593870 10.412290 1.543442 13 C 4.633885 3.283415 4.146972 11.750784 1.526396 14 C 2.979961 5.376277 6.881313 10.008099 2.538849 15 C 1.294650 4.923411 6.453344 8.843725 2.525640 16 C 5.502639 4.074017 4.242204 12.867483 2.558221 17 C 5.432872 3.604965 4.521717 12.105157 2.540123 18 C 1.375531 6.057572 7.807896 6.845227 4.386992 19 C 6.824595 4.961430 4.703398 14.151188 3.846314 20 C 6.767749 4.572166 4.958230 13.449894 3.829258 21 C 6.074628 2.197278 1.320427 12.458154 3.520214 22 C 2.308910 6.449959 7.897876 7.754130 4.738845 23 C 7.344031 5.144962 5.023181 14.389972 4.310597 24 C 2.447436 6.825177 8.736493 5.378927 5.500125 25 C 6.502265 1.320401 1.351911 12.047976 4.057653 26 C 3.733360 7.962927 9.781451 4.820109 6.772083 27 C 2.818189 6.717664 8.812388 4.821393 5.579987 28 C 4.863642 8.856542 10.763732 3.501652 7.873690 29 C 4.199519 7.751431 9.888080 3.502529 6.870962 30 C 5.054204 8.765599 10.816698 2.586377 7.920920 31 C 6.446897 9.916397 11.992824 1.159385 9.239907 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005854 2.714000 4.196863 9.441300 2.149738 34 H 3.967119 3.295058 3.911308 11.014297 2.193988 35 H 2.723912 5.314276 7.082701 9.199332 2.808057 36 H 4.011811 5.450752 6.766585 10.952945 2.749577 37 H 3.221141 6.383589 7.831415 10.052883 3.485283 38 H 3.783605 2.023952 4.125051 9.695291 1.926942 39 H 5.189713 3.555156 4.896714 11.385672 2.706321 40 H 7.566467 5.763459 5.183457 15.002352 4.704786 41 H 7.498227 5.181106 5.599305 13.839551 4.699083 42 H 6.377504 3.221550 2.147886 13.017227 3.914278 43 H 3.348119 7.279100 8.621771 7.725363 5.746809 44 H 7.233333 2.096517 2.143750 12.294133 4.891554 45 H 4.093863 8.312086 9.965489 5.620250 7.048617 46 H 2.435368 6.021856 8.175401 5.638785 4.817306 47 H 5.827339 9.777622 11.616666 3.482228 8.843053 48 H 4.826258 7.940647 10.142444 3.483926 7.210619 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889889 3.056799 0.000000 15 C 1.499975 2.873252 3.846982 2.481472 0.000000 16 C 3.167483 3.064726 1.389845 3.845998 4.482390 17 C 3.535980 3.650481 1.392163 3.571555 4.870062 18 C 3.659461 4.392109 5.858624 4.258249 2.213720 19 C 4.437390 4.369081 2.443070 4.857121 5.814403 20 C 4.710035 4.805338 2.431540 4.633009 6.124470 21 C 4.792801 2.523592 3.431252 5.994656 5.373554 22 C 3.902226 4.469659 6.135490 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160252 6.495630 24 C 4.918050 5.531526 6.989425 5.287760 3.573275 25 C 5.581919 3.463282 3.999575 6.491098 6.155237 26 C 6.147020 6.637399 8.274605 6.576710 4.716043 27 C 5.189021 5.829629 7.006424 5.292696 4.106066 28 C 7.332582 7.778753 9.374328 7.634704 5.959443 29 C 6.546997 7.099607 8.271497 6.555884 5.487785 30 C 7.508753 7.985254 9.377577 7.629873 6.286345 31 C 8.880341 9.313659 10.674643 8.927689 7.694921 32 H 1.090598 2.804994 2.629303 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165105 2.622157 34 H 2.715321 1.085590 2.893385 4.194099 3.009566 35 H 2.152047 4.156552 3.521490 1.086941 2.716863 36 H 2.163905 4.222395 2.681847 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425610 2.680741 3.752824 3.734841 39 H 3.713655 3.897880 2.124422 3.553969 4.883447 40 H 5.155265 5.039739 3.415726 5.649817 6.464269 41 H 5.584780 5.718845 3.413953 5.321951 6.973251 42 H 4.943216 2.859524 3.755237 6.230419 5.512341 43 H 4.933971 5.326173 7.128820 5.814204 3.485579 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334672 6.778296 8.536351 6.903497 4.844101 46 H 4.532829 5.264358 6.169653 4.508781 3.696784 47 H 8.270932 8.662819 10.352199 8.616748 6.853837 48 H 7.006266 7.558055 8.525047 6.865007 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615371 6.742379 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407100 4.184580 6.827443 4.135671 4.806577 22 C 6.628386 7.217779 1.368491 7.981921 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882773 7.712200 1.466539 9.226661 9.080719 25 C 4.524155 4.141752 7.339670 5.119421 4.773080 26 C 9.087947 9.062168 2.503222 10.448882 10.429414 27 C 8.080623 7.490832 2.473507 9.369342 8.856320 28 C 10.278254 10.049336 3.768726 11.629362 11.426800 29 C 9.395727 8.652402 3.749720 10.665853 10.004945 30 C 10.421188 9.870815 4.258879 11.732909 11.239283 31 C 11.763423 11.084573 5.685851 13.059128 12.440959 32 H 2.761758 3.825387 4.306044 3.978371 4.790941 33 H 4.117379 4.453924 3.620403 5.440110 5.704635 34 H 2.948042 4.201842 4.640103 4.234936 5.203982 35 H 4.565090 3.785436 4.040204 5.581746 4.945739 36 H 3.392019 2.932277 5.317087 4.167088 3.785123 37 H 4.566457 4.565659 4.302530 5.519610 5.515046 38 H 3.951712 2.849641 4.889359 4.998425 4.158083 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634299 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347058 4.695043 7.056099 4.011889 5.209898 43 H 7.540482 8.249443 2.209884 8.885545 9.510644 44 H 5.392271 4.655805 8.078526 5.858974 5.169125 45 H 9.207784 9.451638 2.733431 10.575115 10.796479 46 H 7.322548 6.538672 2.658011 8.563322 7.889390 47 H 11.205108 11.073950 4.641720 12.566686 12.451501 48 H 9.735479 8.736752 4.614400 10.947514 10.051572 21 22 23 24 25 21 C 0.000000 22 C 6.789138 0.000000 23 C 4.762094 8.798594 0.000000 24 C 7.882245 2.532677 9.735017 0.000000 25 C 2.086167 7.653694 5.206244 8.108714 0.000000 26 C 8.907663 3.020789 11.032394 1.398810 9.207542 27 C 8.111576 3.764153 9.684039 1.398536 7.999651 28 C 9.985969 4.400316 12.127092 2.417286 10.082409 29 C 9.280409 4.943583 10.909308 2.417778 8.988267 30 C 10.159303 5.203887 12.076011 2.792551 9.986393 31 C 11.412352 6.607491 13.340256 4.219542 11.096561 32 H 4.768276 4.222755 4.825179 5.677405 5.909049 33 H 3.240021 3.777738 6.089207 4.646095 3.879408 34 H 2.643093 4.398645 5.188975 5.923338 4.126215 35 H 6.313820 4.841998 5.709849 4.819748 6.491897 36 H 5.974136 5.788546 4.302590 6.341003 6.424100 37 H 6.864550 4.693793 5.912117 5.331230 7.509907 38 H 3.744705 5.587975 5.046305 5.588227 3.223236 39 H 4.671395 7.182128 3.363702 7.315516 4.221510 40 H 4.585875 8.498541 2.156133 9.954785 5.815720 41 H 5.639053 9.353116 2.136565 9.739184 5.283296 42 H 1.077135 6.816066 4.893431 8.224504 3.142609 43 H 7.505033 1.076257 9.765652 2.938771 8.437272 44 H 3.126886 8.501769 5.732304 8.719296 1.077002 45 H 9.007654 2.723251 11.278545 2.156183 9.526587 46 H 7.524696 4.024162 8.780436 2.138874 7.309505 47 H 10.823535 5.059512 13.114781 3.397059 10.978014 48 H 9.645404 5.881636 11.057977 3.397750 9.138405 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697485 4.984154 6.802446 6.215341 7.030241 34 H 6.919445 6.431250 8.153824 7.742855 8.521835 35 H 6.168269 4.571765 7.093154 5.752105 6.919105 36 H 7.648421 6.265805 8.688129 7.493872 8.624600 37 H 6.513116 5.466338 7.587189 6.705859 7.675088 38 H 6.888421 5.279174 7.749991 6.355893 7.521744 39 H 8.694025 6.916219 9.573254 7.985607 9.262339 40 H 11.120173 10.203276 12.349189 11.527141 12.540362 41 H 11.113080 9.382167 12.035767 10.451012 11.738711 42 H 9.184612 8.609321 10.342387 9.833670 10.642317 43 H 2.912380 4.307192 4.245361 5.305697 5.284011 44 H 9.820992 8.469960 10.594111 9.350019 10.381505 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347461 3.321925 0.000000 34 H 9.890994 2.564456 1.773120 0.000000 35 H 8.154578 3.051489 4.236480 4.682867 0.000000 36 H 9.893350 2.504637 4.716480 4.516010 1.771004 37 H 8.972734 2.479603 4.892108 4.822745 1.768409 38 H 8.692946 4.021730 2.539356 3.480364 3.449259 39 H 10.407877 4.271546 4.487456 4.651990 3.446747 40 H 13.893081 4.515337 6.118426 4.701977 6.465964 41 H 12.875879 5.759319 6.552774 6.205846 5.491408 42 H 11.941696 4.685879 3.632958 2.541507 6.705528 43 H 6.617419 5.156685 4.593954 5.158961 5.900074 44 H 11.403801 6.843408 4.766234 5.174157 7.101236 45 H 4.570839 6.836194 5.865025 6.895699 6.652792 46 H 4.586158 5.541060 4.535020 5.966391 3.686364 47 H 2.666694 8.938642 7.669728 8.971544 8.119380 48 H 2.667235 8.011642 6.728013 8.300490 5.950340 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930617 4.789797 0.000000 39 H 3.049351 4.601053 2.388798 0.000000 40 H 4.991454 6.190285 5.969479 4.938538 0.000000 41 H 4.431850 6.197465 4.713955 2.494737 4.285381 42 H 6.209049 6.989447 4.556525 5.338181 4.226659 43 H 6.830716 5.667191 6.562999 8.233762 9.336178 44 H 7.100965 8.264488 3.740772 4.579035 6.583832 45 H 7.983039 6.760877 7.384985 9.195111 11.159210 46 H 5.409474 4.816070 4.413040 5.909738 9.447331 47 H 9.682695 8.515729 8.761881 10.623754 13.249891 48 H 7.714768 7.085865 6.473793 7.966049 11.864715 41 42 43 44 45 41 H 0.000000 42 H 6.128438 0.000000 43 H 10.391949 7.462613 0.000000 44 H 5.479775 4.155134 9.288924 0.000000 45 H 11.553200 9.164767 2.250783 10.217475 0.000000 46 H 8.368607 8.082471 4.773567 7.752361 4.281213 47 H 13.082170 11.134991 4.694803 11.497454 2.449592 48 H 10.391738 10.284661 6.323478 9.390875 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897530 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1206752873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0808527075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2201 2052. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2602 2150. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000637 -0.000003325 -0.000002100 2 9 0.000000369 -0.000003619 -0.000000951 3 9 0.000000208 -0.000000248 -0.000000790 4 8 -0.000000252 0.000001438 0.000000596 5 7 -0.000000578 -0.000001842 0.000003070 6 7 0.000000323 0.000000195 -0.000001406 7 7 -0.000001229 -0.000000518 0.000003792 8 7 -0.000001394 -0.000002628 0.000004900 9 7 -0.000000344 0.000005357 0.000000710 10 6 0.000000056 -0.000000341 -0.000000010 11 6 0.000000510 -0.000000703 -0.000001953 12 6 -0.000000238 -0.000001940 0.000001363 13 6 0.000000097 -0.000000306 -0.000000271 14 6 0.000000737 0.000001043 -0.000003261 15 6 0.000000457 -0.000001081 -0.000001756 16 6 0.000000240 -0.000001941 -0.000000674 17 6 -0.000000064 0.000001339 0.000000014 18 6 0.000000323 -0.000000577 -0.000001296 19 6 0.000000294 -0.000001968 -0.000000884 20 6 -0.000000014 0.000001390 -0.000000155 21 6 -0.000000669 -0.000003005 0.000003793 22 6 0.000000507 -0.000002544 -0.000001625 23 6 0.000000162 -0.000000270 -0.000000641 24 6 0.000000204 0.000000646 -0.000000873 25 6 -0.000000948 -0.000000268 0.000005615 26 6 0.000000274 -0.000000015 -0.000000894 27 6 0.000000031 0.000002592 -0.000000484 28 6 0.000000089 0.000001187 -0.000000593 29 6 -0.000000055 0.000003799 0.000000036 30 6 -0.000000058 0.000003109 -0.000000075 31 6 -0.000000512 0.000004256 0.000000497 32 1 0.000000701 -0.000001953 -0.000002537 33 1 -0.000000343 -0.000001682 0.000001702 34 1 -0.000000040 -0.000003339 0.000000757 35 1 0.000000558 0.000002282 -0.000002702 36 1 0.000000769 0.000001330 -0.000003382 37 1 0.000001095 0.000000747 -0.000004625 38 1 -0.000000542 0.000001456 0.000001935 39 1 -0.000000190 0.000002621 0.000000372 40 1 0.000000433 -0.000003265 -0.000001242 41 1 -0.000000116 0.000002689 0.000000053 42 1 -0.000000560 -0.000004485 0.000003100 43 1 0.000000550 -0.000003450 -0.000001648 44 1 -0.000001573 0.000000344 0.000006345 45 1 0.000000366 -0.000001502 -0.000001260 46 1 -0.000000029 0.000003103 -0.000000404 47 1 0.000000074 0.000000629 -0.000000517 48 1 -0.000000315 0.000005263 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006345 RMS 0.000001918 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 0.000000043 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= 3.55D-11 DEPred=-6.14D-12 R=-5.78D+00 Trust test=-5.78D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00151 0.00253 0.00322 0.00333 0.00626 Eigenvalues --- 0.00747 0.00967 0.01342 0.01392 0.01597 Eigenvalues --- 0.01771 0.01868 0.01928 0.02109 0.02119 Eigenvalues --- 0.02180 0.02185 0.02195 0.02224 0.02231 Eigenvalues --- 0.02233 0.02242 0.02256 0.02264 0.02286 Eigenvalues --- 0.02302 0.02316 0.02319 0.02332 0.02417 Eigenvalues --- 0.02506 0.02539 0.03058 0.03143 0.03984 Eigenvalues --- 0.04648 0.04928 0.05220 0.05573 0.05665 Eigenvalues --- 0.05738 0.05751 0.05979 0.06303 0.06599 Eigenvalues --- 0.07766 0.08294 0.08677 0.09375 0.12733 Eigenvalues --- 0.14762 0.15377 0.15624 0.15978 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16021 Eigenvalues --- 0.16046 0.16068 0.16074 0.16631 0.17120 Eigenvalues --- 0.18421 0.19291 0.20241 0.21980 0.22196 Eigenvalues --- 0.22716 0.22984 0.23243 0.23992 0.24100 Eigenvalues --- 0.24417 0.24691 0.24831 0.24996 0.25114 Eigenvalues --- 0.25180 0.25744 0.25972 0.26854 0.27577 Eigenvalues --- 0.28585 0.29237 0.29684 0.30350 0.31734 Eigenvalues --- 0.32718 0.33289 0.34133 0.34872 0.34962 Eigenvalues --- 0.35016 0.35059 0.35285 0.35404 0.35906 Eigenvalues --- 0.35934 0.35970 0.35988 0.36016 0.36057 Eigenvalues --- 0.36147 0.36199 0.36384 0.36503 0.36554 Eigenvalues --- 0.37801 0.41598 0.42275 0.42936 0.43412 Eigenvalues --- 0.43902 0.45202 0.45630 0.46250 0.46675 Eigenvalues --- 0.47138 0.47360 0.47992 0.48144 0.48336 Eigenvalues --- 0.48731 0.49551 0.49758 0.51168 0.52290 Eigenvalues --- 0.53653 0.53818 0.56047 0.57529 0.61116 Eigenvalues --- 0.65239 0.66603 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.03148417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51331423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 -0.00000 -0.00000 2.61417 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0.00000 1.86543 A3 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 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D103 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 0.00001 0.00001 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13306 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.142991D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573180 2.602395 2 9 0 -3.555964 -0.942245 1.735051 3 9 0 -6.925344 -0.954853 -1.503792 4 8 0 -0.782271 0.312664 -1.216043 5 7 0 -2.180266 1.986196 0.808027 6 7 0 1.562382 -1.045281 0.237847 7 7 0 -1.971424 2.726864 -0.301252 8 7 0 -3.793159 3.458434 0.801904 9 7 0 8.655563 0.780449 -1.744293 10 6 0 -1.502346 -0.185909 -0.116570 11 6 0 -0.864624 -1.548216 0.272395 12 6 0 -1.373790 0.812792 1.053165 13 6 0 -2.968284 -0.396087 -0.486349 14 6 0 -0.773476 -2.475666 -0.936029 15 6 0 0.490709 -1.367174 0.889015 16 6 0 -3.929217 -0.766690 0.446887 17 6 0 -3.407849 -0.222491 -1.795838 18 6 0 2.654873 -0.936550 1.066535 19 6 0 -5.260995 -0.960849 0.140635 20 6 0 -4.735428 -0.407304 -2.156516 21 6 0 -3.275403 2.425748 1.441445 22 6 0 2.395060 -1.185990 2.386779 23 6 0 -5.638979 -0.773568 -1.176836 24 6 0 3.951074 -0.572954 0.484817 25 6 0 -2.963660 3.596882 -0.256598 26 6 0 5.120258 -0.544725 1.252202 27 6 0 4.025824 -0.245046 -0.872678 28 6 0 6.330432 -0.196300 0.684965 29 6 0 5.231490 0.104079 -1.451109 30 6 0 6.392590 0.130829 -0.673643 31 6 0 7.641054 0.489412 -1.264455 32 1 0 -1.520560 -1.988216 1.024428 33 1 0 -0.330040 1.111106 1.134358 34 1 0 -1.696942 0.379145 1.994457 35 1 0 -0.096422 -2.052525 -1.673586 36 1 0 -1.753609 -2.609456 -1.390723 37 1 0 -0.395711 -3.450320 -0.632497 38 1 0 -1.018344 1.250845 -1.305934 39 1 0 -2.679193 0.058479 -2.541334 40 1 0 -5.972367 -1.243627 0.900857 41 1 0 -5.069650 -0.271767 -3.174076 42 1 0 -3.644160 1.973916 2.347032 43 1 0 3.069484 -1.163982 3.225229 44 1 0 -3.084398 4.355384 -1.011601 45 1 0 5.089838 -0.802594 2.301298 46 1 0 3.122161 -0.267548 -1.463108 47 1 0 7.229059 -0.178262 1.284217 48 1 0 5.281121 0.356970 -2.500299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430258 0.000000 3 F 8.720033 4.673648 0.000000 4 O 4.523474 4.239944 6.279071 0.000000 5 N 4.942822 3.365663 6.042353 2.975224 0.000000 6 N 2.557727 5.333826 8.665042 3.074932 4.849987 7 N 5.855506 4.485495 6.288280 2.842408 1.350076 8 N 7.009361 4.504776 5.882509 4.799315 2.183792 9 N 9.330047 12.813856 15.679087 9.464174 11.197471 10 C 3.789016 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122478 6.343440 2.384346 3.809184 12 C 3.545655 2.882188 6.362573 2.397776 1.444774 13 C 4.969490 2.361838 4.123801 2.411106 2.823412 14 C 3.953874 4.150697 6.362444 2.802369 4.992895 15 C 1.743993 4.155947 7.803420 2.978859 4.287861 16 C 5.207842 1.352592 3.580129 3.719356 3.281407 17 C 6.196309 3.606545 3.604776 2.741572 3.628412 18 C 2.534032 6.246714 9.919045 4.310993 5.655779 19 C 6.517454 2.334446 2.339708 4.849884 4.315249 20 C 7.349437 4.101414 2.349807 4.126777 4.587615 21 C 5.786432 3.392388 5.781432 4.212252 1.339309 22 C 1.710950 5.991565 10.102470 5.032070 5.786953 23 C 7.459577 3.584201 1.339588 4.976851 4.849606 24 C 3.972344 7.619388 11.063312 5.107034 6.651845 25 C 6.974169 4.992111 6.161876 4.057718 2.083613 26 C 4.695261 8.698735 12.363665 6.455013 7.739542 27 C 4.961882 8.047972 10.992279 4.852496 6.805789 28 C 6.066076 9.969951 13.456658 7.379933 8.786945 29 C 6.276551 9.405623 12.202979 6.021967 7.973718 30 C 6.749781 10.292085 13.387875 7.197631 8.895594 31 C 8.172932 11.679893 14.639779 8.425319 10.148590 32 H 2.789927 2.396228 6.055693 3.295273 4.034599 33 H 3.242047 3.870874 7.397705 2.523173 2.072585 34 H 3.183088 2.295501 6.430667 3.338914 2.055196 35 H 4.383786 4.981963 6.918662 2.504767 5.178038 36 H 4.821767 3.974738 5.431144 3.084282 5.112392 37 H 3.909439 4.677918 7.044332 3.827532 5.900462 38 H 5.133297 4.527334 6.308478 0.971594 2.521831 39 H 6.389700 4.478577 4.486996 2.327943 3.896568 40 H 6.934935 2.574046 2.602670 5.817250 4.982008 41 H 8.297134 5.180765 2.588446 4.749429 5.413325 42 H 5.647116 2.980989 5.845741 4.862681 2.124070 43 H 2.443400 6.794583 11.059112 6.061469 6.582276 44 H 7.928053 5.985930 6.572194 4.656734 3.121147 45 H 4.425357 8.665451 12.604225 6.935211 7.928532 46 H 4.888329 7.435106 10.071067 3.955032 6.192992 47 H 6.764525 10.821444 14.447256 8.406766 9.666801 48 H 7.096620 9.885354 12.317130 6.198065 8.322962 6 7 8 9 10 6 N 0.000000 7 N 5.196873 0.000000 8 N 7.020216 2.251859 0.000000 9 N 7.587845 10.899713 12.985584 0.000000 10 C 3.202607 2.956076 4.401438 10.332785 0.000000 11 C 2.478809 4.453132 5.824367 10.006182 1.553662 12 C 3.569074 2.419770 3.593870 10.412240 1.543442 13 C 4.633879 3.283415 4.146969 11.750764 1.526396 14 C 2.979969 5.376275 6.881311 10.008114 2.538848 15 C 1.294650 4.923411 6.453340 8.843723 2.525640 16 C 5.502633 4.074014 4.242196 12.867463 2.558221 17 C 5.432868 3.604969 4.521719 12.105142 2.540122 18 C 1.375530 6.057562 7.807882 6.845226 4.386989 19 C 6.824591 4.961428 4.703390 14.151171 3.846313 20 C 6.767746 4.572169 4.958231 13.449881 3.829257 21 C 6.074607 2.197277 1.320427 12.458085 3.520212 22 C 2.308910 6.449971 7.897883 7.754130 4.738850 23 C 7.344028 5.144962 5.023177 14.389958 4.310596 24 C 2.447435 6.825151 8.736462 5.378926 5.500114 25 C 6.502246 1.320401 1.351911 12.047899 4.057654 26 C 3.733357 7.962943 9.781465 4.820109 6.772088 27 C 2.818189 6.717571 8.812292 4.821393 5.579952 28 C 4.863639 8.856541 10.763728 3.501652 7.873689 29 C 4.199518 7.751331 9.887975 3.502529 6.870927 30 C 5.054202 8.765546 10.816639 2.586377 7.920901 31 C 6.446895 9.916334 11.992755 1.159385 9.239885 32 H 3.318489 4.918606 5.905948 10.903431 2.133194 33 H 3.005827 2.713999 4.196864 9.441241 2.149737 34 H 3.967097 3.295058 3.911309 11.014247 2.193989 35 H 2.723921 5.314273 7.082697 9.199346 2.808056 36 H 4.011817 5.450752 6.766585 10.952960 2.749578 37 H 3.221154 6.383588 7.831414 10.052912 3.485283 38 H 3.783596 2.023951 4.125049 9.695252 1.926942 39 H 5.189710 3.555163 4.896719 11.385657 2.706321 40 H 7.566463 5.763455 5.183447 15.002334 4.704786 41 H 7.498226 5.181111 5.599308 13.839542 4.699082 42 H 6.377483 3.221550 2.147886 13.017161 3.914275 43 H 3.348119 7.279115 8.621781 7.725363 5.746815 44 H 7.233317 2.096518 2.143750 12.294051 4.891555 45 H 4.093859 8.312145 9.965550 5.620251 7.048637 46 H 2.435370 6.021712 8.175260 5.638785 4.817250 47 H 5.827336 9.777646 11.616690 3.482228 8.843060 48 H 4.826259 7.940505 10.142297 3.483925 7.210569 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526027 3.889888 3.056802 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846005 4.482388 17 C 3.535977 3.650483 1.392162 3.571553 4.870061 18 C 3.659461 4.392095 5.858621 4.258253 2.213720 19 C 4.437391 4.369081 2.443070 4.857129 5.814402 20 C 4.710033 4.805340 2.431539 4.633008 6.124468 21 C 4.792799 2.523592 3.431248 5.994654 5.373549 22 C 3.902226 4.469663 6.135492 4.769061 2.429543 23 C 5.049239 5.067670 2.784220 5.160256 6.495628 24 C 4.918049 5.531500 6.989417 5.287768 3.573274 25 C 5.581919 3.463282 3.999576 6.491099 6.155237 26 C 6.147018 6.637404 8.274609 6.576700 4.716042 27 C 5.189020 5.829557 7.006397 5.292728 4.106066 28 C 7.332579 7.778745 9.374326 7.634699 5.959442 29 C 6.546996 7.099535 8.271469 6.555914 5.487784 30 C 7.508751 7.985211 9.377562 7.629886 6.286343 31 C 8.880338 9.313612 10.674625 8.927703 7.694920 32 H 1.090598 2.804997 2.629301 2.153865 2.109320 33 H 2.846182 1.088576 3.443639 4.165101 2.622154 34 H 2.715321 1.085590 2.893388 4.194100 3.009558 35 H 2.152047 4.156547 3.521492 1.086941 2.716864 36 H 2.163905 4.222397 2.681851 1.088718 3.431827 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217064 2.425610 2.680741 3.752822 3.734844 39 H 3.713651 3.897883 2.124422 3.553962 4.883447 40 H 5.155266 5.039738 3.415726 5.649826 6.464267 41 H 5.584777 5.718848 3.413953 5.321948 6.973250 42 H 4.943213 2.859524 3.755232 6.230417 5.512334 43 H 4.933971 5.326179 7.128823 5.814201 3.485580 44 H 6.436501 4.442905 4.781825 7.211749 7.010093 45 H 6.334669 6.778333 8.536366 6.903471 4.844098 46 H 4.532829 5.264252 6.169611 4.508834 3.696783 47 H 8.270929 8.662828 10.352205 8.616735 6.853836 48 H 7.006266 7.557958 8.525008 6.865050 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615365 6.742378 0.000000 19 C 1.380261 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407093 4.184581 6.827428 4.135664 4.806577 22 C 6.628384 7.217782 1.368491 7.981919 8.490686 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882763 7.712196 1.466539 9.226653 9.080715 25 C 4.524153 4.141760 7.339659 5.119419 4.773087 26 C 9.087948 9.062174 2.503222 10.448883 10.429419 27 C 8.080597 7.490810 2.473506 9.369322 8.856303 28 C 10.278250 10.049338 3.768726 11.629359 11.426801 29 C 9.395700 8.652379 3.749720 10.665831 10.004926 30 C 10.421172 9.870803 4.258878 11.732896 11.239273 31 C 11.763404 11.084559 5.685850 13.059112 12.440948 32 H 2.761758 3.825382 4.306044 3.978369 4.790935 33 H 4.117379 4.453924 3.620386 5.440110 5.704635 34 H 2.948044 4.201846 4.640084 4.234940 5.203987 35 H 4.565096 3.785436 4.040209 5.581753 4.945741 36 H 3.392030 2.932274 5.317090 4.167099 3.785122 37 H 4.566465 4.565657 4.302535 5.519618 5.515045 38 H 3.951710 2.849643 4.889359 4.998424 4.158084 39 H 3.342594 1.079652 6.516061 3.859753 2.143162 40 H 2.146629 3.858968 8.634293 1.078866 3.402497 41 H 3.828434 2.159525 8.837023 3.390982 1.079585 42 H 3.347048 4.695042 7.056082 4.011880 5.209896 43 H 7.540481 8.249447 2.209884 8.885542 9.510646 44 H 5.392268 4.655812 8.078518 5.858972 5.169133 45 H 9.207795 9.451653 2.733430 10.575125 10.796491 46 H 7.322511 6.538637 2.658010 8.563292 7.889363 47 H 11.205111 11.073957 4.641720 12.566689 12.451508 48 H 9.735443 8.736718 4.614399 10.947483 10.051545 21 22 23 24 25 21 C 0.000000 22 C 6.789142 0.000000 23 C 4.762091 8.798593 0.000000 24 C 7.882215 2.532677 9.735012 0.000000 25 C 2.086167 7.653704 5.206247 8.108685 0.000000 26 C 8.907673 3.020793 11.032397 1.398810 9.207557 27 C 8.111487 3.764150 9.684021 1.398536 7.999553 28 C 9.985963 4.400319 12.127091 2.417286 10.082406 29 C 9.280314 4.943582 10.909289 2.417777 8.988159 30 C 10.159249 5.203887 12.076000 2.792551 9.986333 31 C 11.412289 6.607491 13.340243 4.219541 11.096491 32 H 4.768275 4.222754 4.825174 5.677405 5.909051 33 H 3.240023 3.777748 6.089207 4.646063 3.879407 34 H 2.643094 4.398641 5.188979 5.923308 4.126216 35 H 6.313816 4.841997 5.709854 4.819756 6.491896 36 H 5.974137 5.788544 4.302596 6.341009 6.424102 37 H 6.864549 4.693786 5.912120 5.331244 7.509908 38 H 3.744703 5.587989 5.046304 5.588215 3.223235 39 H 4.671398 7.182134 3.363702 7.315513 4.221521 40 H 4.585866 8.498536 2.156134 9.954776 5.815716 41 H 5.639056 9.353118 2.136564 9.739182 5.283306 42 H 1.077135 6.816067 4.893426 8.224474 3.142609 43 H 7.505040 1.076257 9.765651 2.938771 8.437285 44 H 3.126886 8.501781 5.732307 8.719269 1.077002 45 H 9.007707 2.723257 11.278554 2.156182 9.526649 46 H 7.524566 4.024158 8.780409 2.138873 7.309357 47 H 10.823553 5.059516 13.114785 3.397059 10.978039 48 H 9.645273 5.881633 11.057950 3.397749 9.138251 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799707 6.115557 8.060042 7.489737 8.366106 33 H 5.697492 4.984064 6.802437 6.215252 7.030190 34 H 6.919443 6.431184 8.153811 7.742787 8.521792 35 H 6.168261 4.571799 7.093150 5.752137 6.919118 36 H 7.648413 6.265833 8.688125 7.493899 8.624611 37 H 6.513101 5.466392 7.587183 6.705912 7.675112 38 H 6.888437 5.279113 7.749994 6.355830 7.521713 39 H 8.694032 6.916198 9.573257 7.985585 9.262329 40 H 11.120172 10.203255 12.349184 11.527118 12.540348 41 H 11.113086 9.382153 12.035770 10.450998 11.738705 42 H 9.184619 8.609238 10.342378 9.833582 10.642265 43 H 2.912386 4.307189 4.245366 5.305694 5.284011 44 H 9.821011 8.469859 10.594111 9.349907 10.381444 45 H 1.080751 3.393686 2.125840 3.862988 3.379159 46 H 3.382621 1.079686 3.861644 2.141849 3.387870 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398980 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347404 3.321929 0.000000 34 H 9.890947 2.564461 1.773120 0.000000 35 H 8.154592 3.051489 4.236471 4.682864 0.000000 36 H 9.893363 2.504637 4.716478 4.516015 1.771004 37 H 8.972762 2.479603 4.892105 4.822746 1.768409 38 H 8.692910 4.021731 2.539353 3.480364 3.449256 39 H 10.407864 4.271539 4.487455 4.651994 3.446742 40 H 13.893064 4.515336 6.118426 4.701979 6.465973 41 H 12.875871 5.759312 6.552774 6.205851 5.491409 42 H 11.941635 4.685877 3.632962 2.541508 6.705523 43 H 6.617419 5.156685 4.593967 5.158959 5.900073 44 H 11.403728 6.843410 4.766233 5.174157 7.101235 45 H 4.570839 6.836188 5.865073 6.895726 6.652768 46 H 4.586158 5.541064 4.534888 5.966299 3.686424 47 H 2.666694 8.938639 7.669740 8.971546 8.119367 48 H 2.667234 8.011646 6.727896 8.300403 5.950386 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930615 4.789796 0.000000 39 H 3.049342 4.601045 2.388801 0.000000 40 H 4.991467 6.190295 5.969478 4.938538 0.000000 41 H 4.431847 6.197462 4.713957 2.494737 4.285381 42 H 6.209049 6.989445 4.556523 5.338182 4.226648 43 H 6.830713 5.667183 6.563015 8.233769 9.336172 44 H 7.100967 8.264489 3.740772 4.579047 6.583828 45 H 7.983016 6.760832 7.385027 9.195128 11.159217 46 H 5.409520 4.816158 4.412936 5.909701 9.447301 47 H 9.682683 8.515707 8.761900 10.623763 13.249891 48 H 7.714809 7.085941 6.473699 7.966014 11.864686 41 42 43 44 45 41 H 0.000000 42 H 6.128438 0.000000 43 H 10.391952 7.462617 0.000000 44 H 5.479786 4.155134 9.288940 0.000000 45 H 11.553212 9.164815 2.250796 10.217543 0.000000 46 H 8.368584 8.082353 4.773560 7.752209 4.281212 47 H 13.082178 11.135005 4.694810 11.497484 2.449593 48 H 10.391716 10.284541 6.323473 9.390711 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621768 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1218071341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0819845441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2796 2464. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000715 -0.000003521 -0.000002036 2 9 0.000000400 -0.000003572 -0.000001072 3 9 0.000000277 -0.000000242 -0.000000732 4 8 -0.000000049 0.000001294 0.000000706 5 7 -0.000000791 -0.000002057 0.000002788 6 7 0.000000349 0.000000265 -0.000001525 7 7 -0.000000580 0.000000087 0.000004331 8 7 -0.000001028 -0.000002221 0.000005369 9 7 -0.000000270 0.000005356 0.000000678 10 6 0.000000133 -0.000000170 -0.000000186 11 6 0.000000443 -0.000000614 -0.000001843 12 6 -0.000000297 -0.000001848 0.000001302 13 6 -0.000000030 -0.000000367 -0.000000129 14 6 0.000000780 0.000000938 -0.000003348 15 6 0.000000437 -0.000000993 -0.000001788 16 6 0.000000135 -0.000002073 -0.000000604 17 6 -0.000000131 0.000001347 -0.000000080 18 6 0.000000272 -0.000000798 -0.000001330 19 6 0.000000530 -0.000001939 -0.000000757 20 6 -0.000000007 0.000001397 -0.000000162 21 6 -0.000000804 -0.000003045 0.000003856 22 6 0.000000479 -0.000002323 -0.000001631 23 6 -0.000000013 -0.000000268 -0.000000807 24 6 0.000000228 0.000000681 -0.000000778 25 6 -0.000001626 -0.000001014 0.000004988 26 6 0.000000255 -0.000000051 -0.000000778 27 6 0.000000040 0.000002608 -0.000000616 28 6 0.000000131 0.000001172 -0.000000275 29 6 -0.000000307 0.000003753 -0.000000151 30 6 -0.000000080 0.000003115 -0.000000117 31 6 -0.000000459 0.000004286 0.000000468 32 1 0.000000684 -0.000001893 -0.000002574 33 1 -0.000000364 -0.000001656 0.000001790 34 1 -0.000000077 -0.000003394 0.000000726 35 1 0.000000590 0.000002268 -0.000002745 36 1 0.000000824 0.000001362 -0.000003338 37 1 0.000001080 0.000000755 -0.000004618 38 1 -0.000000610 0.000001406 0.000001993 39 1 -0.000000232 0.000002630 0.000000399 40 1 0.000000384 -0.000003278 -0.000001248 41 1 -0.000000111 0.000002694 0.000000021 42 1 -0.000000510 -0.000004494 0.000003037 43 1 0.000000545 -0.000003431 -0.000001630 44 1 -0.000001507 0.000000352 0.000006351 45 1 0.000000382 -0.000001445 -0.000001320 46 1 0.000000017 0.000003055 -0.000000412 47 1 0.000000088 0.000000659 -0.000000487 48 1 -0.000000313 0.000005225 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006351 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 0.000000280 RMS 0.000000068 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= -2.36D-11 DEPred=-2.14D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00136 0.00223 0.00298 0.00360 0.00636 Eigenvalues --- 0.00750 0.00972 0.01360 0.01399 0.01597 Eigenvalues --- 0.01779 0.01868 0.01927 0.02108 0.02119 Eigenvalues --- 0.02180 0.02186 0.02196 0.02224 0.02230 Eigenvalues --- 0.02234 0.02244 0.02256 0.02266 0.02286 Eigenvalues --- 0.02304 0.02316 0.02319 0.02332 0.02435 Eigenvalues --- 0.02511 0.02541 0.03109 0.03195 0.03999 Eigenvalues --- 0.04712 0.04928 0.05221 0.05576 0.05669 Eigenvalues --- 0.05740 0.05752 0.05988 0.06328 0.06600 Eigenvalues --- 0.07805 0.08286 0.08661 0.09362 0.12762 Eigenvalues --- 0.14869 0.15336 0.15633 0.15980 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16022 Eigenvalues --- 0.16046 0.16070 0.16092 0.16715 0.17127 Eigenvalues --- 0.18514 0.19301 0.20544 0.21977 0.22241 Eigenvalues --- 0.22793 0.23011 0.23254 0.24022 0.24177 Eigenvalues --- 0.24449 0.24694 0.24888 0.25007 0.25128 Eigenvalues --- 0.25173 0.25723 0.25986 0.26970 0.27631 Eigenvalues --- 0.28569 0.29257 0.29707 0.30620 0.31946 Eigenvalues --- 0.32763 0.33265 0.34157 0.34912 0.34965 Eigenvalues --- 0.35032 0.35067 0.35310 0.35425 0.35920 Eigenvalues --- 0.35936 0.35971 0.36007 0.36027 0.36060 Eigenvalues --- 0.36154 0.36184 0.36397 0.36512 0.36565 Eigenvalues --- 0.37638 0.41641 0.42287 0.42938 0.43425 Eigenvalues --- 0.43799 0.45228 0.45878 0.46246 0.46734 Eigenvalues --- 0.47152 0.47362 0.48041 0.48162 0.48356 Eigenvalues --- 0.48782 0.49502 0.49841 0.51196 0.52311 Eigenvalues --- 0.53685 0.53829 0.56096 0.57541 0.61335 Eigenvalues --- 0.65317 0.66608 1.29123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-8.40609303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50868 0.49132 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00248 D79 0.00264 0.00000 -0.00000 0.00000 0.00000 0.00264 D80 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D81 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 D82 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D84 -0.00600 0.00000 0.00000 0.00000 0.00000 -0.00600 D85 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D86 -3.13806 0.00000 -0.00000 0.00000 -0.00000 -3.13806 D87 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D88 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D89 -3.05522 -0.00000 -0.00003 -0.00000 -0.00003 -3.05525 D90 0.08623 -0.00000 -0.00003 -0.00000 -0.00003 0.08620 D91 0.08978 -0.00000 -0.00003 -0.00000 -0.00003 0.08975 D92 -3.05196 -0.00000 -0.00003 -0.00000 -0.00003 -3.05199 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D95 -0.00295 0.00000 -0.00000 0.00000 0.00000 -0.00295 D96 3.13802 -0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D98 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D99 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D100 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13887 -0.00000 -0.00000 -0.00000 -0.00000 -3.13887 D102 0.00940 -0.00000 -0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 0.00000 -0.00000 0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 -0.00000 -0.00000 -0.00000 -3.13205 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 -0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D111 3.13306 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D122 3.14078 0.00000 -0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 -0.00000 0.00000 -0.00157 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=-2.038483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573165 2.602392 2 9 0 -3.555966 -0.942263 1.735044 3 9 0 -6.925341 -0.954857 -1.503804 4 8 0 -0.782272 0.312679 -1.216035 5 7 0 -2.180279 1.986194 0.808041 6 7 0 1.562384 -1.045277 0.237842 7 7 0 -1.971440 2.726867 -0.301235 8 7 0 -3.793173 3.458431 0.801930 9 7 0 8.655576 0.780413 -1.744299 10 6 0 -1.502348 -0.185903 -0.116568 11 6 0 -0.864622 -1.548210 0.272391 12 6 0 -1.373800 0.812791 1.053174 13 6 0 -2.968284 -0.396084 -0.486351 14 6 0 -0.773471 -2.475654 -0.936038 15 6 0 0.490711 -1.367166 0.889011 16 6 0 -3.929218 -0.766699 0.446880 17 6 0 -3.407849 -0.222479 -1.795840 18 6 0 2.654875 -0.936542 1.066531 19 6 0 -5.260994 -0.960860 0.140625 20 6 0 -4.735426 -0.407295 -2.156521 21 6 0 -3.275413 2.425743 1.441466 22 6 0 2.395060 -1.185975 2.386777 23 6 0 -5.638977 -0.773570 -1.176846 24 6 0 3.951078 -0.572953 0.484813 25 6 0 -2.963678 3.596883 -0.256576 26 6 0 5.120254 -0.544687 1.252208 27 6 0 4.025838 -0.245091 -0.872693 28 6 0 6.330430 -0.196271 0.684971 29 6 0 5.231506 0.104024 -1.451125 30 6 0 6.392599 0.130811 -0.673648 31 6 0 7.641066 0.489385 -1.264460 32 1 0 -1.520557 -1.988215 1.024421 33 1 0 -0.330051 1.111108 1.134374 34 1 0 -1.696953 0.379136 1.994461 35 1 0 -0.096416 -2.052509 -1.673592 36 1 0 -1.753603 -2.609443 -1.390734 37 1 0 -0.395704 -3.450308 -0.632509 38 1 0 -1.018351 1.250859 -1.305923 39 1 0 -2.679192 0.058500 -2.541332 40 1 0 -5.972367 -1.243648 0.900843 41 1 0 -5.069647 -0.271750 -3.174081 42 1 0 -3.644167 1.973907 2.347051 43 1 0 3.069484 -1.163966 3.225227 44 1 0 -3.084419 4.355388 -1.011575 45 1 0 5.089827 -0.802516 2.301313 46 1 0 3.122182 -0.267622 -1.463131 47 1 0 7.229052 -0.178203 1.284232 48 1 0 5.281146 0.356879 -2.500323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523465 4.239944 6.279073 0.000000 5 N 4.942812 3.365666 6.042352 2.975224 0.000000 6 N 2.557727 5.333830 8.665044 3.074934 4.849997 7 N 5.855495 4.485496 6.288275 2.842408 1.350076 8 N 7.009350 4.504784 5.882516 4.799319 2.183792 9 N 9.330047 12.813868 15.679094 9.464186 11.197504 10 C 3.789011 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122477 6.343441 2.384345 3.809184 12 C 3.545646 2.882189 6.362572 2.397776 1.444774 13 C 4.969487 2.361838 4.123801 2.411107 2.823412 14 C 3.953878 4.150692 6.362443 2.802370 4.992895 15 C 1.743993 4.155948 7.803421 2.978856 4.287862 16 C 5.207841 1.352592 3.580129 3.719357 3.281409 17 C 6.196307 3.606545 3.604776 2.741573 3.628410 18 C 2.534032 6.246718 9.919047 4.310991 5.655786 19 C 6.517454 2.334446 2.339708 4.849885 4.315249 20 C 7.349437 4.101414 2.349807 4.126779 4.587613 21 C 5.786422 3.392397 5.781439 4.212256 1.339309 22 C 1.710950 5.991566 10.102470 5.032063 5.786950 23 C 7.459578 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619395 11.063314 5.107037 6.651860 25 C 6.974158 4.992114 6.161874 4.057719 2.083613 26 C 4.695260 8.698735 12.363665 6.455007 7.739536 27 C 4.961883 8.047987 10.992288 4.852516 6.805835 28 C 6.066075 9.969955 13.456658 7.379931 8.786949 29 C 6.276552 9.405640 12.202989 6.021987 7.973766 30 C 6.749781 10.292095 13.387880 7.197640 8.895621 31 C 8.172932 11.679904 14.639785 8.425330 10.148621 32 H 2.789929 2.396225 6.055695 3.295273 4.034598 33 H 3.242033 3.870874 7.397705 2.523175 2.072585 34 H 3.183082 2.295501 6.430664 3.338914 2.055196 35 H 4.383788 4.981961 6.918662 2.504770 5.178041 36 H 4.821771 3.974731 5.431143 3.084284 5.112391 37 H 3.909446 4.677912 7.044330 3.827533 5.900462 38 H 5.133288 4.527334 6.308476 0.971594 2.521833 39 H 6.389698 4.478577 4.486996 2.327945 3.896565 40 H 6.934936 2.574046 2.602669 5.817251 4.982009 41 H 8.297133 5.180765 2.588447 4.749430 5.413322 42 H 5.647106 2.981003 5.845755 4.862685 2.124069 43 H 2.443400 6.794585 11.059113 6.061461 6.582271 44 H 7.928041 5.985932 6.572189 4.656734 3.121146 45 H 4.425355 8.665445 12.604221 6.935196 7.928506 46 H 4.888332 7.435128 10.071080 3.955068 6.193060 47 H 6.764523 10.821443 14.447254 8.406759 9.666792 48 H 7.096622 9.885375 12.317143 6.198095 8.323028 6 7 8 9 10 6 N 0.000000 7 N 5.196883 0.000000 8 N 7.020226 2.251859 0.000000 9 N 7.587846 10.899752 12.985623 0.000000 10 C 3.202611 2.956075 4.401441 10.332797 0.000000 11 C 2.478809 4.453131 5.824369 10.006183 1.553662 12 C 3.569084 2.419770 3.593870 10.412266 1.543442 13 C 4.633882 3.283412 4.146975 11.750775 1.526396 14 C 2.979965 5.376275 6.881315 10.008106 2.538849 15 C 1.294650 4.923411 6.453342 8.843724 2.525640 16 C 5.502636 4.074013 4.242204 12.867473 2.558221 17 C 5.432870 3.604963 4.521723 12.105151 2.540123 18 C 1.375531 6.057569 7.807889 6.845226 4.386991 19 C 6.824593 4.961426 4.703399 14.151180 3.846314 20 C 6.767748 4.572164 4.958237 13.449889 3.829258 21 C 6.074617 2.197277 1.320427 12.458119 3.520216 22 C 2.308910 6.449966 7.897878 7.754129 4.738847 23 C 7.344030 5.144958 5.023184 14.389967 4.310597 24 C 2.447435 6.825167 8.736477 5.378926 5.500120 25 C 6.502256 1.320401 1.351911 12.047941 4.057654 26 C 3.733359 7.962938 9.781456 4.820108 6.772085 27 C 2.818189 6.717622 8.812342 4.821393 5.579971 28 C 4.863640 8.856545 10.763729 3.501652 7.873690 29 C 4.199519 7.751386 9.888030 3.502529 6.870946 30 C 5.054203 8.765577 10.816669 2.586377 7.920911 31 C 6.446896 9.916370 11.992790 1.159385 9.239896 32 H 3.318488 4.918604 5.905950 10.903430 2.133194 33 H 3.005841 2.714002 4.196863 9.441272 2.149738 34 H 3.967108 3.295058 3.911308 11.014273 2.193988 35 H 2.723915 5.314275 7.082703 9.199338 2.808058 36 H 4.011813 5.450750 6.766588 10.952952 2.749577 37 H 3.221148 6.383587 7.831417 10.052898 3.485283 38 H 3.783602 2.023951 4.125052 9.695275 1.926941 39 H 5.189712 3.555156 4.896722 11.385666 2.706321 40 H 7.566465 5.763454 5.183456 15.002344 4.704786 41 H 7.498227 5.181104 5.599313 13.839548 4.699082 42 H 6.377493 3.221550 2.147886 13.017191 3.914280 43 H 3.348119 7.279108 8.621773 7.725362 5.746812 44 H 7.233326 2.096517 2.143750 12.294097 4.891554 45 H 4.093861 8.312117 9.965516 5.620250 7.048627 46 H 2.435370 6.021789 8.175334 5.638784 4.817280 47 H 5.827338 9.777637 11.616676 3.482228 8.843056 48 H 4.826259 7.940581 10.142374 3.483926 7.210595 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056801 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846002 4.482389 17 C 3.535979 3.650482 1.392163 3.571555 4.870061 18 C 3.659461 4.392103 5.858622 4.258251 2.213720 19 C 4.437390 4.369081 2.443070 4.857126 5.814403 20 C 4.710035 4.805339 2.431539 4.633010 6.124469 21 C 4.792802 2.523592 3.431255 5.994658 5.373551 22 C 3.902226 4.469661 6.135491 4.769062 2.429543 23 C 5.049240 5.067669 2.784220 5.160255 6.495629 24 C 4.918050 5.531514 6.989421 5.287764 3.573275 25 C 5.581919 3.463282 3.999576 6.491100 6.155238 26 C 6.147019 6.637401 8.274607 6.576705 4.716043 27 C 5.189021 5.829594 7.006412 5.292711 4.106066 28 C 7.332581 7.778749 9.374327 7.634701 5.959442 29 C 6.546996 7.099573 8.271485 6.555898 5.487784 30 C 7.508752 7.985233 9.377570 7.629879 6.286344 31 C 8.880339 9.313636 10.674634 8.927695 7.694920 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165103 2.622155 34 H 2.715320 1.085590 2.893386 4.194099 3.009562 35 H 2.152047 4.156550 3.521493 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752823 3.734844 39 H 3.713653 3.897882 2.124422 3.553967 4.883448 40 H 5.155266 5.039738 3.415726 5.649822 6.464268 41 H 5.584779 5.718847 3.413953 5.321951 6.973251 42 H 4.943217 2.859524 3.755242 6.230422 5.512337 43 H 4.933971 5.326176 7.128821 5.814202 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010093 45 H 6.334670 6.778314 8.536359 6.903484 4.844099 46 H 4.532830 5.264307 6.169633 4.508807 3.696784 47 H 8.270931 8.662823 10.352202 8.616742 6.853836 48 H 7.006266 7.558009 8.525030 6.865028 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742379 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407102 4.184586 6.827434 4.135673 4.806584 22 C 6.628385 7.217781 1.368491 7.981920 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882769 7.712199 1.466539 9.226658 9.080718 25 C 4.524153 4.141756 7.339666 5.119419 4.773083 26 C 9.087948 9.062172 2.503222 10.448882 10.429417 27 C 8.080611 7.490822 2.473507 9.369333 8.856313 28 C 10.278252 10.049338 3.768726 11.629361 11.426801 29 C 9.395715 8.652392 3.749720 10.665843 10.004937 30 C 10.421181 9.870810 4.258879 11.732903 11.239279 31 C 11.763414 11.084567 5.685850 13.059121 12.440955 32 H 2.761758 3.825385 4.306044 3.978370 4.790938 33 H 4.117379 4.453925 3.620395 5.440109 5.704635 34 H 2.948042 4.201843 4.640094 4.234937 5.203984 35 H 4.565094 3.785438 4.040205 5.581752 4.945742 36 H 3.392025 2.932276 5.317088 4.167095 3.785123 37 H 4.566461 4.565658 4.302533 5.519614 5.515046 38 H 3.951710 2.849640 4.889361 4.998422 4.158081 39 H 3.342594 1.079652 6.516062 3.859753 2.143161 40 H 2.146629 3.858968 8.634296 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347062 4.695051 7.056088 4.011895 5.209907 43 H 7.540481 8.249445 2.209884 8.885544 9.510645 44 H 5.392268 4.655807 8.078524 5.858970 5.169127 45 H 9.207789 9.451646 2.733430 10.575119 10.796485 46 H 7.322531 6.538657 2.658011 8.563308 7.889379 47 H 11.205109 11.073954 4.641720 12.566688 12.451505 48 H 9.735463 8.736737 4.614400 10.947500 10.051560 21 22 23 24 25 21 C 0.000000 22 C 6.789137 0.000000 23 C 4.762099 8.798593 0.000000 24 C 7.882229 2.532677 9.735015 0.000000 25 C 2.086167 7.653699 5.206245 8.108701 0.000000 26 C 8.907666 3.020791 11.032396 1.398810 9.207551 27 C 8.111532 3.764152 9.684031 1.398536 7.999606 28 C 9.985964 4.400317 12.127092 2.417286 10.082409 29 C 9.280363 4.943582 10.909300 2.417778 8.988217 30 C 10.159275 5.203887 12.076007 2.792551 9.986366 31 C 11.412319 6.607490 13.340250 4.219541 11.096529 32 H 4.768277 4.222755 4.825177 5.677405 5.909050 33 H 3.240020 3.777742 6.089207 4.646080 3.879408 34 H 2.643093 4.398643 5.188976 5.923324 4.126216 35 H 6.313822 4.841996 5.709854 4.819751 6.491899 36 H 5.974141 5.788545 4.302594 6.341005 6.424101 37 H 6.864552 4.693790 5.912119 5.331237 7.509908 38 H 3.744707 5.587984 5.046302 5.588224 3.223237 39 H 4.671402 7.182131 3.363702 7.315515 4.221516 40 H 4.585875 8.498539 2.156133 9.954781 5.815717 41 H 5.639061 9.353117 2.136565 9.739184 5.283301 42 H 1.077135 6.816062 4.893439 8.224486 3.142609 43 H 7.505033 1.076257 9.765651 2.938771 8.437278 44 H 3.126886 8.501775 5.732302 8.719285 1.077002 45 H 9.007677 2.723254 11.278549 2.156183 9.526618 46 H 7.524634 4.024160 8.780424 2.138874 7.309436 47 H 10.823541 5.059514 13.114783 3.397059 10.978028 48 H 9.645341 5.881635 11.057965 3.397750 9.138334 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060043 7.489736 8.366106 33 H 5.697488 4.984111 6.802442 6.215299 7.030216 34 H 6.919444 6.431219 8.153818 7.742822 8.521814 35 H 6.168264 4.571781 7.093151 5.752120 6.919110 36 H 7.648416 6.265818 8.688127 7.493884 8.624605 37 H 6.513109 5.466365 7.587186 6.705886 7.675100 38 H 6.888432 5.279147 7.749995 6.355865 7.521732 39 H 8.694029 6.916210 9.573256 7.985598 9.262336 40 H 11.120173 10.203267 12.349187 11.527130 12.540356 41 H 11.113083 9.382161 12.035769 10.451007 11.738709 42 H 9.184611 8.609279 10.342378 9.833625 10.642288 43 H 2.912382 4.307191 4.245363 5.305695 5.284011 44 H 9.821004 8.469914 10.594114 9.349968 10.381479 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347434 3.321927 0.000000 34 H 9.890972 2.564458 1.773120 0.000000 35 H 8.154584 3.051489 4.236476 4.682866 0.000000 36 H 9.893355 2.504637 4.716479 4.516012 1.771004 37 H 8.972748 2.479603 4.892107 4.822745 1.768409 38 H 8.692931 4.021730 2.539357 3.480365 3.449259 39 H 10.407872 4.271542 4.487456 4.651991 3.446747 40 H 13.893073 4.515337 6.118426 4.701977 6.465970 41 H 12.875877 5.759315 6.552774 6.205848 5.491411 42 H 11.941662 4.685881 3.632957 2.541507 6.705530 43 H 6.617418 5.156685 4.593960 5.158960 5.900072 44 H 11.403769 6.843409 4.766234 5.174157 7.101237 45 H 4.570839 6.836191 5.865048 6.895712 6.652779 46 H 4.586158 5.541063 4.534957 5.966347 3.686392 47 H 2.666694 8.938640 7.669734 8.971545 8.119373 48 H 2.667234 8.011644 6.727957 8.300448 5.950361 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930614 4.789796 0.000000 39 H 3.049347 4.601050 2.388797 0.000000 40 H 4.991462 6.190290 5.969477 4.938538 0.000000 41 H 4.431849 6.197464 4.713953 2.494737 4.285381 42 H 6.209055 6.989450 4.556526 5.338188 4.226664 43 H 6.830715 5.667188 6.563009 8.233766 9.336175 44 H 7.100965 8.264488 3.740772 4.579040 6.583827 45 H 7.983028 6.760856 7.385008 9.195120 11.159213 46 H 5.409496 4.816113 4.412993 5.909722 9.447318 47 H 9.682688 8.515719 8.761893 10.623759 13.249891 48 H 7.714787 7.085903 6.473750 7.966034 11.864702 41 42 43 44 45 41 H 0.000000 42 H 6.128448 0.000000 43 H 10.391951 7.462610 0.000000 44 H 5.479778 4.155134 9.288933 0.000000 45 H 11.553206 9.164784 2.250789 10.217510 0.000000 46 H 8.368597 8.082414 4.773564 7.752290 4.281213 47 H 13.082174 11.134992 4.694805 11.497471 2.449593 48 H 10.391729 10.284601 6.323475 9.390799 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897527 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1210981666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0812755871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3316 2794. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3047 368. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000628 -0.000003375 -0.000002099 2 9 0.000000382 -0.000003609 -0.000000954 3 9 0.000000196 -0.000000252 -0.000000791 4 8 -0.000000233 0.000001441 0.000000628 5 7 -0.000000501 -0.000001811 0.000002812 6 7 0.000000352 0.000000182 -0.000001355 7 7 -0.000001083 -0.000000261 0.000004175 8 7 -0.000001238 -0.000002238 0.000005089 9 7 -0.000000446 0.000005334 0.000000757 10 6 -0.000000000 -0.000000339 -0.000000025 11 6 0.000000526 -0.000000658 -0.000001934 12 6 -0.000000277 -0.000001873 0.000001352 13 6 0.000000069 -0.000000336 -0.000000260 14 6 0.000000741 0.000001028 -0.000003251 15 6 0.000000432 -0.000001080 -0.000001797 16 6 0.000000271 -0.000001936 -0.000000732 17 6 -0.000000049 0.000001329 0.000000056 18 6 0.000000418 -0.000000558 -0.000001292 19 6 0.000000292 -0.000001969 -0.000000894 20 6 -0.000000024 0.000001389 -0.000000148 21 6 -0.000000745 -0.000003202 0.000003735 22 6 0.000000536 -0.000002502 -0.000001717 23 6 0.000000171 -0.000000263 -0.000000626 24 6 0.000000156 0.000000640 -0.000000851 25 6 -0.000001141 -0.000000770 0.000005285 26 6 0.000000139 -0.000000039 -0.000000953 27 6 -0.000000052 0.000002551 -0.000000340 28 6 0.000000049 0.000001122 -0.000000337 29 6 -0.000000306 0.000003790 -0.000000090 30 6 -0.000000189 0.000003059 0.000000036 31 6 0.000000039 0.000004410 0.000000237 32 1 0.000000697 -0.000001940 -0.000002544 33 1 -0.000000364 -0.000001697 0.000001705 34 1 -0.000000046 -0.000003350 0.000000764 35 1 0.000000568 0.000002290 -0.000002708 36 1 0.000000767 0.000001336 -0.000003382 37 1 0.000001095 0.000000738 -0.000004628 38 1 -0.000000515 0.000001459 0.000001929 39 1 -0.000000201 0.000002611 0.000000375 40 1 0.000000430 -0.000003263 -0.000001245 41 1 -0.000000123 0.000002688 0.000000050 42 1 -0.000000609 -0.000004519 0.000003159 43 1 0.000000538 -0.000003449 -0.000001653 44 1 -0.000001572 0.000000365 0.000006372 45 1 0.000000379 -0.000001503 -0.000001274 46 1 -0.000000017 0.000003103 -0.000000409 47 1 0.000000134 0.000000638 -0.000000528 48 1 -0.000000277 0.000005286 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006372 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000046 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= -9.55D-12 DEPred=-2.04D-11 R= 4.68D-01 Trust test= 4.68D-01 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00127 0.00246 0.00325 0.00394 0.00630 Eigenvalues --- 0.00746 0.00976 0.01353 0.01419 0.01599 Eigenvalues --- 0.01775 0.01874 0.01930 0.02109 0.02120 Eigenvalues --- 0.02180 0.02185 0.02197 0.02225 0.02233 Eigenvalues --- 0.02235 0.02242 0.02256 0.02269 0.02287 Eigenvalues --- 0.02306 0.02316 0.02320 0.02333 0.02430 Eigenvalues --- 0.02506 0.02540 0.03119 0.03181 0.03983 Eigenvalues --- 0.04620 0.04927 0.05212 0.05573 0.05671 Eigenvalues --- 0.05745 0.05772 0.05995 0.06289 0.06599 Eigenvalues --- 0.07767 0.08313 0.08695 0.09379 0.12721 Eigenvalues --- 0.14838 0.15359 0.15631 0.15980 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16010 0.16021 Eigenvalues --- 0.16037 0.16067 0.16073 0.16620 0.17139 Eigenvalues --- 0.18518 0.19306 0.20449 0.21977 0.22196 Eigenvalues --- 0.22750 0.23000 0.23223 0.24012 0.24103 Eigenvalues --- 0.24426 0.24705 0.24874 0.25009 0.25122 Eigenvalues --- 0.25191 0.25712 0.25951 0.26954 0.27595 Eigenvalues --- 0.28620 0.29221 0.29704 0.30438 0.31901 Eigenvalues --- 0.32746 0.33274 0.34176 0.34878 0.34959 Eigenvalues --- 0.35019 0.35075 0.35294 0.35410 0.35917 Eigenvalues --- 0.35935 0.35973 0.36007 0.36010 0.36055 Eigenvalues --- 0.36144 0.36178 0.36396 0.36511 0.36556 Eigenvalues --- 0.37622 0.41575 0.42339 0.42944 0.43427 Eigenvalues --- 0.43893 0.45224 0.45736 0.46243 0.46724 Eigenvalues --- 0.47150 0.47359 0.48010 0.48131 0.48351 Eigenvalues --- 0.48730 0.49439 0.49719 0.51205 0.52336 Eigenvalues --- 0.53655 0.53844 0.56103 0.57555 0.61274 Eigenvalues --- 0.65321 0.66716 1.29101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.69935723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52710 0.47290 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 -0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 -0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 -0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 -0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 -0.00000 0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 0.00000 -0.00000 2.19092 R16 2.93600 0.00000 -0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 0.00000 -0.00000 2.63081 R26 2.05402 0.00000 -0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 -0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 0.00000 2.60831 R30 2.62305 0.00000 -0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 -0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 -0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 -0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 -0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 -0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 -0.00000 0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 -0.00000 0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 0.00000 2.04031 R47 2.64338 0.00000 -0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 -0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 -0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 -0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 -0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 -0.00000 0.00000 -0.00000 1.91243 A5 2.26886 0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 -0.00000 0.00000 -0.00000 0.00000 1.87188 A10 1.89717 -0.00000 -0.00000 0.00000 0.00000 1.89717 A11 1.92979 0.00000 -0.00000 0.00000 0.00000 1.92979 A12 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 0.00000 1.93124 A15 1.93817 -0.00000 -0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 -0.00000 0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 -0.00000 0.00000 0.00000 1.88460 A21 1.92884 -0.00000 -0.00000 0.00000 -0.00000 1.92884 A22 1.90213 0.00000 -0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 0.00000 -0.00000 0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 -0.00000 0.00000 1.90732 A27 2.13893 -0.00000 -0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 -0.00000 0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 -0.00000 0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 0.00000 1.92208 A33 1.90204 0.00000 -0.00000 0.00000 -0.00000 1.90204 A34 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 -0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.009347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573172 2.602395 2 9 0 -3.555966 -0.942256 1.735046 3 9 0 -6.925341 -0.954856 -1.503802 4 8 0 -0.782270 0.312673 -1.216036 5 7 0 -2.180274 1.986195 0.808035 6 7 0 1.562383 -1.045278 0.237845 7 7 0 -1.971432 2.726866 -0.301242 8 7 0 -3.793165 3.458435 0.801918 9 7 0 8.655569 0.780430 -1.744299 10 6 0 -1.502347 -0.185905 -0.116568 11 6 0 -0.864623 -1.548213 0.272395 12 6 0 -1.373797 0.812791 1.053172 13 6 0 -2.968284 -0.396086 -0.486350 14 6 0 -0.773473 -2.475660 -0.936031 15 6 0 0.490710 -1.367169 0.889015 16 6 0 -3.929218 -0.766696 0.446882 17 6 0 -3.407848 -0.222485 -1.795840 18 6 0 2.654874 -0.936545 1.066534 19 6 0 -5.260995 -0.960856 0.140627 20 6 0 -4.735425 -0.407300 -2.156521 21 6 0 -3.275408 2.425747 1.441457 22 6 0 2.395061 -1.185980 2.386779 23 6 0 -5.638977 -0.773570 -1.176844 24 6 0 3.951076 -0.572953 0.484814 25 6 0 -2.963669 3.596882 -0.256588 26 6 0 5.120257 -0.544708 1.252204 27 6 0 4.025830 -0.245067 -0.872685 28 6 0 6.330431 -0.196288 0.684966 29 6 0 5.231497 0.104052 -1.451118 30 6 0 6.392594 0.130819 -0.673647 31 6 0 7.641060 0.489397 -1.264460 32 1 0 -1.520558 -1.988214 1.024426 33 1 0 -0.330048 1.111106 1.134371 34 1 0 -1.696952 0.379139 1.994460 35 1 0 -0.096417 -2.052518 -1.673586 36 1 0 -1.753605 -2.609449 -1.390727 37 1 0 -0.395708 -3.450314 -0.632500 38 1 0 -1.018347 1.250852 -1.305927 39 1 0 -2.679191 0.058490 -2.541333 40 1 0 -5.972367 -1.243640 0.900846 41 1 0 -5.069646 -0.271759 -3.174081 42 1 0 -3.644164 1.973914 2.347044 43 1 0 3.069485 -1.163972 3.225228 44 1 0 -3.084408 4.355385 -1.011589 45 1 0 5.089834 -0.802558 2.301304 46 1 0 3.122170 -0.267582 -1.463119 47 1 0 7.229056 -0.178236 1.284222 48 1 0 5.281132 0.356926 -2.500312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430260 0.000000 3 F 8.720036 4.673647 0.000000 4 O 4.523468 4.239944 6.279073 0.000000 5 N 4.942818 3.365666 6.042353 2.975224 0.000000 6 N 2.557727 5.333828 8.665043 3.074931 4.849992 7 N 5.855500 4.485497 6.288278 2.842408 1.350076 8 N 7.009357 4.504784 5.882518 4.799318 2.183792 9 N 9.330047 12.813863 15.679088 9.464178 11.197489 10 C 3.789014 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122477 6.343441 2.384345 3.809184 12 C 3.545652 2.882188 6.362573 2.397776 1.444774 13 C 4.969490 2.361838 4.123801 2.411107 2.823412 14 C 3.953875 4.150693 6.362444 2.802370 4.992895 15 C 1.743993 4.155949 7.803421 2.978856 4.287862 16 C 5.207843 1.352592 3.580129 3.719357 3.281409 17 C 6.196309 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246718 9.919046 4.310990 5.655783 19 C 6.517456 2.334446 2.339708 4.849885 4.315250 20 C 7.349439 4.101414 2.349807 4.126779 4.587615 21 C 5.786429 3.392397 5.781439 4.212255 1.339309 22 C 1.710950 5.991568 10.102471 5.032064 5.786952 23 C 7.459579 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619393 11.063312 5.107033 6.651854 25 C 6.974164 4.992114 6.161875 4.057718 2.083613 26 C 4.695260 8.698737 12.363665 6.455008 7.739541 27 C 4.961882 8.047980 10.992282 4.852504 6.805812 28 C 6.066075 9.969955 13.456657 7.379930 8.786949 29 C 6.276551 9.405632 12.202982 6.021974 7.973743 30 C 6.749781 10.292091 13.387876 7.197633 8.895609 31 C 8.172932 11.679900 14.639781 8.425322 10.148607 32 H 2.789928 2.396225 6.055695 3.295273 4.034598 33 H 3.242039 3.870873 7.397705 2.523176 2.072585 34 H 3.183089 2.295499 6.430663 3.338914 2.055196 35 H 4.383786 4.981961 6.918662 2.504770 5.178041 36 H 4.821769 3.974732 5.431143 3.084283 5.112391 37 H 3.909442 4.677912 7.044330 3.827534 5.900462 38 H 5.133293 4.527334 6.308476 0.971594 2.521832 39 H 6.389699 4.478577 4.486996 2.327945 3.896567 40 H 6.934938 2.574047 2.602669 5.817251 4.982010 41 H 8.297135 5.180765 2.588447 4.749431 5.413324 42 H 5.647113 2.981002 5.845753 4.862684 2.124070 43 H 2.443400 6.794586 11.059114 6.061462 6.582275 44 H 7.928047 5.985932 6.572191 4.656733 3.121146 45 H 4.425356 8.665450 12.604224 6.935202 7.928522 46 H 4.888330 7.435116 10.071071 3.955047 6.193025 47 H 6.764524 10.821446 14.447255 8.406761 9.666799 48 H 7.096621 9.885365 12.317133 6.198077 8.322995 6 7 8 9 10 6 N 0.000000 7 N 5.196877 0.000000 8 N 7.020221 2.251859 0.000000 9 N 7.587845 10.899732 12.985604 0.000000 10 C 3.202608 2.956075 4.401441 10.332791 0.000000 11 C 2.478809 4.453132 5.824369 10.006182 1.553662 12 C 3.569080 2.419770 3.593870 10.412256 1.543442 13 C 4.633880 3.283414 4.146975 11.750769 1.526396 14 C 2.979966 5.376275 6.881315 10.008109 2.538849 15 C 1.294650 4.923410 6.453342 8.843723 2.525640 16 C 5.502634 4.074014 4.242204 12.867468 2.558221 17 C 5.432868 3.604966 4.521724 12.105144 2.540123 18 C 1.375530 6.057565 7.807886 6.845226 4.386990 19 C 6.824592 4.961428 4.703399 14.151175 3.846314 20 C 6.767746 4.572167 4.958238 13.449883 3.829258 21 C 6.074613 2.197277 1.320427 12.458103 3.520215 22 C 2.308910 6.449967 7.897881 7.754130 4.738848 23 C 7.344029 5.144961 5.023186 14.389961 4.310597 24 C 2.447435 6.825158 8.736470 5.378926 5.500117 25 C 6.502251 1.320401 1.351911 12.047920 4.057653 26 C 3.733358 7.962941 9.781462 4.820109 6.772087 27 C 2.818189 6.717595 8.812316 4.821393 5.579961 28 C 4.863640 8.856544 10.763730 3.501652 7.873689 29 C 4.199518 7.751357 9.888001 3.502529 6.870935 30 C 5.054202 8.765561 10.816654 2.586377 7.920905 31 C 6.446895 9.916352 11.992772 1.159385 9.239890 32 H 3.318488 4.918604 5.905950 10.903430 2.133194 33 H 3.005835 2.714002 4.196863 9.441260 2.149738 34 H 3.967105 3.295058 3.911308 11.014265 2.193988 35 H 2.723916 5.314275 7.082703 9.199340 2.808058 36 H 4.011814 5.450751 6.766589 10.952954 2.749577 37 H 3.221152 6.383587 7.831417 10.052905 3.485283 38 H 3.783598 2.023951 4.125051 9.695263 1.926941 39 H 5.189709 3.555159 4.896723 11.385659 2.706321 40 H 7.566464 5.763455 5.183456 15.002339 4.704786 41 H 7.498225 5.181108 5.599314 13.839541 4.699082 42 H 6.377489 3.221550 2.147887 13.017177 3.914279 43 H 3.348119 7.279111 8.621777 7.725363 5.746814 44 H 7.233320 2.096517 2.143750 12.294073 4.891554 45 H 4.093860 8.312133 9.965535 5.620251 7.048632 46 H 2.435370 6.021749 8.175295 5.638785 4.817264 47 H 5.827337 9.777642 11.616684 3.482228 8.843058 48 H 4.826259 7.940541 10.142334 3.483926 7.210581 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056801 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846003 4.482389 17 C 3.535978 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392101 5.858622 4.258251 2.213720 19 C 4.437390 4.369081 2.443070 4.857126 5.814402 20 C 4.710034 4.805340 2.431539 4.633009 6.124469 21 C 4.792802 2.523592 3.431255 5.994658 5.373551 22 C 3.902226 4.469663 6.135492 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160255 6.495629 24 C 4.918049 5.531509 6.989419 5.287765 3.573274 25 C 5.581919 3.463282 3.999576 6.491099 6.155237 26 C 6.147018 6.637405 8.274608 6.576701 4.716042 27 C 5.189020 5.829577 7.006404 5.292719 4.106066 28 C 7.332580 7.778750 9.374327 7.634699 5.959442 29 C 6.546996 7.099555 8.271476 6.555905 5.487784 30 C 7.508751 7.985225 9.377565 7.629881 6.286343 31 C 8.880339 9.313627 10.674629 8.927698 7.694920 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165103 2.622154 34 H 2.715320 1.085590 2.893385 4.194099 3.009562 35 H 2.152047 4.156550 3.521493 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752823 3.734843 39 H 3.713653 3.897882 2.124422 3.553966 4.883447 40 H 5.155266 5.039738 3.415726 5.649823 6.464268 41 H 5.584778 5.718847 3.413953 5.321950 6.973251 42 H 4.943217 2.859524 3.755242 6.230422 5.512337 43 H 4.933971 5.326178 7.128823 5.814201 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334669 6.778327 8.536363 6.903476 4.844099 46 H 4.532829 5.264280 6.169620 4.508820 3.696783 47 H 8.270930 8.662829 10.352204 8.616737 6.853836 48 H 7.006265 7.557985 8.525017 6.865038 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742378 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407101 4.184586 6.827432 4.135673 4.806584 22 C 6.628386 7.217782 1.368491 7.981921 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882766 7.712196 1.466539 9.226656 9.080715 25 C 4.524154 4.141757 7.339662 5.119419 4.773084 26 C 9.087949 9.062172 2.503222 10.448883 10.429417 27 C 8.080603 7.490814 2.473506 9.369326 8.856306 28 C 10.278252 10.049337 3.768726 11.629361 11.426800 29 C 9.395707 8.652383 3.749720 10.665836 10.004929 30 C 10.421176 9.870805 4.258878 11.732899 11.239274 31 C 11.763409 11.084561 5.685850 13.059116 12.440949 32 H 2.761758 3.825384 4.306044 3.978370 4.790938 33 H 4.117379 4.453925 3.620392 5.440109 5.704636 34 H 2.948041 4.201843 4.640093 4.234936 5.203984 35 H 4.565095 3.785438 4.040205 5.581752 4.945742 36 H 3.392026 2.932275 5.317088 4.167096 3.785123 37 H 4.566461 4.565658 4.302534 5.519614 5.515045 38 H 3.951710 2.849640 4.889359 4.998422 4.158082 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347061 4.695050 7.056087 4.011894 5.209907 43 H 7.540483 8.249446 2.209884 8.885545 9.510647 44 H 5.392268 4.655809 8.078520 5.858972 5.169129 45 H 9.207794 9.451649 2.733430 10.575123 10.796488 46 H 7.322520 6.538644 2.658010 8.563298 7.889368 47 H 11.205111 11.073954 4.641720 12.566689 12.451506 48 H 9.735452 8.736725 4.614400 10.947490 10.051549 21 22 23 24 25 21 C 0.000000 22 C 6.789141 0.000000 23 C 4.762099 8.798594 0.000000 24 C 7.882223 2.532677 9.735013 0.000000 25 C 2.086167 7.653702 5.206246 8.108693 0.000000 26 C 8.907671 3.020792 11.032396 1.398810 9.207555 27 C 8.111510 3.764151 9.684025 1.398536 7.999578 28 C 9.985965 4.400318 12.127091 2.417286 10.082409 29 C 9.280339 4.943582 10.909292 2.417778 8.988187 30 C 10.159263 5.203887 12.076002 2.792551 9.986350 31 C 11.412305 6.607491 13.340245 4.219541 11.096510 32 H 4.768277 4.222755 4.825176 5.677405 5.909050 33 H 3.240020 3.777744 6.089208 4.646074 3.879408 34 H 2.643093 4.398646 5.188976 5.923321 4.126215 35 H 6.313821 4.841995 5.709854 4.819751 6.491898 36 H 5.974140 5.788544 4.302594 6.341006 6.424101 37 H 6.864552 4.693788 5.912119 5.331240 7.509907 38 H 3.744705 5.587986 5.046303 5.588219 3.223235 39 H 4.671402 7.182132 3.363702 7.315512 4.221517 40 H 4.585875 8.498540 2.156133 9.954779 5.815717 41 H 5.639062 9.353118 2.136565 9.739181 5.283302 42 H 1.077135 6.816065 4.893438 8.224481 3.142609 43 H 7.505038 1.076257 9.765653 2.938771 8.437282 44 H 3.126886 8.501777 5.732304 8.719276 1.077002 45 H 9.007695 2.723256 11.278553 2.156183 9.526636 46 H 7.524599 4.024159 8.780415 2.138874 7.309394 47 H 10.823550 5.059515 13.114784 3.397059 10.978036 48 H 9.645306 5.881634 11.057955 3.397750 9.138291 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799707 6.115556 8.060042 7.489736 8.366106 33 H 5.697493 4.984090 6.802443 6.215279 7.030206 34 H 6.919449 6.431205 8.153819 7.742808 8.521808 35 H 6.168260 4.571788 7.093148 5.752126 6.919111 36 H 7.648413 6.265824 8.688124 7.493890 8.624606 37 H 6.513104 5.466379 7.587184 6.705899 7.675106 38 H 6.888434 5.279129 7.749995 6.355846 7.521722 39 H 8.694029 6.916201 9.573255 7.985588 9.262330 40 H 11.120174 10.203260 12.349187 11.527124 12.540352 41 H 11.113083 9.382154 12.035768 10.450999 11.738704 42 H 9.184617 8.609259 10.342380 9.833604 10.642277 43 H 2.912384 4.307189 4.245364 5.305695 5.284011 44 H 9.821008 8.469885 10.594113 9.349935 10.381461 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347423 3.321926 0.000000 34 H 9.890964 2.564458 1.773120 0.000000 35 H 8.154585 3.051489 4.236476 4.682866 0.000000 36 H 9.893357 2.504637 4.716478 4.516012 1.771004 37 H 8.972755 2.479603 4.892106 4.822745 1.768409 38 H 8.692920 4.021730 2.539358 3.480365 3.449259 39 H 10.407865 4.271542 4.487457 4.651992 3.446747 40 H 13.893069 4.515337 6.118426 4.701976 6.465971 41 H 12.875871 5.759315 6.552775 6.205848 5.491411 42 H 11.941650 4.685881 3.632957 2.541507 6.705530 43 H 6.617418 5.156685 4.593962 5.158963 5.900071 44 H 11.403748 6.843409 4.766234 5.174157 7.101236 45 H 4.570839 6.836190 5.865063 6.895725 6.652771 46 H 4.586158 5.541063 4.534925 5.966325 3.686407 47 H 2.666694 8.938639 7.669740 8.971551 8.119367 48 H 2.667234 8.011645 6.727930 8.300429 5.950372 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930614 4.789796 0.000000 39 H 3.049345 4.601048 2.388798 0.000000 40 H 4.991463 6.190290 5.969477 4.938538 0.000000 41 H 4.431848 6.197463 4.713954 2.494737 4.285381 42 H 6.209055 6.989449 4.556525 5.338188 4.226662 43 H 6.830713 5.667185 6.563011 8.233767 9.336177 44 H 7.100965 8.264488 3.740771 4.579042 6.583828 45 H 7.983020 6.760842 7.385018 9.195123 11.159218 46 H 5.409507 4.816137 4.412963 5.909709 9.447308 47 H 9.682683 8.515712 8.761897 10.623760 13.249893 48 H 7.714796 7.085923 6.473723 7.966020 11.864692 41 42 43 44 45 41 H 0.000000 42 H 6.128447 0.000000 43 H 10.391951 7.462614 0.000000 44 H 5.479781 4.155135 9.288936 0.000000 45 H 11.553208 9.164802 2.250793 10.217528 0.000000 46 H 8.368587 8.082383 4.773562 7.752246 4.281213 47 H 13.082174 11.135001 4.694807 11.497479 2.449593 48 H 10.391718 10.284571 6.323474 9.390752 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1213155689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814929888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 872. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2140 1025. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 872. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1268 574. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000638 -0.000003339 -0.000002046 2 9 0.000000364 -0.000003615 -0.000000961 3 9 0.000000235 -0.000000249 -0.000000786 4 8 -0.000000245 0.000001403 0.000000620 5 7 -0.000000674 -0.000001843 0.000003194 6 7 0.000000314 0.000000159 -0.000001386 7 7 -0.000001039 -0.000000454 0.000003749 8 7 -0.000001275 -0.000002709 0.000005032 9 7 -0.000000399 0.000005328 0.000000740 10 6 0.000000060 -0.000000349 -0.000000068 11 6 0.000000490 -0.000000693 -0.000001958 12 6 -0.000000233 -0.000001941 0.000001333 13 6 0.000000081 -0.000000310 -0.000000214 14 6 0.000000742 0.000001032 -0.000003254 15 6 0.000000533 -0.000001068 -0.000001818 16 6 0.000000222 -0.000001952 -0.000000678 17 6 -0.000000082 0.000001344 -0.000000015 18 6 0.000000285 -0.000000554 -0.000001315 19 6 0.000000323 -0.000001972 -0.000000887 20 6 -0.000000011 0.000001399 -0.000000149 21 6 -0.000000769 -0.000002937 0.000003709 22 6 0.000000504 -0.000002549 -0.000001626 23 6 0.000000124 -0.000000274 -0.000000631 24 6 0.000000212 0.000000661 -0.000000885 25 6 -0.000001118 -0.000000317 0.000005593 26 6 0.000000241 -0.000000004 -0.000000897 27 6 0.000000029 0.000002577 -0.000000482 28 6 0.000000076 0.000001197 -0.000000530 29 6 -0.000000118 0.000003761 0.000000023 30 6 -0.000000125 0.000003082 -0.000000065 31 6 -0.000000322 0.000004327 0.000000405 32 1 0.000000690 -0.000001944 -0.000002538 33 1 -0.000000338 -0.000001673 0.000001695 34 1 -0.000000042 -0.000003350 0.000000762 35 1 0.000000566 0.000002294 -0.000002701 36 1 0.000000764 0.000001335 -0.000003381 37 1 0.000001094 0.000000749 -0.000004626 38 1 -0.000000526 0.000001484 0.000001939 39 1 -0.000000186 0.000002626 0.000000373 40 1 0.000000439 -0.000003269 -0.000001251 41 1 -0.000000122 0.000002695 0.000000053 42 1 -0.000000537 -0.000004473 0.000003040 43 1 0.000000548 -0.000003448 -0.000001644 44 1 -0.000001556 0.000000338 0.000006351 45 1 0.000000360 -0.000001468 -0.000001251 46 1 -0.000000020 0.000003068 -0.000000399 47 1 0.000000096 0.000000666 -0.000000514 48 1 -0.000000294 0.000005230 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006351 RMS 0.000001917 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 0.000000033 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 33 DE= 2.27D-12 DEPred=-1.01D-11 R=-2.25D-01 Trust test=-2.25D-01 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00131 0.00205 0.00306 0.00362 0.00640 Eigenvalues --- 0.00749 0.00975 0.01358 0.01409 0.01596 Eigenvalues --- 0.01777 0.01872 0.01923 0.02107 0.02120 Eigenvalues --- 0.02179 0.02182 0.02194 0.02224 0.02232 Eigenvalues --- 0.02236 0.02243 0.02256 0.02266 0.02287 Eigenvalues --- 0.02305 0.02316 0.02319 0.02332 0.02429 Eigenvalues --- 0.02508 0.02540 0.03102 0.03162 0.03998 Eigenvalues --- 0.04632 0.04918 0.05224 0.05556 0.05644 Eigenvalues --- 0.05695 0.05754 0.05976 0.06321 0.06604 Eigenvalues --- 0.07785 0.08311 0.08642 0.09393 0.12679 Eigenvalues --- 0.14558 0.15364 0.15632 0.15965 0.15990 Eigenvalues --- 0.15998 0.16001 0.16002 0.16003 0.16011 Eigenvalues --- 0.16024 0.16057 0.16075 0.16550 0.17143 Eigenvalues --- 0.18425 0.19318 0.20809 0.21986 0.22066 Eigenvalues --- 0.22835 0.22993 0.23188 0.23847 0.24064 Eigenvalues --- 0.24454 0.24697 0.24749 0.24980 0.25117 Eigenvalues --- 0.25193 0.25608 0.25952 0.27047 0.27616 Eigenvalues --- 0.28646 0.29275 0.29715 0.30449 0.31919 Eigenvalues --- 0.32799 0.33304 0.34196 0.34830 0.34956 Eigenvalues --- 0.35006 0.35069 0.35286 0.35393 0.35879 Eigenvalues --- 0.35933 0.35958 0.35993 0.36013 0.36055 Eigenvalues --- 0.36142 0.36210 0.36383 0.36523 0.36548 Eigenvalues --- 0.37593 0.41546 0.42351 0.42943 0.43421 Eigenvalues --- 0.43869 0.45259 0.45871 0.46263 0.46370 Eigenvalues --- 0.47176 0.47368 0.47890 0.48133 0.48358 Eigenvalues --- 0.48627 0.49389 0.49636 0.51239 0.52500 Eigenvalues --- 0.53621 0.53834 0.56103 0.57542 0.61405 Eigenvalues --- 0.65277 0.66790 1.28966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.63645414D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63755 0.36245 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 -0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 0.00000 -0.00000 2.91668 R18 2.88447 0.00000 -0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 -0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 -0.00000 0.00000 -0.00000 2.05402 R27 2.05738 0.00000 -0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 -0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 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-3.14066 D115 3.13982 0.00000 -0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 -0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 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=-4.160591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573172 2.602393 2 9 0 -3.555966 -0.942256 1.735047 3 9 0 -6.925342 -0.954855 -1.503800 4 8 0 -0.782271 0.312674 -1.216038 5 7 0 -2.180274 1.986194 0.808036 6 7 0 1.562383 -1.045279 0.237844 7 7 0 -1.971434 2.726866 -0.301241 8 7 0 -3.793167 3.458432 0.801920 9 7 0 8.655571 0.780428 -1.744296 10 6 0 -1.502347 -0.185905 -0.116569 11 6 0 -0.864623 -1.548213 0.272393 12 6 0 -1.373796 0.812791 1.053171 13 6 0 -2.968284 -0.396085 -0.486350 14 6 0 -0.773473 -2.475659 -0.936034 15 6 0 0.490710 -1.367169 0.889013 16 6 0 -3.929218 -0.766695 0.446883 17 6 0 -3.407849 -0.222484 -1.795839 18 6 0 2.654874 -0.936546 1.066533 19 6 0 -5.260995 -0.960855 0.140628 20 6 0 -4.735426 -0.407298 -2.156520 21 6 0 -3.275409 2.425745 1.441459 22 6 0 2.395061 -1.185981 2.386777 23 6 0 -5.638978 -0.773569 -1.176843 24 6 0 3.951076 -0.572954 0.484814 25 6 0 -2.963671 3.596883 -0.256584 26 6 0 5.120255 -0.544700 1.252206 27 6 0 4.025833 -0.245075 -0.872688 28 6 0 6.330430 -0.196281 0.684969 29 6 0 5.231500 0.104044 -1.451120 30 6 0 6.392595 0.130818 -0.673647 31 6 0 7.641061 0.489396 -1.264458 32 1 0 -1.520558 -1.988215 1.024423 33 1 0 -0.330047 1.111107 1.134369 34 1 0 -1.696949 0.379139 1.994460 35 1 0 -0.096417 -2.052516 -1.673589 36 1 0 -1.753605 -2.609448 -1.390730 37 1 0 -0.395707 -3.450313 -0.632504 38 1 0 -1.018348 1.250854 -1.305927 39 1 0 -2.679192 0.058492 -2.541333 40 1 0 -5.972367 -1.243639 0.900848 41 1 0 -5.069648 -0.271757 -3.174080 42 1 0 -3.644164 1.973910 2.347045 43 1 0 3.069484 -1.163973 3.225228 44 1 0 -3.084411 4.355386 -1.011585 45 1 0 5.089831 -0.802543 2.301308 46 1 0 3.122174 -0.267596 -1.463123 47 1 0 7.229054 -0.178223 1.284227 48 1 0 5.281136 0.356911 -2.500315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430258 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523469 4.239944 6.279072 0.000000 5 N 4.942817 3.365665 6.042353 2.975224 0.000000 6 N 2.557727 5.333829 8.665043 3.074933 4.849993 7 N 5.855500 4.485495 6.288276 2.842408 1.350076 8 N 7.009355 4.504780 5.882513 4.799318 2.183792 9 N 9.330047 12.813864 15.679091 9.464181 11.197491 10 C 3.789013 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122478 6.343441 2.384346 3.809184 12 C 3.545650 2.882188 6.362573 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411107 2.823412 14 C 3.953876 4.150695 6.362444 2.802370 4.992895 15 C 1.743993 4.155949 7.803421 2.978857 4.287862 16 C 5.207842 1.352592 3.580129 3.719357 3.281408 17 C 6.196309 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246717 9.919046 4.310991 5.655783 19 C 6.517455 2.334446 2.339708 4.849885 4.315249 20 C 7.349438 4.101414 2.349807 4.126779 4.587614 21 C 5.786426 3.392394 5.781437 4.212255 1.339309 22 C 1.710950 5.991566 10.102470 5.032065 5.786951 23 C 7.459578 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619393 11.063313 5.107035 6.651854 25 C 6.974163 4.992112 6.161874 4.057719 2.083613 26 C 4.695260 8.698735 12.363665 6.455009 7.739538 27 C 4.961882 8.047982 10.992285 4.852509 6.805818 28 C 6.066075 9.969954 13.456658 7.379931 8.786947 29 C 6.276552 9.405634 12.202985 6.021979 7.973749 30 C 6.749781 10.292092 13.387878 7.197636 8.895610 31 C 8.172932 11.679900 14.639783 8.425325 10.148609 32 H 2.789928 2.396226 6.055694 3.295273 4.034598 33 H 3.242039 3.870874 7.397705 2.523175 2.072585 34 H 3.183085 2.295500 6.430664 3.338914 2.055196 35 H 4.383786 4.981963 6.918664 2.504770 5.178041 36 H 4.821770 3.974734 5.431144 3.084282 5.112391 37 H 3.909443 4.677914 7.044331 3.827533 5.900462 38 H 5.133292 4.527334 6.308476 0.971594 2.521832 39 H 6.389699 4.478577 4.486996 2.327944 3.896567 40 H 6.934937 2.574046 2.602669 5.817251 4.982008 41 H 8.297134 5.180765 2.588447 4.749430 5.413324 42 H 5.647110 2.980998 5.845751 4.862684 2.124070 43 H 2.443400 6.794585 11.059113 6.061464 6.582274 44 H 7.928046 5.985930 6.572190 4.656734 3.121146 45 H 4.425356 8.665447 12.604222 6.935201 7.928515 46 H 4.888331 7.435120 10.071075 3.955055 6.193036 47 H 6.764523 10.821443 14.447255 8.406761 9.666794 48 H 7.096621 9.885368 12.317138 6.198083 8.323004 6 7 8 9 10 6 N 0.000000 7 N 5.196879 0.000000 8 N 7.020222 2.251859 0.000000 9 N 7.587845 10.899737 12.985608 0.000000 10 C 3.202609 2.956075 4.401440 10.332792 0.000000 11 C 2.478809 4.453132 5.824368 10.006183 1.553662 12 C 3.569080 2.419770 3.593870 10.412256 1.543442 13 C 4.633881 3.283413 4.146972 11.750771 1.526396 14 C 2.979966 5.376275 6.881314 10.008109 2.538849 15 C 1.294650 4.923411 6.453342 8.843724 2.525640 16 C 5.502635 4.074013 4.242200 12.867470 2.558221 17 C 5.432869 3.604965 4.521722 12.105147 2.540123 18 C 1.375531 6.057566 7.807886 6.845226 4.386990 19 C 6.824593 4.961426 4.703395 14.151177 3.846314 20 C 6.767747 4.572166 4.958235 13.449886 3.829258 21 C 6.074613 2.197277 1.320427 12.458105 3.520215 22 C 2.308910 6.449968 7.897880 7.754130 4.738848 23 C 7.344030 5.144959 5.023181 14.389963 4.310597 24 C 2.447435 6.825160 8.736472 5.378926 5.500118 25 C 6.502252 1.320401 1.351911 12.047925 4.057654 26 C 3.733358 7.962939 9.781459 4.820109 6.772086 27 C 2.818189 6.717603 8.812324 4.821393 5.579964 28 C 4.863640 8.856542 10.763728 3.501652 7.873689 29 C 4.199519 7.751365 9.888009 3.502529 6.870938 30 C 5.054203 8.765565 10.816657 2.586377 7.920907 31 C 6.446896 9.916356 11.992776 1.159385 9.239892 32 H 3.318488 4.918604 5.905949 10.903431 2.133194 33 H 3.005836 2.714001 4.196863 9.441260 2.149738 34 H 3.967104 3.295058 3.911308 11.014264 2.193989 35 H 2.723916 5.314275 7.082702 9.199340 2.808058 36 H 4.011814 5.450750 6.766587 10.952954 2.749577 37 H 3.221151 6.383587 7.831416 10.052905 3.485283 38 H 3.783600 2.023951 4.125051 9.695266 1.926941 39 H 5.189711 3.555159 4.896721 11.385663 2.706321 40 H 7.566465 5.763453 5.183452 15.002340 4.704787 41 H 7.498226 5.181107 5.599312 13.839545 4.699082 42 H 6.377489 3.221550 2.147886 13.017179 3.914278 43 H 3.348119 7.279111 8.621777 7.725363 5.746813 44 H 7.233322 2.096517 2.143750 12.294079 4.891554 45 H 4.093860 8.312127 9.965527 5.620250 7.048630 46 H 2.435370 6.021762 8.175308 5.638785 4.817269 47 H 5.827337 9.777639 11.616679 3.482228 8.843057 48 H 4.826259 7.940553 10.142346 3.483926 7.210586 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846004 4.482389 17 C 3.535978 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392100 5.858622 4.258251 2.213720 19 C 4.437391 4.369081 2.443070 4.857127 5.814402 20 C 4.710034 4.805340 2.431539 4.633009 6.124469 21 C 4.792801 2.523592 3.431253 5.994657 5.373550 22 C 3.902226 4.469662 6.135492 4.769062 2.429543 23 C 5.049240 5.067670 2.784220 5.160256 6.495629 24 C 4.918049 5.531508 6.989420 5.287765 3.573274 25 C 5.581919 3.463282 3.999576 6.491100 6.155237 26 C 6.147019 6.637402 8.274608 6.576703 4.716042 27 C 5.189021 5.829581 7.006407 5.292717 4.106066 28 C 7.332580 7.778747 9.374327 7.634701 5.959442 29 C 6.546996 7.099559 8.271479 6.555903 5.487784 30 C 7.508751 7.985225 9.377567 7.629881 6.286344 31 C 8.880339 9.313627 10.674631 8.927698 7.694920 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165103 2.622155 34 H 2.715320 1.085590 2.893386 4.194099 3.009561 35 H 2.152047 4.156550 3.521494 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752823 3.734844 39 H 3.713652 3.897882 2.124422 3.553965 4.883447 40 H 5.155267 5.039738 3.415726 5.649824 6.464268 41 H 5.584778 5.718847 3.413953 5.321950 6.973251 42 H 4.943216 2.859524 3.755239 6.230421 5.512336 43 H 4.933971 5.326177 7.128822 5.814201 3.485580 44 H 6.436500 4.442904 4.781824 7.211749 7.010093 45 H 6.334670 6.778320 8.536361 6.903479 4.844099 46 H 4.532830 5.264288 6.169625 4.508816 3.696783 47 H 8.270930 8.662824 10.352203 8.616740 6.853836 48 H 7.006266 7.557990 8.525022 6.865036 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742379 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407099 4.184585 6.827431 4.135670 4.806582 22 C 6.628385 7.217781 1.368491 7.981920 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882767 7.712197 1.466539 9.226656 9.080716 25 C 4.524153 4.141758 7.339663 5.119419 4.773085 26 C 9.087948 9.062172 2.503222 10.448882 10.429418 27 C 8.080606 7.490818 2.473507 9.369329 8.856309 28 C 10.278251 10.049337 3.768726 11.629360 11.426801 29 C 9.395709 8.652387 3.749720 10.665839 10.004933 30 C 10.421177 9.870807 4.258878 11.732900 11.239277 31 C 11.763410 11.084564 5.685850 13.059117 12.440952 32 H 2.761758 3.825383 4.306044 3.978370 4.790937 33 H 4.117379 4.453925 3.620392 5.440109 5.704636 34 H 2.948042 4.201844 4.640090 4.234937 5.203985 35 H 4.565096 3.785439 4.040205 5.581754 4.945743 36 H 3.392027 2.932274 5.317088 4.167097 3.785123 37 H 4.566462 4.565657 4.302534 5.519616 5.515045 38 H 3.951710 2.849640 4.889360 4.998422 4.158082 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347057 4.695049 7.056085 4.011890 5.209904 43 H 7.540482 8.249446 2.209884 8.885544 9.510646 44 H 5.392267 4.655809 8.078521 5.858970 5.169129 45 H 9.207791 9.451648 2.733430 10.575121 10.796487 46 H 7.322524 6.538649 2.658011 8.563302 7.889373 47 H 11.205109 11.073954 4.641720 12.566688 12.451506 48 H 9.735456 8.736730 4.614400 10.947494 10.051554 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762097 8.798594 0.000000 24 C 7.882223 2.532677 9.735014 0.000000 25 C 2.086167 7.653701 5.206245 8.108695 0.000000 26 C 8.907667 3.020791 11.032396 1.398810 9.207552 27 C 8.111516 3.764151 9.684028 1.398536 7.999587 28 C 9.985962 4.400318 12.127091 2.417286 10.082407 29 C 9.280345 4.943582 10.909295 2.417778 8.988196 30 C 10.159265 5.203887 12.076004 2.792551 9.986353 31 C 11.412307 6.607491 13.340248 4.219541 11.096514 32 H 4.768277 4.222755 4.825176 5.677405 5.909050 33 H 3.240020 3.777744 6.089208 4.646073 3.879407 34 H 2.643093 4.398643 5.188977 5.923318 4.126216 35 H 6.313821 4.841995 5.709856 4.819752 6.491899 36 H 5.974139 5.788544 4.302595 6.341006 6.424102 37 H 6.864551 4.693788 5.912119 5.331240 7.509908 38 H 3.744706 5.587986 5.046303 5.588220 3.223236 39 H 4.671402 7.182132 3.363702 7.315514 4.221518 40 H 4.585872 8.498539 2.156133 9.954779 5.815716 41 H 5.639060 9.353118 2.136565 9.739183 5.283303 42 H 1.077135 6.816063 4.893435 8.224481 3.142609 43 H 7.505036 1.076257 9.765652 2.938771 8.437281 44 H 3.126886 8.501777 5.732303 8.719279 1.077002 45 H 9.007687 2.723255 11.278551 2.156183 9.526628 46 H 7.524610 4.024159 8.780419 2.138874 7.309408 47 H 10.823544 5.059514 13.114784 3.397059 10.978030 48 H 9.645316 5.881634 11.057959 3.397750 9.138303 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115556 8.060042 7.489736 8.366106 33 H 5.697489 4.984094 6.802440 6.215282 7.030206 34 H 6.919443 6.431206 8.153815 7.742810 8.521806 35 H 6.168262 4.571786 7.093150 5.752125 6.919112 36 H 7.648415 6.265822 8.688126 7.493889 8.624606 37 H 6.513107 5.466375 7.587186 6.705896 7.675105 38 H 6.888433 5.279135 7.749994 6.355852 7.521724 39 H 8.694030 6.916205 9.573256 7.985592 9.262332 40 H 11.120173 10.203263 12.349186 11.527126 12.540353 41 H 11.113084 9.382158 12.035769 10.451003 11.738707 42 H 9.184613 8.609264 10.342377 9.833609 10.642278 43 H 2.912383 4.307190 4.245364 5.305695 5.284011 44 H 9.821005 8.469894 10.594112 9.349945 10.381465 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347423 3.321928 0.000000 34 H 9.890963 2.564459 1.773120 0.000000 35 H 8.154586 3.051489 4.236475 4.682865 0.000000 36 H 9.893358 2.504637 4.716478 4.516012 1.771004 37 H 8.972755 2.479603 4.892106 4.822745 1.768409 38 H 8.692923 4.021730 2.539357 3.480365 3.449258 39 H 10.407868 4.271541 4.487456 4.651992 3.446746 40 H 13.893070 4.515337 6.118426 4.701977 6.465973 41 H 12.875874 5.759314 6.552775 6.205849 5.491412 42 H 11.941652 4.685880 3.632958 2.541507 6.705529 43 H 6.617418 5.156685 4.593962 5.158960 5.900071 44 H 11.403753 6.843409 4.766234 5.174157 7.101237 45 H 4.570839 6.836190 5.865056 6.895717 6.652774 46 H 4.586158 5.541063 4.534933 5.966330 3.686402 47 H 2.666694 8.938640 7.669735 8.971545 8.119370 48 H 2.667234 8.011645 6.727936 8.300432 5.950369 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930613 4.789796 0.000000 39 H 3.049344 4.601048 2.388798 0.000000 40 H 4.991465 6.190292 5.969477 4.938538 0.000000 41 H 4.431848 6.197463 4.713954 2.494737 4.285381 42 H 6.209054 6.989448 4.556525 5.338187 4.226658 43 H 6.830714 5.667186 6.563012 8.233767 9.336175 44 H 7.100965 8.264488 3.740772 4.579043 6.583826 45 H 7.983023 6.760848 7.385014 9.195122 11.159215 46 H 5.409504 4.816130 4.412972 5.909714 9.447312 47 H 9.682686 8.515716 8.761895 10.623760 13.249891 48 H 7.714794 7.085918 6.473732 7.966026 11.864696 41 42 43 44 45 41 H 0.000000 42 H 6.128445 0.000000 43 H 10.391951 7.462612 0.000000 44 H 5.479781 4.155134 9.288936 0.000000 45 H 11.553208 9.164794 2.250791 10.217520 0.000000 46 H 8.368592 8.082392 4.773562 7.752261 4.281213 47 H 13.082175 11.134995 4.694807 11.497474 2.449593 48 H 10.391723 10.284579 6.323474 9.390767 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1213282693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0815056870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3310 2917. 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 2711 41. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000644 -0.000003401 -0.000002023 2 9 0.000000392 -0.000003605 -0.000001000 3 9 0.000000247 -0.000000243 -0.000000782 4 8 -0.000000149 0.000001375 0.000000619 5 7 -0.000000895 -0.000002045 0.000003367 6 7 0.000000354 0.000000222 -0.000001390 7 7 -0.000000609 -0.000000015 0.000003902 8 7 -0.000000735 -0.000002483 0.000005382 9 7 -0.000000449 0.000005326 0.000000746 10 6 0.000000081 -0.000000342 -0.000000097 11 6 0.000000475 -0.000000693 -0.000001980 12 6 -0.000000198 -0.000001999 0.000001309 13 6 0.000000078 -0.000000324 -0.000000160 14 6 0.000000755 0.000001035 -0.000003261 15 6 0.000000573 -0.000001021 -0.000001821 16 6 0.000000172 -0.000001982 -0.000000625 17 6 -0.000000107 0.000001351 -0.000000073 18 6 0.000000219 -0.000000642 -0.000001399 19 6 0.000000337 -0.000001960 -0.000000909 20 6 -0.000000038 0.000001388 -0.000000153 21 6 -0.000000989 -0.000002957 0.000003540 22 6 0.000000488 -0.000002481 -0.000001591 23 6 0.000000117 -0.000000283 -0.000000615 24 6 0.000000216 0.000000668 -0.000000907 25 6 -0.000001785 -0.000000692 0.000005169 26 6 0.000000216 -0.000000034 -0.000000870 27 6 0.000000017 0.000002586 -0.000000454 28 6 0.000000080 0.000001159 -0.000000443 29 6 -0.000000207 0.000003780 -0.000000010 30 6 -0.000000203 0.000003083 -0.000000075 31 6 -0.000000122 0.000004359 0.000000343 32 1 0.000000673 -0.000001936 -0.000002514 33 1 -0.000000301 -0.000001678 0.000001702 34 1 -0.000000075 -0.000003351 0.000000778 35 1 0.000000562 0.000002290 -0.000002699 36 1 0.000000761 0.000001338 -0.000003382 37 1 0.000001092 0.000000744 -0.000004622 38 1 -0.000000555 0.000001480 0.000001947 39 1 -0.000000177 0.000002629 0.000000369 40 1 0.000000443 -0.000003266 -0.000001256 41 1 -0.000000116 0.000002694 0.000000053 42 1 -0.000000499 -0.000004465 0.000002988 43 1 0.000000543 -0.000003443 -0.000001642 44 1 -0.000001511 0.000000342 0.000006358 45 1 0.000000373 -0.000001492 -0.000001266 46 1 -0.000000022 0.000003086 -0.000000392 47 1 0.000000126 0.000000642 -0.000000510 48 1 -0.000000289 0.000005255 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006358 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000044 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 34 DE= 5.46D-12 DEPred=-4.16D-12 R=-1.31D+00 Trust test=-1.31D+00 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00128 0.00230 0.00321 0.00339 0.00629 Eigenvalues --- 0.00752 0.00979 0.01354 0.01391 0.01594 Eigenvalues --- 0.01777 0.01871 0.01926 0.02108 0.02119 Eigenvalues --- 0.02180 0.02185 0.02193 0.02224 0.02230 Eigenvalues --- 0.02235 0.02243 0.02256 0.02267 0.02285 Eigenvalues --- 0.02306 0.02316 0.02319 0.02332 0.02427 Eigenvalues --- 0.02508 0.02540 0.03118 0.03162 0.03965 Eigenvalues --- 0.04735 0.04921 0.05211 0.05577 0.05657 Eigenvalues --- 0.05708 0.05751 0.05989 0.06372 0.06602 Eigenvalues --- 0.07795 0.08254 0.08636 0.09381 0.12664 Eigenvalues --- 0.14441 0.15401 0.15615 0.15981 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16023 Eigenvalues --- 0.16032 0.16050 0.16079 0.16602 0.17161 Eigenvalues --- 0.18305 0.19339 0.20330 0.21979 0.22160 Eigenvalues --- 0.22702 0.23012 0.23223 0.23940 0.24059 Eigenvalues --- 0.24407 0.24689 0.24755 0.24973 0.25098 Eigenvalues --- 0.25165 0.25638 0.25937 0.26966 0.27621 Eigenvalues --- 0.28664 0.29280 0.29712 0.30604 0.31489 Eigenvalues --- 0.32752 0.33246 0.34137 0.34883 0.34958 Eigenvalues --- 0.35020 0.35066 0.35286 0.35378 0.35898 Eigenvalues --- 0.35930 0.35964 0.35990 0.36005 0.36053 Eigenvalues --- 0.36147 0.36189 0.36382 0.36506 0.36563 Eigenvalues --- 0.37552 0.41623 0.42326 0.42932 0.43397 Eigenvalues --- 0.43562 0.45211 0.45585 0.46280 0.46659 Eigenvalues --- 0.47158 0.47371 0.48030 0.48143 0.48350 Eigenvalues --- 0.48664 0.49517 0.49709 0.51194 0.52449 Eigenvalues --- 0.53621 0.53769 0.56114 0.57590 0.61112 Eigenvalues --- 0.65277 0.66782 1.29016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.43157830D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28168449D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53145 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 -0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 -0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88989 -0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 -0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 -0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 -0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 -0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 0.00000 0.00000 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-1.01322 D11 1.06158 -0.00000 0.00000 -0.00000 -0.00000 1.06158 D12 3.12968 -0.00000 0.00000 -0.00000 -0.00000 3.12967 D13 1.96783 0.00000 0.00000 -0.00000 -0.00000 1.96783 D14 -2.24055 0.00000 0.00000 -0.00000 -0.00000 -2.24055 D15 -0.17246 0.00000 0.00000 -0.00000 -0.00000 -0.17246 D16 -0.02138 -0.00000 0.00000 -0.00000 -0.00000 -0.02138 D17 3.12590 0.00000 0.00000 0.00000 0.00000 3.12590 D18 -3.01538 -0.00000 0.00000 0.00000 0.00000 -3.01538 D19 0.13190 0.00000 0.00000 0.00000 0.00000 0.13190 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.13032 0.00000 0.00000 0.00000 0.00000 3.13032 D22 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D23 -3.13818 -0.00000 0.00000 0.00000 0.00000 -3.13818 D24 -0.00414 0.00000 0.00000 0.00001 0.00001 -0.00413 D25 3.13205 -0.00000 0.00000 -0.00000 -0.00000 3.13205 D26 0.01740 0.00000 0.00000 0.00000 0.00000 0.01740 D27 -3.13018 0.00000 0.00000 0.00000 0.00000 -3.13018 D28 -0.00812 -0.00000 0.00000 -0.00001 -0.00001 -0.00813 D29 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D30 -0.91864 0.00000 0.00000 0.00000 0.00000 -0.91864 D31 1.23423 -0.00000 0.00000 0.00000 0.00000 1.23423 D32 -2.99908 0.00000 0.00000 0.00000 0.00000 -2.99908 D33 -2.97987 -0.00000 0.00000 0.00000 0.00000 -2.97987 D34 -0.82700 -0.00000 0.00000 0.00000 0.00000 -0.82700 D35 1.22287 0.00000 0.00000 0.00000 0.00000 1.22287 D36 1.17620 0.00000 0.00000 0.00000 0.00000 1.17620 D37 -2.95411 0.00000 0.00000 0.00000 0.00000 -2.95411 D38 -0.90424 0.00000 0.00000 0.00000 0.00000 -0.90424 D39 1.28843 0.00000 0.00000 0.00000 0.00000 1.28843 D40 -0.79379 0.00000 0.00000 0.00000 0.00000 -0.79379 D41 -2.89761 0.00000 0.00000 0.00000 0.00000 -2.89761 D42 -2.94919 0.00000 0.00000 0.00000 0.00000 -2.94919 D43 1.25178 0.00000 0.00000 0.00000 0.00000 1.25178 D44 -0.85204 0.00000 0.00000 0.00000 0.00000 -0.85204 D45 -0.83386 -0.00000 0.00000 -0.00000 -0.00000 -0.83386 D46 -2.91608 -0.00000 0.00000 -0.00000 -0.00000 -2.91608 D47 1.26329 -0.00000 0.00000 0.00000 0.00000 1.26329 D48 -3.03770 -0.00000 0.00000 0.00000 0.00000 -3.03770 D49 0.10450 -0.00000 0.00000 0.00000 0.00000 0.10451 D50 1.18644 0.00000 0.00000 0.00000 0.00000 1.18644 D51 -1.95454 0.00000 0.00000 0.00000 0.00000 -1.95454 D52 -0.93475 0.00000 0.00000 0.00000 0.00000 -0.93474 D53 2.20746 0.00000 0.00000 0.00000 0.00000 2.20746 D54 1.12727 0.00000 0.00000 0.00000 0.00000 1.12727 D55 -0.97174 0.00000 0.00000 0.00000 0.00000 -0.97174 D56 -3.06665 0.00000 0.00000 0.00000 0.00000 -3.06664 D57 -1.03969 -0.00000 0.00000 0.00000 0.00000 -1.03969 D58 -3.13870 -0.00000 0.00000 0.00000 0.00000 -3.13870 D59 1.04958 -0.00000 0.00000 0.00000 0.00000 1.04958 D60 -3.11192 0.00000 0.00000 0.00000 0.00000 -3.11192 D61 1.07225 -0.00000 0.00000 0.00000 0.00000 1.07225 D62 -1.02265 0.00000 0.00000 0.00000 0.00000 -1.02265 D63 1.84810 0.00000 0.00000 0.00001 0.00001 1.84811 D64 -1.28614 0.00000 0.00000 0.00001 0.00001 -1.28613 D65 -2.27359 0.00000 0.00000 0.00001 0.00001 -2.27358 D66 0.87536 0.00000 0.00000 0.00001 0.00001 0.87537 D67 -0.18328 0.00000 0.00000 0.00001 0.00001 -0.18327 D68 2.96567 0.00000 0.00000 0.00001 0.00001 2.96568 D69 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D70 3.13935 0.00000 0.00000 0.00000 0.00000 3.13936 D71 -3.13616 -0.00000 0.00000 -0.00000 -0.00000 -3.13616 D72 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D73 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D74 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D75 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D76 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D77 3.13609 0.00000 0.00000 0.00000 0.00000 3.13609 D78 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D79 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D80 -3.13593 -0.00000 0.00000 0.00000 0.00000 -3.13593 D81 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13576 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D84 -0.00600 -0.00000 0.00000 0.00000 0.00000 -0.00600 D85 0.00376 0.00000 0.00000 0.00000 0.00000 0.00377 D86 -3.13806 0.00000 0.00000 0.00000 0.00000 -3.13806 D87 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D88 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D89 -3.05524 0.00000 0.00000 0.00004 0.00004 -3.05520 D90 0.08621 0.00000 0.00000 0.00004 0.00004 0.08625 D91 0.08976 0.00000 0.00000 0.00005 0.00005 0.08981 D92 -3.05198 0.00000 0.00000 0.00005 0.00005 -3.05193 D93 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D95 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D98 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D99 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13887 -0.00000 0.00000 0.00000 0.00000 -3.13887 D102 0.00940 0.00000 0.00000 0.00000 0.00000 0.00940 D103 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13205 0.00000 0.00000 0.00001 0.00001 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 -0.00000 -0.00000 3.13306 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 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 0.000031 0.000004 NO Predicted change in Energy=-8.158505D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573182 2.602399 2 9 0 -3.555965 -0.942238 1.735053 3 9 0 -6.925343 -0.954857 -1.503790 4 8 0 -0.782269 0.312659 -1.216044 5 7 0 -2.180264 1.986198 0.808021 6 7 0 1.562380 -1.045280 0.237850 7 7 0 -1.971423 2.726862 -0.301262 8 7 0 -3.793154 3.458440 0.801897 9 7 0 8.655558 0.780457 -1.744293 10 6 0 -1.502345 -0.185910 -0.116571 11 6 0 -0.864625 -1.548216 0.272400 12 6 0 -1.373790 0.812794 1.053163 13 6 0 -2.968283 -0.396089 -0.486349 14 6 0 -0.773476 -2.475670 -0.936022 15 6 0 0.490708 -1.367173 0.889019 16 6 0 -3.929218 -0.766688 0.446888 17 6 0 -3.407849 -0.222497 -1.795839 18 6 0 2.654872 -0.936550 1.066537 19 6 0 -5.260995 -0.960847 0.140637 20 6 0 -4.735427 -0.407312 -2.156517 21 6 0 -3.275398 2.425755 1.441441 22 6 0 2.395061 -1.185990 2.386782 23 6 0 -5.638979 -0.773571 -1.176836 24 6 0 3.951073 -0.572953 0.484818 25 6 0 -2.963660 3.596879 -0.256611 26 6 0 5.120262 -0.544753 1.252196 27 6 0 4.025817 -0.245017 -0.872670 28 6 0 6.330435 -0.196326 0.684959 29 6 0 5.231481 0.104110 -1.451102 30 6 0 6.392587 0.130833 -0.673643 31 6 0 7.641051 0.489418 -1.264455 32 1 0 -1.520562 -1.988213 1.024433 33 1 0 -0.330040 1.111107 1.134357 34 1 0 -1.696943 0.379149 1.994454 35 1 0 -0.096416 -2.052534 -1.673577 36 1 0 -1.753607 -2.609458 -1.390719 37 1 0 -0.395715 -3.450324 -0.632485 38 1 0 -1.018344 1.250839 -1.305939 39 1 0 -2.679192 0.058469 -2.541336 40 1 0 -5.972368 -1.243622 0.900859 41 1 0 -5.069649 -0.271779 -3.174078 42 1 0 -3.644153 1.973928 2.347030 43 1 0 3.069486 -1.163981 3.225231 44 1 0 -3.084399 4.355378 -1.011617 45 1 0 5.089847 -0.802646 2.301286 46 1 0 3.122149 -0.267499 -1.463094 47 1 0 7.229067 -0.178310 1.284205 48 1 0 5.281108 0.357024 -2.500286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430262 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523476 4.239944 6.279073 0.000000 5 N 4.942829 3.365662 6.042355 2.975224 0.000000 6 N 2.557727 5.333825 8.665041 3.074929 4.849984 7 N 5.855512 4.485493 6.288279 2.842408 1.350076 8 N 7.009367 4.504776 5.882516 4.799317 2.183792 9 N 9.330046 12.813853 15.679083 9.464168 11.197463 10 C 3.789020 2.866687 5.650183 1.405675 2.456114 11 C 2.830616 3.122479 6.343440 2.384346 3.809184 12 C 3.545662 2.882187 6.362574 2.397776 1.444774 13 C 4.969493 2.361838 4.123801 2.411107 2.823412 14 C 3.953872 4.150699 6.362445 2.802369 4.992896 15 C 1.743993 4.155948 7.803420 2.978859 4.287861 16 C 5.207845 1.352592 3.580129 3.719357 3.281408 17 C 6.196312 3.606545 3.604776 2.741573 3.628414 18 C 2.534032 6.246714 9.919045 4.310991 5.655779 19 C 6.517456 2.334446 2.339707 4.849885 4.315249 20 C 7.349440 4.101414 2.349807 4.126779 4.587617 21 C 5.786438 3.392389 5.781438 4.212254 1.339309 22 C 1.710950 5.991567 10.102471 5.032070 5.786956 23 C 7.459580 3.584201 1.339588 4.976853 4.849607 24 C 3.972343 7.619388 11.063310 5.107031 6.651843 25 C 6.974176 4.992108 6.161874 4.057718 2.083613 26 C 4.695261 8.698739 12.363667 6.455017 7.739554 27 C 4.961881 8.047965 10.992274 4.852484 6.805768 28 C 6.066076 9.969954 13.456658 7.379935 8.786954 29 C 6.276550 9.405617 12.202974 6.021955 7.973698 30 C 6.749781 10.292083 13.387872 7.197626 8.895588 31 C 8.172932 11.679891 14.639776 8.425314 10.148583 32 H 2.789928 2.396228 6.055691 3.295273 4.034598 33 H 3.242053 3.870873 7.397706 2.523175 2.072585 34 H 3.183095 2.295499 6.430666 3.338914 2.055196 35 H 4.383781 4.981967 6.918668 2.504770 5.178041 36 H 4.821767 3.974741 5.431145 3.084279 5.112391 37 H 3.909435 4.677917 7.044329 3.827533 5.900462 38 H 5.133302 4.527333 6.308477 0.971594 2.521832 39 H 6.389703 4.478577 4.486996 2.327944 3.896570 40 H 6.934938 2.574047 2.602669 5.817251 4.982008 41 H 8.297136 5.180765 2.588447 4.749430 5.413327 42 H 5.647120 2.980993 5.845752 4.862683 2.124069 43 H 2.443400 6.794586 11.059113 6.061469 6.582280 44 H 7.928059 5.985926 6.572190 4.656733 3.121147 45 H 4.425357 8.665459 12.604229 6.935220 7.928557 46 H 4.888328 7.435095 10.071059 3.955010 6.192956 47 H 6.764525 10.821449 14.447259 8.406772 9.666818 48 H 7.096620 9.885345 12.317122 6.198048 8.322931 6 7 8 9 10 6 N 0.000000 7 N 5.196870 0.000000 8 N 7.020213 2.251859 0.000000 9 N 7.587844 10.899705 12.985573 0.000000 10 C 3.202604 2.956075 4.401440 10.332781 0.000000 11 C 2.478809 4.453132 5.824368 10.006181 1.553662 12 C 3.569071 2.419770 3.593870 10.412235 1.543442 13 C 4.633878 3.283414 4.146972 11.750761 1.526396 14 C 2.979969 5.376275 6.881314 10.008114 2.538849 15 C 1.294650 4.923411 6.453340 8.843723 2.525640 16 C 5.502632 4.074013 4.242199 12.867460 2.558222 17 C 5.432867 3.604969 4.521724 12.105138 2.540123 18 C 1.375530 6.057563 7.807882 6.845226 4.386988 19 C 6.824590 4.961427 4.703394 14.151168 3.846314 20 C 6.767745 4.572170 4.958238 13.449878 3.829258 21 C 6.074604 2.197278 1.320426 12.458075 3.520214 22 C 2.308910 6.449974 7.897885 7.754129 4.738851 23 C 7.344027 5.144962 5.023183 14.389955 4.310597 24 C 2.447435 6.825149 8.736459 5.378926 5.500113 25 C 6.502243 1.320401 1.351911 12.047890 4.057652 26 C 3.733356 7.962957 9.781478 4.820109 6.772091 27 C 2.818190 6.717548 8.812268 4.821393 5.579942 28 C 4.863638 8.856552 10.763737 3.501652 7.873691 29 C 4.199519 7.751308 9.887950 3.502529 6.870917 30 C 5.054201 8.765540 10.816630 2.586377 7.920897 31 C 6.446895 9.916327 11.992745 1.159385 9.239881 32 H 3.318489 4.918605 5.905948 10.903431 2.133194 33 H 3.005825 2.714001 4.196863 9.441235 2.149738 34 H 3.967095 3.295058 3.911308 11.014243 2.193989 35 H 2.723917 5.314276 7.082703 9.199342 2.808059 36 H 4.011816 5.450749 6.766587 10.952957 2.749577 37 H 3.221158 6.383587 7.831415 10.052919 3.485283 38 H 3.783595 2.023951 4.125050 9.695247 1.926941 39 H 5.189708 3.555163 4.896725 11.385653 2.706321 40 H 7.566462 5.763454 5.183450 15.002331 4.704787 41 H 7.498224 5.181112 5.599316 13.839537 4.699082 42 H 6.377479 3.221550 2.147886 13.017150 3.914277 43 H 3.348119 7.279119 8.621784 7.725362 5.746817 44 H 7.233314 2.096517 2.143750 12.294042 4.891553 45 H 4.093857 8.312173 9.965578 5.620251 7.048645 46 H 2.435372 6.021672 8.175220 5.638785 4.817233 47 H 5.827335 9.777666 11.616709 3.482228 8.843065 48 H 4.826260 7.940469 10.142259 3.483925 7.210556 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889888 3.056803 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846007 4.482388 17 C 3.535977 3.650484 1.392163 3.571554 4.870061 18 C 3.659460 4.392095 5.858620 4.258251 2.213720 19 C 4.437391 4.369081 2.443070 4.857130 5.814402 20 C 4.710033 4.805341 2.431540 4.633009 6.124468 21 C 4.792800 2.523592 3.431253 5.994657 5.373549 22 C 3.902227 4.469666 6.135494 4.769059 2.429543 23 C 5.049239 5.067671 2.784220 5.160257 6.495628 24 C 4.918049 5.531498 6.989416 5.287766 3.573274 25 C 5.581918 3.463282 3.999574 6.491098 6.155237 26 C 6.147017 6.637414 8.274612 6.576692 4.716041 27 C 5.189020 5.829541 7.006390 5.292734 4.106066 28 C 7.332578 7.778752 9.374328 7.634693 5.959441 29 C 6.546995 7.099519 8.271462 6.555919 5.487784 30 C 7.508750 7.985207 9.377559 7.629885 6.286343 31 C 8.880338 9.313607 10.674621 8.927702 7.694919 32 H 1.090598 2.804997 2.629300 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165102 2.622153 34 H 2.715320 1.085590 2.893386 4.194100 3.009558 35 H 2.152047 4.156549 3.521497 1.086941 2.716862 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425610 2.680739 3.752822 3.734845 39 H 3.713650 3.897884 2.124422 3.553962 4.883447 40 H 5.155267 5.039738 3.415726 5.649828 6.464268 41 H 5.584776 5.718849 3.413953 5.321948 6.973250 42 H 4.943214 2.859523 3.755238 6.230420 5.512334 43 H 4.933972 5.326183 7.128825 5.814199 3.485580 44 H 6.436499 4.442904 4.781822 7.211747 7.010092 45 H 6.334666 6.778353 8.536373 6.903458 4.844096 46 H 4.532830 5.264224 6.169598 4.508849 3.696783 47 H 8.270928 8.662841 10.352210 8.616726 6.853835 48 H 7.006266 7.557936 8.524997 6.865061 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615365 6.742378 0.000000 19 C 1.380260 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407097 4.184587 6.827427 4.135669 4.806584 22 C 6.628386 7.217784 1.368491 7.981920 8.490687 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882763 7.712194 1.466539 9.226652 9.080714 25 C 4.524150 4.141758 7.339660 5.119416 4.773085 26 C 9.087951 9.062177 2.503222 10.448885 10.429421 27 C 8.080591 7.490803 2.473506 9.369316 8.856297 28 C 10.278252 10.049339 3.768726 11.629361 11.426802 29 C 9.395693 8.652372 3.749719 10.665825 10.004920 30 C 10.421170 9.870800 4.258878 11.732893 11.239270 31 C 11.763401 11.084556 5.685850 13.059109 12.440945 32 H 2.761757 3.825380 4.306045 3.978368 4.790934 33 H 4.117379 4.453926 3.620387 5.440110 5.704637 34 H 2.948042 4.201845 4.640085 4.234938 5.203986 35 H 4.565100 3.785442 4.040203 5.581758 4.945746 36 H 3.392032 2.932272 5.317088 4.167102 3.785121 37 H 4.566464 4.565655 4.302536 5.519616 5.515043 38 H 3.951709 2.849641 4.889360 4.998422 4.158083 39 H 3.342594 1.079652 6.516061 3.859752 2.143161 40 H 2.146629 3.858968 8.634293 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347055 4.695050 7.056080 4.011889 5.209906 43 H 7.540483 8.249449 2.209884 8.885544 9.510648 44 H 5.392264 4.655810 8.078518 5.858968 5.169130 45 H 9.207802 9.451659 2.733430 10.575130 10.796495 46 H 7.322500 6.538625 2.658010 8.563282 7.889353 47 H 11.205115 11.073961 4.641720 12.566693 12.451511 48 H 9.735434 8.736708 4.614399 10.947474 10.051535 21 22 23 24 25 21 C 0.000000 22 C 6.789144 0.000000 23 C 4.762098 8.798594 0.000000 24 C 7.882212 2.532677 9.735011 0.000000 25 C 2.086167 7.653708 5.206244 8.108684 0.000000 26 C 8.907685 3.020793 11.032399 1.398810 9.207574 27 C 8.111465 3.764149 9.684016 1.398536 7.999530 28 C 9.985971 4.400319 12.127092 2.417286 10.082419 29 C 9.280293 4.943580 10.909283 2.417777 8.988135 30 C 10.159241 5.203886 12.075998 2.792550 9.986328 31 C 11.412280 6.607490 13.340240 4.219541 11.096484 32 H 4.768276 4.222755 4.825173 5.677405 5.909049 33 H 3.240021 3.777750 6.089209 4.646061 3.879408 34 H 2.643094 4.398645 5.188978 5.923308 4.126216 35 H 6.313821 4.841991 5.709860 4.819751 6.491899 36 H 5.974140 5.788542 4.302597 6.341007 6.424099 37 H 6.864550 4.693784 5.912118 5.331247 7.509906 38 H 3.744705 5.587993 5.046303 5.588214 3.223235 39 H 4.671404 7.182135 3.363702 7.315511 4.221520 40 H 4.585870 8.498538 2.156133 9.954776 5.815712 41 H 5.639063 9.353119 2.136565 9.739181 5.283305 42 H 1.077135 6.816067 4.893436 8.224469 3.142609 43 H 7.505043 1.076258 9.765653 2.938771 8.437290 44 H 3.126886 8.501785 5.732303 8.719268 1.077002 45 H 9.007732 2.723258 11.278559 2.156182 9.526681 46 H 7.524530 4.024156 8.780400 2.138873 7.309315 47 H 10.823570 5.059517 13.114788 3.397059 10.978062 48 H 9.645240 5.881632 11.057941 3.397750 9.138213 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382063 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799706 6.115558 8.060041 7.489738 8.366106 33 H 5.697504 4.984046 6.802445 6.215235 7.030185 34 H 6.919452 6.431171 8.153818 7.742775 8.521789 35 H 6.168248 4.571802 7.093139 5.752139 6.919113 36 H 7.648404 6.265836 8.688118 7.493901 8.624608 37 H 6.513092 5.466409 7.587177 6.705928 7.675117 38 H 6.888447 5.279097 7.750002 6.355814 7.521709 39 H 8.694035 6.916190 9.573258 7.985577 9.262326 40 H 11.120175 10.203250 12.349186 11.527113 12.540346 41 H 11.113087 9.382147 12.035770 10.450991 11.738701 42 H 9.184628 8.609217 10.342383 9.833560 10.642255 43 H 2.912386 4.307187 4.245366 5.305692 5.284010 44 H 9.821028 8.469835 10.594125 9.349881 10.381438 45 H 1.080751 3.393687 2.125840 3.862989 3.379159 46 H 3.382621 1.079686 3.861644 2.141849 3.387870 47 H 2.140646 3.862302 1.080259 3.398826 2.151380 48 H 3.862668 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347399 3.321929 0.000000 34 H 9.890944 2.564460 1.773120 0.000000 35 H 8.154588 3.051489 4.236472 4.682865 0.000000 36 H 9.893360 2.504638 4.716477 4.516014 1.771004 37 H 8.972768 2.479602 4.892106 4.822745 1.768409 38 H 8.692906 4.021730 2.539356 3.480365 3.449259 39 H 10.407860 4.271538 4.487458 4.651993 3.446748 40 H 13.893062 4.515336 6.118426 4.701978 6.465978 41 H 12.875867 5.759310 6.552776 6.205850 5.491414 42 H 11.941625 4.685879 3.632958 2.541507 6.705529 43 H 6.617417 5.156686 4.593970 5.158963 5.900067 44 H 11.403720 6.843408 4.766234 5.174157 7.101237 45 H 4.570840 6.836186 5.865096 6.895745 6.652751 46 H 4.586159 5.541067 4.534855 5.966276 3.686437 47 H 2.666694 8.938638 7.669755 8.971559 8.119354 48 H 2.667234 8.011648 6.727871 8.300384 5.950394 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930610 4.789796 0.000000 39 H 3.049338 4.601044 2.388800 0.000000 40 H 4.991470 6.190293 5.969476 4.938538 0.000000 41 H 4.431844 6.197459 4.713955 2.494737 4.285381 42 H 6.209054 6.989447 4.556524 5.338188 4.226657 43 H 6.830712 5.667182 6.563019 8.233770 9.336175 44 H 7.100962 8.264487 3.740771 4.579045 6.583823 45 H 7.983003 6.760814 7.385045 9.195133 11.159223 46 H 5.409530 4.816187 4.412906 5.909689 9.447293 47 H 9.682672 8.515696 8.761913 10.623767 13.249896 48 H 7.714815 7.085965 6.473675 7.966002 11.864678 41 42 43 44 45 41 H 0.000000 42 H 6.128448 0.000000 43 H 10.391953 7.462617 0.000000 44 H 5.479784 4.155134 9.288945 0.000000 45 H 11.553216 9.164836 2.250799 10.217575 0.000000 46 H 8.368574 8.082320 4.773557 7.752165 4.281212 47 H 13.082180 11.135018 4.694811 11.497509 2.449594 48 H 10.391706 10.284510 6.323471 9.390669 4.943330 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897521 0.0621768 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1217398267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0819172417 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000619 -0.000003315 -0.000002209 2 9 0.000000398 -0.000003640 -0.000000925 3 9 0.000000109 -0.000000261 -0.000000829 4 8 -0.000000227 0.000001462 0.000000580 5 7 -0.000000445 -0.000001728 0.000002612 6 7 0.000000323 0.000000186 -0.000001331 7 7 -0.000001435 -0.000000438 0.000004110 8 7 -0.000001686 -0.000002320 0.000004783 9 7 -0.000000362 0.000005333 0.000000729 10 6 -0.000000080 -0.000000408 0.000000071 11 6 0.000000520 -0.000000580 -0.000001926 12 6 -0.000000202 -0.000001927 0.000001415 13 6 0.000000076 -0.000000326 -0.000000385 14 6 0.000000739 0.000001025 -0.000003233 15 6 0.000000355 -0.000001149 -0.000001774 16 6 0.000000378 -0.000001896 -0.000000780 17 6 -0.000000006 0.000001334 0.000000139 18 6 0.000000537 -0.000000526 -0.000001195 19 6 0.000000164 -0.000001996 -0.000000934 20 6 -0.000000005 0.000001391 -0.000000154 21 6 -0.000000424 -0.000003208 0.000003895 22 6 0.000000525 -0.000002553 -0.000001719 23 6 0.000000298 -0.000000247 -0.000000565 24 6 0.000000148 0.000000632 -0.000000825 25 6 -0.000000605 -0.000000593 0.000005576 26 6 0.000000226 0.000000020 -0.000000995 27 6 -0.000000038 0.000002535 -0.000000375 28 6 0.000000008 0.000001193 -0.000000477 29 6 -0.000000084 0.000003748 -0.000000029 30 6 -0.000000042 0.000003086 -0.000000009 31 6 -0.000000374 0.000004323 0.000000402 32 1 0.000000719 -0.000001929 -0.000002536 33 1 -0.000000398 -0.000001700 0.000001707 34 1 -0.000000062 -0.000003339 0.000000757 35 1 0.000000557 0.000002281 -0.000002714 36 1 0.000000773 0.000001328 -0.000003387 37 1 0.000001096 0.000000735 -0.000004642 38 1 -0.000000518 0.000001487 0.000001915 39 1 -0.000000227 0.000002615 0.000000390 40 1 0.000000444 -0.000003274 -0.000001225 41 1 -0.000000138 0.000002699 0.000000052 42 1 -0.000000683 -0.000004528 0.000003257 43 1 0.000000533 -0.000003435 -0.000001659 44 1 -0.000001616 0.000000378 0.000006364 45 1 0.000000372 -0.000001451 -0.000001254 46 1 -0.000000033 0.000003064 -0.000000442 47 1 0.000000072 0.000000674 -0.000000522 48 1 -0.000000299 0.000005236 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006364 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 0.000000313 RMS 0.000000063 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 DE= 9.09D-13 DEPred=-8.16D-12 R=-1.11D-01 Trust test=-1.11D-01 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00139 0.00220 0.00300 0.00348 0.00631 Eigenvalues --- 0.00746 0.00981 0.01344 0.01408 0.01596 Eigenvalues --- 0.01780 0.01871 0.01925 0.02108 0.02119 Eigenvalues --- 0.02180 0.02186 0.02200 0.02224 0.02230 Eigenvalues --- 0.02235 0.02243 0.02256 0.02266 0.02286 Eigenvalues --- 0.02306 0.02316 0.02319 0.02332 0.02433 Eigenvalues --- 0.02506 0.02540 0.03135 0.03210 0.03976 Eigenvalues --- 0.04713 0.04921 0.05200 0.05574 0.05641 Eigenvalues --- 0.05684 0.05750 0.05997 0.06350 0.06598 Eigenvalues --- 0.07787 0.08234 0.08666 0.09349 0.12670 Eigenvalues --- 0.14650 0.15333 0.15617 0.15980 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16020 Eigenvalues --- 0.16037 0.16055 0.16080 0.16607 0.17164 Eigenvalues --- 0.18378 0.19352 0.20420 0.21968 0.22160 Eigenvalues --- 0.22757 0.23024 0.23198 0.24000 0.24053 Eigenvalues --- 0.24408 0.24682 0.24773 0.24989 0.25104 Eigenvalues --- 0.25149 0.25694 0.25949 0.27036 0.27714 Eigenvalues --- 0.28664 0.29315 0.29722 0.30629 0.31729 Eigenvalues --- 0.32765 0.33216 0.34124 0.34844 0.34957 Eigenvalues --- 0.35018 0.35041 0.35293 0.35400 0.35908 Eigenvalues --- 0.35933 0.35962 0.35989 0.36008 0.36048 Eigenvalues --- 0.36141 0.36164 0.36398 0.36504 0.36573 Eigenvalues --- 0.37421 0.41609 0.42303 0.42941 0.43399 Eigenvalues --- 0.43472 0.45221 0.45703 0.46256 0.46631 Eigenvalues --- 0.47152 0.47352 0.48049 0.48143 0.48354 Eigenvalues --- 0.48685 0.49378 0.49653 0.51198 0.52332 Eigenvalues --- 0.53633 0.53758 0.56099 0.57614 0.61289 Eigenvalues --- 0.65344 0.66814 1.29088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-6.96065110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28089 0.71911 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 0.00000 -0.00000 3.29567 R2 3.23323 0.00000 -0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53145 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 -0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 0.00000 2.59938 R12 2.49520 -0.00000 -0.00000 0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 -0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 -0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 0.00000 -0.00000 2.88447 R19 2.88377 0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 0.00000 -0.00000 2.63081 R26 2.05402 0.00000 -0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 0.00000 -0.00000 2.05738 R28 2.05693 0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 -0.00000 0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 -0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 -0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 -0.00000 0.00000 2.03549 R39 2.03383 -0.00000 -0.00000 0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 0.00000 2.03524 R43 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 -0.00000 0.00000 2.61172 R46 2.04031 0.00000 -0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 -0.00000 0.00000 0.00000 2.64338 R48 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 -0.00000 0.00000 -0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 -0.00000 0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 -0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 -0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 -0.00000 0.00000 1.91243 A5 2.26886 -0.00000 -0.00000 0.00000 0.00000 2.26886 A6 1.95420 0.00000 0.00000 -0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 -0.00000 0.00000 1.79000 A8 1.79131 -0.00000 -0.00000 0.00000 -0.00000 1.79131 A9 1.87188 0.00000 -0.00000 0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 -0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 -0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 -0.00000 0.00000 0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 -0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 -0.00000 0.00000 -0.00000 1.91428 A20 1.88460 0.00000 -0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 0.00000 -0.00000 0.00000 -0.00000 1.92884 A22 1.90213 -0.00000 -0.00000 0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 -0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 0.00000 0.00000 0.00000 0.00000 1.88989 A25 1.95397 -0.00000 -0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 -0.00000 -0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 0.00000 -0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 -0.00000 -0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 -0.00000 -0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 -0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 -0.00000 0.00000 -0.00000 1.98668 A37 2.11773 0.00000 -0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 0.00000 2.07522 A40 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 A41 2.15992 0.00000 0.00000 -0.00000 0.00000 2.15992 A42 2.12916 0.00000 -0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 -0.00000 -0.00000 0.00000 -0.00000 2.09523 A45 1.99985 -0.00000 -0.00000 0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 -0.00000 0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 -0.00000 -0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 0.00000 -0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 0.00000 0.00000 -0.00000 0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 -0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 -0.00000 -0.00000 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-3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 -0.00000 0.00000 -0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 -0.00000 0.00000 0.00000 -3.13990 D119 3.13827 0.00000 0.00000 -0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 -0.00000 0.00000 3.14078 D123 -3.14156 0.00000 -0.00000 0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 -0.00000 0.00000 -0.00157 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 0.000024 0.000004 NO Predicted change in Energy=-2.117624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573171 2.602396 2 9 0 -3.555966 -0.942254 1.735047 3 9 0 -6.925341 -0.954857 -1.503801 4 8 0 -0.782270 0.312672 -1.216038 5 7 0 -2.180274 1.986195 0.808034 6 7 0 1.562383 -1.045278 0.237846 7 7 0 -1.971433 2.726865 -0.301245 8 7 0 -3.793166 3.458435 0.801916 9 7 0 8.655569 0.780430 -1.744299 10 6 0 -1.502347 -0.185905 -0.116569 11 6 0 -0.864623 -1.548212 0.272396 12 6 0 -1.373797 0.812792 1.053170 13 6 0 -2.968283 -0.396086 -0.486350 14 6 0 -0.773473 -2.475661 -0.936030 15 6 0 0.490710 -1.367168 0.889015 16 6 0 -3.929218 -0.766695 0.446883 17 6 0 -3.407848 -0.222486 -1.795840 18 6 0 2.654874 -0.936545 1.066534 19 6 0 -5.260994 -0.960855 0.140628 20 6 0 -4.735425 -0.407301 -2.156521 21 6 0 -3.275408 2.425748 1.441456 22 6 0 2.395061 -1.185980 2.386779 23 6 0 -5.638977 -0.773571 -1.176843 24 6 0 3.951076 -0.572953 0.484815 25 6 0 -2.963671 3.596881 -0.256590 26 6 0 5.120258 -0.544715 1.252203 27 6 0 4.025829 -0.245060 -0.872683 28 6 0 6.330433 -0.196295 0.684965 29 6 0 5.231495 0.104060 -1.451116 30 6 0 6.392594 0.130819 -0.673647 31 6 0 7.641060 0.489397 -1.264459 32 1 0 -1.520558 -1.988213 1.024427 33 1 0 -0.330047 1.111108 1.134368 34 1 0 -1.696950 0.379141 1.994459 35 1 0 -0.096417 -2.052520 -1.673585 36 1 0 -1.753605 -2.609450 -1.390725 37 1 0 -0.395708 -3.450315 -0.632498 38 1 0 -1.018348 1.250851 -1.305929 39 1 0 -2.679191 0.058488 -2.541334 40 1 0 -5.972367 -1.243638 0.900847 41 1 0 -5.069646 -0.271761 -3.174081 42 1 0 -3.644163 1.973915 2.347043 43 1 0 3.069485 -1.163970 3.225229 44 1 0 -3.084411 4.355384 -1.011592 45 1 0 5.089836 -0.802571 2.301302 46 1 0 3.122168 -0.267570 -1.463115 47 1 0 7.229059 -0.178249 1.284219 48 1 0 5.281129 0.356939 -2.500308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430260 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523469 4.239944 6.279073 0.000000 5 N 4.942819 3.365665 6.042353 2.975224 0.000000 6 N 2.557727 5.333828 8.665043 3.074931 4.849992 7 N 5.855502 4.485495 6.288276 2.842408 1.350076 8 N 7.009357 4.504782 5.882516 4.799318 2.183792 9 N 9.330047 12.813863 15.679088 9.464178 11.197489 10 C 3.789015 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122477 6.343441 2.384346 3.809184 12 C 3.545652 2.882188 6.362573 2.397776 1.444774 13 C 4.969490 2.361838 4.123801 2.411107 2.823412 14 C 3.953875 4.150693 6.362444 2.802370 4.992896 15 C 1.743993 4.155949 7.803421 2.978857 4.287862 16 C 5.207843 1.352592 3.580129 3.719357 3.281408 17 C 6.196310 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246717 9.919046 4.310990 5.655784 19 C 6.517456 2.334446 2.339707 4.849885 4.315249 20 C 7.349439 4.101414 2.349807 4.126779 4.587614 21 C 5.786429 3.392395 5.781439 4.212256 1.339309 22 C 1.710950 5.991568 10.102471 5.032065 5.786953 23 C 7.459579 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619393 11.063313 5.107034 6.651854 25 C 6.974165 4.992112 6.161874 4.057719 2.083613 26 C 4.695260 8.698738 12.363666 6.455010 7.739545 27 C 4.961882 8.047978 10.992281 4.852502 6.805808 28 C 6.066075 9.969955 13.456658 7.379932 8.786953 29 C 6.276551 9.405631 12.202981 6.021973 7.973739 30 C 6.749781 10.292091 13.387876 7.197633 8.895609 31 C 8.172932 11.679900 14.639781 8.425323 10.148607 32 H 2.789928 2.396225 6.055694 3.295273 4.034597 33 H 3.242040 3.870874 7.397705 2.523175 2.072586 34 H 3.183088 2.295500 6.430664 3.338914 2.055196 35 H 4.383786 4.981962 6.918663 2.504770 5.178041 36 H 4.821769 3.974733 5.431143 3.084283 5.112392 37 H 3.909441 4.677913 7.044330 3.827534 5.900462 38 H 5.133293 4.527334 6.308476 0.971594 2.521833 39 H 6.389700 4.478577 4.486996 2.327945 3.896567 40 H 6.934938 2.574047 2.602669 5.817251 4.982009 41 H 8.297135 5.180765 2.588447 4.749430 5.413324 42 H 5.647112 2.981000 5.845754 4.862685 2.124069 43 H 2.443400 6.794586 11.059114 6.061463 6.582275 44 H 7.928048 5.985930 6.572189 4.656734 3.121146 45 H 4.425356 8.665452 12.604225 6.935205 7.928529 46 H 4.888330 7.435114 10.071070 3.955043 6.193017 47 H 6.764524 10.821447 14.447256 8.406764 9.666805 48 H 7.096621 9.885363 12.317132 6.198074 8.322989 6 7 8 9 10 6 N 0.000000 7 N 5.196878 0.000000 8 N 7.020221 2.251859 0.000000 9 N 7.587845 10.899734 12.985604 0.000000 10 C 3.202608 2.956075 4.401441 10.332791 0.000000 11 C 2.478809 4.453132 5.824369 10.006182 1.553662 12 C 3.569080 2.419770 3.593870 10.412255 1.543442 13 C 4.633881 3.283413 4.146974 11.750769 1.526396 14 C 2.979967 5.376275 6.881315 10.008109 2.538849 15 C 1.294650 4.923411 6.453342 8.843723 2.525640 16 C 5.502634 4.074013 4.242202 12.867468 2.558222 17 C 5.432868 3.604965 4.521724 12.105144 2.540123 18 C 1.375530 6.057567 7.807886 6.845226 4.386990 19 C 6.824592 4.961426 4.703397 14.151175 3.846314 20 C 6.767747 4.572166 4.958237 13.449883 3.829258 21 C 6.074613 2.197278 1.320427 12.458102 3.520216 22 C 2.308910 6.449969 7.897881 7.754130 4.738849 23 C 7.344029 5.144959 5.023184 14.389961 4.310597 24 C 2.447435 6.825160 8.736471 5.378926 5.500117 25 C 6.502252 1.320401 1.351911 12.047922 4.057653 26 C 3.733358 7.962947 9.781467 4.820109 6.772088 27 C 2.818189 6.717592 8.812312 4.821393 5.579959 28 C 4.863639 8.856549 10.763734 3.501653 7.873691 29 C 4.199518 7.751354 9.887998 3.502529 6.870933 30 C 5.054202 8.765562 10.816654 2.586377 7.920905 31 C 6.446895 9.916354 11.992773 1.159385 9.239890 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005835 2.714002 4.196863 9.441259 2.149738 34 H 3.967104 3.295058 3.911308 11.014263 2.193988 35 H 2.723917 5.314276 7.082703 9.199340 2.808058 36 H 4.011815 5.450751 6.766588 10.952954 2.749577 37 H 3.221152 6.383588 7.831416 10.052905 3.485283 38 H 3.783599 2.023951 4.125052 9.695263 1.926941 39 H 5.189710 3.555159 4.896723 11.385659 2.706321 40 H 7.566464 5.763454 5.183454 15.002339 4.704787 41 H 7.498225 5.181107 5.599314 13.839542 4.699082 42 H 6.377488 3.221550 2.147886 13.017176 3.914279 43 H 3.348119 7.279113 8.621778 7.725363 5.746814 44 H 7.233321 2.096517 2.143750 12.294075 4.891554 45 H 4.093859 8.312142 9.965543 5.620251 7.048635 46 H 2.435370 6.021740 8.175287 5.638785 4.817260 47 H 5.827337 9.777650 11.616692 3.482228 8.843060 48 H 4.826259 7.940535 10.142327 3.483926 7.210579 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846003 4.482389 17 C 3.535978 3.650483 1.392163 3.571555 4.870061 18 C 3.659461 4.392100 5.858622 4.258251 2.213720 19 C 4.437390 4.369081 2.443070 4.857127 5.814402 20 C 4.710034 4.805340 2.431540 4.633009 6.124469 21 C 4.792801 2.523592 3.431255 5.994658 5.373551 22 C 3.902226 4.469663 6.135493 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160256 6.495629 24 C 4.918049 5.531508 6.989419 5.287765 3.573274 25 C 5.581919 3.463282 3.999575 6.491100 6.155237 26 C 6.147018 6.637408 8.274609 6.576699 4.716042 27 C 5.189021 5.829573 7.006402 5.292721 4.106066 28 C 7.332580 7.778752 9.374328 7.634698 5.959442 29 C 6.546996 7.099552 8.271475 6.555907 5.487784 30 C 7.508751 7.985224 9.377565 7.629881 6.286343 31 C 8.880339 9.313626 10.674629 8.927698 7.694920 32 H 1.090598 2.804995 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165103 2.622154 34 H 2.715320 1.085590 2.893386 4.194099 3.009561 35 H 2.152047 4.156550 3.521493 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752823 3.734844 39 H 3.713653 3.897882 2.124422 3.553966 4.883447 40 H 5.155266 5.039738 3.415726 5.649823 6.464268 41 H 5.584778 5.718847 3.413953 5.321950 6.973251 42 H 4.943216 2.859524 3.755241 6.230422 5.512337 43 H 4.933971 5.326179 7.128823 5.814201 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010093 45 H 6.334669 6.778332 8.536365 6.903473 4.844098 46 H 4.532830 5.264273 6.169618 4.508825 3.696783 47 H 8.270929 8.662833 10.352206 8.616735 6.853836 48 H 7.006266 7.557979 8.525015 6.865041 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742378 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407100 4.184586 6.827432 4.135672 4.806584 22 C 6.628386 7.217782 1.368491 7.981921 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882766 7.712196 1.466539 9.226656 9.080716 25 C 4.524152 4.141757 7.339664 5.119418 4.773084 26 C 9.087950 9.062173 2.503222 10.448884 10.429419 27 C 8.080602 7.490813 2.473506 9.369325 8.856305 28 C 10.278253 10.049338 3.768726 11.629361 11.426801 29 C 9.395705 8.652382 3.749720 10.665835 10.004928 30 C 10.421176 9.870805 4.258878 11.732899 11.239274 31 C 11.763409 11.084561 5.685850 13.059116 12.440949 32 H 2.761758 3.825384 4.306044 3.978370 4.790937 33 H 4.117379 4.453925 3.620392 5.440109 5.704636 34 H 2.948042 4.201844 4.640092 4.234937 5.203984 35 H 4.565095 3.785439 4.040205 5.581753 4.945743 36 H 3.392026 2.932275 5.317088 4.167096 3.785123 37 H 4.566461 4.565658 4.302534 5.519615 5.515045 38 H 3.951709 2.849640 4.889360 4.998422 4.158081 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347060 4.695051 7.056086 4.011894 5.209907 43 H 7.540483 8.249447 2.209884 8.885545 9.510647 44 H 5.392267 4.655808 8.078522 5.858970 5.169128 45 H 9.207796 9.451651 2.733430 10.575125 10.796489 46 H 7.322517 6.538642 2.658010 8.563296 7.889366 47 H 11.205112 11.073956 4.641720 12.566690 12.451507 48 H 9.735450 8.736723 4.614400 10.947488 10.051548 21 22 23 24 25 21 C 0.000000 22 C 6.789141 0.000000 23 C 4.762099 8.798594 0.000000 24 C 7.882223 2.532677 9.735013 0.000000 25 C 2.086167 7.653703 5.206244 8.108695 0.000000 26 C 8.907675 3.020792 11.032397 1.398810 9.207561 27 C 8.111505 3.764151 9.684024 1.398536 7.999575 28 C 9.985969 4.400318 12.127092 2.417286 10.082414 29 C 9.280335 4.943582 10.909291 2.417778 8.988184 30 C 10.159263 5.203886 12.076002 2.792551 9.986351 31 C 11.412305 6.607491 13.340245 4.219541 11.096512 32 H 4.768277 4.222755 4.825176 5.677405 5.909049 33 H 3.240020 3.777745 6.089208 4.646073 3.879408 34 H 2.643093 4.398645 5.188977 5.923319 4.126216 35 H 6.313822 4.841995 5.709855 4.819752 6.491899 36 H 5.974140 5.788544 4.302594 6.341006 6.424101 37 H 6.864551 4.693787 5.912119 5.331240 7.509908 38 H 3.744706 5.587987 5.046302 5.588219 3.223236 39 H 4.671403 7.182133 3.363702 7.315513 4.221517 40 H 4.585874 8.498540 2.156133 9.954779 5.815715 41 H 5.639062 9.353118 2.136565 9.739182 5.283302 42 H 1.077135 6.816065 4.893438 8.224481 3.142609 43 H 7.505038 1.076258 9.765653 2.938771 8.437283 44 H 3.126886 8.501779 5.732302 8.719278 1.077002 45 H 9.007702 2.723256 11.278554 2.156183 9.526645 46 H 7.524591 4.024158 8.780413 2.138874 7.309386 47 H 10.823555 5.059515 13.114785 3.397059 10.978044 48 H 9.645300 5.881634 11.057954 3.397750 9.138284 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799707 6.115556 8.060042 7.489736 8.366106 33 H 5.697496 4.984085 6.802445 6.215274 7.030205 34 H 6.919450 6.431200 8.153820 7.742804 8.521806 35 H 6.168258 4.571790 7.093146 5.752128 6.919111 36 H 7.648411 6.265825 8.688123 7.493891 8.624606 37 H 6.513101 5.466382 7.587181 6.705902 7.675106 38 H 6.888438 5.279126 7.749998 6.355844 7.521722 39 H 8.694031 6.916200 9.573256 7.985587 9.262330 40 H 11.120175 10.203259 12.349187 11.527123 12.540352 41 H 11.113084 9.382154 12.035769 10.450998 11.738704 42 H 9.184620 8.609254 10.342382 9.833599 10.642276 43 H 2.912384 4.307189 4.245364 5.305694 5.284010 44 H 9.821015 8.469881 10.594120 9.349932 10.381463 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140646 3.862302 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347422 3.321927 0.000000 34 H 9.890962 2.564458 1.773120 0.000000 35 H 8.154586 3.051489 4.236476 4.682865 0.000000 36 H 9.893358 2.504637 4.716479 4.516012 1.771004 37 H 8.972755 2.479603 4.892106 4.822744 1.768409 38 H 8.692921 4.021730 2.539357 3.480365 3.449259 39 H 10.407865 4.271541 4.487457 4.651992 3.446747 40 H 13.893069 4.515337 6.118426 4.701977 6.465971 41 H 12.875871 5.759314 6.552775 6.205848 5.491411 42 H 11.941649 4.685880 3.632957 2.541507 6.705530 43 H 6.617418 5.156686 4.593963 5.158962 5.900071 44 H 11.403750 6.843408 4.766234 5.174157 7.101237 45 H 4.570839 6.836189 5.865070 6.895728 6.652768 46 H 4.586158 5.541064 4.534916 5.966318 3.686411 47 H 2.666694 8.938639 7.669745 8.971553 8.119365 48 H 2.667234 8.011645 6.727923 8.300423 5.950375 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930613 4.789797 0.000000 39 H 3.049345 4.601049 2.388798 0.000000 40 H 4.991463 6.190291 5.969476 4.938538 0.000000 41 H 4.431848 6.197463 4.713954 2.494737 4.285381 42 H 6.209055 6.989449 4.556526 5.338188 4.226662 43 H 6.830713 5.667185 6.563012 8.233767 9.336176 44 H 7.100965 8.264488 3.740772 4.579042 6.583826 45 H 7.983017 6.760837 7.385023 9.195125 11.159219 46 H 5.409511 4.816143 4.412956 5.909706 9.447306 47 H 9.682681 8.515708 8.761901 10.623762 13.249894 48 H 7.714799 7.085928 6.473719 7.966019 11.864691 41 42 43 44 45 41 H 0.000000 42 H 6.128448 0.000000 43 H 10.391952 7.462614 0.000000 44 H 5.479780 4.155134 9.288937 0.000000 45 H 11.553210 9.164808 2.250794 10.217538 0.000000 46 H 8.368586 8.082375 4.773561 7.752238 4.281213 47 H 13.082176 11.135006 4.694808 11.497488 2.449593 48 H 10.391717 10.284564 6.323473 9.390746 4.943330 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1213199358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814973548 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3324 2786. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000645 -0.000003351 -0.000002097 2 9 0.000000365 -0.000003606 -0.000000996 3 9 0.000000185 -0.000000255 -0.000000796 4 8 -0.000000239 0.000001444 0.000000629 5 7 -0.000000594 -0.000001809 0.000002979 6 7 0.000000317 0.000000174 -0.000001385 7 7 -0.000001086 -0.000000405 0.000004051 8 7 -0.000001314 -0.000002402 0.000005053 9 7 -0.000000365 0.000005348 0.000000725 10 6 0.000000008 -0.000000337 -0.000000037 11 6 0.000000499 -0.000000667 -0.000001940 12 6 -0.000000279 -0.000001861 0.000001350 13 6 0.000000033 -0.000000342 -0.000000254 14 6 0.000000744 0.000001028 -0.000003248 15 6 0.000000460 -0.000001089 -0.000001800 16 6 0.000000302 -0.000001937 -0.000000699 17 6 -0.000000032 0.000001334 0.000000068 18 6 0.000000353 -0.000000566 -0.000001279 19 6 0.000000322 -0.000001972 -0.000000869 20 6 0.000000001 0.000001401 -0.000000170 21 6 -0.000000641 -0.000003158 0.000003703 22 6 0.000000509 -0.000002533 -0.000001654 23 6 0.000000144 -0.000000269 -0.000000625 24 6 0.000000174 0.000000654 -0.000000891 25 6 -0.000001104 -0.000000549 0.000005401 26 6 0.000000262 -0.000000007 -0.000000912 27 6 0.000000026 0.000002577 -0.000000458 28 6 0.000000089 0.000001203 -0.000000573 29 6 -0.000000092 0.000003775 0.000000030 30 6 -0.000000087 0.000003090 -0.000000039 31 6 -0.000000409 0.000004291 0.000000443 32 1 0.000000706 -0.000001937 -0.000002546 33 1 -0.000000362 -0.000001695 0.000001701 34 1 -0.000000036 -0.000003346 0.000000752 35 1 0.000000569 0.000002292 -0.000002709 36 1 0.000000769 0.000001336 -0.000003383 37 1 0.000001095 0.000000741 -0.000004631 38 1 -0.000000515 0.000001451 0.000001929 39 1 -0.000000204 0.000002616 0.000000377 40 1 0.000000426 -0.000003268 -0.000001245 41 1 -0.000000127 0.000002693 0.000000047 42 1 -0.000000588 -0.000004498 0.000003122 43 1 0.000000545 -0.000003445 -0.000001650 44 1 -0.000001571 0.000000366 0.000006356 45 1 0.000000360 -0.000001485 -0.000001249 46 1 -0.000000033 0.000003080 -0.000000406 47 1 0.000000075 0.000000650 -0.000000524 48 1 -0.000000302 0.000005246 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006356 RMS 0.000001917 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 0.000000020 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 36 DE= 2.46D-11 DEPred=-2.12D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00132 0.00229 0.00313 0.00337 0.00633 Eigenvalues --- 0.00743 0.00982 0.01348 0.01390 0.01596 Eigenvalues --- 0.01782 0.01872 0.01927 0.02108 0.02119 Eigenvalues --- 0.02180 0.02186 0.02196 0.02224 0.02231 Eigenvalues --- 0.02236 0.02244 0.02256 0.02266 0.02286 Eigenvalues --- 0.02308 0.02316 0.02320 0.02333 0.02432 Eigenvalues --- 0.02506 0.02540 0.03130 0.03181 0.03974 Eigenvalues --- 0.04733 0.04924 0.05201 0.05578 0.05665 Eigenvalues --- 0.05695 0.05751 0.05994 0.06379 0.06601 Eigenvalues --- 0.07792 0.08259 0.08679 0.09384 0.12645 Eigenvalues --- 0.14579 0.15367 0.15621 0.15982 0.15992 Eigenvalues --- 0.16000 0.16002 0.16003 0.16010 0.16020 Eigenvalues --- 0.16031 0.16051 0.16083 0.16621 0.17177 Eigenvalues --- 0.18387 0.19349 0.20438 0.21981 0.22173 Eigenvalues --- 0.22744 0.23000 0.23231 0.23987 0.24070 Eigenvalues --- 0.24396 0.24679 0.24767 0.24980 0.25096 Eigenvalues --- 0.25161 0.25645 0.25928 0.27038 0.27698 Eigenvalues --- 0.28704 0.29260 0.29723 0.30710 0.31837 Eigenvalues --- 0.32769 0.33284 0.34142 0.34799 0.34958 Eigenvalues --- 0.35012 0.35031 0.35296 0.35395 0.35910 Eigenvalues --- 0.35933 0.35964 0.35999 0.36007 0.36052 Eigenvalues --- 0.36147 0.36174 0.36395 0.36514 0.36563 Eigenvalues --- 0.37565 0.41610 0.42310 0.42949 0.43435 Eigenvalues --- 0.43612 0.45200 0.45669 0.46281 0.46640 Eigenvalues --- 0.47140 0.47342 0.48018 0.48139 0.48319 Eigenvalues --- 0.48636 0.49427 0.49749 0.51233 0.52333 Eigenvalues --- 0.53630 0.53758 0.56131 0.57591 0.61316 Eigenvalues --- 0.65333 0.66650 1.29080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.11482554D-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= 1.32495972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92979 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88989 0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 -0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 -0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 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2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A65 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A66 2.00433 0.00000 0.00000 0.00000 0.00000 2.00433 A67 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A68 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10048 A77 2.09199 0.00000 0.00000 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1.26329 D48 -3.03770 0.00000 0.00000 0.00000 0.00000 -3.03770 D49 0.10450 0.00000 0.00000 0.00000 0.00000 0.10451 D50 1.18644 0.00000 0.00000 0.00000 0.00000 1.18644 D51 -1.95454 0.00000 0.00000 0.00000 0.00000 -1.95454 D52 -0.93475 0.00000 0.00000 0.00000 0.00000 -0.93475 D53 2.20746 0.00000 0.00000 0.00000 0.00000 2.20746 D54 1.12727 0.00000 0.00000 0.00000 0.00000 1.12727 D55 -0.97174 0.00000 0.00000 0.00000 0.00000 -0.97174 D56 -3.06665 0.00000 0.00000 0.00000 0.00000 -3.06664 D57 -1.03969 -0.00000 0.00000 0.00000 0.00000 -1.03969 D58 -3.13870 -0.00000 0.00000 0.00000 0.00000 -3.13870 D59 1.04958 -0.00000 0.00000 0.00000 0.00000 1.04958 D60 -3.11192 0.00000 0.00000 0.00000 0.00000 -3.11192 D61 1.07225 0.00000 0.00000 0.00000 0.00000 1.07225 D62 -1.02265 0.00000 0.00000 0.00000 0.00000 -1.02265 D63 1.84810 0.00000 0.00000 0.00000 0.00000 1.84811 D64 -1.28613 0.00000 0.00000 0.00000 0.00000 -1.28613 D65 -2.27359 0.00000 0.00000 0.00000 0.00000 -2.27359 D66 0.87536 0.00000 0.00000 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D85 0.00377 -0.00000 0.00000 -0.00000 -0.00000 0.00376 D86 -3.13806 -0.00000 0.00000 0.00000 0.00000 -3.13806 D87 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D88 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D89 -3.05523 -0.00000 0.00000 0.00000 0.00000 -3.05523 D90 0.08622 0.00000 0.00000 0.00000 0.00000 0.08622 D91 0.08978 -0.00000 0.00000 0.00000 0.00000 0.08978 D92 -3.05196 0.00000 0.00000 0.00000 0.00000 -3.05196 D93 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D95 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D98 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D99 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D102 0.00940 0.00000 0.00000 0.00000 0.00000 0.00940 D103 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 -0.00000 -0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D108 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13306 0.00000 0.00000 0.00000 0.00000 3.13306 D112 -0.00510 0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.198619D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573176 2.602395 2 9 0 -3.555965 -0.942250 1.735049 3 9 0 -6.925343 -0.954854 -1.503796 4 8 0 -0.782271 0.312668 -1.216040 5 7 0 -2.180270 1.986195 0.808031 6 7 0 1.562382 -1.045280 0.237846 7 7 0 -1.971431 2.726864 -0.301249 8 7 0 -3.793162 3.458435 0.801914 9 7 0 8.655566 0.780439 -1.744294 10 6 0 -1.502347 -0.185907 -0.116570 11 6 0 -0.864624 -1.548214 0.272395 12 6 0 -1.373794 0.812792 1.053168 13 6 0 -2.968284 -0.396087 -0.486350 14 6 0 -0.773474 -2.475663 -0.936030 15 6 0 0.490709 -1.367171 0.889014 16 6 0 -3.929218 -0.766692 0.446885 17 6 0 -3.407849 -0.222489 -1.795840 18 6 0 2.654873 -0.936548 1.066534 19 6 0 -5.260995 -0.960851 0.140631 20 6 0 -4.735427 -0.407303 -2.156519 21 6 0 -3.275404 2.425749 1.441454 22 6 0 2.395061 -1.185985 2.386779 23 6 0 -5.638979 -0.773569 -1.176840 24 6 0 3.951075 -0.572954 0.484815 25 6 0 -2.963667 3.596882 -0.256592 26 6 0 5.120257 -0.544717 1.252203 27 6 0 4.025828 -0.245057 -0.872682 28 6 0 6.330432 -0.196294 0.684966 29 6 0 5.231494 0.104065 -1.451114 30 6 0 6.392592 0.130824 -0.673645 31 6 0 7.641057 0.489405 -1.264456 32 1 0 -1.520560 -1.988215 1.024426 33 1 0 -0.330044 1.111106 1.134364 34 1 0 -1.696946 0.379142 1.994457 35 1 0 -0.096417 -2.052523 -1.673586 36 1 0 -1.753606 -2.609452 -1.390727 37 1 0 -0.395710 -3.450317 -0.632498 38 1 0 -1.018347 1.250848 -1.305932 39 1 0 -2.679192 0.058483 -2.541334 40 1 0 -5.972367 -1.243632 0.900852 41 1 0 -5.069648 -0.271764 -3.174079 42 1 0 -3.644157 1.973918 2.347042 43 1 0 3.069484 -1.163977 3.225229 44 1 0 -3.084407 4.355383 -1.011595 45 1 0 5.089836 -0.802576 2.301301 46 1 0 3.122166 -0.267566 -1.463114 47 1 0 7.229058 -0.178249 1.284220 48 1 0 5.281127 0.356948 -2.500305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430259 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523471 4.239944 6.279072 0.000000 5 N 4.942821 3.365663 6.042353 2.975224 0.000000 6 N 2.557727 5.333827 8.665043 3.074932 4.849989 7 N 5.855504 4.485493 6.288276 2.842408 1.350076 8 N 7.009359 4.504779 5.882515 4.799318 2.183792 9 N 9.330046 12.813859 15.679088 9.464176 11.197480 10 C 3.789016 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122478 6.343441 2.384346 3.809184 12 C 3.545654 2.882188 6.362573 2.397776 1.444774 13 C 4.969490 2.361838 4.123801 2.411107 2.823412 14 C 3.953875 4.150696 6.362445 2.802369 4.992895 15 C 1.743993 4.155948 7.803421 2.978858 4.287861 16 C 5.207843 1.352592 3.580129 3.719357 3.281407 17 C 6.196310 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246716 9.919046 4.310991 5.655781 19 C 6.517455 2.334446 2.339708 4.849885 4.315249 20 C 7.349439 4.101414 2.349807 4.126779 4.587615 21 C 5.786430 3.392393 5.781438 4.212256 1.339309 22 C 1.710950 5.991566 10.102471 5.032067 5.786953 23 C 7.459578 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619391 11.063313 5.107034 6.651850 25 C 6.974167 4.992110 6.161874 4.057719 2.083613 26 C 4.695260 8.698736 12.363665 6.455011 7.739542 27 C 4.961882 8.047976 10.992281 4.852501 6.805801 28 C 6.066075 9.969953 13.456658 7.379932 8.786948 29 C 6.276551 9.405628 12.202981 6.021971 7.973731 30 C 6.749781 10.292088 13.387876 7.197632 8.895602 31 C 8.172932 11.679896 14.639781 8.425321 10.148599 32 H 2.789928 2.396227 6.055693 3.295273 4.034598 33 H 3.242044 3.870873 7.397705 2.523175 2.072585 34 H 3.183088 2.295500 6.430665 3.338914 2.055196 35 H 4.383785 4.981964 6.918665 2.504770 5.178041 36 H 4.821768 3.974737 5.431145 3.084282 5.112392 37 H 3.909440 4.677916 7.044331 3.827533 5.900462 38 H 5.133296 4.527333 6.308476 0.971594 2.521833 39 H 6.389700 4.478577 4.486996 2.327944 3.896568 40 H 6.934937 2.574047 2.602669 5.817251 4.982008 41 H 8.297134 5.180765 2.588447 4.749430 5.413325 42 H 5.647113 2.980997 5.845753 4.862684 2.124069 43 H 2.443400 6.794585 11.059113 6.061466 6.582276 44 H 7.928051 5.985928 6.572189 4.656734 3.121146 45 H 4.425356 8.665450 12.604224 6.935207 7.928527 46 H 4.888330 7.435111 10.071070 3.955040 6.193010 47 H 6.764524 10.821444 14.447256 8.406764 9.666800 48 H 7.096621 9.885360 12.317133 6.198072 8.322980 6 7 8 9 10 6 N 0.000000 7 N 5.196876 0.000000 8 N 7.020219 2.251859 0.000000 9 N 7.587845 10.899725 12.985594 0.000000 10 C 3.202607 2.956075 4.401440 10.332788 0.000000 11 C 2.478809 4.453131 5.824368 10.006182 1.553662 12 C 3.569077 2.419770 3.593870 10.412248 1.543442 13 C 4.633880 3.283412 4.146973 11.750767 1.526396 14 C 2.979967 5.376275 6.881314 10.008111 2.538849 15 C 1.294650 4.923411 6.453341 8.843723 2.525640 16 C 5.502634 4.074011 4.242200 12.867466 2.558222 17 C 5.432868 3.604966 4.521724 12.105144 2.540123 18 C 1.375530 6.057565 7.807884 6.845226 4.386989 19 C 6.824592 4.961424 4.703395 14.151174 3.846314 20 C 6.767747 4.572166 4.958237 13.449883 3.829258 21 C 6.074610 2.197277 1.320427 12.458093 3.520215 22 C 2.308910 6.449971 7.897881 7.754129 4.738849 23 C 7.344029 5.144958 5.023183 14.389961 4.310597 24 C 2.447435 6.825157 8.736466 5.378926 5.500116 25 C 6.502249 1.320401 1.351911 12.047912 4.057653 26 C 3.733358 7.962945 9.781463 4.820109 6.772087 27 C 2.818190 6.717585 8.812305 4.821393 5.579956 28 C 4.863639 8.856545 10.763729 3.501652 7.873689 29 C 4.199519 7.751347 9.887989 3.502529 6.870931 30 C 5.054202 8.765556 10.816647 2.586377 7.920903 31 C 6.446895 9.916346 11.992764 1.159385 9.239888 32 H 3.318489 4.918604 5.905949 10.903431 2.133194 33 H 3.005831 2.714002 4.196863 9.441250 2.149738 34 H 3.967100 3.295058 3.911308 11.014256 2.193989 35 H 2.723917 5.314275 7.082702 9.199342 2.808058 36 H 4.011815 5.450749 6.766588 10.952956 2.749577 37 H 3.221154 6.383587 7.831416 10.052910 3.485283 38 H 3.783598 2.023951 4.125052 9.695259 1.926941 39 H 5.189710 3.555160 4.896724 11.385659 2.706321 40 H 7.566464 5.763452 5.183451 15.002337 4.704787 41 H 7.498226 5.181108 5.599315 13.839543 4.699082 42 H 6.377485 3.221550 2.147886 13.017167 3.914279 43 H 3.348119 7.279114 8.621778 7.725362 5.746815 44 H 7.233320 2.096517 2.143750 12.294065 4.891554 45 H 4.093859 8.312141 9.965542 5.620250 7.048635 46 H 2.435370 6.021733 8.175279 5.638785 4.817257 47 H 5.827337 9.777647 11.616687 3.482228 8.843059 48 H 4.826259 7.940526 10.142317 3.483926 7.210576 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873248 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846005 4.482389 17 C 3.535977 3.650484 1.392163 3.571554 4.870061 18 C 3.659461 4.392098 5.858621 4.258252 2.213720 19 C 4.437391 4.369081 2.443070 4.857129 5.814402 20 C 4.710034 4.805341 2.431540 4.633009 6.124469 21 C 4.792801 2.523592 3.431254 5.994658 5.373550 22 C 3.902227 4.469663 6.135493 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160257 6.495629 24 C 4.918049 5.531504 6.989418 5.287766 3.573274 25 C 5.581919 3.463282 3.999576 6.491100 6.155237 26 C 6.147018 6.637405 8.274609 6.576700 4.716042 27 C 5.189021 5.829567 7.006401 5.292723 4.106066 28 C 7.332580 7.778747 9.374327 7.634699 5.959442 29 C 6.546996 7.099545 8.271473 6.555909 5.487784 30 C 7.508751 7.985218 9.377564 7.629883 6.286343 31 C 8.880339 9.313619 10.674627 8.927700 7.694920 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165102 2.622154 34 H 2.715320 1.085590 2.893386 4.194099 3.009560 35 H 2.152047 4.156549 3.521495 1.086941 2.716863 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752822 3.734845 39 H 3.713651 3.897883 2.124422 3.553964 4.883447 40 H 5.155267 5.039738 3.415726 5.649826 6.464268 41 H 5.584777 5.718848 3.413953 5.321949 6.973250 42 H 4.943216 2.859524 3.755241 6.230422 5.512335 43 H 4.933971 5.326179 7.128823 5.814200 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010093 45 H 6.334669 6.778330 8.536365 6.903473 4.844098 46 H 4.532830 5.264266 6.169616 4.508827 3.696783 47 H 8.270929 8.662828 10.352205 8.616736 6.853836 48 H 7.006266 7.557972 8.525014 6.865044 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615366 6.742378 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407099 4.184587 6.827429 4.135671 4.806585 22 C 6.628385 7.217782 1.368491 7.981920 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882765 7.712196 1.466539 9.226655 9.080716 25 C 4.524152 4.141759 7.339662 5.119417 4.773086 26 C 9.087949 9.062174 2.503222 10.448883 10.429419 27 C 8.080601 7.490813 2.473507 9.369324 8.856305 28 C 10.278251 10.049338 3.768726 11.629360 11.426801 29 C 9.395704 8.652382 3.749720 10.665834 10.004929 30 C 10.421174 9.870805 4.258878 11.732898 11.239275 31 C 11.763407 11.084561 5.685850 13.059114 12.440949 32 H 2.761758 3.825382 4.306044 3.978370 4.790936 33 H 4.117379 4.453925 3.620389 5.440109 5.704636 34 H 2.948042 4.201844 4.640088 4.234937 5.203985 35 H 4.565097 3.785439 4.040205 5.581755 4.945744 36 H 3.392029 2.932274 5.317089 4.167099 3.785122 37 H 4.566463 4.565657 4.302535 5.519616 5.515045 38 H 3.951709 2.849640 4.889360 4.998422 4.158082 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634294 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347058 4.695051 7.056082 4.011892 5.209908 43 H 7.540482 8.249447 2.209884 8.885544 9.510647 44 H 5.392266 4.655810 8.078520 5.858969 5.169129 45 H 9.207794 9.451651 2.733430 10.575124 10.796490 46 H 7.322516 6.538642 2.658010 8.563296 7.889367 47 H 11.205111 11.073956 4.641720 12.566689 12.451508 48 H 9.735448 8.736723 4.614400 10.947487 10.051548 21 22 23 24 25 21 C 0.000000 22 C 6.789140 0.000000 23 C 4.762099 8.798594 0.000000 24 C 7.882218 2.532677 9.735013 0.000000 25 C 2.086167 7.653704 5.206245 8.108691 0.000000 26 C 8.907671 3.020792 11.032397 1.398810 9.207558 27 C 8.111498 3.764151 9.684024 1.398536 7.999568 28 C 9.985963 4.400318 12.127092 2.417286 10.082409 29 C 9.280326 4.943582 10.909291 2.417777 8.988175 30 C 10.159255 5.203886 12.076002 2.792550 9.986344 31 C 11.412296 6.607490 13.340245 4.219541 11.096503 32 H 4.768277 4.222755 4.825175 5.677405 5.909050 33 H 3.240020 3.777746 6.089208 4.646068 3.879408 34 H 2.643093 4.398643 5.188977 5.923314 4.126216 35 H 6.313821 4.841994 5.709857 4.819752 6.491899 36 H 5.974141 5.788544 4.302596 6.341007 6.424101 37 H 6.864551 4.693787 5.912119 5.331243 7.509908 38 H 3.744706 5.587989 5.046302 5.588219 3.223237 39 H 4.671404 7.182133 3.363702 7.315513 4.221520 40 H 4.585872 8.498538 2.156133 9.954778 5.815714 41 H 5.639063 9.353118 2.136565 9.739182 5.283305 42 H 1.077135 6.816063 4.893438 8.224475 3.142609 43 H 7.505037 1.076258 9.765652 2.938771 8.437284 44 H 3.126886 8.501780 5.732303 8.719275 1.077002 45 H 9.007699 2.723256 11.278554 2.156183 9.526644 46 H 7.524583 4.024158 8.780413 2.138874 7.309378 47 H 10.823550 5.059515 13.114785 3.397059 10.978039 48 H 9.645290 5.881634 11.057954 3.397750 9.138274 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382063 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799707 6.115557 8.060042 7.489737 8.366106 33 H 5.697492 4.984078 6.802440 6.215266 7.030198 34 H 6.919445 6.431194 8.153814 7.742797 8.521799 35 H 6.168258 4.571792 7.093147 5.752130 6.919113 36 H 7.648412 6.265827 8.688124 7.493894 8.624608 37 H 6.513103 5.466387 7.587184 6.705907 7.675110 38 H 6.888438 5.279123 7.749997 6.355840 7.521719 39 H 8.694032 6.916200 9.573257 7.985587 9.262330 40 H 11.120173 10.203258 12.349186 11.527122 12.540350 41 H 11.113085 9.382155 12.035770 10.450999 11.738705 42 H 9.184615 8.609247 10.342376 9.833591 10.642268 43 H 2.912384 4.307189 4.245364 5.305694 5.284010 44 H 9.821012 8.469875 10.594115 9.349924 10.381456 45 H 1.080751 3.393687 2.125840 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347413 3.321928 0.000000 34 H 9.890955 2.564459 1.773120 0.000000 35 H 8.154588 3.051489 4.236474 4.682865 0.000000 36 H 9.893359 2.504637 4.716478 4.516013 1.771004 37 H 8.972759 2.479602 4.892106 4.822745 1.768409 38 H 8.692917 4.021730 2.539357 3.480365 3.449258 39 H 10.407865 4.271540 4.487457 4.651992 3.446746 40 H 13.893067 4.515337 6.118426 4.701977 6.465974 41 H 12.875872 5.759312 6.552775 6.205849 5.491412 42 H 11.941640 4.685880 3.632957 2.541507 6.705529 43 H 6.617418 5.156685 4.593965 5.158961 5.900070 44 H 11.403741 6.843408 4.766234 5.174157 7.101237 45 H 4.570839 6.836189 5.865068 6.895725 6.652768 46 H 4.586158 5.541064 4.534907 5.966312 3.686414 47 H 2.666694 8.938639 7.669740 8.971548 8.119366 48 H 2.667234 8.011646 6.727913 8.300415 5.950378 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930612 4.789796 0.000000 39 H 3.049342 4.601046 2.388798 0.000000 40 H 4.991467 6.190293 5.969476 4.938538 0.000000 41 H 4.431847 6.197462 4.713954 2.494737 4.285381 42 H 6.209055 6.989448 4.556526 5.338189 4.226659 43 H 6.830713 5.667185 6.563015 8.233768 9.336175 44 H 7.100965 8.264488 3.740772 4.579045 6.583824 45 H 7.983018 6.760838 7.385024 9.195126 11.159217 46 H 5.409513 4.816148 4.412951 5.909706 9.447306 47 H 9.682682 8.515710 8.761900 10.623762 13.249892 48 H 7.714802 7.085933 6.473713 7.966018 11.864690 41 42 43 44 45 41 H 0.000000 42 H 6.128449 0.000000 43 H 10.391952 7.462612 0.000000 44 H 5.479782 4.155134 9.288939 0.000000 45 H 11.553210 9.164805 2.250794 10.217537 0.000000 46 H 8.368587 8.082368 4.773561 7.752230 4.281213 47 H 13.082177 11.135000 4.694808 11.497484 2.449593 48 H 10.391718 10.284555 6.323473 9.390735 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1214775234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0816549412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1603 749. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 2 cycles NFock= 2 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 0.000000637 -0.000003385 -0.000002028 2 9 0.000000374 -0.000003611 -0.000001040 3 9 0.000000202 -0.000000254 -0.000000800 4 8 -0.000000169 0.000001422 0.000000610 5 7 -0.000000796 -0.000001959 0.000003153 6 7 0.000000379 0.000000199 -0.000001388 7 7 -0.000000755 -0.000000130 0.000004133 8 7 -0.000000951 -0.000002340 0.000005246 9 7 -0.000000452 0.000005298 0.000000748 10 6 0.000000032 -0.000000327 -0.000000070 11 6 0.000000487 -0.000000696 -0.000001961 12 6 -0.000000269 -0.000001897 0.000001334 13 6 0.000000031 -0.000000348 -0.000000197 14 6 0.000000751 0.000001031 -0.000003262 15 6 0.000000542 -0.000001034 -0.000001813 16 6 0.000000265 -0.000001964 -0.000000626 17 6 -0.000000057 0.000001360 0.000000008 18 6 0.000000268 -0.000000626 -0.000001359 19 6 0.000000338 -0.000001982 -0.000000885 20 6 -0.000000021 0.000001406 -0.000000182 21 6 -0.000000772 -0.000003157 0.000003588 22 6 0.000000497 -0.000002468 -0.000001643 23 6 0.000000135 -0.000000283 -0.000000602 24 6 0.000000144 0.000000663 -0.000000912 25 6 -0.000001597 -0.000000684 0.000005169 26 6 0.000000210 -0.000000007 -0.000000863 27 6 0.000000006 0.000002561 -0.000000440 28 6 0.000000088 0.000001176 -0.000000410 29 6 -0.000000244 0.000003747 -0.000000038 30 6 -0.000000226 0.000003064 -0.000000040 31 6 -0.000000034 0.000004407 0.000000293 32 1 0.000000684 -0.000001937 -0.000002523 33 1 -0.000000320 -0.000001697 0.000001702 34 1 -0.000000056 -0.000003352 0.000000763 35 1 0.000000563 0.000002291 -0.000002702 36 1 0.000000763 0.000001336 -0.000003383 37 1 0.000001095 0.000000740 -0.000004624 38 1 -0.000000537 0.000001449 0.000001944 39 1 -0.000000191 0.000002637 0.000000368 40 1 0.000000435 -0.000003276 -0.000001254 41 1 -0.000000125 0.000002699 0.000000048 42 1 -0.000000550 -0.000004476 0.000003043 43 1 0.000000538 -0.000003443 -0.000001644 44 1 -0.000001535 0.000000353 0.000006369 45 1 0.000000367 -0.000001471 -0.000001253 46 1 -0.000000014 0.000003068 -0.000000397 47 1 0.000000121 0.000000661 -0.000000504 48 1 -0.000000283 0.000005235 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006369 RMS 0.000001917 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 0.000000040 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 37 Trust test= 0.00D+00 RLast= 9.63D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00132 0.00210 0.00297 0.00359 0.00631 Eigenvalues --- 0.00746 0.00981 0.01354 0.01400 0.01593 Eigenvalues --- 0.01781 0.01873 0.01926 0.02109 0.02120 Eigenvalues --- 0.02180 0.02186 0.02196 0.02225 0.02230 Eigenvalues --- 0.02236 0.02243 0.02256 0.02266 0.02287 Eigenvalues --- 0.02307 0.02316 0.02319 0.02332 0.02433 Eigenvalues --- 0.02509 0.02541 0.03138 0.03186 0.03984 Eigenvalues --- 0.04722 0.04923 0.05193 0.05580 0.05669 Eigenvalues --- 0.05716 0.05751 0.05999 0.06362 0.06600 Eigenvalues --- 0.07807 0.08255 0.08690 0.09375 0.12657 Eigenvalues --- 0.14631 0.15376 0.15621 0.15982 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16020 Eigenvalues --- 0.16034 0.16053 0.16087 0.16627 0.17181 Eigenvalues --- 0.18394 0.19376 0.20465 0.21979 0.22179 Eigenvalues --- 0.22769 0.23008 0.23224 0.24019 0.24064 Eigenvalues --- 0.24396 0.24690 0.24770 0.24983 0.25101 Eigenvalues --- 0.25170 0.25683 0.25944 0.27057 0.27751 Eigenvalues --- 0.28706 0.29326 0.29729 0.30699 0.31890 Eigenvalues --- 0.32784 0.33251 0.34164 0.34809 0.34957 Eigenvalues --- 0.35011 0.35036 0.35300 0.35415 0.35912 Eigenvalues --- 0.35932 0.35966 0.35995 0.36020 0.36050 Eigenvalues --- 0.36147 0.36181 0.36390 0.36512 0.36560 Eigenvalues --- 0.37518 0.41644 0.42315 0.42932 0.43422 Eigenvalues --- 0.43576 0.45257 0.45766 0.46271 0.46672 Eigenvalues --- 0.47170 0.47376 0.48038 0.48145 0.48366 Eigenvalues --- 0.48718 0.49451 0.49747 0.51249 0.52496 Eigenvalues --- 0.53663 0.53786 0.56153 0.57601 0.61406 Eigenvalues --- 0.65378 0.66732 1.29167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.76127694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32233246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 -0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 -0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 -0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 -0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 -0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92431 0.00000 0.00000 0.00000 0.00000 1.92432 A58 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A59 2.25091 0.00000 0.00000 0.00000 0.00000 2.25091 A60 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A61 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A62 2.13212 -0.00000 0.00000 0.00000 0.00000 2.13212 A63 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 -0.00000 0.00000 0.00000 0.00000 2.08334 A65 2.07498 0.00000 0.00000 -0.00000 -0.00000 2.07498 A66 2.00433 -0.00000 0.00000 0.00000 0.00000 2.00433 A67 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A68 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A70 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A73 2.07280 -0.00000 0.00000 0.00000 0.00000 2.07280 A74 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A75 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A78 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A79 2.10093 0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 -0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 0.00000 0.00000 0.00001 0.00001 3.13680 D5 -2.88293 0.00000 0.00000 0.00001 0.00001 -2.88292 D6 -0.80604 -0.00000 0.00000 0.00001 0.00001 -0.80603 D7 1.31714 -0.00000 0.00000 0.00001 0.00001 1.31715 D8 3.02620 -0.00000 0.00000 -0.00001 -0.00001 3.02619 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01322 -0.00000 0.00000 -0.00001 -0.00001 -1.01323 D11 1.06158 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0.00000 0.00000 0.00000 3.13899 D30 -0.91864 -0.00000 0.00000 -0.00002 -0.00002 -0.91866 D31 1.23423 -0.00000 0.00000 -0.00002 -0.00002 1.23422 D32 -2.99908 -0.00000 0.00000 -0.00002 -0.00002 -2.99910 D33 -2.97987 -0.00000 0.00000 -0.00002 -0.00002 -2.97989 D34 -0.82700 -0.00000 0.00000 -0.00002 -0.00002 -0.82702 D35 1.22287 -0.00000 0.00000 -0.00002 -0.00002 1.22285 D36 1.17620 -0.00000 0.00000 -0.00002 -0.00002 1.17618 D37 -2.95411 -0.00000 0.00000 -0.00002 -0.00002 -2.95413 D38 -0.90424 -0.00000 0.00000 -0.00002 -0.00002 -0.90426 D39 1.28843 0.00000 0.00000 -0.00000 -0.00000 1.28842 D40 -0.79379 -0.00000 0.00000 -0.00000 -0.00000 -0.79379 D41 -2.89761 0.00000 0.00000 -0.00000 -0.00000 -2.89761 D42 -2.94919 0.00000 0.00000 -0.00000 -0.00000 -2.94919 D43 1.25178 0.00000 0.00000 -0.00000 -0.00000 1.25178 D44 -0.85204 0.00000 0.00000 -0.00000 -0.00000 -0.85204 D45 -0.83386 0.00000 0.00000 -0.00000 -0.00000 -0.83386 D46 -2.91608 -0.00000 0.00000 -0.00000 -0.00000 -2.91608 D47 1.26329 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-2.27359 -0.00000 0.00000 -0.00004 -0.00004 -2.27363 D66 0.87536 -0.00000 0.00000 -0.00004 -0.00004 0.87532 D67 -0.18327 -0.00000 0.00000 -0.00004 -0.00004 -0.18331 D68 2.96568 -0.00000 0.00000 -0.00004 -0.00004 2.96563 D69 0.00602 -0.00000 0.00000 0.00000 0.00000 0.00602 D70 3.13935 0.00000 0.00000 0.00000 0.00000 3.13936 D71 -3.13616 -0.00000 0.00000 0.00000 0.00000 -3.13616 D72 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00282 D73 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D74 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D75 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00093 D76 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D77 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D78 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D79 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D80 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D81 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D82 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13576 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D84 -0.00600 0.00000 0.00000 -0.00000 -0.00000 -0.00600 D85 0.00376 0.00000 0.00000 0.00000 0.00000 0.00377 D86 -3.13806 -0.00000 0.00000 -0.00001 -0.00001 -3.13807 D87 -3.14111 0.00000 0.00000 0.00001 0.00001 -3.14110 D88 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D89 -3.05523 -0.00000 0.00000 -0.00006 -0.00006 -3.05529 D90 0.08622 -0.00000 0.00000 -0.00007 -0.00007 0.08615 D91 0.08978 -0.00000 0.00000 -0.00007 -0.00007 0.08970 D92 -3.05196 -0.00000 0.00000 -0.00007 -0.00007 -3.05204 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D95 -0.00295 0.00000 0.00000 -0.00000 -0.00000 -0.00295 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13976 0.00000 0.00000 0.00000 0.00000 3.13977 D98 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D99 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13887 -0.00000 0.00000 -0.00001 -0.00001 -3.13888 D102 0.00940 -0.00000 0.00000 -0.00001 -0.00001 0.00939 D103 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D104 -3.13205 -0.00000 0.00000 -0.00001 -0.00001 -3.13206 D105 3.13976 0.00000 0.00000 0.00001 0.00001 3.13977 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13306 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000470 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-3.001021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742509 -1.573100 2.602400 2 9 0 -3.555974 -0.942319 1.735024 3 9 0 -6.925321 -0.954884 -1.503853 4 8 0 -0.782269 0.312726 -1.216000 5 7 0 -2.180322 1.986195 0.808083 6 7 0 1.562395 -1.045263 0.237840 7 7 0 -1.971463 2.726896 -0.301171 8 7 0 -3.793245 3.458399 0.801952 9 7 0 8.655611 0.780297 -1.744339 10 6 0 -1.502353 -0.185881 -0.116550 11 6 0 -0.864613 -1.548186 0.272395 12 6 0 -1.373832 0.812797 1.053209 13 6 0 -2.968282 -0.396076 -0.486352 14 6 0 -0.773455 -2.475617 -0.936043 15 6 0 0.490719 -1.367135 0.889014 16 6 0 -3.929218 -0.766730 0.446862 17 6 0 -3.407839 -0.222441 -1.795839 18 6 0 2.654885 -0.936515 1.066529 19 6 0 -5.260988 -0.960905 0.140590 20 6 0 -4.735410 -0.407268 -2.156536 21 6 0 -3.275484 2.425709 1.441483 22 6 0 2.395067 -1.185917 2.386779 23 6 0 -5.638964 -0.773585 -1.176878 24 6 0 3.951092 -0.572950 0.484803 25 6 0 -2.963722 3.596889 -0.256526 26 6 0 5.120259 -0.544626 1.252211 27 6 0 4.025867 -0.245172 -0.872721 28 6 0 6.330440 -0.196240 0.684966 29 6 0 5.231540 0.103912 -1.451162 30 6 0 6.392623 0.130754 -0.673674 31 6 0 7.641096 0.489295 -1.264494 32 1 0 -1.520542 -1.988205 1.024422 33 1 0 -0.330088 1.111127 1.134427 34 1 0 -1.696993 0.379125 1.994486 35 1 0 -0.096409 -2.052457 -1.673596 36 1 0 -1.753587 -2.609415 -1.390736 37 1 0 -0.395674 -3.450269 -0.632526 38 1 0 -1.018351 1.250907 -1.305873 39 1 0 -2.679181 0.058569 -2.541318 40 1 0 -5.972362 -1.243724 0.900795 41 1 0 -5.069625 -0.271701 -3.174095 42 1 0 -3.644254 1.973848 2.347049 43 1 0 3.069489 -1.163897 3.225230 44 1 0 -3.084456 4.355407 -1.011513 45 1 0 5.089821 -0.802386 2.301333 46 1 0 3.122218 -0.267746 -1.463170 47 1 0 7.229054 -0.178128 1.284237 48 1 0 5.281190 0.356699 -2.500376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430258 0.000000 3 F 8.720042 4.673648 0.000000 4 O 4.523436 4.239944 6.279075 0.000000 5 N 4.942782 3.365685 6.042352 2.975224 0.000000 6 N 2.557727 5.333841 8.665044 3.074937 4.850035 7 N 5.855454 4.485523 6.288296 2.842413 1.350076 8 N 7.009327 4.504803 5.882492 4.799309 2.183792 9 N 9.330048 12.813906 15.679099 9.464215 11.197611 10 C 3.788994 2.866686 5.650182 1.405675 2.456115 11 C 2.830616 3.122464 6.343441 2.384344 3.809186 12 C 3.545617 2.882195 6.362570 2.397776 1.444774 13 C 4.969482 2.361837 4.123801 2.411107 2.823412 14 C 3.953892 4.150664 6.362428 2.802376 4.992896 15 C 1.743993 4.155951 7.803423 2.978845 4.287869 16 C 5.207842 1.352592 3.580129 3.719358 3.281419 17 C 6.196304 3.606545 3.604776 2.741575 3.628399 18 C 2.534033 6.246734 9.919050 4.310983 5.655815 19 C 6.517460 2.334446 2.339708 4.849886 4.315258 20 C 7.349438 4.101414 2.349807 4.126781 4.587604 21 C 5.786404 3.392411 5.781412 4.212248 1.339309 22 C 1.710950 5.991578 10.102476 5.032039 5.786946 23 C 7.459582 3.584200 1.339589 4.976855 4.849604 24 C 3.972344 7.619417 11.063317 5.107040 6.651914 25 C 6.974123 4.992139 6.161877 4.057715 2.083613 26 C 4.695259 8.698752 12.363664 6.454995 7.739559 27 C 4.961884 8.048023 10.992294 4.852553 6.805944 28 C 6.066075 9.969977 13.456659 7.379929 8.786993 29 C 6.276554 9.405678 12.202995 6.022027 7.973886 30 C 6.749782 10.292128 13.387884 7.197660 8.895709 31 C 8.172933 11.679941 14.639790 8.425355 10.148720 32 H 2.789934 2.396209 6.055705 3.295273 4.034596 33 H 3.241987 3.870878 7.397703 2.523177 2.072585 34 H 3.183067 2.295506 6.430659 3.338915 2.055196 35 H 4.383801 4.981937 6.918636 2.504774 5.178043 36 H 4.821782 3.974692 5.431123 3.084299 5.112390 37 H 3.909472 4.677884 7.044320 3.827536 5.900463 38 H 5.133249 4.527343 6.308487 0.971594 2.521831 39 H 6.389691 4.478577 4.486996 2.327947 3.896549 40 H 6.934944 2.574046 2.602670 5.817252 4.982022 41 H 8.297134 5.180765 2.588447 4.749432 5.413308 42 H 5.647100 2.981007 5.845710 4.862675 2.124069 43 H 2.443398 6.794598 11.059120 6.061434 6.582263 44 H 7.928003 5.985959 6.572202 4.656731 3.121147 45 H 4.425354 8.665452 12.604219 6.935168 7.928490 46 H 4.888335 7.435170 10.071090 3.955131 6.193203 47 H 6.764522 10.821461 14.447253 8.406749 9.666817 48 H 7.096624 9.885420 12.317151 6.198152 8.323179 6 7 8 9 10 6 N 0.000000 7 N 5.196910 0.000000 8 N 7.020263 2.251859 0.000000 9 N 7.587847 10.899848 12.985756 0.000000 10 C 3.202626 2.956082 4.401433 10.332833 0.000000 11 C 2.478809 4.453137 5.824364 10.006184 1.553662 12 C 3.569124 2.419770 3.593870 10.412352 1.543442 13 C 4.633890 3.283427 4.146959 11.750799 1.526396 14 C 2.979951 5.376284 6.881301 10.008077 2.538848 15 C 1.294650 4.923410 6.453349 8.843725 2.525639 16 C 5.502643 4.074037 4.242204 12.867501 2.558220 17 C 5.432873 3.604968 4.521686 12.105163 2.540123 18 C 1.375531 6.057580 7.807923 6.845227 4.386998 19 C 6.824598 4.961452 4.703394 14.151201 3.846313 20 C 6.767749 4.572173 4.958196 13.449895 3.829258 21 C 6.074659 2.197277 1.320426 12.458245 3.520207 22 C 2.308909 6.449943 7.897883 7.754131 4.738840 23 C 7.344032 5.144977 5.023160 14.389977 4.310596 24 C 2.447436 6.825203 8.736539 5.378927 5.500137 25 C 6.502285 1.320401 1.351912 12.048057 4.057652 26 C 3.733361 7.962938 9.781488 4.820109 6.772089 27 C 2.818188 6.717725 8.812463 4.821394 5.580011 28 C 4.863642 8.856568 10.763786 3.501652 7.873702 29 C 4.199518 7.751501 9.888167 3.502530 6.870988 30 C 5.054204 8.765651 10.816774 2.586377 7.920940 31 C 6.446897 9.916458 11.992912 1.159385 9.239930 32 H 3.318486 4.918608 5.905944 10.903428 2.133194 33 H 3.005891 2.713994 4.196866 9.441374 2.149738 34 H 3.967152 3.295058 3.911310 11.014362 2.193989 35 H 2.723905 5.314282 7.082689 9.199313 2.808056 36 H 4.011804 5.450765 6.766569 10.952927 2.749579 37 H 3.221122 6.383595 7.831406 10.052840 3.485283 38 H 3.783609 2.023955 4.125044 9.695322 1.926942 39 H 5.189714 3.555150 4.896677 11.385674 2.706323 40 H 7.566470 5.763484 5.183463 15.002367 4.704785 41 H 7.498226 5.181108 5.599263 13.839545 4.699083 42 H 6.377539 3.221550 2.147886 13.017324 3.914268 43 H 3.348119 7.279078 8.621776 7.725365 5.746803 44 H 7.233350 2.096517 2.143750 12.294211 4.891555 45 H 4.093865 8.312075 9.965506 5.620250 7.048617 46 H 2.435368 6.021936 8.175486 5.638785 4.817338 47 H 5.827340 9.777637 11.616712 3.482228 8.843061 48 H 4.826257 7.940737 10.142549 3.483927 7.210650 11 12 13 14 15 11 C 0.000000 12 C 2.538350 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526027 3.889890 3.056792 0.000000 15 C 1.499975 2.873259 3.846983 2.481472 0.000000 16 C 3.167478 3.064728 1.389845 3.845980 4.482391 17 C 3.535985 3.650476 1.392163 3.571558 4.870063 18 C 3.659461 4.392133 5.858628 4.258244 2.213720 19 C 4.437385 4.369082 2.443070 4.857103 5.814405 20 C 4.710039 4.805334 2.431539 4.633007 6.124471 21 C 4.792797 2.523593 3.431237 5.994645 5.373562 22 C 3.902226 4.469660 6.135490 4.769067 2.429543 23 C 5.049240 5.067667 2.784220 5.160241 6.495631 24 C 4.918050 5.531563 6.989432 5.287749 3.573275 25 C 5.581918 3.463282 3.999576 6.491097 6.155238 26 C 6.147021 6.637426 8.274610 6.576705 4.716044 27 C 5.189020 5.829688 7.006438 5.292673 4.106066 28 C 7.332582 7.778790 9.374335 7.634694 5.959444 29 C 6.546996 7.099671 8.271513 6.555858 5.487784 30 C 7.508752 7.985307 9.377589 7.629854 6.286345 31 C 8.880340 9.313717 10.674656 8.927668 7.694921 32 H 1.090598 2.804989 2.629309 2.153864 2.109321 33 H 2.846184 1.088576 3.443639 4.165111 2.622162 34 H 2.715324 1.085590 2.893384 4.194100 3.009581 35 H 2.152048 4.156556 3.521478 1.086941 2.716865 36 H 2.163905 4.222395 2.681840 1.088718 3.431826 37 H 2.157940 4.687455 3.995970 1.088480 2.727678 38 H 3.217062 2.425608 2.680746 3.752829 3.734831 39 H 3.713664 3.897874 2.124422 3.553983 4.883449 40 H 5.155258 5.039741 3.415726 5.649794 6.464270 41 H 5.584786 5.718839 3.413953 5.321954 6.973253 42 H 4.943210 2.859524 3.755215 6.230403 5.512354 43 H 4.933971 5.326171 7.128819 5.814208 3.485579 44 H 6.436500 4.442904 4.781828 7.211748 7.010090 45 H 6.334674 6.778307 8.536352 6.903500 4.844102 46 H 4.532828 5.264428 6.169670 4.508750 3.696784 47 H 8.270932 8.662849 10.352205 8.616742 6.853838 48 H 7.006264 7.558129 8.525066 6.864975 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615378 6.742378 0.000000 19 C 1.380261 2.780153 7.969881 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407096 4.184551 6.827475 4.135662 4.806546 22 C 6.628391 7.217776 1.368491 7.981928 8.490683 23 C 2.357925 2.380082 8.593448 1.383357 1.382146 24 C 7.882783 7.712201 1.466539 9.226668 9.080718 25 C 4.524169 4.141739 7.339684 5.119435 4.773069 26 C 9.087956 9.062167 2.503223 10.448889 10.429412 27 C 8.080637 7.490837 2.473507 9.369352 8.856321 28 C 10.278265 10.049336 3.768727 11.629371 11.426798 29 C 9.395743 8.652408 3.749720 10.665864 10.004946 30 C 10.421203 9.870818 4.258879 11.732920 11.239282 31 C 11.763439 11.084577 5.685851 13.059140 12.440959 32 H 2.761756 3.825400 4.306044 3.978372 4.790953 33 H 4.117381 4.453921 3.620430 5.440110 5.704631 34 H 2.948042 4.201838 4.640135 4.234935 5.203977 35 H 4.565070 3.785429 4.040201 5.581724 4.945727 36 H 3.391994 2.932286 5.317083 4.167062 3.785124 37 H 4.566442 4.565666 4.302518 5.519595 5.515049 38 H 3.951719 2.849645 4.889352 4.998434 4.158089 39 H 3.342594 1.079652 6.516058 3.859753 2.143161 40 H 2.146629 3.858968 8.634306 1.078866 3.402497 41 H 3.828435 2.159525 8.837020 3.390982 1.079585 42 H 3.347041 4.695009 7.056139 4.011866 5.209858 43 H 7.540488 8.249439 2.209885 8.885553 9.510643 44 H 5.392288 4.655796 8.078535 5.858994 5.169120 45 H 9.207790 9.451634 2.733432 10.575122 10.796476 46 H 7.322565 6.538682 2.658012 8.563333 7.889394 47 H 11.205118 11.073947 4.641720 12.566695 12.451498 48 H 9.735498 8.736761 4.614400 10.947525 10.051574 21 22 23 24 25 21 C 0.000000 22 C 6.789151 0.000000 23 C 4.762072 8.798597 0.000000 24 C 7.882296 2.532677 9.735019 0.000000 25 C 2.086167 7.653686 5.206247 8.108746 0.000000 26 C 8.907705 3.020790 11.032396 1.398810 9.207561 27 C 8.111650 3.764153 9.684043 1.398536 7.999718 28 C 9.986026 4.400317 12.127094 2.417287 10.082444 29 C 9.280495 4.943584 10.909311 2.417778 8.988346 30 C 10.159380 5.203888 12.076014 2.792551 9.986455 31 C 11.412437 6.607492 13.340260 4.219542 11.096635 32 H 4.768270 4.222757 4.825186 5.677403 5.909050 33 H 3.240025 3.777733 6.089206 4.646141 3.879406 34 H 2.643095 4.398659 5.188972 5.923381 4.126216 35 H 6.313811 4.842002 5.709830 4.819739 6.491893 36 H 5.974119 5.788548 4.302575 6.340993 6.424100 37 H 6.864542 4.693797 5.912110 5.331207 7.509906 38 H 3.744699 5.587952 5.046313 5.588231 3.223233 39 H 4.671363 7.182122 3.363702 7.315513 4.221486 40 H 4.585873 8.498550 2.156134 9.954794 5.815741 41 H 5.639018 9.353113 2.136565 9.739179 5.283278 42 H 1.077135 6.816091 4.893395 8.224562 3.142609 43 H 7.505045 1.076257 9.765656 2.938772 8.437259 44 H 3.126886 8.501754 5.732313 8.719323 1.077002 45 H 9.007678 2.723252 11.278546 2.156183 9.526585 46 H 7.524779 4.024163 8.780441 2.138874 7.309587 47 H 10.823586 5.059513 13.114783 3.397060 10.978041 48 H 9.645503 5.881637 11.057981 3.397750 9.138505 26 27 28 29 30 26 C 0.000000 27 C 2.408880 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799709 6.115551 8.060042 7.489731 8.366104 33 H 5.697515 4.984229 6.802489 6.215421 7.030306 34 H 6.919481 6.431310 8.153868 7.742919 8.521892 35 H 6.168267 4.571743 7.093147 5.752081 6.919088 36 H 7.648417 6.265786 8.688121 7.493850 8.624584 37 H 6.513103 5.466294 7.587167 6.705811 7.675051 38 H 6.888415 5.279205 7.749993 6.355929 7.521765 39 H 8.694019 6.916223 9.573249 7.985612 9.262339 40 H 11.120183 10.203286 12.349200 11.527152 12.540375 41 H 11.113074 9.382164 12.035760 10.451008 11.738705 42 H 9.184666 8.609398 10.342453 9.833758 10.642400 43 H 2.912380 4.307194 4.245363 5.305699 5.284013 44 H 9.821004 8.470023 10.594140 9.350095 10.381563 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861643 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762825 0.000000 33 H 8.347531 3.321917 0.000000 34 H 9.891056 2.564451 1.773120 0.000000 35 H 8.154560 3.051489 4.236492 4.682872 0.000000 36 H 9.893332 2.504635 4.716484 4.516005 1.771004 37 H 8.972694 2.479604 4.892112 4.822746 1.768408 38 H 8.692973 4.021730 2.539352 3.480363 3.449262 39 H 10.407877 4.271561 4.487451 4.651986 3.446750 40 H 13.893095 4.515334 6.118428 4.701977 6.465939 41 H 12.875873 5.759333 6.552769 6.205840 5.491399 42 H 11.941787 4.685869 3.632965 2.541510 6.705515 43 H 6.617421 5.156687 4.593943 5.158972 5.900080 44 H 11.403871 6.843411 4.766231 5.174157 7.101232 45 H 4.570839 6.836196 5.865034 6.895721 6.652798 46 H 4.586158 5.541057 4.535110 5.966458 3.686330 47 H 2.666695 8.938641 7.669762 8.971582 8.119377 48 H 2.667235 8.011637 6.728105 8.300562 5.950308 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930631 4.789799 0.000000 39 H 3.049377 4.601069 2.388797 0.000000 40 H 4.991421 6.190263 5.969489 4.938538 0.000000 41 H 4.431860 6.197474 4.713959 2.494736 4.285382 42 H 6.209022 6.989434 4.556518 5.338146 4.226643 43 H 6.830719 5.667198 6.562972 8.233754 9.336190 44 H 7.100969 8.264488 3.740770 4.579014 6.583859 45 H 7.983043 6.760879 7.384965 9.195102 11.159220 46 H 5.409449 4.816014 4.413089 5.909747 9.447341 47 H 9.682689 8.515713 8.761877 10.623747 13.249902 48 H 7.714741 7.085807 6.473844 7.966056 11.864727 41 42 43 44 45 41 H 0.000000 42 H 6.128394 0.000000 43 H 10.391946 7.462640 0.000000 44 H 5.479762 4.155134 9.288904 0.000000 45 H 11.553194 9.164804 2.250782 10.217464 0.000000 46 H 8.368606 8.082553 4.773569 7.752441 4.281213 47 H 13.082162 11.135053 4.694803 11.497473 2.449592 48 H 10.391735 10.284759 6.323480 9.390975 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475255 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897538 0.0621761 0.0603886 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1197954260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0799728383 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000005 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1346 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3323 1623. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000472 -0.000003301 -0.000002264 2 9 0.000000218 -0.000003599 -0.000000863 3 9 0.000000378 -0.000000230 -0.000000702 4 8 -0.000000323 0.000001553 0.000000666 5 7 -0.000000283 -0.000001764 0.000002760 6 7 0.000000324 0.000000152 -0.000001320 7 7 -0.000001346 -0.000000778 0.000003689 8 7 -0.000001074 -0.000002408 0.000005007 9 7 -0.000000391 0.000005363 0.000000695 10 6 0.000000099 -0.000000365 -0.000000042 11 6 0.000000497 -0.000000552 -0.000001875 12 6 -0.000000194 -0.000001561 0.000001538 13 6 0.000000047 -0.000000218 -0.000000450 14 6 0.000000744 0.000000883 -0.000003338 15 6 0.000000503 -0.000001157 -0.000001695 16 6 0.000000051 -0.000001972 -0.000000613 17 6 -0.000000022 0.000001299 0.000000099 18 6 0.000000150 -0.000000515 -0.000001273 19 6 0.000000524 -0.000001925 -0.000000776 20 6 -0.000000039 0.000001330 -0.000000062 21 6 -0.000000858 -0.000003301 0.000003925 22 6 0.000000726 -0.000002653 -0.000001559 23 6 -0.000000043 -0.000000241 -0.000000938 24 6 0.000000436 0.000000641 -0.000000755 25 6 -0.000001049 -0.000000373 0.000005615 26 6 0.000000284 -0.000000003 -0.000000983 27 6 -0.000000016 0.000002641 -0.000000691 28 6 -0.000000065 0.000001144 -0.000000513 29 6 -0.000000070 0.000003752 0.000000176 30 6 0.000000073 0.000003151 -0.000000182 31 6 -0.000000543 0.000004241 0.000000588 32 1 0.000000721 -0.000001990 -0.000002535 33 1 -0.000000392 -0.000001661 0.000001760 34 1 -0.000000011 -0.000003450 0.000000591 35 1 0.000000572 0.000002323 -0.000002699 36 1 0.000000802 0.000001346 -0.000003353 37 1 0.000001086 0.000000779 -0.000004642 38 1 -0.000000560 0.000001429 0.000001930 39 1 -0.000000176 0.000002616 0.000000414 40 1 0.000000402 -0.000003262 -0.000001253 41 1 -0.000000158 0.000002691 0.000000047 42 1 -0.000000663 -0.000004543 0.000003122 43 1 0.000000599 -0.000003414 -0.000001701 44 1 -0.000001537 0.000000364 0.000006308 45 1 0.000000328 -0.000001492 -0.000001252 46 1 -0.000000017 0.000003092 -0.000000369 47 1 0.000000097 0.000000661 -0.000000538 48 1 -0.000000301 0.000005275 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006308 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000097 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= 4.64D-11 DEPred=-3.00D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00143 0.00249 0.00313 0.00326 0.00634 Eigenvalues --- 0.00744 0.00984 0.01343 0.01393 0.01596 Eigenvalues --- 0.01787 0.01874 0.01930 0.02110 0.02120 Eigenvalues --- 0.02180 0.02185 0.02197 0.02225 0.02234 Eigenvalues --- 0.02236 0.02243 0.02256 0.02267 0.02287 Eigenvalues --- 0.02307 0.02316 0.02319 0.02333 0.02449 Eigenvalues --- 0.02506 0.02541 0.03141 0.03241 0.03975 Eigenvalues --- 0.04687 0.04926 0.05182 0.05581 0.05669 Eigenvalues --- 0.05727 0.05752 0.05987 0.06368 0.06597 Eigenvalues --- 0.07794 0.08270 0.08697 0.09390 0.12585 Eigenvalues --- 0.14600 0.15395 0.15628 0.15981 0.15990 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16019 Eigenvalues --- 0.16043 0.16056 0.16100 0.16619 0.17191 Eigenvalues --- 0.18449 0.19321 0.20523 0.21989 0.22198 Eigenvalues --- 0.22724 0.22995 0.23253 0.23999 0.24097 Eigenvalues --- 0.24386 0.24691 0.24824 0.24992 0.25104 Eigenvalues --- 0.25159 0.25734 0.25970 0.27061 0.27579 Eigenvalues --- 0.28699 0.29283 0.29731 0.30762 0.31897 Eigenvalues --- 0.32779 0.33287 0.34219 0.34818 0.34956 Eigenvalues --- 0.35011 0.35023 0.35302 0.35417 0.35905 Eigenvalues --- 0.35934 0.35969 0.35988 0.36019 0.36049 Eigenvalues --- 0.36141 0.36181 0.36398 0.36512 0.36555 Eigenvalues --- 0.37698 0.41561 0.42309 0.42947 0.43422 Eigenvalues --- 0.43736 0.45194 0.45709 0.46277 0.46529 Eigenvalues --- 0.47144 0.47342 0.47959 0.48138 0.48361 Eigenvalues --- 0.48682 0.49357 0.49626 0.51316 0.52408 Eigenvalues --- 0.53704 0.53744 0.56081 0.57573 0.61417 Eigenvalues --- 0.65300 0.66655 1.29141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.36012355D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43101303D-03 Quartic linear search produced a step of -0.80072. Iteration 1 RMS(Cart)= 0.00005746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 0.00000 2.44653 R11 2.59938 0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 -0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 -0.00000 0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 -0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 -0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 -0.00000 0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 0.00000 2.03524 R43 2.61007 -0.00000 -0.00000 0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 -0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 0.00000 2.04031 R47 2.64338 -0.00000 -0.00000 0.00000 0.00000 2.64338 R48 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 -0.00000 0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 -0.00000 0.00000 1.55971 A2 1.86543 -0.00000 -0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 -0.00000 0.00000 -0.00000 2.26886 A6 1.95420 0.00000 -0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 -0.00000 0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 -0.00000 0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 -0.00000 0.00000 -0.00000 1.92979 A12 1.92138 0.00000 -0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 -0.00000 0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 -0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 -0.00000 0.00000 1.94762 A17 1.85409 0.00000 -0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 -0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 -0.00000 0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 -0.00000 0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 -0.00000 0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 -0.00000 0.00000 1.88114 A24 1.88990 0.00000 -0.00000 0.00000 -0.00000 1.88990 A25 1.95397 0.00000 -0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 -0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 -0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 -0.00000 0.00000 -0.00000 2.03369 A30 1.91553 -0.00000 -0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 -0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 -0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 -0.00000 0.00000 0.00000 2.11773 A38 2.17876 0.00000 -0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 0.00000 2.04802 A41 2.15992 -0.00000 -0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 -0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 -0.00000 0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 -0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 0.00000 -0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 -0.00000 0.00000 -0.00000 2.09321 A54 1.92648 -0.00000 -0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 -0.00000 0.00000 2.21559 A57 1.92432 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 -0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 -0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 -0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 -0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 -0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 0.00000 -0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 -0.00000 -0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 0.00000 -0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 -0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 -0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 -0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 0.00000 -0.00000 -0.00000 -0.00000 2.09072 A76 2.10047 0.00000 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-0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 0.00000 -0.00000 -0.00172 D121 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 -0.00000 0.00000 3.14078 D123 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 0.00000 -0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.785096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573151 2.602397 2 9 0 -3.555969 -0.942267 1.735041 3 9 0 -6.925336 -0.954865 -1.503815 4 8 0 -0.782270 0.312685 -1.216030 5 7 0 -2.180287 1.986194 0.808045 6 7 0 1.562386 -1.045274 0.237845 7 7 0 -1.971447 2.726869 -0.301230 8 7 0 -3.793183 3.458429 0.801932 9 7 0 8.655580 0.780394 -1.744308 10 6 0 -1.502348 -0.185900 -0.116565 11 6 0 -0.864620 -1.548206 0.272395 12 6 0 -1.373805 0.812794 1.053179 13 6 0 -2.968283 -0.396084 -0.486352 14 6 0 -0.773467 -2.475651 -0.936033 15 6 0 0.490712 -1.367159 0.889015 16 6 0 -3.929218 -0.766702 0.446877 17 6 0 -3.407845 -0.222478 -1.795841 18 6 0 2.654876 -0.936536 1.066533 19 6 0 -5.260993 -0.960866 0.140618 20 6 0 -4.735421 -0.407296 -2.156527 21 6 0 -3.275423 2.425741 1.441468 22 6 0 2.395062 -1.185961 2.386780 23 6 0 -5.638974 -0.773575 -1.176854 24 6 0 3.951080 -0.572951 0.484812 25 6 0 -2.963688 3.596883 -0.256572 26 6 0 5.120259 -0.544697 1.252204 27 6 0 4.025838 -0.245082 -0.872691 28 6 0 6.330435 -0.196286 0.684965 29 6 0 5.231506 0.104027 -1.451126 30 6 0 6.392601 0.130803 -0.673653 31 6 0 7.641069 0.489370 -1.264468 32 1 0 -1.520555 -1.988211 1.024425 33 1 0 -0.330058 1.111113 1.134381 34 1 0 -1.696960 0.379136 1.994464 35 1 0 -0.096413 -2.052506 -1.673587 36 1 0 -1.753599 -2.609442 -1.390729 37 1 0 -0.395699 -3.450304 -0.632503 38 1 0 -1.018352 1.250863 -1.305919 39 1 0 -2.679187 0.058504 -2.541332 40 1 0 -5.972367 -1.243656 0.900834 41 1 0 -5.069640 -0.271751 -3.174087 42 1 0 -3.644177 1.973904 2.347053 43 1 0 3.069485 -1.163947 3.225230 44 1 0 -3.084429 4.355388 -1.011572 45 1 0 5.089834 -0.802533 2.301308 46 1 0 3.122179 -0.267604 -1.463127 47 1 0 7.229059 -0.178227 1.284222 48 1 0 5.281144 0.356887 -2.500323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430260 0.000000 3 F 8.720037 4.673647 0.000000 4 O 4.523461 4.239945 6.279073 0.000000 5 N 4.942808 3.365666 6.042352 2.975225 0.000000 6 N 2.557727 5.333833 8.665043 3.074933 4.850003 7 N 5.855490 4.485496 6.288274 2.842409 1.350076 8 N 7.009346 4.504785 5.882518 4.799321 2.183792 9 N 9.330047 12.813874 15.679091 9.464187 11.197521 10 C 3.789009 2.866688 5.650183 1.405675 2.456114 11 C 2.830616 3.122476 6.343441 2.384346 3.809184 12 C 3.545642 2.882189 6.362572 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411107 2.823411 14 C 3.953880 4.150689 6.362441 2.802372 4.992896 15 C 1.743993 4.155951 7.803422 2.978854 4.287863 16 C 5.207843 1.352592 3.580129 3.719357 3.281408 17 C 6.196307 3.606545 3.604776 2.741573 3.628409 18 C 2.534032 6.246722 9.919047 4.310988 5.655791 19 C 6.517457 2.334446 2.339708 4.849885 4.315249 20 C 7.349438 4.101414 2.349807 4.126779 4.587612 21 C 5.786418 3.392399 5.781441 4.212257 1.339309 22 C 1.710950 5.991571 10.102472 5.032058 5.786950 23 C 7.459580 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619400 11.063314 5.107036 6.651869 25 C 6.974154 4.992114 6.161873 4.057721 2.083613 26 C 4.695260 8.698743 12.363666 6.455008 7.739552 27 C 4.961883 8.047989 10.992284 4.852513 6.805840 28 C 6.066075 9.969962 13.456659 7.379933 8.786966 29 C 6.276552 9.405643 12.202984 6.021985 7.973774 30 C 6.749781 10.292101 13.387878 7.197640 8.895635 31 C 8.172932 11.679911 14.639783 8.425331 10.148637 32 H 2.789930 2.396223 6.055697 3.295273 4.034596 33 H 3.242026 3.870875 7.397705 2.523176 2.072585 34 H 3.183080 2.295500 6.430663 3.338914 2.055196 35 H 4.383789 4.981958 6.918658 2.504772 5.178043 36 H 4.821773 3.974726 5.431139 3.084287 5.112391 37 H 3.909450 4.677908 7.044328 3.827535 5.900462 38 H 5.133284 4.527335 6.308475 0.971594 2.521834 39 H 6.389696 4.478577 4.486996 2.327945 3.896564 40 H 6.934940 2.574046 2.602669 5.817251 4.982009 41 H 8.297134 5.180765 2.588447 4.749431 5.413321 42 H 5.647103 2.981005 5.845757 4.862686 2.124069 43 H 2.443400 6.794590 11.059115 6.061456 6.582270 44 H 7.928037 5.985932 6.572188 4.656736 3.121146 45 H 4.425355 8.665454 12.604224 6.935198 7.928524 46 H 4.888331 7.435127 10.071074 3.955062 6.193058 47 H 6.764523 10.821452 14.447256 8.406762 9.666812 48 H 7.096622 9.885377 12.317137 6.198092 8.323034 6 7 8 9 10 6 N 0.000000 7 N 5.196888 0.000000 8 N 7.020232 2.251859 0.000000 9 N 7.587845 10.899769 12.985643 0.000000 10 C 3.202612 2.956075 4.401442 10.332801 0.000000 11 C 2.478809 4.453132 5.824370 10.006182 1.553662 12 C 3.569090 2.419770 3.593870 10.412279 1.543442 13 C 4.633883 3.283411 4.146976 11.750777 1.526396 14 C 2.979962 5.376276 6.881316 10.008100 2.538849 15 C 1.294650 4.923412 6.453344 8.843723 2.525640 16 C 5.502637 4.074012 4.242205 12.867477 2.558222 17 C 5.432869 3.604962 4.521724 12.105149 2.540123 18 C 1.375530 6.057573 7.807893 6.845226 4.386991 19 C 6.824594 4.961425 4.703400 14.151182 3.846314 20 C 6.767747 4.572162 4.958238 13.449886 3.829258 21 C 6.074623 2.197277 1.320427 12.458137 3.520217 22 C 2.308910 6.449964 7.897878 7.754130 4.738846 23 C 7.344030 5.144956 5.023186 14.389965 4.310597 24 C 2.447435 6.825174 8.736486 5.378926 5.500122 25 C 6.502262 1.320401 1.351911 12.047960 4.057654 26 C 3.733358 7.962952 9.781473 4.820109 6.772089 27 C 2.818189 6.717625 8.812346 4.821393 5.579970 28 C 4.863640 8.856561 10.763748 3.501652 7.873694 29 C 4.199518 7.751393 9.888038 3.502529 6.870946 30 C 5.054202 8.765590 10.816684 2.586377 7.920914 31 C 6.446896 9.916386 11.992808 1.159385 9.239900 32 H 3.318488 4.918602 5.905949 10.903430 2.133194 33 H 3.005849 2.714002 4.196862 9.441288 2.149738 34 H 3.967114 3.295058 3.911307 11.014287 2.193988 35 H 2.723913 5.314277 7.082705 9.199331 2.808058 36 H 4.011811 5.450751 6.766589 10.952946 2.749578 37 H 3.221145 6.383588 7.831417 10.052889 3.485284 38 H 3.783604 2.023952 4.125054 9.695282 1.926941 39 H 5.189710 3.555155 4.896723 11.385663 2.706321 40 H 7.566466 5.763453 5.183458 15.002346 4.704787 41 H 7.498225 5.181103 5.599314 13.839542 4.699082 42 H 6.377499 3.221550 2.147886 13.017209 3.914281 43 H 3.348119 7.279105 8.621771 7.725363 5.746811 44 H 7.233331 2.096517 2.143750 12.294116 4.891555 45 H 4.093860 8.312134 9.965536 5.620251 7.048632 46 H 2.435370 6.021786 8.175332 5.638785 4.817277 47 H 5.827337 9.777656 11.616699 3.482228 8.843062 48 H 4.826259 7.940586 10.142379 3.483926 7.210595 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889889 3.056800 0.000000 15 C 1.499975 2.873251 3.846982 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.845999 4.482390 17 C 3.535979 3.650482 1.392163 3.571555 4.870061 18 C 3.659461 4.392107 5.858623 4.258249 2.213720 19 C 4.437390 4.369081 2.443070 4.857122 5.814403 20 C 4.710035 4.805339 2.431540 4.633009 6.124469 21 C 4.792802 2.523592 3.431256 5.994659 5.373553 22 C 3.902227 4.469661 6.135492 4.769063 2.429543 23 C 5.049240 5.067669 2.784220 5.160253 6.495630 24 C 4.918049 5.531521 6.989422 5.287760 3.573274 25 C 5.581920 3.463282 3.999575 6.491101 6.155238 26 C 6.147018 6.637414 8.274610 6.576699 4.716042 27 C 5.189021 5.829599 7.006410 5.292710 4.106066 28 C 7.332580 7.778763 9.374330 7.634695 5.959442 29 C 6.546996 7.099579 8.271484 6.555895 5.487784 30 C 7.508751 7.985244 9.377571 7.629874 6.286343 31 C 8.880339 9.313649 10.674636 8.927690 7.694920 32 H 1.090598 2.804993 2.629303 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165105 2.622156 34 H 2.715319 1.085590 2.893385 4.194098 3.009564 35 H 2.152047 4.156552 3.521491 1.086941 2.716863 36 H 2.163905 4.222395 2.681848 1.088718 3.431826 37 H 2.157940 4.687453 3.995974 1.088480 2.727680 38 H 3.217063 2.425612 2.680738 3.752824 3.734843 39 H 3.713654 3.897881 2.124422 3.553968 4.883447 40 H 5.155265 5.039739 3.415726 5.649818 6.464270 41 H 5.584779 5.718846 3.413953 5.321950 6.973251 42 H 4.943217 2.859524 3.755244 6.230422 5.512339 43 H 4.933971 5.326175 7.128821 5.814203 3.485580 44 H 6.436501 4.442904 4.781823 7.211750 7.010093 45 H 6.334669 6.778328 8.536363 6.903477 4.844099 46 H 4.532829 5.264307 6.169629 4.508809 3.696783 47 H 8.270930 8.662839 10.352207 8.616735 6.853836 48 H 7.006266 7.558014 8.525027 6.865026 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742378 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407103 4.184587 6.827439 4.135675 4.806585 22 C 6.628387 7.217780 1.368491 7.981923 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882771 7.712197 1.466539 9.226659 9.080716 25 C 4.524153 4.141756 7.339670 5.119418 4.773082 26 C 9.087952 9.062172 2.503222 10.448886 10.429417 27 C 8.080611 7.490818 2.473507 9.369331 8.856308 28 C 10.278257 10.049338 3.768726 11.629364 11.426800 29 C 9.395715 8.652388 3.749720 10.665842 10.004932 30 C 10.421183 9.870808 4.258878 11.732904 11.239276 31 C 11.763417 11.084565 5.685850 13.059122 12.440952 32 H 2.761758 3.825386 4.306044 3.978371 4.790940 33 H 4.117379 4.453925 3.620401 5.440109 5.704635 34 H 2.948041 4.201843 4.640100 4.234936 5.203983 35 H 4.565091 3.785437 4.040203 5.581748 4.945739 36 H 3.392021 2.932276 5.317087 4.167090 3.785122 37 H 4.566458 4.565659 4.302531 5.519611 5.515045 38 H 3.951709 2.849638 4.889361 4.998422 4.158080 39 H 3.342594 1.079652 6.516059 3.859752 2.143161 40 H 2.146629 3.858968 8.634298 1.078866 3.402497 41 H 3.828435 2.159525 8.837021 3.390982 1.079585 42 H 3.347064 4.695053 7.056094 4.011898 5.209910 43 H 7.540484 8.249444 2.209884 8.885547 9.510645 44 H 5.392267 4.655806 8.078527 5.858970 5.169125 45 H 9.207795 9.451647 2.733430 10.575125 10.796486 46 H 7.322528 6.538650 2.658011 8.563304 7.889372 47 H 11.205115 11.073955 4.641720 12.566693 12.451506 48 H 9.735461 8.736732 4.614400 10.947497 10.051554 21 22 23 24 25 21 C 0.000000 22 C 6.789138 0.000000 23 C 4.762101 8.798595 0.000000 24 C 7.882238 2.532677 9.735015 0.000000 25 C 2.086167 7.653698 5.206244 8.108710 0.000000 26 C 8.907682 3.020791 11.032398 1.398810 9.207566 27 C 8.111537 3.764151 9.684028 1.398536 7.999610 28 C 9.985982 4.400318 12.127093 2.417286 10.082427 29 C 9.280371 4.943582 10.909296 2.417778 8.988225 30 C 10.159290 5.203887 12.076005 2.792551 9.986381 31 C 11.412336 6.607491 13.340249 4.219542 11.096547 32 H 4.768276 4.222756 4.825178 5.677405 5.909049 33 H 3.240019 3.777741 6.089208 4.646090 3.879408 34 H 2.643093 4.398646 5.188976 5.923333 4.126215 35 H 6.313823 4.841996 5.709850 4.819747 6.491901 36 H 5.974140 5.788545 4.302591 6.341002 6.424102 37 H 6.864552 4.693791 5.912117 5.331233 7.509909 38 H 3.744708 5.587980 5.046301 5.588226 3.223238 39 H 4.671403 7.182129 3.363702 7.315512 4.221515 40 H 4.585877 8.498543 2.156133 9.954783 5.815716 41 H 5.639062 9.353116 2.136565 9.739181 5.283299 42 H 1.077135 6.816064 4.893442 8.224496 3.142609 43 H 7.505033 1.076258 9.765653 2.938771 8.437275 44 H 3.126886 8.501773 5.732301 8.719293 1.077002 45 H 9.007696 2.723255 11.278553 2.156183 9.526637 46 H 7.524632 4.024159 8.780419 2.138874 7.309433 47 H 10.823563 5.059515 13.114786 3.397059 10.978050 48 H 9.645346 5.881634 11.057960 3.397750 9.138338 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382063 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799707 6.115555 8.060042 7.489735 8.366106 33 H 5.697503 4.984118 6.802458 6.215308 7.030230 34 H 6.919458 6.431224 8.153832 7.742830 8.521826 35 H 6.168258 4.571779 7.093144 5.752116 6.919104 36 H 7.648411 6.265816 8.688121 7.493881 8.624600 37 H 6.513100 5.466364 7.587177 6.705882 7.675092 38 H 6.888437 5.279146 7.750002 6.355866 7.521736 39 H 8.694028 6.916204 9.573255 7.985592 9.262332 40 H 11.120178 10.203266 12.349191 11.527130 12.540358 41 H 11.113082 9.382155 12.035767 10.451000 11.738704 42 H 9.184627 8.609284 10.342396 9.833633 10.642302 43 H 2.912383 4.307190 4.245364 5.305695 5.284011 44 H 9.821019 8.469918 10.594132 9.349976 10.381493 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140646 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347449 3.321925 0.000000 34 H 9.890985 2.564454 1.773120 0.000000 35 H 8.154578 3.051489 4.236480 4.682866 0.000000 36 H 9.893350 2.504637 4.716480 4.516009 1.771004 37 H 8.972740 2.479603 4.892108 4.822743 1.768409 38 H 8.692937 4.021730 2.539359 3.480365 3.449261 39 H 10.407868 4.271544 4.487456 4.651991 3.446747 40 H 13.893076 4.515337 6.118426 4.701977 6.465966 41 H 12.875872 5.759318 6.552774 6.205847 5.491409 42 H 11.941679 4.685880 3.632955 2.541506 6.705531 43 H 6.617418 5.156687 4.593957 5.158962 5.900072 44 H 11.403787 6.843408 4.766235 5.174156 7.101240 45 H 4.570839 6.836190 5.865064 6.895728 6.652772 46 H 4.586158 5.541063 4.534958 5.966348 3.686394 47 H 2.666694 8.938639 7.669752 8.971562 8.119365 48 H 2.667234 8.011644 6.727965 8.300454 5.950359 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930616 4.789798 0.000000 39 H 3.049350 4.601051 2.388795 0.000000 40 H 4.991456 6.190286 5.969477 4.938538 0.000000 41 H 4.431849 6.197464 4.713952 2.494737 4.285381 42 H 6.209054 6.989449 4.556528 5.338190 4.226667 43 H 6.830715 5.667190 6.563004 8.233763 9.336180 44 H 7.100966 8.264490 3.740773 4.579039 6.583827 45 H 7.983021 6.760844 7.385015 9.195120 11.159220 46 H 5.409497 4.816117 4.412987 5.909714 9.447314 47 H 9.682681 8.515707 8.761901 10.623758 13.249897 48 H 7.714785 7.085902 6.473750 7.966027 11.864700 41 42 43 44 45 41 H 0.000000 42 H 6.128450 0.000000 43 H 10.391950 7.462611 0.000000 44 H 5.479777 4.155134 9.288929 0.000000 45 H 11.553206 9.164804 2.250791 10.217528 0.000000 46 H 8.368589 8.082413 4.773562 7.752286 4.281213 47 H 13.082173 11.135014 4.694807 11.497494 2.449593 48 H 10.391721 10.284607 6.323474 9.390804 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897527 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1208735657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0810509877 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000004 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2810 2618. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 483. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000640 -0.000003309 -0.000002159 2 9 0.000000385 -0.000003615 -0.000000892 3 9 0.000000183 -0.000000253 -0.000000793 4 8 -0.000000264 0.000001438 0.000000624 5 7 -0.000000496 -0.000001693 0.000002845 6 7 0.000000283 0.000000165 -0.000001412 7 7 -0.000001156 -0.000000325 0.000004053 8 7 -0.000001395 -0.000002362 0.000005082 9 7 -0.000000355 0.000005362 0.000000722 10 6 -0.000000032 -0.000000380 0.000000041 11 6 0.000000532 -0.000000654 -0.000001965 12 6 -0.000000277 -0.000001938 0.000001367 13 6 0.000000113 -0.000000327 -0.000000330 14 6 0.000000732 0.000001062 -0.000003242 15 6 0.000000399 -0.000001092 -0.000001746 16 6 0.000000281 -0.000001940 -0.000000789 17 6 -0.000000044 0.000001345 0.000000086 18 6 0.000000433 -0.000000511 -0.000001248 19 6 0.000000233 -0.000001976 -0.000000914 20 6 -0.000000016 0.000001386 -0.000000137 21 6 -0.000000744 -0.000003209 0.000003781 22 6 0.000000525 -0.000002602 -0.000001648 23 6 0.000000211 -0.000000258 -0.000000613 24 6 0.000000228 0.000000629 -0.000000850 25 6 -0.000000903 -0.000000696 0.000005355 26 6 0.000000212 0.000000034 -0.000000946 27 6 -0.000000013 0.000002502 -0.000000405 28 6 0.000000039 0.000001185 -0.000000557 29 6 -0.000000056 0.000003787 0.000000004 30 6 -0.000000016 0.000003109 -0.000000033 31 6 -0.000000451 0.000004270 0.000000456 32 1 0.000000721 -0.000001958 -0.000002536 33 1 -0.000000376 -0.000001695 0.000001677 34 1 -0.000000022 -0.000003326 0.000000765 35 1 0.000000560 0.000002288 -0.000002706 36 1 0.000000772 0.000001331 -0.000003385 37 1 0.000001098 0.000000745 -0.000004633 38 1 -0.000000497 0.000001474 0.000001936 39 1 -0.000000214 0.000002607 0.000000379 40 1 0.000000439 -0.000003267 -0.000001242 41 1 -0.000000126 0.000002693 0.000000056 42 1 -0.000000605 -0.000004497 0.000003145 43 1 0.000000544 -0.000003451 -0.000001660 44 1 -0.000001593 0.000000386 0.000006354 45 1 0.000000358 -0.000001456 -0.000001267 46 1 -0.000000041 0.000003081 -0.000000425 47 1 0.000000076 0.000000670 -0.000000525 48 1 -0.000000302 0.000005241 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006354 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000034 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 39 DE= -6.23D-11 DEPred=-3.79D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00129 0.00216 0.00307 0.00349 0.00638 Eigenvalues --- 0.00745 0.00985 0.01366 0.01399 0.01598 Eigenvalues --- 0.01787 0.01875 0.01928 0.02109 0.02120 Eigenvalues --- 0.02180 0.02185 0.02196 0.02224 0.02232 Eigenvalues --- 0.02236 0.02243 0.02256 0.02266 0.02287 Eigenvalues --- 0.02309 0.02316 0.02319 0.02333 0.02440 Eigenvalues --- 0.02511 0.02541 0.03143 0.03204 0.03997 Eigenvalues --- 0.04700 0.04921 0.05213 0.05579 0.05667 Eigenvalues --- 0.05728 0.05756 0.05994 0.06367 0.06599 Eigenvalues --- 0.07787 0.08276 0.08669 0.09395 0.12630 Eigenvalues --- 0.14763 0.15360 0.15627 0.15982 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16011 0.16015 Eigenvalues --- 0.16032 0.16057 0.16092 0.16600 0.17197 Eigenvalues --- 0.18500 0.19361 0.20716 0.21978 0.22185 Eigenvalues --- 0.22820 0.23013 0.23233 0.24014 0.24060 Eigenvalues --- 0.24419 0.24705 0.24803 0.24998 0.25119 Eigenvalues --- 0.25187 0.25775 0.25999 0.27140 0.27645 Eigenvalues --- 0.28750 0.29301 0.29736 0.30750 0.31957 Eigenvalues --- 0.32798 0.33288 0.34227 0.34813 0.34954 Eigenvalues --- 0.35010 0.35036 0.35303 0.35427 0.35905 Eigenvalues --- 0.35936 0.35967 0.35984 0.36034 0.36055 Eigenvalues --- 0.36143 0.36188 0.36401 0.36518 0.36559 Eigenvalues --- 0.37554 0.41597 0.42327 0.42955 0.43435 Eigenvalues --- 0.43747 0.45295 0.45868 0.46299 0.46521 Eigenvalues --- 0.47158 0.47346 0.47953 0.48143 0.48390 Eigenvalues --- 0.48758 0.49396 0.49682 0.51332 0.52317 Eigenvalues --- 0.53703 0.53793 0.56154 0.57581 0.61576 Eigenvalues --- 0.65357 0.66558 1.29159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.97600927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66196 0.33804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 -0.00000 0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 -0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 -0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 -0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 -0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 -0.00000 0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 0.00000 2.60831 R30 2.62305 -0.00000 -0.00000 0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 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-3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D122 3.14078 0.00000 -0.00000 0.00000 0.00000 3.14078 D123 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.071274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573168 2.602388 2 9 0 -3.555966 -0.942266 1.735043 3 9 0 -6.925342 -0.954853 -1.503803 4 8 0 -0.782273 0.312683 -1.216035 5 7 0 -2.180279 1.986192 0.808047 6 7 0 1.562385 -1.045279 0.237838 7 7 0 -1.971441 2.726868 -0.301227 8 7 0 -3.793174 3.458428 0.801939 9 7 0 8.655580 0.780409 -1.744296 10 6 0 -1.502349 -0.185902 -0.116569 11 6 0 -0.864622 -1.548210 0.272386 12 6 0 -1.373799 0.812789 1.053176 13 6 0 -2.968285 -0.396083 -0.486351 14 6 0 -0.773471 -2.475650 -0.936046 15 6 0 0.490711 -1.367168 0.889006 16 6 0 -3.929218 -0.766699 0.446880 17 6 0 -3.407850 -0.222475 -1.795839 18 6 0 2.654875 -0.936543 1.066528 19 6 0 -5.260995 -0.960859 0.140625 20 6 0 -4.735428 -0.407289 -2.156521 21 6 0 -3.275414 2.425738 1.441472 22 6 0 2.395060 -1.185977 2.386773 23 6 0 -5.638979 -0.773566 -1.176845 24 6 0 3.951078 -0.572954 0.484811 25 6 0 -2.963679 3.596884 -0.256565 26 6 0 5.120249 -0.544660 1.252214 27 6 0 4.025845 -0.245119 -0.872701 28 6 0 6.330426 -0.196245 0.684978 29 6 0 5.231514 0.103995 -1.451132 30 6 0 6.392601 0.130808 -0.673648 31 6 0 7.641069 0.489381 -1.264458 32 1 0 -1.520556 -1.988217 1.024415 33 1 0 -0.330051 1.111106 1.134375 34 1 0 -1.696951 0.379131 1.994462 35 1 0 -0.096416 -2.052503 -1.673599 36 1 0 -1.753603 -2.609439 -1.390742 37 1 0 -0.395703 -3.450306 -0.632520 38 1 0 -1.018351 1.250863 -1.305920 39 1 0 -2.679194 0.058506 -2.541332 40 1 0 -5.972367 -1.243648 0.900843 41 1 0 -5.069649 -0.271743 -3.174080 42 1 0 -3.644167 1.973899 2.347057 43 1 0 3.069482 -1.163970 3.225224 44 1 0 -3.084420 4.355391 -1.011562 45 1 0 5.089817 -0.802465 2.301325 46 1 0 3.122193 -0.267670 -1.463145 47 1 0 7.229043 -0.178155 1.284245 48 1 0 5.281159 0.356828 -2.500335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720032 4.673647 0.000000 4 O 4.523464 4.239945 6.279073 0.000000 5 N 4.942809 3.365665 6.042352 2.975225 0.000000 6 N 2.557727 5.333830 8.665045 3.074936 4.849998 7 N 5.855492 4.485495 6.288275 2.842408 1.350076 8 N 7.009347 4.504781 5.882514 4.799318 2.183792 9 N 9.330047 12.813870 15.679098 9.464191 11.197509 10 C 3.789009 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122478 6.343441 2.384345 3.809184 12 C 3.545643 2.882189 6.362572 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823411 14 C 3.953879 4.150694 6.362444 2.802369 4.992895 15 C 1.743993 4.155949 7.803421 2.978857 4.287862 16 C 5.207839 1.352592 3.580129 3.719357 3.281408 17 C 6.196306 3.606545 3.604776 2.741573 3.628410 18 C 2.534032 6.246718 9.919047 4.310992 5.655785 19 C 6.517452 2.334446 2.339708 4.849885 4.315249 20 C 7.349436 4.101414 2.349807 4.126779 4.587613 21 C 5.786418 3.392395 5.781437 4.212256 1.339309 22 C 1.710950 5.991565 10.102470 5.032063 5.786947 23 C 7.459576 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619395 11.063316 5.107039 6.651861 25 C 6.974155 4.992113 6.161874 4.057720 2.083613 26 C 4.695259 8.698731 12.363663 6.455003 7.739522 27 C 4.961884 8.047994 10.992294 4.852528 6.805853 28 C 6.066074 9.969951 13.456658 7.379929 8.786938 29 C 6.276553 9.405646 12.202995 6.021998 7.973784 30 C 6.749782 10.292097 13.387884 7.197644 8.895625 31 C 8.172932 11.679906 14.639790 8.425335 10.148625 32 H 2.789929 2.396226 6.055695 3.295273 4.034598 33 H 3.242031 3.870874 7.397705 2.523175 2.072585 34 H 3.183078 2.295501 6.430665 3.338914 2.055196 35 H 4.383789 4.981962 6.918663 2.504769 5.178041 36 H 4.821772 3.974733 5.431144 3.084283 5.112391 37 H 3.909448 4.677914 7.044331 3.827533 5.900462 38 H 5.133287 4.527335 6.308477 0.971594 2.521833 39 H 6.389696 4.478577 4.486996 2.327945 3.896566 40 H 6.934934 2.574046 2.602669 5.817251 4.982008 41 H 8.297132 5.180765 2.588447 4.749430 5.413323 42 H 5.647102 2.981000 5.845752 4.862685 2.124070 43 H 2.443400 6.794583 11.059111 6.061461 6.582269 44 H 7.928038 5.985931 6.572189 4.656735 3.121146 45 H 4.425354 8.665436 12.604216 6.935187 7.928479 46 H 4.888334 7.435139 10.071089 3.955089 6.193094 47 H 6.764522 10.821437 14.447252 8.406753 9.666773 48 H 7.096623 9.885385 12.317152 6.198111 8.323056 6 7 8 9 10 6 N 0.000000 7 N 5.196885 0.000000 8 N 7.020227 2.251859 0.000000 9 N 7.587846 10.899758 12.985630 0.000000 10 C 3.202612 2.956075 4.401440 10.332801 0.000000 11 C 2.478809 4.453131 5.824369 10.006184 1.553662 12 C 3.569085 2.419769 3.593870 10.412269 1.543442 13 C 4.633883 3.283412 4.146973 11.750779 1.526396 14 C 2.979964 5.376275 6.881314 10.008106 2.538849 15 C 1.294650 4.923411 6.453342 8.843725 2.525640 16 C 5.502637 4.074012 4.242201 12.867477 2.558222 17 C 5.432871 3.604964 4.521722 12.105156 2.540123 18 C 1.375531 6.057568 7.807888 6.845227 4.386991 19 C 6.824594 4.961425 4.703396 14.151184 3.846314 20 C 6.767749 4.572164 4.958235 13.449894 3.829258 21 C 6.074618 2.197278 1.320427 12.458124 3.520215 22 C 2.308910 6.449964 7.897875 7.754130 4.738846 23 C 7.344031 5.144958 5.023182 14.389971 4.310597 24 C 2.447436 6.825168 8.736478 5.378926 5.500121 25 C 6.502258 1.320401 1.351911 12.047948 4.057654 26 C 3.733360 7.962923 9.781440 4.820109 6.772081 27 C 2.818189 6.717643 8.812363 4.821393 5.579979 28 C 4.863641 8.856533 10.763717 3.501652 7.873687 29 C 4.199519 7.751407 9.888051 3.502529 6.870954 30 C 5.054204 8.765581 10.816673 2.586377 7.920913 31 C 6.446897 9.916376 11.992796 1.159385 9.239900 32 H 3.318488 4.918603 5.905949 10.903431 2.133194 33 H 3.005842 2.714001 4.196863 9.441275 2.149738 34 H 3.967107 3.295058 3.911308 11.014274 2.193988 35 H 2.723915 5.314274 7.082702 9.199339 2.808057 36 H 4.011813 5.450749 6.766587 10.952952 2.749577 37 H 3.221147 6.383587 7.831416 10.052897 3.485283 38 H 3.783604 2.023951 4.125052 9.695280 1.926941 39 H 5.189713 3.555157 4.896721 11.385672 2.706321 40 H 7.566466 5.763453 5.183453 15.002347 4.704787 41 H 7.498228 5.181105 5.599311 13.839553 4.699082 42 H 6.377493 3.221550 2.147886 13.017196 3.914279 43 H 3.348119 7.279106 8.621771 7.725363 5.746811 44 H 7.233328 2.096517 2.143750 12.294105 4.891554 45 H 4.093863 8.312090 9.965485 5.620250 7.048617 46 H 2.435369 6.021828 8.175372 5.638784 4.817296 47 H 5.827339 9.777616 11.616653 3.482228 8.843050 48 H 4.826259 7.940615 10.142409 3.483926 7.210608 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846003 4.482389 17 C 3.535978 3.650483 1.392163 3.571555 4.870061 18 C 3.659461 4.392101 5.858623 4.258251 2.213720 19 C 4.437391 4.369081 2.443070 4.857127 5.814403 20 C 4.710034 4.805340 2.431539 4.633010 6.124469 21 C 4.792801 2.523592 3.431254 5.994657 5.373551 22 C 3.902226 4.469658 6.135490 4.769063 2.429543 23 C 5.049240 5.067670 2.784220 5.160256 6.495629 24 C 4.918050 5.531513 6.989423 5.287764 3.573275 25 C 5.581919 3.463282 3.999576 6.491100 6.155238 26 C 6.147020 6.637390 8.274604 6.576712 4.716043 27 C 5.189021 5.829608 7.006420 5.292704 4.106067 28 C 7.332582 7.778741 9.374325 7.634707 5.959443 29 C 6.546997 7.099585 8.271492 6.555892 5.487785 30 C 7.508753 7.985236 9.377573 7.629880 6.286345 31 C 8.880341 9.313639 10.674638 8.927696 7.694921 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165103 2.622155 34 H 2.715320 1.085590 2.893386 4.194099 3.009561 35 H 2.152047 4.156550 3.521493 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680740 3.752822 3.734844 39 H 3.713652 3.897882 2.124422 3.553966 4.883448 40 H 5.155266 5.039738 3.415726 5.649824 6.464269 41 H 5.584778 5.718847 3.413953 5.321951 6.973251 42 H 4.943216 2.859524 3.755240 6.230421 5.512337 43 H 4.933971 5.326173 7.128820 5.814203 3.485580 44 H 6.436500 4.442904 4.781824 7.211749 7.010093 45 H 6.334672 6.778293 8.536351 6.903496 4.844101 46 H 4.532830 5.264334 6.169647 4.508792 3.696784 47 H 8.270932 8.662809 10.352198 8.616751 6.853837 48 H 7.006266 7.558029 8.525041 6.865018 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742379 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407100 4.184585 6.827433 4.135671 4.806583 22 C 6.628384 7.217780 1.368491 7.981919 8.490684 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882769 7.712200 1.466539 9.226658 9.080719 25 C 4.524153 4.141757 7.339665 5.119418 4.773084 26 C 9.087944 9.062169 2.503222 10.448879 10.429416 27 C 8.080618 7.490830 2.473507 9.369339 8.856320 28 C 10.278249 10.049337 3.768726 11.629359 11.426801 29 C 9.395721 8.652400 3.749720 10.665850 10.004944 30 C 10.421183 9.870814 4.258879 11.732905 11.239283 31 C 11.763417 11.084572 5.685850 13.059124 12.440959 32 H 2.761758 3.825384 4.306044 3.978370 4.790937 33 H 4.117379 4.453925 3.620394 5.440109 5.704635 34 H 2.948043 4.201844 4.640091 4.234937 5.203984 35 H 4.565095 3.785438 4.040206 5.581753 4.945743 36 H 3.392027 2.932275 5.317089 4.167097 3.785123 37 H 4.566462 4.565658 4.302534 5.519615 5.515046 38 H 3.951710 2.849640 4.889361 4.998423 4.158082 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634296 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347059 4.695049 7.056087 4.011892 5.209905 43 H 7.540480 8.249444 2.209884 8.885542 9.510645 44 H 5.392267 4.655808 8.078523 5.858970 5.169127 45 H 9.207782 9.451640 2.733431 10.575113 10.796480 46 H 7.322543 6.538669 2.658011 8.563319 7.889390 47 H 11.205104 11.073950 4.641720 12.566683 12.451503 48 H 9.735473 8.736749 4.614400 10.947510 10.051571 21 22 23 24 25 21 C 0.000000 22 C 6.789135 0.000000 23 C 4.762098 8.798593 0.000000 24 C 7.882229 2.532677 9.735016 0.000000 25 C 2.086167 7.653697 5.206245 8.108702 0.000000 26 C 8.907651 3.020790 11.032394 1.398810 9.207534 27 C 8.111551 3.764153 9.684038 1.398536 7.999628 28 C 9.985952 4.400316 12.127091 2.417286 10.082396 29 C 9.280381 4.943583 10.909306 2.417778 8.988239 30 C 10.159279 5.203887 12.076010 2.792551 9.986371 31 C 11.412324 6.607491 13.340254 4.219542 11.096535 32 H 4.768277 4.222755 4.825176 5.677405 5.909050 33 H 3.240020 3.777740 6.089207 4.646080 3.879407 34 H 2.643093 4.398639 5.188977 5.923322 4.126216 35 H 6.313821 4.841997 5.709855 4.819752 6.491899 36 H 5.974140 5.788546 4.302595 6.341006 6.424102 37 H 6.864551 4.693791 5.912120 5.331237 7.509908 38 H 3.744707 5.587983 5.046303 5.588225 3.223237 39 H 4.671402 7.182131 3.363702 7.315517 4.221517 40 H 4.585873 8.498537 2.156133 9.954781 5.815716 41 H 5.639060 9.353117 2.136565 9.739186 5.283302 42 H 1.077135 6.816059 4.893437 8.224486 3.142609 43 H 7.505031 1.076257 9.765650 2.938771 8.437276 44 H 3.126886 8.501773 5.732303 8.719286 1.077002 45 H 9.007648 2.723252 11.278544 2.156183 9.526587 46 H 7.524667 4.024162 8.780435 2.138874 7.309476 47 H 10.823520 5.059513 13.114780 3.397059 10.978005 48 H 9.645370 5.881636 11.057975 3.397750 9.138370 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115555 8.060044 7.489736 8.366107 33 H 5.697475 4.984128 6.802432 6.215313 7.030219 34 H 6.919432 6.431229 8.153808 7.742832 8.521815 35 H 6.168271 4.571774 7.093157 5.752114 6.919111 36 H 7.648423 6.265812 8.688132 7.493879 8.624605 37 H 6.513120 5.466352 7.587195 6.705875 7.675099 38 H 6.888423 5.279163 7.749989 6.355880 7.521735 39 H 8.694027 6.916218 9.573256 7.985607 9.262340 40 H 11.120170 10.203272 12.349185 11.527136 12.540358 41 H 11.113082 9.382168 12.035770 10.451014 11.738713 42 H 9.184597 8.609296 10.342367 9.833641 10.642291 43 H 2.912380 4.307192 4.245361 5.305697 5.284011 44 H 9.820987 8.469938 10.594101 9.349992 10.381484 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347436 3.321928 0.000000 34 H 9.890973 2.564458 1.773120 0.000000 35 H 8.154585 3.051489 4.236475 4.682865 0.000000 36 H 9.893356 2.504637 4.716479 4.516012 1.771004 37 H 8.972747 2.479603 4.892107 4.822745 1.768409 38 H 8.692936 4.021730 2.539356 3.480365 3.449258 39 H 10.407877 4.271541 4.487456 4.651992 3.446746 40 H 13.893076 4.515337 6.118426 4.701978 6.465972 41 H 12.875882 5.759314 6.552774 6.205848 5.491411 42 H 11.941666 4.685880 3.632957 2.541507 6.705529 43 H 6.617418 5.156685 4.593958 5.158956 5.900073 44 H 11.403776 6.843409 4.766233 5.174157 7.101237 45 H 4.570839 6.836194 5.865023 6.895691 6.652791 46 H 4.586158 5.541061 4.534988 5.966368 3.686376 47 H 2.666694 8.938642 7.669716 8.971530 8.119382 48 H 2.667234 8.011643 6.727980 8.300465 5.950351 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930613 4.789796 0.000000 39 H 3.049345 4.601048 2.388798 0.000000 40 H 4.991464 6.190292 5.969477 4.938538 0.000000 41 H 4.431849 6.197464 4.713954 2.494737 4.285381 42 H 6.209054 6.989449 4.556526 5.338187 4.226660 43 H 6.830715 5.667189 6.563008 8.233765 9.336173 44 H 7.100965 8.264488 3.740773 4.579042 6.583826 45 H 7.983039 6.760876 7.384991 9.195114 11.159207 46 H 5.409484 4.816088 4.413023 5.909735 9.447327 47 H 9.682697 8.515733 8.761881 10.623757 13.249886 48 H 7.714778 7.085884 6.473774 7.966046 11.864711 41 42 43 44 45 41 H 0.000000 42 H 6.128446 0.000000 43 H 10.391950 7.462607 0.000000 44 H 5.479779 4.155134 9.288930 0.000000 45 H 11.553202 9.164757 2.250783 10.217478 0.000000 46 H 8.368608 8.082444 4.773566 7.752333 4.281213 47 H 13.082173 11.134972 4.694803 11.497447 2.449592 48 H 10.391740 10.284628 6.323477 9.390839 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897529 0.0621765 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1210392302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0812166500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 483. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2440 870. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3017. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3130 2899. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000670 -0.000003390 -0.000002056 2 9 0.000000432 -0.000003625 -0.000000916 3 9 0.000000262 -0.000000240 -0.000000777 4 8 -0.000000163 0.000001375 0.000000590 5 7 -0.000000630 -0.000002079 0.000003064 6 7 0.000000391 0.000000244 -0.000001473 7 7 -0.000000784 0.000000064 0.000004089 8 7 -0.000000813 -0.000002285 0.000005214 9 7 -0.000000322 0.000005353 0.000000695 10 6 0.000000093 -0.000000306 -0.000000031 11 6 0.000000543 -0.000000729 -0.000001974 12 6 -0.000000216 -0.000002014 0.000001317 13 6 0.000000164 -0.000000314 -0.000000199 14 6 0.000000746 0.000001040 -0.000003270 15 6 0.000000424 -0.000001026 -0.000001726 16 6 0.000000115 -0.000001979 -0.000000684 17 6 -0.000000146 0.000001358 -0.000000107 18 6 0.000000347 -0.000000672 -0.000001293 19 6 0.000000272 -0.000001963 -0.000000945 20 6 -0.000000053 0.000001376 -0.000000124 21 6 -0.000001033 -0.000002977 0.000003626 22 6 0.000000455 -0.000002423 -0.000001647 23 6 0.000000164 -0.000000281 -0.000000607 24 6 0.000000162 0.000000655 -0.000000881 25 6 -0.000001675 -0.000000837 0.000005186 26 6 0.000000259 -0.000000016 -0.000000889 27 6 0.000000010 0.000002584 -0.000000451 28 6 0.000000096 0.000001187 -0.000000565 29 6 -0.000000099 0.000003806 0.000000019 30 6 -0.000000024 0.000003115 -0.000000071 31 6 -0.000000507 0.000004259 0.000000499 32 1 0.000000678 -0.000001944 -0.000002518 33 1 -0.000000302 -0.000001686 0.000001709 34 1 -0.000000085 -0.000003342 0.000000797 35 1 0.000000558 0.000002281 -0.000002704 36 1 0.000000757 0.000001334 -0.000003386 37 1 0.000001090 0.000000737 -0.000004620 38 1 -0.000000570 0.000001479 0.000001956 39 1 -0.000000174 0.000002635 0.000000370 40 1 0.000000455 -0.000003264 -0.000001252 41 1 -0.000000107 0.000002690 0.000000057 42 1 -0.000000539 -0.000004512 0.000003087 43 1 0.000000530 -0.000003454 -0.000001655 44 1 -0.000001527 0.000000330 0.000006384 45 1 0.000000373 -0.000001518 -0.000001263 46 1 -0.000000035 0.000003100 -0.000000409 47 1 0.000000078 0.000000612 -0.000000518 48 1 -0.000000318 0.000005259 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006384 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 0.000000187 RMS 0.000000045 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= 1.82D-12 DEPred=-1.07D-11 R=-1.70D-01 Trust test=-1.70D-01 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00150 0.00247 0.00314 0.00327 0.00625 Eigenvalues --- 0.00747 0.00985 0.01347 0.01411 0.01601 Eigenvalues --- 0.01793 0.01875 0.01927 0.02109 0.02120 Eigenvalues --- 0.02180 0.02185 0.02199 0.02226 0.02232 Eigenvalues --- 0.02235 0.02243 0.02256 0.02269 0.02287 Eigenvalues --- 0.02309 0.02316 0.02320 0.02333 0.02459 Eigenvalues --- 0.02512 0.02541 0.03144 0.03235 0.03974 Eigenvalues --- 0.04640 0.04923 0.05206 0.05580 0.05668 Eigenvalues --- 0.05735 0.05761 0.05982 0.06337 0.06599 Eigenvalues --- 0.07777 0.08297 0.08686 0.09402 0.12592 Eigenvalues --- 0.14724 0.15381 0.15626 0.15980 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16011 0.16021 Eigenvalues --- 0.16046 0.16062 0.16115 0.16660 0.17197 Eigenvalues --- 0.18541 0.19353 0.20527 0.21975 0.22209 Eigenvalues --- 0.22759 0.23005 0.23243 0.24023 0.24106 Eigenvalues --- 0.24399 0.24708 0.24853 0.25011 0.25110 Eigenvalues --- 0.25212 0.25774 0.25950 0.27111 0.27555 Eigenvalues --- 0.28781 0.29290 0.29734 0.30787 0.31841 Eigenvalues --- 0.32763 0.33253 0.34214 0.34862 0.34950 Eigenvalues --- 0.35017 0.35044 0.35307 0.35415 0.35890 Eigenvalues --- 0.35936 0.35968 0.35972 0.36029 0.36051 Eigenvalues --- 0.36137 0.36186 0.36403 0.36512 0.36555 Eigenvalues --- 0.37541 0.41679 0.42341 0.42953 0.43436 Eigenvalues --- 0.43792 0.45224 0.45688 0.46244 0.46723 Eigenvalues --- 0.47169 0.47357 0.48018 0.48139 0.48395 Eigenvalues --- 0.48673 0.49461 0.49691 0.51262 0.52340 Eigenvalues --- 0.53691 0.53792 0.56194 0.57615 0.61468 Eigenvalues --- 0.65304 0.66760 1.29234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.36904051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50138986D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 0.00000 0.00000 -0.00000 -0.00000 1.92978 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 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2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 -0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20890 A48 2.04419 0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92431 0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 0.00000 0.00000 2.06747 A61 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A62 2.13212 0.00000 0.00000 0.00000 0.00000 2.13212 A63 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 -0.00000 0.00000 0.00000 0.00000 2.12302 A68 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 -0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 0.00000 0.00000 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1.06158 -0.00000 0.00000 -0.00001 -0.00001 1.06157 D12 3.12968 -0.00000 0.00000 -0.00001 -0.00001 3.12966 D13 1.96783 0.00000 0.00000 -0.00002 -0.00002 1.96782 D14 -2.24055 0.00000 0.00000 -0.00002 -0.00002 -2.24057 D15 -0.17246 0.00000 0.00000 -0.00002 -0.00002 -0.17248 D16 -0.02138 -0.00000 0.00000 -0.00000 -0.00000 -0.02139 D17 3.12590 0.00000 0.00000 0.00000 0.00000 3.12590 D18 -3.01538 -0.00000 0.00000 0.00000 0.00000 -3.01538 D19 0.13190 0.00000 0.00000 0.00001 0.00001 0.13191 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.13031 0.00000 0.00000 0.00000 0.00000 3.13032 D22 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D23 -3.13818 -0.00000 0.00000 0.00000 0.00000 -3.13818 D24 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00413 D25 3.13205 -0.00000 0.00000 -0.00000 -0.00000 3.13205 D26 0.01740 0.00000 0.00000 0.00001 0.00001 0.01741 D27 -3.13018 0.00000 0.00000 0.00000 0.00000 -3.13018 D28 -0.00812 -0.00000 0.00000 -0.00001 -0.00001 -0.00813 D29 3.13899 0.00000 0.00000 -0.00000 -0.00000 3.13899 D30 -0.91864 0.00000 0.00000 -0.00000 -0.00000 -0.91864 D31 1.23423 -0.00000 0.00000 -0.00000 -0.00000 1.23423 D32 -2.99908 0.00000 0.00000 -0.00000 -0.00000 -2.99909 D33 -2.97987 -0.00000 0.00000 -0.00000 -0.00000 -2.97988 D34 -0.82700 -0.00000 0.00000 -0.00000 -0.00000 -0.82700 D35 1.22287 0.00000 0.00000 -0.00000 -0.00000 1.22286 D36 1.17620 -0.00000 0.00000 -0.00000 -0.00000 1.17620 D37 -2.95411 -0.00000 0.00000 -0.00000 -0.00000 -2.95412 D38 -0.90425 0.00000 0.00000 -0.00000 -0.00000 -0.90425 D39 1.28843 -0.00000 0.00000 -0.00000 -0.00000 1.28842 D40 -0.79379 -0.00000 0.00000 -0.00000 -0.00000 -0.79379 D41 -2.89761 -0.00000 0.00000 -0.00000 -0.00000 -2.89761 D42 -2.94919 0.00000 0.00000 -0.00000 -0.00000 -2.94919 D43 1.25178 0.00000 0.00000 -0.00000 -0.00000 1.25178 D44 -0.85204 0.00000 0.00000 -0.00000 -0.00000 -0.85204 D45 -0.83386 -0.00000 0.00000 -0.00000 -0.00000 -0.83386 D46 -2.91608 -0.00000 0.00000 0.00000 0.00000 -2.91608 D47 1.26329 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-0.00000 -0.00000 3.13576 D84 -0.00600 0.00000 0.00000 -0.00000 -0.00000 -0.00600 D85 0.00376 0.00000 0.00000 -0.00000 -0.00000 0.00376 D86 -3.13807 0.00000 0.00000 0.00001 0.00001 -3.13806 D87 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D88 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D89 -3.05527 0.00000 0.00000 0.00007 0.00007 -3.05520 D90 0.08617 0.00000 0.00000 0.00007 0.00007 0.08625 D91 0.08972 0.00000 0.00000 0.00008 0.00008 0.08980 D92 -3.05201 0.00000 0.00000 0.00008 0.00008 -3.05194 D93 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D95 -0.00295 0.00000 0.00000 -0.00000 -0.00000 -0.00295 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13977 D98 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D99 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D100 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13887 -0.00000 0.00000 0.00000 0.00000 -3.13887 D102 0.00939 0.00000 0.00000 0.00001 0.00001 0.00940 D103 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 0.00001 0.00001 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 -0.00001 -0.00001 3.13306 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.393998D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573165 2.602403 2 9 0 -3.555967 -0.942253 1.735050 3 9 0 -6.925338 -0.954863 -1.503803 4 8 0 -0.782269 0.312670 -1.216034 5 7 0 -2.180273 1.986198 0.808030 6 7 0 1.562383 -1.045278 0.237851 7 7 0 -1.971422 2.726870 -0.301246 8 7 0 -3.793172 3.458430 0.801892 9 7 0 8.655563 0.780433 -1.744306 10 6 0 -1.502347 -0.185906 -0.116564 11 6 0 -0.864623 -1.548212 0.272403 12 6 0 -1.373797 0.812795 1.053172 13 6 0 -2.968282 -0.396087 -0.486348 14 6 0 -0.773474 -2.475662 -0.936020 15 6 0 0.490710 -1.367166 0.889022 16 6 0 -3.929217 -0.766696 0.446885 17 6 0 -3.407845 -0.222488 -1.795838 18 6 0 2.654875 -0.936544 1.066538 19 6 0 -5.260994 -0.960858 0.140629 20 6 0 -4.735422 -0.407305 -2.156519 21 6 0 -3.275419 2.425744 1.441436 22 6 0 2.395063 -1.185977 2.386784 23 6 0 -5.638975 -0.773574 -1.176843 24 6 0 3.951076 -0.572953 0.484817 25 6 0 -2.963664 3.596881 -0.256603 26 6 0 5.120265 -0.544744 1.252195 27 6 0 4.025821 -0.245029 -0.872674 28 6 0 6.330438 -0.196324 0.684955 29 6 0 5.231486 0.104091 -1.451109 30 6 0 6.392591 0.130821 -0.673650 31 6 0 7.641055 0.489400 -1.264465 32 1 0 -1.520558 -1.988211 1.024436 33 1 0 -0.330048 1.111110 1.134369 34 1 0 -1.696952 0.379148 1.994462 35 1 0 -0.096421 -2.052521 -1.673578 36 1 0 -1.753607 -2.609455 -1.390714 37 1 0 -0.395705 -3.450315 -0.632488 38 1 0 -1.018340 1.250851 -1.305923 39 1 0 -2.679187 0.058486 -2.541331 40 1 0 -5.972367 -1.243641 0.900848 41 1 0 -5.069642 -0.271765 -3.174080 42 1 0 -3.644184 1.973909 2.347018 43 1 0 3.069487 -1.163965 3.225233 44 1 0 -3.084398 4.355385 -1.011605 45 1 0 5.089849 -0.802627 2.301288 46 1 0 3.122154 -0.267517 -1.463099 47 1 0 7.229070 -0.178302 1.284201 48 1 0 5.281113 0.356994 -2.500296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430262 0.000000 3 F 8.720037 4.673648 0.000000 4 O 4.523468 4.239944 6.279072 0.000000 5 N 4.942821 3.365669 6.042354 2.975222 0.000000 6 N 2.557727 5.333828 8.665041 3.074930 4.849992 7 N 5.855500 4.485504 6.288289 2.842408 1.350076 8 N 7.009362 4.504782 5.882503 4.799310 2.183792 9 N 9.330047 12.813861 15.679080 9.464172 11.197484 10 C 3.789015 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122476 6.343440 2.384346 3.809185 12 C 3.545654 2.882189 6.362573 2.397775 1.444774 13 C 4.969491 2.361838 4.123801 2.411106 2.823412 14 C 3.953876 4.150690 6.362440 2.802370 4.992895 15 C 1.743993 4.155949 7.803420 2.978856 4.287863 16 C 5.207845 1.352592 3.580129 3.719356 3.281411 17 C 6.196310 3.606545 3.604776 2.741572 3.628409 18 C 2.534032 6.246719 9.919045 4.310989 5.655785 19 C 6.517458 2.334447 2.339708 4.849884 4.315252 20 C 7.349440 4.101414 2.349806 4.126778 4.587613 21 C 5.786436 3.392391 5.781421 4.212248 1.339309 22 C 1.710950 5.991570 10.102472 5.032065 5.786956 23 C 7.459580 3.584201 1.339588 4.976852 4.849607 24 C 3.972344 7.619393 11.063310 5.107031 6.651854 25 C 6.974166 4.992118 6.161877 4.057714 2.083613 26 C 4.695262 8.698745 12.363667 6.455015 7.739561 27 C 4.961881 8.047972 10.992273 4.852489 6.805788 28 C 6.066077 9.969961 13.456658 7.379935 8.786965 29 C 6.276550 9.405624 12.202972 6.021961 7.973720 30 C 6.749781 10.292090 13.387871 7.197629 8.895605 31 C 8.172932 11.679898 14.639774 8.425317 10.148603 32 H 2.789928 2.396224 6.055695 3.295274 4.034599 33 H 3.242041 3.870875 7.397705 2.523174 2.072585 34 H 3.183091 2.295502 6.430665 3.338915 2.055196 35 H 4.383788 4.981957 6.918655 2.504767 5.178037 36 H 4.821769 3.974728 5.431138 3.084287 5.112392 37 H 3.909442 4.677912 7.044329 3.827533 5.900462 38 H 5.133289 4.527336 6.308482 0.971594 2.521829 39 H 6.389700 4.478577 4.486996 2.327943 3.896564 40 H 6.934940 2.574046 2.602670 5.817250 4.982013 41 H 8.297135 5.180765 2.588446 4.749429 5.413322 42 H 5.647124 2.980988 5.845724 4.862676 2.124070 43 H 2.443400 6.794589 11.059115 6.061463 6.582278 44 H 7.928048 5.985938 6.572199 4.656730 3.121147 45 H 4.425358 8.665464 12.604230 6.935215 7.928559 46 H 4.888328 7.435101 10.071057 3.955019 6.192979 47 H 6.764526 10.821456 14.447258 8.406770 9.666826 48 H 7.096619 9.885352 12.317119 6.198056 8.322957 6 7 8 9 10 6 N 0.000000 7 N 5.196874 0.000000 8 N 7.020221 2.251859 0.000000 9 N 7.587844 10.899718 12.985600 0.000000 10 C 3.202608 2.956079 4.401435 10.332787 0.000000 11 C 2.478809 4.453134 5.824365 10.006180 1.553662 12 C 3.569081 2.419770 3.593870 10.412253 1.543442 13 C 4.633880 3.283421 4.146964 11.750763 1.526395 14 C 2.979967 5.376278 6.881306 10.008108 2.538848 15 C 1.294650 4.923410 6.453342 8.843722 2.525639 16 C 5.502634 4.074023 4.242196 12.867464 2.558221 17 C 5.432867 3.604973 4.521707 12.105136 2.540122 18 C 1.375530 6.057562 7.807890 6.845226 4.386990 19 C 6.824591 4.961439 4.703390 14.151171 3.846313 20 C 6.767745 4.572176 4.958219 13.449874 3.829257 21 C 6.074614 2.197277 1.320426 12.458104 3.520208 22 C 2.308910 6.449966 7.897889 7.754130 4.738850 23 C 7.344027 5.144971 5.023170 14.389954 4.310596 24 C 2.447434 6.825152 8.736473 5.378926 5.500116 25 C 6.502248 1.320401 1.351911 12.047908 4.057652 26 C 3.733356 7.962955 9.781490 4.820109 6.772093 27 C 2.818189 6.717562 8.812289 4.821393 5.579949 28 C 4.863638 8.856553 10.763753 3.501652 7.873694 29 C 4.199518 7.751324 9.887975 3.502529 6.870925 30 C 5.054201 8.765550 10.816653 2.586377 7.920903 31 C 6.446894 9.916339 11.992770 1.159385 9.239887 32 H 3.318488 4.918608 5.905947 10.903429 2.133195 33 H 3.005836 2.713997 4.196866 9.441257 2.149737 34 H 3.967107 3.295058 3.911310 11.014263 2.193990 35 H 2.723919 5.314273 7.082690 9.199340 2.808055 36 H 4.011816 5.450757 6.766578 10.952954 2.749578 37 H 3.221149 6.383590 7.831410 10.052901 3.485283 38 H 3.783594 2.023950 4.125044 9.695250 1.926942 39 H 5.189708 3.555163 4.896705 11.385650 2.706321 40 H 7.566463 5.763467 5.183450 15.002335 4.704786 41 H 7.498223 5.181116 5.599293 13.839532 4.699082 42 H 6.377493 3.221551 2.147886 13.017185 3.914270 43 H 3.348119 7.279108 8.621787 7.725364 5.746814 44 H 7.233316 2.096517 2.143749 12.294056 4.891554 45 H 4.093857 8.312164 9.965584 5.620251 7.048645 46 H 2.435371 6.021692 8.175243 5.638785 4.817242 47 H 5.827335 9.777664 11.616723 3.482228 8.843067 48 H 4.826259 7.940491 10.142288 3.483925 7.210565 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515646 2.524658 0.000000 14 C 1.526027 3.889888 3.056799 0.000000 15 C 1.499975 2.873250 3.846981 2.481472 0.000000 16 C 3.167484 3.064727 1.389845 3.845999 4.482389 17 C 3.535978 3.650482 1.392163 3.571553 4.870061 18 C 3.659461 4.392103 5.858621 4.258251 2.213720 19 C 4.437390 4.369082 2.443070 4.857123 5.814402 20 C 4.710034 4.805339 2.431539 4.633007 6.124468 21 C 4.792797 2.523592 3.431241 5.994649 5.373552 22 C 3.902227 4.469666 6.135493 4.769061 2.429543 23 C 5.049239 5.067670 2.784220 5.160252 6.495628 24 C 4.918049 5.531510 6.989417 5.287764 3.573274 25 C 5.581918 3.463282 3.999575 6.491096 6.155236 26 C 6.147017 6.637422 8.274613 6.576692 4.716042 27 C 5.189020 5.829559 7.006393 5.292727 4.106065 28 C 7.332578 7.778763 9.374330 7.634691 5.959441 29 C 6.546995 7.099539 8.271465 6.555912 5.487783 30 C 7.508749 7.985223 9.377561 7.629880 6.286343 31 C 8.880337 9.313624 10.674624 8.927697 7.694919 32 H 1.090598 2.804996 2.629303 2.153865 2.109321 33 H 2.846182 1.088576 3.443639 4.165102 2.622154 34 H 2.715323 1.085590 2.893387 4.194101 3.009564 35 H 2.152047 4.156548 3.521488 1.086941 2.716865 36 H 2.163905 4.222396 2.681849 1.088718 3.431827 37 H 2.157940 4.687454 3.995975 1.088480 2.727679 38 H 3.217063 2.425608 2.680743 3.752824 3.734840 39 H 3.713653 3.897881 2.124422 3.553966 4.883447 40 H 5.155265 5.039739 3.415726 5.649818 6.464268 41 H 5.584778 5.718846 3.413953 5.321948 6.973250 42 H 4.943210 2.859524 3.755221 6.230410 5.512340 43 H 4.933972 5.326181 7.128824 5.814201 3.485580 44 H 6.436500 4.442904 4.781826 7.211746 7.010090 45 H 6.334667 6.778356 8.536373 6.903461 4.844098 46 H 4.532829 5.264245 6.169602 4.508839 3.696782 47 H 8.270928 8.662850 10.352210 8.616725 6.853835 48 H 7.006265 7.557958 8.525001 6.865051 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742377 0.000000 19 C 1.380261 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079894 2.420648 0.000000 21 C 3.407089 4.184568 6.827439 4.135659 4.806564 22 C 6.628388 7.217782 1.368491 7.981923 8.490686 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882766 7.712193 1.466538 9.226655 9.080712 25 C 4.524157 4.141753 7.339662 5.119424 4.773082 26 C 9.087954 9.062175 2.503222 10.448888 10.429419 27 C 8.080594 7.490803 2.473506 9.369318 8.856295 28 C 10.278255 10.049337 3.768726 11.629363 11.426799 29 C 9.395698 8.652371 3.749719 10.665827 10.004918 30 C 10.421174 9.870799 4.258878 11.732896 11.239268 31 C 11.763405 11.084554 5.685850 13.059112 12.440942 32 H 2.761758 3.825386 4.306044 3.978370 4.790939 33 H 4.117379 4.453923 3.620394 5.440110 5.704634 34 H 2.948044 4.201844 4.640096 4.234939 5.203985 35 H 4.565089 3.785432 4.040207 5.581746 4.945735 36 H 3.392022 2.932276 5.317089 4.167091 3.785122 37 H 4.566461 4.565658 4.302531 5.519614 5.515045 38 H 3.951713 2.849645 4.889354 4.998427 4.158087 39 H 3.342594 1.079652 6.516059 3.859753 2.143162 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828434 2.159525 8.837021 3.390982 1.079585 42 H 3.347038 4.695026 7.056098 4.011868 5.209878 43 H 7.540485 8.249446 2.209884 8.885547 9.510647 44 H 5.392274 4.655809 8.078517 5.858980 5.169131 45 H 9.207805 9.451656 2.733430 10.575133 10.796494 46 H 7.322503 6.538626 2.658009 8.563284 7.889352 47 H 11.205118 11.073958 4.641720 12.566695 12.451508 48 H 9.735438 8.736708 4.614399 10.947476 10.051533 21 22 23 24 25 21 C 0.000000 22 C 6.789151 0.000000 23 C 4.762081 8.798595 0.000000 24 C 7.882229 2.532677 9.735010 0.000000 25 C 2.086167 7.653704 5.206247 8.108690 0.000000 26 C 8.907700 3.020794 11.032399 1.398810 9.207575 27 C 8.111489 3.764150 9.684015 1.398536 7.999545 28 C 9.985990 4.400320 12.127092 2.417286 10.082424 29 C 9.280319 4.943581 10.909282 2.417777 8.988154 30 C 10.159266 5.203887 12.075997 2.792551 9.986341 31 C 11.412307 6.607491 13.340239 4.219541 11.096500 32 H 4.768273 4.222755 4.825177 5.677404 5.909050 33 H 3.240025 3.777748 6.089207 4.646074 3.879407 34 H 2.643095 4.398650 5.188978 5.923322 4.126217 35 H 6.313810 4.841997 5.709847 4.819753 6.491891 36 H 5.974129 5.788544 4.302590 6.341006 6.424100 37 H 6.864545 4.693785 5.912118 5.331237 7.509905 38 H 3.744698 5.587982 5.046308 5.588211 3.223231 39 H 4.671385 7.182132 3.363703 7.315509 4.221510 40 H 4.585863 8.498541 2.156134 9.954778 5.815723 41 H 5.639041 9.353118 2.136564 9.739178 5.283298 42 H 1.077135 6.816082 4.893409 8.224492 3.142609 43 H 7.505050 1.076257 9.765654 2.938771 8.437284 44 H 3.126886 8.501778 5.732311 8.719270 1.077002 45 H 9.007743 2.723259 11.278559 2.156182 9.526676 46 H 7.524555 4.024156 8.780399 2.138873 7.309336 47 H 10.823588 5.059518 13.114788 3.397059 10.978065 48 H 9.645270 5.881632 11.057940 3.397749 9.138237 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799706 6.115556 8.060040 7.489736 8.366105 33 H 5.697512 4.984068 6.802458 6.215259 7.030204 34 H 6.919464 6.431190 8.153832 7.742795 8.521807 35 H 6.168253 4.571799 7.093142 5.752135 6.919112 36 H 7.648406 6.265833 8.688118 7.493898 8.624606 37 H 6.513086 5.466391 7.587168 6.705909 7.675102 38 H 6.888440 5.279102 7.749997 6.355821 7.521711 39 H 8.694031 6.916189 9.573254 7.985575 9.262323 40 H 11.120178 10.203252 12.349190 11.527115 12.540349 41 H 11.113084 9.382144 12.035766 10.450987 11.738697 42 H 9.184651 8.609244 10.342411 9.833591 10.642287 43 H 2.912388 4.307188 4.245368 5.305693 5.284012 44 H 9.821025 8.469847 10.594126 9.349897 10.381448 45 H 1.080752 3.393686 2.125840 3.862988 3.379159 46 H 3.382621 1.079686 3.861644 2.141849 3.387870 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398980 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347420 3.321927 0.000000 34 H 9.890963 2.564460 1.773121 0.000000 35 H 8.154586 3.051489 4.236474 4.682866 0.000000 36 H 9.893357 2.504636 4.716479 4.516013 1.771004 37 H 8.972751 2.479604 4.892105 4.822748 1.768409 38 H 8.692908 4.021731 2.539351 3.480363 3.449256 39 H 10.407857 4.271543 4.487454 4.651992 3.446741 40 H 13.893065 4.515336 6.118427 4.701979 6.465964 41 H 12.875862 5.759316 6.552773 6.205849 5.491405 42 H 11.941659 4.685874 3.632966 2.541510 6.705517 43 H 6.617419 5.156686 4.593966 5.158967 5.900073 44 H 11.403733 6.843411 4.766232 5.174158 7.101230 45 H 4.570840 6.836186 5.865098 6.895753 6.652758 46 H 4.586158 5.541064 4.534882 5.966296 3.686430 47 H 2.666694 8.938637 7.669765 8.971571 8.119358 48 H 2.667234 8.011645 6.727898 8.300406 5.950386 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930620 4.789796 0.000000 39 H 3.049349 4.601049 2.388803 0.000000 40 H 4.991456 6.190289 5.969481 4.938538 0.000000 41 H 4.431848 6.197463 4.713960 2.494737 4.285381 42 H 6.209038 6.989440 4.556518 5.338166 4.226638 43 H 6.830713 5.667183 6.563006 8.233766 9.336179 44 H 7.100966 8.264487 3.740768 4.579038 6.583839 45 H 7.983007 6.760814 7.385034 9.195129 11.159227 46 H 5.409525 4.816166 4.412917 5.909688 9.447294 47 H 9.682673 8.515689 8.761906 10.623762 13.249899 48 H 7.714810 7.085942 6.473687 7.966001 11.864680 41 42 43 44 45 41 H 0.000000 42 H 6.128418 0.000000 43 H 10.391952 7.462634 0.000000 44 H 5.479782 4.155134 9.288935 0.000000 45 H 11.553213 9.164856 2.250801 10.217566 0.000000 46 H 8.368572 8.082346 4.773558 7.752183 4.281212 47 H 13.082176 11.135046 4.694812 11.497506 2.449594 48 H 10.391702 10.284542 6.323472 9.390692 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1217531612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0819305650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1456 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000677 -0.000003505 -0.000002112 2 9 0.000000337 -0.000003559 -0.000001112 3 9 0.000000245 -0.000000247 -0.000000731 4 8 -0.000000096 0.000001342 0.000000724 5 7 -0.000000749 -0.000001840 0.000002583 6 7 0.000000246 0.000000218 -0.000001494 7 7 -0.000001097 -0.000000457 0.000004092 8 7 -0.000001666 -0.000002619 0.000005054 9 7 -0.000000282 0.000005352 0.000000690 10 6 0.000000116 -0.000000171 -0.000000203 11 6 0.000000408 -0.000000546 -0.000001776 12 6 -0.000000284 -0.000001750 0.000001396 13 6 -0.000000130 -0.000000362 -0.000000184 14 6 0.000000779 0.000000884 -0.000003379 15 6 0.000000481 -0.000001028 -0.000001796 16 6 0.000000213 -0.000002057 -0.000000609 17 6 -0.000000067 0.000001321 0.000000035 18 6 0.000000239 -0.000000754 -0.000001326 19 6 0.000000630 -0.000001934 -0.000000644 20 6 0.000000033 0.000001404 -0.000000184 21 6 -0.000000416 -0.000003052 0.000004249 22 6 0.000000532 -0.000002391 -0.000001576 23 6 -0.000000062 -0.000000250 -0.000000912 24 6 0.000000319 0.000000681 -0.000000713 25 6 -0.000000757 -0.000000466 0.000005364 26 6 0.000000269 -0.000000062 -0.000000755 27 6 0.000000048 0.000002643 -0.000000752 28 6 0.000000088 0.000001158 -0.000000207 29 6 -0.000000318 0.000003733 -0.000000151 30 6 -0.000000057 0.000003125 -0.000000183 31 6 -0.000000490 0.000004298 0.000000470 32 1 0.000000705 -0.000001892 -0.000002592 33 1 -0.000000427 -0.000001638 0.000001821 34 1 -0.000000048 -0.000003408 0.000000649 35 1 0.000000588 0.000002264 -0.000002744 36 1 0.000000859 0.000001366 -0.000003319 37 1 0.000001073 0.000000771 -0.000004627 38 1 -0.000000611 0.000001392 0.000001965 39 1 -0.000000253 0.000002625 0.000000415 40 1 0.000000354 -0.000003282 -0.000001233 41 1 -0.000000128 0.000002695 0.000000001 42 1 -0.000000530 -0.000004477 0.000003025 43 1 0.000000578 -0.000003420 -0.000001618 44 1 -0.000001558 0.000000374 0.000006299 45 1 0.000000380 -0.000001429 -0.000001327 46 1 0.000000042 0.000003054 -0.000000405 47 1 0.000000103 0.000000669 -0.000000467 48 1 -0.000000321 0.000005227 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006299 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000083 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= 4.32D-11 DEPred=-2.39D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00137 0.00226 0.00302 0.00344 0.00632 Eigenvalues --- 0.00744 0.00985 0.01358 0.01409 0.01600 Eigenvalues --- 0.01794 0.01875 0.01933 0.02110 0.02120 Eigenvalues --- 0.02180 0.02186 0.02202 0.02225 0.02232 Eigenvalues --- 0.02237 0.02246 0.02256 0.02271 0.02287 Eigenvalues --- 0.02311 0.02316 0.02320 0.02333 0.02454 Eigenvalues --- 0.02510 0.02541 0.03151 0.03274 0.04001 Eigenvalues --- 0.04757 0.04922 0.05208 0.05579 0.05668 Eigenvalues --- 0.05735 0.05755 0.05991 0.06360 0.06600 Eigenvalues --- 0.07795 0.08290 0.08668 0.09385 0.12584 Eigenvalues --- 0.14794 0.15347 0.15638 0.15983 0.15994 Eigenvalues --- 0.16000 0.16001 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16069 0.16102 0.16675 0.17206 Eigenvalues --- 0.18581 0.19389 0.20783 0.21982 0.22241 Eigenvalues --- 0.22833 0.23025 0.23280 0.24036 0.24167 Eigenvalues --- 0.24415 0.24708 0.24891 0.25012 0.25128 Eigenvalues --- 0.25211 0.25746 0.25967 0.27225 0.27595 Eigenvalues --- 0.28770 0.29317 0.29740 0.30950 0.31983 Eigenvalues --- 0.32799 0.33287 0.34233 0.34904 0.34958 Eigenvalues --- 0.35039 0.35050 0.35322 0.35432 0.35914 Eigenvalues --- 0.35939 0.35973 0.35994 0.36039 0.36064 Eigenvalues --- 0.36148 0.36195 0.36412 0.36526 0.36559 Eigenvalues --- 0.37560 0.41709 0.42350 0.42954 0.43433 Eigenvalues --- 0.43761 0.45229 0.45953 0.46320 0.46576 Eigenvalues --- 0.47186 0.47375 0.48026 0.48163 0.48407 Eigenvalues --- 0.48748 0.49467 0.49790 0.51310 0.52361 Eigenvalues --- 0.53726 0.53808 0.56230 0.57605 0.61757 Eigenvalues --- 0.65331 0.66758 1.29277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-9.47201062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48018 0.51982 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 -0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 -0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 -0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 0.00000 -0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 -0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 -0.00000 0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 -0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 -0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 -0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 -0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 -0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 -0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 -0.00000 0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 -0.00000 0.00000 -0.00000 1.79131 A9 1.87188 -0.00000 -0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92138 -0.00000 -0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 -0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 -0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 0.00000 1.94762 A17 1.85409 -0.00000 -0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 -0.00000 -0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 0.00000 0.00000 0.00000 0.00000 1.88989 A25 1.95397 -0.00000 -0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 0.00000 -0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 -0.00000 0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 -0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 -0.00000 -0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 -0.00000 -0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 -0.00000 0.00000 1.89533 A36 1.98668 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.731250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573163 2.602395 2 9 0 -3.555967 -0.942262 1.735044 3 9 0 -6.925339 -0.954860 -1.503806 4 8 0 -0.782271 0.312679 -1.216034 5 7 0 -2.180280 1.986195 0.808040 6 7 0 1.562385 -1.045276 0.237844 7 7 0 -1.971439 2.726867 -0.301237 8 7 0 -3.793174 3.458432 0.801925 9 7 0 8.655575 0.780413 -1.744301 10 6 0 -1.502348 -0.185903 -0.116567 11 6 0 -0.864622 -1.548209 0.272394 12 6 0 -1.373801 0.812793 1.053175 13 6 0 -2.968284 -0.396085 -0.486351 14 6 0 -0.773470 -2.475655 -0.936033 15 6 0 0.490711 -1.367164 0.889014 16 6 0 -3.929218 -0.766699 0.446880 17 6 0 -3.407847 -0.222481 -1.795840 18 6 0 2.654875 -0.936541 1.066533 19 6 0 -5.260994 -0.960861 0.140624 20 6 0 -4.735424 -0.407298 -2.156522 21 6 0 -3.275415 2.425744 1.441462 22 6 0 2.395061 -1.185972 2.386778 23 6 0 -5.638976 -0.773572 -1.176847 24 6 0 3.951078 -0.572953 0.484813 25 6 0 -2.963678 3.596882 -0.256580 26 6 0 5.120257 -0.544700 1.252205 27 6 0 4.025835 -0.245077 -0.872689 28 6 0 6.330433 -0.196284 0.684967 29 6 0 5.231503 0.104038 -1.451122 30 6 0 6.392598 0.130811 -0.673649 31 6 0 7.641065 0.489385 -1.264462 32 1 0 -1.520556 -1.988213 1.024425 33 1 0 -0.330052 1.111110 1.134375 34 1 0 -1.696955 0.379138 1.994462 35 1 0 -0.096416 -2.052511 -1.673588 36 1 0 -1.753603 -2.609445 -1.390729 37 1 0 -0.395703 -3.450309 -0.632504 38 1 0 -1.018350 1.250858 -1.305923 39 1 0 -2.679190 0.058497 -2.541332 40 1 0 -5.972367 -1.243648 0.900842 41 1 0 -5.069645 -0.271754 -3.174082 42 1 0 -3.644169 1.973909 2.347048 43 1 0 3.069485 -1.163962 3.225229 44 1 0 -3.084419 4.355386 -1.011581 45 1 0 5.089833 -0.802542 2.301307 46 1 0 3.122176 -0.267598 -1.463124 47 1 0 7.229057 -0.178228 1.284224 48 1 0 5.281139 0.356903 -2.500318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430259 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523465 4.239945 6.279073 0.000000 5 N 4.942813 3.365667 6.042352 2.975224 0.000000 6 N 2.557727 5.333830 8.665043 3.074933 4.849997 7 N 5.855496 4.485497 6.288276 2.842408 1.350076 8 N 7.009352 4.504785 5.882517 4.799319 2.183792 9 N 9.330046 12.813868 15.679091 9.464184 11.197504 10 C 3.789012 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122476 6.343441 2.384346 3.809184 12 C 3.545647 2.882189 6.362572 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411107 2.823412 14 C 3.953878 4.150691 6.362442 2.802371 4.992895 15 C 1.743993 4.155949 7.803421 2.978856 4.287863 16 C 5.207842 1.352592 3.580129 3.719357 3.281409 17 C 6.196308 3.606545 3.604776 2.741573 3.628410 18 C 2.534032 6.246719 9.919047 4.310990 5.655787 19 C 6.517456 2.334446 2.339707 4.849885 4.315250 20 C 7.349438 4.101414 2.349807 4.126779 4.587613 21 C 5.786424 3.392398 5.781439 4.212256 1.339309 22 C 1.710950 5.991568 10.102471 5.032062 5.786951 23 C 7.459579 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619396 11.063314 5.107036 6.651861 25 C 6.974159 4.992114 6.161874 4.057719 2.083613 26 C 4.695260 8.698739 12.363665 6.455009 7.739545 27 C 4.961883 8.047985 10.992285 4.852511 6.805827 28 C 6.066075 9.969957 13.456659 7.379933 8.786956 29 C 6.276552 9.405638 12.202985 6.021982 7.973759 30 C 6.749781 10.292096 13.387878 7.197638 8.895621 31 C 8.172932 11.679904 14.639783 8.425328 10.148621 32 H 2.789929 2.396224 6.055695 3.295273 4.034597 33 H 3.242033 3.870874 7.397705 2.523176 2.072585 34 H 3.183084 2.295500 6.430663 3.338914 2.055196 35 H 4.383788 4.981960 6.918660 2.504770 5.178041 36 H 4.821771 3.974730 5.431142 3.084285 5.112391 37 H 3.909446 4.677911 7.044330 3.827534 5.900462 38 H 5.133289 4.527335 6.308476 0.971594 2.521832 39 H 6.389698 4.478577 4.486996 2.327945 3.896565 40 H 6.934938 2.574046 2.602669 5.817251 4.982010 41 H 8.297134 5.180765 2.588447 4.749430 5.413322 42 H 5.647108 2.981004 5.845754 4.862685 2.124069 43 H 2.443400 6.794587 11.059114 6.061460 6.582273 44 H 7.928042 5.985932 6.572190 4.656734 3.121146 45 H 4.425355 8.665450 12.604223 6.935200 7.928520 46 H 4.888331 7.435123 10.071075 3.955057 6.193045 47 H 6.764523 10.821447 14.447256 8.406762 9.666803 48 H 7.096621 9.885372 12.317138 6.198087 8.323016 6 7 8 9 10 6 N 0.000000 7 N 5.196883 0.000000 8 N 7.020226 2.251859 0.000000 9 N 7.587845 10.899750 12.985622 0.000000 10 C 3.202611 2.956075 4.401441 10.332796 0.000000 11 C 2.478809 4.453132 5.824369 10.006182 1.553662 12 C 3.569085 2.419770 3.593870 10.412266 1.543442 13 C 4.633882 3.283413 4.146975 11.750773 1.526396 14 C 2.979965 5.376275 6.881315 10.008105 2.538849 15 C 1.294650 4.923411 6.453343 8.843723 2.525640 16 C 5.502636 4.074013 4.242204 12.867472 2.558221 17 C 5.432869 3.604963 4.521723 12.105148 2.540123 18 C 1.375531 6.057569 7.807890 6.845226 4.386991 19 C 6.824593 4.961426 4.703399 14.151179 3.846314 20 C 6.767747 4.572164 4.958237 13.449886 3.829258 21 C 6.074618 2.197278 1.320427 12.458119 3.520216 22 C 2.308910 6.449967 7.897880 7.754129 4.738848 23 C 7.344030 5.144958 5.023185 14.389964 4.310597 24 C 2.447435 6.825167 8.736478 5.378926 5.500120 25 C 6.502256 1.320401 1.351911 12.047940 4.057654 26 C 3.733358 7.962946 9.781466 4.820108 6.772088 27 C 2.818189 6.717612 8.812333 4.821393 5.579967 28 C 4.863640 8.856551 10.763737 3.501652 7.873692 29 C 4.199519 7.751377 9.888021 3.502529 6.870942 30 C 5.054202 8.765576 10.816668 2.586377 7.920910 31 C 6.446895 9.916369 11.992790 1.159385 9.239895 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005842 2.714002 4.196863 9.441272 2.149738 34 H 3.967109 3.295058 3.911308 11.014274 2.193988 35 H 2.723915 5.314275 7.082703 9.199337 2.808058 36 H 4.011813 5.450751 6.766588 10.952951 2.749578 37 H 3.221148 6.383587 7.831417 10.052897 3.485283 38 H 3.783602 2.023951 4.125052 9.695273 1.926941 39 H 5.189711 3.555156 4.896721 11.385663 2.706321 40 H 7.566465 5.763454 5.183457 15.002343 4.704787 41 H 7.498226 5.181105 5.599312 13.839544 4.699082 42 H 6.377494 3.221550 2.147886 13.017192 3.914280 43 H 3.348119 7.279109 8.621775 7.725362 5.746812 44 H 7.233326 2.096517 2.143750 12.294094 4.891554 45 H 4.093860 8.312131 9.965533 5.620250 7.048631 46 H 2.435370 6.021771 8.175317 5.638784 4.817272 47 H 5.827337 9.777648 11.616689 3.482228 8.843059 48 H 4.826259 7.940566 10.142359 3.483925 7.210590 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056801 0.000000 15 C 1.499975 2.873250 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846001 4.482389 17 C 3.535979 3.650482 1.392163 3.571555 4.870061 18 C 3.659461 4.392104 5.858623 4.258250 2.213720 19 C 4.437390 4.369081 2.443070 4.857125 5.814403 20 C 4.710035 4.805339 2.431540 4.633009 6.124469 21 C 4.792802 2.523592 3.431255 5.994658 5.373552 22 C 3.902226 4.469662 6.135492 4.769062 2.429543 23 C 5.049240 5.067669 2.784220 5.160254 6.495629 24 C 4.918049 5.531515 6.989421 5.287763 3.573274 25 C 5.581919 3.463282 3.999575 6.491100 6.155238 26 C 6.147019 6.637408 8.274609 6.576701 4.716042 27 C 5.189021 5.829589 7.006408 5.292714 4.106066 28 C 7.332580 7.778755 9.374329 7.634698 5.959442 29 C 6.546996 7.099568 8.271481 6.555900 5.487784 30 C 7.508751 7.985234 9.377569 7.629878 6.286344 31 C 8.880339 9.313637 10.674633 8.927694 7.694920 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165104 2.622155 34 H 2.715320 1.085590 2.893385 4.194099 3.009563 35 H 2.152047 4.156550 3.521492 1.086941 2.716863 36 H 2.163905 4.222396 2.681849 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752823 3.734843 39 H 3.713653 3.897882 2.124422 3.553967 4.883447 40 H 5.155266 5.039738 3.415726 5.649821 6.464269 41 H 5.584779 5.718847 3.413953 5.321950 6.973251 42 H 4.943217 2.859524 3.755242 6.230422 5.512338 43 H 4.933971 5.326177 7.128822 5.814202 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010093 45 H 6.334669 6.778325 8.536362 6.903478 4.844099 46 H 4.532830 5.264296 6.169627 4.508814 3.696784 47 H 8.270930 8.662832 10.352205 8.616737 6.853836 48 H 7.006266 7.558000 8.525024 6.865032 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615369 6.742379 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407102 4.184586 6.827436 4.135674 4.806583 22 C 6.628386 7.217781 1.368491 7.981921 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882769 7.712198 1.466539 9.226657 9.080717 25 C 4.524154 4.141756 7.339666 5.119419 4.773083 26 C 9.087950 9.062173 2.503222 10.448884 10.429418 27 C 8.080608 7.490818 2.473507 9.369330 8.856309 28 C 10.278254 10.049338 3.768726 11.629362 11.426801 29 C 9.395712 8.652388 3.749720 10.665840 10.004933 30 C 10.421180 9.870808 4.258878 11.732902 11.239277 31 C 11.763413 11.084565 5.685850 13.059119 12.440952 32 H 2.761758 3.825385 4.306044 3.978370 4.790939 33 H 4.117379 4.453925 3.620396 5.440110 5.704636 34 H 2.948042 4.201843 4.640096 4.234936 5.203984 35 H 4.565093 3.785437 4.040205 5.581750 4.945741 36 H 3.392024 2.932276 5.317088 4.167093 3.785123 37 H 4.566460 4.565658 4.302532 5.519613 5.515046 38 H 3.951710 2.849639 4.889361 4.998422 4.158081 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634296 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347062 4.695051 7.056090 4.011895 5.209907 43 H 7.540483 8.249445 2.209884 8.885545 9.510646 44 H 5.392268 4.655807 8.078524 5.858971 5.169127 45 H 9.207793 9.451648 2.733430 10.575123 10.796487 46 H 7.322525 6.538650 2.658011 8.563303 7.889372 47 H 11.205112 11.073955 4.641720 12.566690 12.451506 48 H 9.735458 8.736731 4.614400 10.947495 10.051554 21 22 23 24 25 21 C 0.000000 22 C 6.789140 0.000000 23 C 4.762099 8.798594 0.000000 24 C 7.882231 2.532677 9.735014 0.000000 25 C 2.086167 7.653701 5.206245 8.108702 0.000000 26 C 8.907675 3.020791 11.032397 1.398810 9.207560 27 C 8.111525 3.764151 9.684028 1.398536 7.999596 28 C 9.985972 4.400318 12.127093 2.417286 10.082417 29 C 9.280356 4.943582 10.909296 2.417778 8.988208 30 C 10.159276 5.203886 12.076005 2.792551 9.986365 31 C 11.412320 6.607490 13.340248 4.219541 11.096528 32 H 4.768277 4.222755 4.825177 5.677405 5.909050 33 H 3.240020 3.777743 6.089208 4.646081 3.879408 34 H 2.643093 4.398645 5.188976 5.923326 4.126216 35 H 6.313822 4.841996 5.709852 4.819750 6.491899 36 H 5.974140 5.788545 4.302593 6.341005 6.424102 37 H 6.864552 4.693789 5.912118 5.331236 7.509908 38 H 3.744706 5.587984 5.046302 5.588223 3.223236 39 H 4.671401 7.182131 3.363702 7.315514 4.221515 40 H 4.585876 8.498540 2.156133 9.954781 5.815717 41 H 5.639061 9.353117 2.136565 9.739182 5.283300 42 H 1.077135 6.816065 4.893439 8.224488 3.142609 43 H 7.505036 1.076257 9.765652 2.938771 8.437280 44 H 3.126886 8.501776 5.732303 8.719285 1.077002 45 H 9.007693 2.723255 11.278552 2.156183 9.526634 46 H 7.524618 4.024159 8.780419 2.138874 7.309417 47 H 10.823554 5.059514 13.114785 3.397059 10.978041 48 H 9.645328 5.881634 11.057960 3.397750 9.138317 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447309 1.426991 32 H 6.799707 6.115556 8.060042 7.489736 8.366106 33 H 5.697496 4.984105 6.802449 6.215294 7.030217 34 H 6.919451 6.431215 8.153824 7.742819 8.521816 35 H 6.168260 4.571784 7.093148 5.752122 6.919109 36 H 7.648413 6.265820 8.688124 7.493886 8.624604 37 H 6.513103 5.466370 7.587181 6.705890 7.675099 38 H 6.888436 5.279140 7.749999 6.355858 7.521730 39 H 8.694030 6.916205 9.573256 7.985593 9.262333 40 H 11.120175 10.203264 12.349188 11.527128 12.540355 41 H 11.113083 9.382157 12.035769 10.451002 11.738706 42 H 9.184620 8.609273 10.342386 9.833619 10.642289 43 H 2.912383 4.307190 4.245364 5.305695 5.284010 44 H 9.821012 8.469903 10.594122 9.349957 10.381477 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347434 3.321926 0.000000 34 H 9.890973 2.564457 1.773120 0.000000 35 H 8.154583 3.051489 4.236477 4.682866 0.000000 36 H 9.893354 2.504637 4.716479 4.516011 1.771004 37 H 8.972747 2.479603 4.892107 4.822745 1.768409 38 H 8.692930 4.021730 2.539358 3.480365 3.449259 39 H 10.407868 4.271543 4.487456 4.651991 3.446746 40 H 13.893072 4.515337 6.118426 4.701977 6.465969 41 H 12.875873 5.759316 6.552774 6.205848 5.491410 42 H 11.941663 4.685881 3.632957 2.541507 6.705530 43 H 6.617418 5.156686 4.593960 5.158962 5.900072 44 H 11.403767 6.843408 4.766234 5.174157 7.101237 45 H 4.570839 6.836190 5.865061 6.895724 6.652773 46 H 4.586158 5.541063 4.534944 5.966338 3.686400 47 H 2.666694 8.938639 7.669744 8.971554 8.119368 48 H 2.667234 8.011644 6.727948 8.300442 5.950366 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930615 4.789797 0.000000 39 H 3.049348 4.601050 2.388797 0.000000 40 H 4.991460 6.190289 5.969477 4.938538 0.000000 41 H 4.431849 6.197464 4.713953 2.494737 4.285381 42 H 6.209055 6.989449 4.556526 5.338188 4.226664 43 H 6.830714 5.667187 6.563009 8.233766 9.336177 44 H 7.100965 8.264488 3.740772 4.579040 6.583828 45 H 7.983022 6.760845 7.385016 9.195122 11.159218 46 H 5.409502 4.816124 4.412978 5.909714 9.447313 47 H 9.682684 8.515710 8.761899 10.623760 13.249894 48 H 7.714791 7.085911 6.473739 7.966026 11.864698 41 42 43 44 45 41 H 0.000000 42 H 6.128447 0.000000 43 H 10.391951 7.462613 0.000000 44 H 5.479778 4.155134 9.288934 0.000000 45 H 11.553208 9.164800 2.250791 10.217526 0.000000 46 H 8.368591 8.082400 4.773562 7.752270 4.281213 47 H 13.082175 11.135005 4.694807 11.497484 2.449593 48 H 10.391723 10.284590 6.323474 9.390781 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897526 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1210969854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0812744059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1610 986. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2233. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000640 -0.000003360 -0.000002093 2 9 0.000000379 -0.000003612 -0.000000944 3 9 0.000000206 -0.000000252 -0.000000793 4 8 -0.000000233 0.000001424 0.000000626 5 7 -0.000000502 -0.000001851 0.000002919 6 7 0.000000343 0.000000166 -0.000001373 7 7 -0.000001059 -0.000000369 0.000004118 8 7 -0.000001251 -0.000002348 0.000005016 9 7 -0.000000396 0.000005341 0.000000734 10 6 -0.000000002 -0.000000356 -0.000000008 11 6 0.000000504 -0.000000653 -0.000001946 12 6 -0.000000285 -0.000001859 0.000001339 13 6 0.000000065 -0.000000335 -0.000000238 14 6 0.000000744 0.000001034 -0.000003241 15 6 0.000000446 -0.000001088 -0.000001803 16 6 0.000000240 -0.000001932 -0.000000770 17 6 -0.000000043 0.000001331 0.000000061 18 6 0.000000388 -0.000000547 -0.000001274 19 6 0.000000316 -0.000001970 -0.000000898 20 6 -0.000000030 0.000001393 -0.000000151 21 6 -0.000000711 -0.000003128 0.000003681 22 6 0.000000523 -0.000002525 -0.000001693 23 6 0.000000158 -0.000000272 -0.000000593 24 6 0.000000143 0.000000645 -0.000000883 25 6 -0.000001203 -0.000000599 0.000005411 26 6 0.000000219 -0.000000017 -0.000000939 27 6 -0.000000016 0.000002564 -0.000000401 28 6 0.000000082 0.000001180 -0.000000510 29 6 -0.000000168 0.000003775 0.000000001 30 6 -0.000000108 0.000003074 0.000000009 31 6 -0.000000242 0.000004338 0.000000367 32 1 0.000000701 -0.000001939 -0.000002546 33 1 -0.000000365 -0.000001695 0.000001700 34 1 -0.000000037 -0.000003344 0.000000751 35 1 0.000000571 0.000002292 -0.000002709 36 1 0.000000766 0.000001336 -0.000003383 37 1 0.000001096 0.000000738 -0.000004629 38 1 -0.000000513 0.000001475 0.000001925 39 1 -0.000000196 0.000002618 0.000000369 40 1 0.000000437 -0.000003264 -0.000001252 41 1 -0.000000125 0.000002694 0.000000042 42 1 -0.000000594 -0.000004513 0.000003139 43 1 0.000000543 -0.000003447 -0.000001652 44 1 -0.000001564 0.000000351 0.000006370 45 1 0.000000364 -0.000001489 -0.000001245 46 1 -0.000000024 0.000003084 -0.000000408 47 1 0.000000090 0.000000651 -0.000000525 48 1 -0.000000294 0.000005257 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006370 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000021 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 42 DE= -5.59D-11 DEPred=-2.73D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00131 0.00234 0.00310 0.00336 0.00631 Eigenvalues --- 0.00748 0.00987 0.01370 0.01399 0.01600 Eigenvalues --- 0.01792 0.01877 0.01933 0.02111 0.02120 Eigenvalues --- 0.02180 0.02186 0.02196 0.02226 0.02233 Eigenvalues --- 0.02236 0.02244 0.02256 0.02271 0.02287 Eigenvalues --- 0.02311 0.02316 0.02320 0.02333 0.02451 Eigenvalues --- 0.02511 0.02541 0.03152 0.03244 0.04005 Eigenvalues --- 0.04781 0.04924 0.05218 0.05583 0.05671 Eigenvalues --- 0.05749 0.05798 0.06000 0.06380 0.06601 Eigenvalues --- 0.07786 0.08283 0.08698 0.09391 0.12590 Eigenvalues --- 0.14760 0.15398 0.15626 0.15982 0.15994 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16025 Eigenvalues --- 0.16035 0.16062 0.16100 0.16649 0.17211 Eigenvalues --- 0.18561 0.19430 0.20545 0.21978 0.22237 Eigenvalues --- 0.22747 0.23023 0.23262 0.24013 0.24144 Eigenvalues --- 0.24406 0.24707 0.24909 0.25024 0.25105 Eigenvalues --- 0.25224 0.25705 0.25932 0.27172 0.27641 Eigenvalues --- 0.28820 0.29315 0.29742 0.30883 0.31935 Eigenvalues --- 0.32807 0.33287 0.34266 0.34919 0.34954 Eigenvalues --- 0.35036 0.35073 0.35319 0.35430 0.35917 Eigenvalues --- 0.35940 0.35977 0.35993 0.36038 0.36062 Eigenvalues --- 0.36149 0.36189 0.36419 0.36526 0.36552 Eigenvalues --- 0.37576 0.41706 0.42355 0.42957 0.43443 Eigenvalues --- 0.43873 0.45255 0.45782 0.46274 0.46653 Eigenvalues --- 0.47188 0.47383 0.48022 0.48157 0.48424 Eigenvalues --- 0.48799 0.49511 0.49822 0.51340 0.52349 Eigenvalues --- 0.53691 0.53825 0.56275 0.57619 0.61520 Eigenvalues --- 0.65347 0.66814 1.29258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.53655056D-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= 1.31385005D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 0.00000 0.00000 -0.00000 -0.00000 1.92979 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88989 0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 -0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 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0.00000 0.00000 -0.00600 D85 0.00377 -0.00000 0.00000 -0.00000 -0.00000 0.00376 D86 -3.13806 -0.00000 0.00000 0.00000 0.00000 -3.13806 D87 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D88 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D89 -3.05524 0.00000 0.00000 0.00002 0.00002 -3.05522 D90 0.08621 0.00000 0.00000 0.00002 0.00002 0.08623 D91 0.08976 0.00000 0.00000 0.00002 0.00002 0.08978 D92 -3.05198 0.00000 0.00000 0.00002 0.00002 -3.05195 D93 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D95 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D98 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D99 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D102 0.00939 0.00000 0.00000 0.00000 0.00000 0.00940 D103 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13306 0.00000 0.00000 -0.00000 -0.00000 3.13306 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.198413D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573175 2.602397 2 9 0 -3.555967 -0.942249 1.735050 3 9 0 -6.925341 -0.954856 -1.503798 4 8 0 -0.782270 0.312668 -1.216038 5 7 0 -2.180270 1.986196 0.808030 6 7 0 1.562382 -1.045279 0.237848 7 7 0 -1.971427 2.726865 -0.301249 8 7 0 -3.793163 3.458435 0.801906 9 7 0 8.655564 0.780440 -1.744298 10 6 0 -1.502347 -0.185907 -0.116568 11 6 0 -0.864624 -1.548214 0.272398 12 6 0 -1.373795 0.812793 1.053169 13 6 0 -2.968283 -0.396087 -0.486349 14 6 0 -0.773474 -2.475663 -0.936027 15 6 0 0.490709 -1.367170 0.889017 16 6 0 -3.929218 -0.766693 0.446885 17 6 0 -3.407848 -0.222489 -1.795839 18 6 0 2.654874 -0.936547 1.066535 19 6 0 -5.260995 -0.960852 0.140631 20 6 0 -4.735425 -0.407304 -2.156519 21 6 0 -3.275407 2.425748 1.441448 22 6 0 2.395062 -1.185984 2.386780 23 6 0 -5.638978 -0.773570 -1.176841 24 6 0 3.951075 -0.572954 0.484816 25 6 0 -2.963664 3.596881 -0.256597 26 6 0 5.120260 -0.544727 1.252200 27 6 0 4.025825 -0.245047 -0.872679 28 6 0 6.330434 -0.196304 0.684962 29 6 0 5.231490 0.104076 -1.451112 30 6 0 6.392591 0.130824 -0.673646 31 6 0 7.641056 0.489405 -1.264459 32 1 0 -1.520560 -1.988214 1.024430 33 1 0 -0.330045 1.111107 1.134367 34 1 0 -1.696949 0.379143 1.994459 35 1 0 -0.096417 -2.052523 -1.673582 36 1 0 -1.753606 -2.609452 -1.390723 37 1 0 -0.395710 -3.450317 -0.632494 38 1 0 -1.018346 1.250848 -1.305930 39 1 0 -2.679190 0.058483 -2.541333 40 1 0 -5.972368 -1.243633 0.900851 41 1 0 -5.069646 -0.271766 -3.174080 42 1 0 -3.644165 1.973917 2.347034 43 1 0 3.069486 -1.163975 3.225230 44 1 0 -3.084402 4.355383 -1.011600 45 1 0 5.089840 -0.802594 2.301296 46 1 0 3.122162 -0.267548 -1.463109 47 1 0 7.229061 -0.178267 1.284214 48 1 0 5.281122 0.356966 -2.500302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430262 0.000000 3 F 8.720036 4.673647 0.000000 4 O 4.523471 4.239945 6.279072 0.000000 5 N 4.942822 3.365665 6.042354 2.975223 0.000000 6 N 2.557727 5.333828 8.665042 3.074931 4.849990 7 N 5.855504 4.485496 6.288280 2.842408 1.350076 8 N 7.009362 4.504780 5.882512 4.799315 2.183792 9 N 9.330046 12.813860 15.679085 9.464174 11.197479 10 C 3.789016 2.866688 5.650183 1.405675 2.456114 11 C 2.830616 3.122478 6.343441 2.384346 3.809184 12 C 3.545656 2.882188 6.362573 2.397776 1.444774 13 C 4.969491 2.361838 4.123801 2.411106 2.823412 14 C 3.953874 4.150696 6.362444 2.802369 4.992895 15 C 1.743993 4.155949 7.803421 2.978857 4.287862 16 C 5.207845 1.352592 3.580129 3.719357 3.281409 17 C 6.196310 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246718 9.919046 4.310990 5.655783 19 C 6.517457 2.334446 2.339707 4.849885 4.315250 20 C 7.349440 4.101414 2.349807 4.126778 4.587615 21 C 5.786433 3.392392 5.781434 4.212253 1.339309 22 C 1.710950 5.991569 10.102472 5.032067 5.786955 23 C 7.459580 3.584201 1.339588 4.976852 4.849606 24 C 3.972344 7.619392 11.063312 5.107033 6.651850 25 C 6.974168 4.992112 6.161876 4.057717 2.083613 26 C 4.695260 8.698740 12.363666 6.455012 7.739548 27 C 4.961882 8.047975 10.992278 4.852496 6.805795 28 C 6.066075 9.969956 13.456658 7.379933 8.786953 29 C 6.276551 9.405627 12.202978 6.021967 7.973725 30 C 6.749781 10.292089 13.387874 7.197630 8.895601 31 C 8.172932 11.679897 14.639778 8.425319 10.148598 32 H 2.789929 2.396227 6.055694 3.295273 4.034598 33 H 3.242044 3.870874 7.397706 2.523176 2.072585 34 H 3.183092 2.295500 6.430664 3.338914 2.055196 35 H 4.383785 4.981964 6.918664 2.504769 5.178040 36 H 4.821768 3.974736 5.431144 3.084282 5.112391 37 H 3.909440 4.677915 7.044330 3.827533 5.900461 38 H 5.133295 4.527334 6.308477 0.971594 2.521831 39 H 6.389700 4.478577 4.486996 2.327944 3.896567 40 H 6.934939 2.574046 2.602669 5.817251 4.982009 41 H 8.297135 5.180765 2.588447 4.749430 5.413324 42 H 5.647118 2.980995 5.845746 4.862682 2.124070 43 H 2.443400 6.794588 11.059114 6.061465 6.582278 44 H 7.928051 5.985931 6.572193 4.656732 3.121146 45 H 4.425356 8.665456 12.604226 6.935209 7.928538 46 H 4.888329 7.435108 10.071066 3.955032 6.192998 47 H 6.764524 10.821449 14.447256 8.406765 9.666808 48 H 7.096620 9.885357 12.317128 6.198065 8.322970 6 7 8 9 10 6 N 0.000000 7 N 5.196875 0.000000 8 N 7.020219 2.251859 0.000000 9 N 7.587844 10.899720 12.985593 0.000000 10 C 3.202607 2.956075 4.401439 10.332787 0.000000 11 C 2.478809 4.453132 5.824367 10.006181 1.553662 12 C 3.569078 2.419770 3.593870 10.412248 1.543442 13 C 4.633880 3.283415 4.146971 11.750765 1.526396 14 C 2.979967 5.376275 6.881312 10.008110 2.538849 15 C 1.294650 4.923410 6.453341 8.843723 2.525640 16 C 5.502634 4.074015 4.242199 12.867465 2.558222 17 C 5.432868 3.604968 4.521720 12.105141 2.540123 18 C 1.375530 6.057564 7.807886 6.845226 4.386989 19 C 6.824592 4.961428 4.703394 14.151172 3.846314 20 C 6.767746 4.572169 4.958233 13.449879 3.829258 21 C 6.074611 2.197277 1.320427 12.458094 3.520213 22 C 2.308910 6.449970 7.897885 7.754129 4.738850 23 C 7.344029 5.144962 5.023180 14.389958 4.310597 24 C 2.447435 6.825154 8.736468 5.378926 5.500116 25 C 6.502248 1.320401 1.351911 12.047907 4.057653 26 C 3.733357 7.962948 9.781471 4.820108 6.772089 27 C 2.818190 6.717576 8.812298 4.821393 5.579953 28 C 4.863639 8.856547 10.763736 3.501652 7.873691 29 C 4.199518 7.751337 9.887982 3.502529 6.870928 30 C 5.054202 8.765552 10.816646 2.586377 7.920902 31 C 6.446895 9.916341 11.992763 1.159385 9.239887 32 H 3.318489 4.918605 5.905948 10.903430 2.133194 33 H 3.005833 2.714001 4.196864 9.441251 2.149738 34 H 3.967103 3.295058 3.911308 11.014258 2.193988 35 H 2.723916 5.314274 7.082700 9.199340 2.808058 36 H 4.011815 5.450750 6.766585 10.952954 2.749577 37 H 3.221153 6.383587 7.831414 10.052909 3.485283 38 H 3.783597 2.023950 4.125049 9.695255 1.926941 39 H 5.189708 3.555161 4.896719 11.385655 2.706321 40 H 7.566464 5.763456 5.183451 15.002336 4.704787 41 H 7.498224 5.181110 5.599309 13.839538 4.699082 42 H 6.377487 3.221550 2.147887 13.017170 3.914276 43 H 3.348119 7.279114 8.621782 7.725362 5.746815 44 H 7.233317 2.096517 2.143750 12.294058 4.891554 45 H 4.093858 8.312149 9.965556 5.620250 7.048638 46 H 2.435371 6.021717 8.175265 5.638785 4.817252 47 H 5.827336 9.777652 11.616697 3.482228 8.843061 48 H 4.826259 7.940511 10.142304 3.483925 7.210571 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846004 4.482389 17 C 3.535978 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392100 5.858621 4.258251 2.213720 19 C 4.437391 4.369081 2.443070 4.857128 5.814403 20 C 4.710034 4.805340 2.431540 4.633009 6.124469 21 C 4.792800 2.523592 3.431251 5.994656 5.373551 22 C 3.902227 4.469665 6.135494 4.769060 2.429543 23 C 5.049240 5.067670 2.784220 5.160256 6.495629 24 C 4.918049 5.531506 6.989418 5.287765 3.573274 25 C 5.581918 3.463282 3.999575 6.491098 6.155237 26 C 6.147018 6.637410 8.274610 6.576697 4.716042 27 C 5.189020 5.829563 7.006398 5.292724 4.106066 28 C 7.332579 7.778752 9.374328 7.634696 5.959442 29 C 6.546995 7.099542 8.271470 6.555910 5.487784 30 C 7.508750 7.985219 9.377563 7.629882 6.286343 31 C 8.880338 9.313619 10.674625 8.927699 7.694919 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165103 2.622154 34 H 2.715321 1.085590 2.893385 4.194100 3.009562 35 H 2.152047 4.156549 3.521494 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425610 2.680740 3.752822 3.734844 39 H 3.713651 3.897883 2.124422 3.553964 4.883447 40 H 5.155267 5.039738 3.415726 5.649825 6.464269 41 H 5.584777 5.718848 3.413953 5.321949 6.973250 42 H 4.943215 2.859524 3.755236 6.230419 5.512337 43 H 4.933972 5.326181 7.128824 5.814200 3.485580 44 H 6.436499 4.442904 4.781824 7.211747 7.010092 45 H 6.334668 6.778339 8.536368 6.903468 4.844098 46 H 4.532829 5.264258 6.169611 4.508831 3.696783 47 H 8.270929 8.662835 10.352206 8.616732 6.853835 48 H 7.006266 7.557966 8.525009 6.865047 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742378 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407096 4.184582 6.827432 4.135668 4.806580 22 C 6.628387 7.217782 1.368491 7.981922 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882766 7.712195 1.466539 9.226655 9.080714 25 C 4.524153 4.141758 7.339661 5.119419 4.773085 26 C 9.087951 9.062174 2.503222 10.448885 10.429419 27 C 8.080599 7.490809 2.473506 9.369322 8.856301 28 C 10.278253 10.049337 3.768726 11.629361 11.426800 29 C 9.395702 8.652378 3.749719 10.665831 10.004924 30 C 10.421174 9.870802 4.258878 11.732897 11.239272 31 C 11.763406 11.084558 5.685849 13.059113 12.440946 32 H 2.761758 3.825383 4.306045 3.978370 4.790936 33 H 4.117379 4.453925 3.620391 5.440110 5.704636 34 H 2.948042 4.201844 4.640091 4.234937 5.203984 35 H 4.565096 3.785438 4.040204 5.581754 4.945743 36 H 3.392028 2.932274 5.317088 4.167098 3.785122 37 H 4.566463 4.565657 4.302534 5.519616 5.515044 38 H 3.951710 2.849641 4.889359 4.998423 4.158083 39 H 3.342594 1.079652 6.516060 3.859752 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347053 4.695045 7.056087 4.011886 5.209900 43 H 7.540484 8.249447 2.209884 8.885546 9.510647 44 H 5.392268 4.655810 8.078519 5.858972 5.169130 45 H 9.207798 9.451653 2.733430 10.575127 10.796491 46 H 7.322512 6.538636 2.658010 8.563292 7.889361 47 H 11.205114 11.073957 4.641720 12.566691 12.451508 48 H 9.735444 8.736717 4.614399 10.947483 10.051542 21 22 23 24 25 21 C 0.000000 22 C 6.789145 0.000000 23 C 4.762095 8.798595 0.000000 24 C 7.882221 2.532677 9.735012 0.000000 25 C 2.086167 7.653704 5.206246 8.108689 0.000000 26 C 8.907680 3.020792 11.032398 1.398810 9.207563 27 C 8.111493 3.764150 9.684021 1.398536 7.999558 28 C 9.985970 4.400318 12.127092 2.417286 10.082413 29 C 9.280322 4.943581 10.909288 2.417777 8.988166 30 C 10.159256 5.203886 12.076000 2.792550 9.986341 31 C 11.412297 6.607490 13.340243 4.219541 11.096499 32 H 4.768276 4.222755 4.825176 5.677405 5.909050 33 H 3.240021 3.777747 6.089208 4.646070 3.879408 34 H 2.643093 4.398647 5.188977 5.923317 4.126216 35 H 6.313819 4.841993 5.709856 4.819751 6.491897 36 H 5.974138 5.788543 4.302595 6.341006 6.424100 37 H 6.864550 4.693786 5.912119 5.331242 7.509907 38 H 3.744704 5.587988 5.046303 5.588216 3.223234 39 H 4.671399 7.182133 3.363702 7.315511 4.221518 40 H 4.585870 8.498541 2.156133 9.954779 5.815717 41 H 5.639058 9.353118 2.136565 9.739180 5.283304 42 H 1.077135 6.816070 4.893431 8.224480 3.142609 43 H 7.505043 1.076257 9.765653 2.938771 8.437285 44 H 3.126886 8.501780 5.732305 8.719272 1.077002 45 H 9.007714 2.723257 11.278556 2.156182 9.526655 46 H 7.524572 4.024158 8.780408 2.138874 7.309361 47 H 10.823561 5.059516 13.114786 3.397059 10.978046 48 H 9.645281 5.881633 11.057949 3.397750 9.138258 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799707 6.115557 8.060042 7.489737 8.366106 33 H 5.697499 4.984074 6.802446 6.215263 7.030199 34 H 6.919452 6.431192 8.153821 7.742796 8.521802 35 H 6.168255 4.571794 7.093144 5.752131 6.919111 36 H 7.648409 6.265828 8.688121 7.493894 8.624606 37 H 6.513098 5.466390 7.587180 6.705910 7.675109 38 H 6.888439 5.279116 7.749997 6.355833 7.521716 39 H 8.694031 6.916196 9.573255 7.985582 9.262327 40 H 11.120176 10.203257 12.349187 11.527120 12.540350 41 H 11.113084 9.382150 12.035768 10.450994 11.738702 42 H 9.184626 8.609245 10.342386 9.833589 10.642272 43 H 2.912385 4.307188 4.245365 5.305694 5.284010 44 H 9.821015 8.469863 10.594117 9.349912 10.381450 45 H 1.080751 3.393687 2.125840 3.862989 3.379158 46 H 3.382621 1.079686 3.861644 2.141849 3.387870 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347414 3.321927 0.000000 34 H 9.890957 2.564459 1.773120 0.000000 35 H 8.154586 3.051489 4.236475 4.682866 0.000000 36 H 9.893358 2.504637 4.716478 4.516012 1.771004 37 H 8.972758 2.479603 4.892106 4.822745 1.768409 38 H 8.692913 4.021731 2.539357 3.480364 3.449258 39 H 10.407861 4.271540 4.487457 4.651992 3.446745 40 H 13.893066 4.515337 6.118426 4.701977 6.465973 41 H 12.875868 5.759313 6.552775 6.205849 5.491411 42 H 11.941644 4.685879 3.632959 2.541507 6.705527 43 H 6.617418 5.156686 4.593966 5.158965 5.900069 44 H 11.403735 6.843409 4.766234 5.174157 7.101235 45 H 4.570839 6.836188 5.865078 6.895735 6.652762 46 H 4.586158 5.541065 4.534898 5.966306 3.686419 47 H 2.666694 8.938639 7.669748 8.971556 8.119361 48 H 2.667234 8.011646 6.727907 8.300412 5.950380 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930613 4.789796 0.000000 39 H 3.049342 4.601046 2.388799 0.000000 40 H 4.991465 6.190292 5.969477 4.938538 0.000000 41 H 4.431846 6.197461 4.713955 2.494737 4.285381 42 H 6.209051 6.989447 4.556523 5.338183 4.226654 43 H 6.830713 5.667184 6.563014 8.233768 9.336178 44 H 7.100964 8.264487 3.740770 4.579043 6.583828 45 H 7.983013 6.760830 7.385028 9.195126 11.159221 46 H 5.409516 4.816156 4.412939 5.909699 9.447302 47 H 9.682678 8.515704 8.761902 10.623762 13.249895 48 H 7.714804 7.085939 6.473703 7.966011 11.864686 41 42 43 44 45 41 H 0.000000 42 H 6.128441 0.000000 43 H 10.391952 7.462620 0.000000 44 H 5.479783 4.155134 9.288939 0.000000 45 H 11.553211 9.164821 2.250796 10.217547 0.000000 46 H 8.368581 8.082359 4.773560 7.752212 4.281212 47 H 13.082176 11.135014 4.694809 11.497490 2.449593 48 H 10.391712 10.284548 6.323473 9.390717 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1215393418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0817167569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3046 1958. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2711 41. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000638 -0.000003380 -0.000002071 2 9 0.000000401 -0.000003615 -0.000000994 3 9 0.000000173 -0.000000254 -0.000000803 4 8 -0.000000179 0.000001419 0.000000607 5 7 -0.000000812 -0.000001808 0.000002983 6 7 0.000000309 0.000000232 -0.000001397 7 7 -0.000000892 -0.000000133 0.000004081 8 7 -0.000001124 -0.000002367 0.000005275 9 7 -0.000000456 0.000005308 0.000000764 10 6 0.000000032 -0.000000366 -0.000000058 11 6 0.000000492 -0.000000649 -0.000001945 12 6 -0.000000225 -0.000001983 0.000001354 13 6 0.000000057 -0.000000335 -0.000000243 14 6 0.000000754 0.000001021 -0.000003255 15 6 0.000000539 -0.000001073 -0.000001807 16 6 0.000000297 -0.000001960 -0.000000676 17 6 -0.000000065 0.000001352 0.000000021 18 6 0.000000332 -0.000000634 -0.000001360 19 6 0.000000275 -0.000001983 -0.000000883 20 6 0.000000001 0.000001403 -0.000000173 21 6 -0.000000746 -0.000003175 0.000003771 22 6 0.000000472 -0.000002480 -0.000001617 23 6 0.000000178 -0.000000267 -0.000000625 24 6 0.000000204 0.000000669 -0.000000871 25 6 -0.000001280 -0.000000754 0.000005154 26 6 0.000000171 -0.000000011 -0.000000886 27 6 -0.000000011 0.000002545 -0.000000410 28 6 0.000000039 0.000001163 -0.000000317 29 6 -0.000000276 0.000003741 -0.000000105 30 6 -0.000000212 0.000003066 -0.000000039 31 6 0.000000001 0.000004415 0.000000254 32 1 0.000000690 -0.000001923 -0.000002530 33 1 -0.000000343 -0.000001687 0.000001703 34 1 -0.000000067 -0.000003352 0.000000783 35 1 0.000000558 0.000002282 -0.000002704 36 1 0.000000768 0.000001335 -0.000003382 37 1 0.000001092 0.000000745 -0.000004628 38 1 -0.000000535 0.000001459 0.000001945 39 1 -0.000000212 0.000002624 0.000000380 40 1 0.000000436 -0.000003276 -0.000001239 41 1 -0.000000122 0.000002696 0.000000056 42 1 -0.000000552 -0.000004460 0.000003045 43 1 0.000000539 -0.000003439 -0.000001635 44 1 -0.000001562 0.000000377 0.000006357 45 1 0.000000376 -0.000001444 -0.000001278 46 1 -0.000000011 0.000003052 -0.000000417 47 1 0.000000134 0.000000682 -0.000000499 48 1 -0.000000276 0.000005220 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006357 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000052 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 43 DE= 4.14D-11 DEPred=-2.20D-12 R=-1.88D+01 Trust test=-1.88D+01 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00130 0.00222 0.00300 0.00368 0.00632 Eigenvalues --- 0.00749 0.00985 0.01366 0.01418 0.01598 Eigenvalues --- 0.01793 0.01878 0.01930 0.02110 0.02120 Eigenvalues --- 0.02180 0.02186 0.02200 0.02226 0.02233 Eigenvalues --- 0.02236 0.02244 0.02256 0.02271 0.02287 Eigenvalues --- 0.02311 0.02317 0.02320 0.02333 0.02452 Eigenvalues --- 0.02510 0.02541 0.03158 0.03251 0.04005 Eigenvalues --- 0.04743 0.04924 0.05220 0.05583 0.05671 Eigenvalues --- 0.05748 0.05779 0.06003 0.06394 0.06601 Eigenvalues --- 0.07793 0.08281 0.08708 0.09375 0.12586 Eigenvalues --- 0.14755 0.15378 0.15626 0.15984 0.15995 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16021 Eigenvalues --- 0.16032 0.16059 0.16099 0.16632 0.17225 Eigenvalues --- 0.18566 0.19421 0.20593 0.21975 0.22202 Eigenvalues --- 0.22788 0.23034 0.23230 0.24048 0.24083 Eigenvalues --- 0.24409 0.24722 0.24880 0.25007 0.25107 Eigenvalues --- 0.25236 0.25728 0.25937 0.27202 0.27712 Eigenvalues --- 0.28824 0.29358 0.29747 0.30900 0.31979 Eigenvalues --- 0.32833 0.33260 0.34284 0.34925 0.34952 Eigenvalues --- 0.35031 0.35079 0.35318 0.35436 0.35912 Eigenvalues --- 0.35938 0.35977 0.35989 0.36042 0.36065 Eigenvalues --- 0.36139 0.36187 0.36416 0.36527 0.36554 Eigenvalues --- 0.37516 0.41703 0.42358 0.42956 0.43428 Eigenvalues --- 0.43850 0.45273 0.45829 0.46291 0.46630 Eigenvalues --- 0.47198 0.47405 0.48036 0.48151 0.48437 Eigenvalues --- 0.48751 0.49438 0.49839 0.51344 0.52430 Eigenvalues --- 0.53686 0.53842 0.56206 0.57638 0.61595 Eigenvalues --- 0.65346 0.66850 1.29299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.06267604D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12111 0.87889 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 0.00000 2.73023 R9 2.53093 -0.00000 -0.00000 0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 -0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 -0.00000 0.00000 -0.00000 2.93600 R17 2.91668 0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 -0.00000 0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 0.00000 2.60831 R30 2.62305 -0.00000 -0.00000 0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 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1.89533 A36 1.98668 0.00000 0.00000 -0.00000 0.00000 1.98668 A37 2.11773 -0.00000 -0.00000 0.00000 -0.00000 2.11773 A38 2.17876 -0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 0.00000 2.07522 A40 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 -0.00000 -0.00000 0.00000 -0.00000 2.15992 A42 2.12916 0.00000 -0.00000 0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 -0.00000 0.00000 2.05878 A44 2.09523 -0.00000 -0.00000 0.00000 -0.00000 2.09523 A45 1.99985 0.00000 -0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 -0.00000 0.00000 2.07443 A47 2.20889 0.00000 -0.00000 0.00000 -0.00000 2.20889 A48 2.04419 -0.00000 -0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 0.00000 -0.00000 0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 -0.00000 -0.00000 0.00000 -0.00000 2.06729 A52 2.12268 0.00000 -0.00000 0.00000 0.00000 2.12268 A53 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 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0.00000 2.10843 A73 2.07280 -0.00000 0.00000 -0.00000 0.00000 2.07280 A74 2.10196 -0.00000 -0.00000 0.00000 -0.00000 2.10196 A75 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 0.00000 -0.00000 0.00000 -0.00000 2.10048 A77 2.09199 -0.00000 0.00000 -0.00000 0.00000 2.09199 A78 2.09065 -0.00000 -0.00000 0.00000 0.00000 2.09065 A79 2.10093 0.00000 -0.00000 0.00000 -0.00000 2.10093 A80 2.09160 -0.00000 0.00000 -0.00000 0.00000 2.09160 A81 2.09312 -0.00000 -0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 0.00000 -0.00000 0.00000 0.00000 2.09413 A83 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 0.00000 0.00000 -0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 -0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 -0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 -0.00000 0.00000 -0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 -0.00000 0.00000 3.13680 D5 -2.88293 0.00000 -0.00000 0.00000 0.00000 -2.88293 D6 -0.80604 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0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D98 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D99 -0.00167 0.00000 -0.00000 0.00000 0.00000 -0.00167 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13887 -0.00000 -0.00000 0.00000 -0.00000 -3.13887 D102 0.00940 -0.00000 -0.00000 0.00000 -0.00000 0.00940 D103 0.00287 0.00000 -0.00000 0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 -0.00000 -0.00000 -0.00000 -3.13205 D105 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D107 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D111 3.13306 -0.00000 0.00000 0.00000 0.00000 3.13306 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 -0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D122 3.14078 0.00000 -0.00000 0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 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 0.000014 0.000004 NO Predicted change in Energy=-1.541246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573167 2.602396 2 9 0 -3.555967 -0.942259 1.735046 3 9 0 -6.925340 -0.954857 -1.503804 4 8 0 -0.782270 0.312676 -1.216034 5 7 0 -2.180277 1.986195 0.808038 6 7 0 1.562384 -1.045278 0.237845 7 7 0 -1.971434 2.726867 -0.301238 8 7 0 -3.793171 3.458431 0.801918 9 7 0 8.655571 0.780422 -1.744301 10 6 0 -1.502347 -0.185904 -0.116567 11 6 0 -0.864622 -1.548211 0.272395 12 6 0 -1.373799 0.812792 1.053174 13 6 0 -2.968284 -0.396085 -0.486350 14 6 0 -0.773472 -2.475657 -0.936032 15 6 0 0.490710 -1.367167 0.889015 16 6 0 -3.929218 -0.766697 0.446882 17 6 0 -3.407847 -0.222482 -1.795839 18 6 0 2.654875 -0.936544 1.066534 19 6 0 -5.260994 -0.960858 0.140625 20 6 0 -4.735424 -0.407298 -2.156521 21 6 0 -3.275414 2.425744 1.441457 22 6 0 2.395062 -1.185977 2.386779 23 6 0 -5.638977 -0.773570 -1.176846 24 6 0 3.951077 -0.572953 0.484814 25 6 0 -2.963672 3.596882 -0.256584 26 6 0 5.120257 -0.544704 1.252204 27 6 0 4.025832 -0.245072 -0.872687 28 6 0 6.330432 -0.196286 0.684966 29 6 0 5.231499 0.104045 -1.451120 30 6 0 6.392595 0.130815 -0.673649 31 6 0 7.641062 0.489391 -1.264462 32 1 0 -1.520557 -1.988214 1.024426 33 1 0 -0.330050 1.111108 1.134374 34 1 0 -1.696954 0.379139 1.994461 35 1 0 -0.096417 -2.052514 -1.673587 36 1 0 -1.753604 -2.609447 -1.390727 37 1 0 -0.395705 -3.450311 -0.632502 38 1 0 -1.018347 1.250856 -1.305923 39 1 0 -2.679190 0.058495 -2.541332 40 1 0 -5.972367 -1.243644 0.900844 41 1 0 -5.069645 -0.271755 -3.174081 42 1 0 -3.644171 1.973909 2.347042 43 1 0 3.069485 -1.163967 3.225229 44 1 0 -3.084411 4.355386 -1.011585 45 1 0 5.089834 -0.802550 2.301305 46 1 0 3.122173 -0.267590 -1.463121 47 1 0 7.229057 -0.178232 1.284222 48 1 0 5.281135 0.356915 -2.500315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430260 0.000000 3 F 8.720036 4.673647 0.000000 4 O 4.523467 4.239945 6.279073 0.000000 5 N 4.942816 3.365667 6.042353 2.975224 0.000000 6 N 2.557727 5.333830 8.665043 3.074932 4.849995 7 N 5.855497 4.485498 6.288279 2.842408 1.350076 8 N 7.009355 4.504783 5.882512 4.799316 2.183792 9 N 9.330047 12.813866 15.679088 9.464180 11.197496 10 C 3.789013 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122477 6.343441 2.384345 3.809184 12 C 3.545650 2.882189 6.362572 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411107 2.823412 14 C 3.953877 4.150692 6.362443 2.802370 4.992895 15 C 1.743993 4.155949 7.803421 2.978856 4.287862 16 C 5.207843 1.352592 3.580129 3.719357 3.281409 17 C 6.196309 3.606545 3.604776 2.741573 3.628410 18 C 2.534032 6.246719 9.919047 4.310990 5.655786 19 C 6.517457 2.334446 2.339707 4.849885 4.315250 20 C 7.349439 4.101414 2.349807 4.126779 4.587614 21 C 5.786427 3.392396 5.781435 4.212254 1.339309 22 C 1.710950 5.991569 10.102472 5.032063 5.786952 23 C 7.459580 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619395 11.063313 5.107034 6.651858 25 C 6.974161 4.992115 6.161875 4.057718 2.083613 26 C 4.695260 8.698739 12.363665 6.455008 7.739543 27 C 4.961882 8.047983 10.992283 4.852507 6.805819 28 C 6.066075 9.969957 13.456658 7.379931 8.786953 29 C 6.276551 9.405635 12.202982 6.021978 7.973751 30 C 6.749781 10.292094 13.387877 7.197635 8.895615 31 C 8.172932 11.679903 14.639781 8.425324 10.148614 32 H 2.789929 2.396225 6.055695 3.295273 4.034598 33 H 3.242036 3.870874 7.397705 2.523176 2.072585 34 H 3.183087 2.295500 6.430663 3.338914 2.055196 35 H 4.383787 4.981961 6.918661 2.504770 5.178041 36 H 4.821770 3.974731 5.431142 3.084284 5.112391 37 H 3.909444 4.677912 7.044330 3.827534 5.900462 38 H 5.133290 4.527335 6.308477 0.971594 2.521832 39 H 6.389699 4.478577 4.486996 2.327944 3.896565 40 H 6.934939 2.574046 2.602669 5.817251 4.982010 41 H 8.297135 5.180765 2.588447 4.749430 5.413323 42 H 5.647112 2.980999 5.845747 4.862683 2.124070 43 H 2.443400 6.794588 11.059114 6.061461 6.582274 44 H 7.928044 5.985933 6.572192 4.656733 3.121146 45 H 4.425356 8.665451 12.604224 6.935201 7.928521 46 H 4.888331 7.435120 10.071072 3.955052 6.193035 47 H 6.764524 10.821447 14.447255 8.406761 9.666801 48 H 7.096621 9.885368 12.317134 6.198081 8.323005 6 7 8 9 10 6 N 0.000000 7 N 5.196880 0.000000 8 N 7.020224 2.251859 0.000000 9 N 7.587845 10.899739 12.985613 0.000000 10 C 3.202610 2.956076 4.401439 10.332793 0.000000 11 C 2.478809 4.453132 5.824368 10.006182 1.553662 12 C 3.569083 2.419770 3.593870 10.412261 1.543442 13 C 4.633881 3.283414 4.146972 11.750770 1.526396 14 C 2.979965 5.376275 6.881313 10.008107 2.538849 15 C 1.294650 4.923411 6.453342 8.843723 2.525640 16 C 5.502635 4.074015 4.242201 12.867470 2.558222 17 C 5.432869 3.604966 4.521719 12.105145 2.540123 18 C 1.375530 6.057567 7.807889 6.845226 4.386990 19 C 6.824593 4.961429 4.703396 14.151177 3.846314 20 C 6.767747 4.572167 4.958232 13.449883 3.829258 21 C 6.074616 2.197277 1.320427 12.458112 3.520214 22 C 2.308910 6.449966 7.897882 7.754129 4.738848 23 C 7.344029 5.144961 5.023180 14.389962 4.310597 24 C 2.447435 6.825161 8.736475 5.378926 5.500118 25 C 6.502253 1.320401 1.351911 12.047928 4.057653 26 C 3.733358 7.962942 9.781465 4.820109 6.772087 27 C 2.818189 6.717602 8.812324 4.821393 5.579963 28 C 4.863640 8.856546 10.763735 3.501652 7.873690 29 C 4.199518 7.751365 9.888011 3.502529 6.870938 30 C 5.054202 8.765567 10.816662 2.586377 7.920907 31 C 6.446895 9.916358 11.992781 1.159385 9.239893 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005839 2.714001 4.196863 9.441266 2.149738 34 H 3.967108 3.295058 3.911308 11.014270 2.193988 35 H 2.723916 5.314275 7.082700 9.199338 2.808057 36 H 4.011814 5.450751 6.766585 10.952952 2.749578 37 H 3.221149 6.383588 7.831415 10.052901 3.485283 38 H 3.783600 2.023951 4.125050 9.695266 1.926941 39 H 5.189710 3.555158 4.896718 11.385660 2.706321 40 H 7.566465 5.763456 5.183453 15.002340 4.704787 41 H 7.498225 5.181108 5.599308 13.839541 4.699082 42 H 6.377493 3.221550 2.147887 13.017187 3.914277 43 H 3.348119 7.279109 8.621778 7.725363 5.746813 44 H 7.233322 2.096517 2.143750 12.294081 4.891554 45 H 4.093860 8.312131 9.965536 5.620250 7.048632 46 H 2.435370 6.021758 8.175306 5.638785 4.817268 47 H 5.827337 9.777643 11.616688 3.482228 8.843059 48 H 4.826259 7.940552 10.142346 3.483925 7.210585 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056801 0.000000 15 C 1.499975 2.873250 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846002 4.482389 17 C 3.535978 3.650482 1.392163 3.571555 4.870061 18 C 3.659461 4.392103 5.858622 4.258251 2.213720 19 C 4.437390 4.369081 2.443070 4.857125 5.814403 20 C 4.710035 4.805340 2.431540 4.633009 6.124469 21 C 4.792801 2.523592 3.431252 5.994656 5.373552 22 C 3.902227 4.469663 6.135493 4.769062 2.429543 23 C 5.049240 5.067670 2.784220 5.160255 6.495629 24 C 4.918049 5.531512 6.989420 5.287763 3.573274 25 C 5.581919 3.463282 3.999576 6.491099 6.155237 26 C 6.147018 6.637407 8.274609 6.576701 4.716042 27 C 5.189020 5.829583 7.006406 5.292716 4.106066 28 C 7.332580 7.778753 9.374328 7.634698 5.959442 29 C 6.546996 7.099562 8.271478 6.555902 5.487784 30 C 7.508751 7.985230 9.377567 7.629879 6.286343 31 C 8.880339 9.313632 10.674630 8.927696 7.694920 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165104 2.622155 34 H 2.715321 1.085590 2.893385 4.194099 3.009563 35 H 2.152047 4.156550 3.521492 1.086941 2.716863 36 H 2.163905 4.222396 2.681849 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680740 3.752823 3.734843 39 H 3.713653 3.897882 2.124422 3.553966 4.883447 40 H 5.155266 5.039738 3.415726 5.649822 6.464269 41 H 5.584779 5.718847 3.413953 5.321950 6.973251 42 H 4.943215 2.859524 3.755237 6.230419 5.512338 43 H 4.933971 5.326178 7.128823 5.814201 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334669 6.778327 8.536363 6.903477 4.844099 46 H 4.532829 5.264288 6.169623 4.508817 3.696783 47 H 8.270930 8.662831 10.352204 8.616737 6.853836 48 H 7.006266 7.557992 8.525020 6.865035 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742378 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407099 4.184582 6.827435 4.135670 4.806579 22 C 6.628387 7.217781 1.368491 7.981922 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882768 7.712196 1.466539 9.226657 9.080715 25 C 4.524154 4.141756 7.339664 5.119420 4.773083 26 C 9.087950 9.062172 2.503222 10.448884 10.429417 27 C 8.080606 7.490815 2.473507 9.369328 8.856306 28 C 10.278253 10.049337 3.768726 11.629362 11.426800 29 C 9.395709 8.652384 3.749720 10.665838 10.004930 30 C 10.421178 9.870806 4.258878 11.732900 11.239275 31 C 11.763411 11.084562 5.685850 13.059117 12.440949 32 H 2.761758 3.825385 4.306044 3.978371 4.790938 33 H 4.117379 4.453925 3.620395 5.440110 5.704636 34 H 2.948042 4.201843 4.640095 4.234936 5.203983 35 H 4.565094 3.785437 4.040205 5.581751 4.945741 36 H 3.392025 2.932275 5.317088 4.167094 3.785123 37 H 4.566461 4.565658 4.302533 5.519614 5.515045 38 H 3.951710 2.849641 4.889359 4.998423 4.158082 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634296 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347056 4.695045 7.056091 4.011888 5.209900 43 H 7.540483 8.249446 2.209884 8.885546 9.510646 44 H 5.392269 4.655808 8.078521 5.858973 5.169128 45 H 9.207794 9.451648 2.733430 10.575124 10.796487 46 H 7.322522 6.538646 2.658011 8.563300 7.889369 47 H 11.205112 11.073954 4.641720 12.566690 12.451505 48 H 9.735454 8.736727 4.614400 10.947492 10.051550 21 22 23 24 25 21 C 0.000000 22 C 6.789142 0.000000 23 C 4.762095 8.798595 0.000000 24 C 7.882228 2.532677 9.735013 0.000000 25 C 2.086167 7.653701 5.206246 8.108696 0.000000 26 C 8.907675 3.020792 11.032397 1.398810 9.207557 27 C 8.111518 3.764151 9.684026 1.398536 7.999586 28 C 9.985970 4.400318 12.127092 2.417286 10.082412 29 C 9.280348 4.943582 10.909293 2.417778 8.988196 30 C 10.159270 5.203887 12.076003 2.792551 9.986356 31 C 11.412313 6.607490 13.340246 4.219541 11.096517 32 H 4.768276 4.222755 4.825177 5.677405 5.909050 33 H 3.240021 3.777744 6.089208 4.646078 3.879408 34 H 2.643093 4.398646 5.188976 5.923324 4.126216 35 H 6.313820 4.841995 5.709853 4.819751 6.491898 36 H 5.974138 5.788544 4.302593 6.341005 6.424101 37 H 6.864550 4.693788 5.912118 5.331238 7.509907 38 H 3.744704 5.587984 5.046303 5.588220 3.223235 39 H 4.671398 7.182131 3.363702 7.315512 4.221515 40 H 4.585872 8.498541 2.156133 9.954780 5.815718 41 H 5.639057 9.353117 2.136565 9.739181 5.283301 42 H 1.077135 6.816068 4.893432 8.224487 3.142609 43 H 7.505039 1.076257 9.765653 2.938771 8.437280 44 H 3.126886 8.501776 5.732305 8.719279 1.077002 45 H 9.007696 2.723255 11.278553 2.156183 9.526635 46 H 7.524609 4.024159 8.780416 2.138874 7.309404 47 H 10.823554 5.059515 13.114784 3.397059 10.978037 48 H 9.645317 5.881634 11.057956 3.397750 9.138302 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060042 7.489736 8.366106 33 H 5.697495 4.984098 6.802446 6.215286 7.030212 34 H 6.919451 6.431210 8.153822 7.742814 8.521812 35 H 6.168260 4.571786 7.093147 5.752124 6.919110 36 H 7.648413 6.265822 8.688124 7.493888 8.624605 37 H 6.513103 5.466374 7.587182 6.705894 7.675102 38 H 6.888434 5.279133 7.749995 6.355851 7.521724 39 H 8.694029 6.916202 9.573255 7.985589 9.262330 40 H 11.120175 10.203262 12.349188 11.527126 12.540354 41 H 11.113083 9.382155 12.035767 10.450999 11.738704 42 H 9.184622 8.609267 10.342386 9.833613 10.642286 43 H 2.912384 4.307190 4.245364 5.305695 5.284011 44 H 9.821008 8.469892 10.594115 9.349944 10.381467 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347429 3.321926 0.000000 34 H 9.890969 2.564458 1.773120 0.000000 35 H 8.154584 3.051489 4.236477 4.682866 0.000000 36 H 9.893356 2.504637 4.716479 4.516011 1.771004 37 H 8.972751 2.479603 4.892107 4.822745 1.768409 38 H 8.692923 4.021730 2.539357 3.480365 3.449259 39 H 10.407865 4.271542 4.487456 4.651991 3.446746 40 H 13.893070 4.515337 6.118426 4.701977 6.465970 41 H 12.875871 5.759316 6.552775 6.205847 5.491410 42 H 11.941659 4.685879 3.632958 2.541507 6.705527 43 H 6.617418 5.156686 4.593962 5.158964 5.900072 44 H 11.403755 6.843409 4.766234 5.174157 7.101236 45 H 4.570839 6.836190 5.865063 6.895725 6.652772 46 H 4.586158 5.541063 4.534935 5.966332 3.686403 47 H 2.666694 8.938640 7.669742 8.971553 8.119367 48 H 2.667234 8.011644 6.727939 8.300435 5.950368 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930615 4.789796 0.000000 39 H 3.049346 4.601049 2.388798 0.000000 40 H 4.991461 6.190290 5.969478 4.938538 0.000000 41 H 4.431849 6.197463 4.713954 2.494737 4.285381 42 H 6.209051 6.989447 4.556524 5.338183 4.226657 43 H 6.830714 5.667186 6.563009 8.233766 9.336178 44 H 7.100965 8.264488 3.740771 4.579040 6.583830 45 H 7.983021 6.760843 7.385015 9.195122 11.159218 46 H 5.409504 4.816130 4.412969 5.909710 9.447310 47 H 9.682683 8.515711 8.761896 10.623759 13.249894 48 H 7.714793 7.085916 6.473730 7.966022 11.864695 41 42 43 44 45 41 H 0.000000 42 H 6.128441 0.000000 43 H 10.391951 7.462618 0.000000 44 H 5.479780 4.155134 9.288934 0.000000 45 H 11.553208 9.164805 2.250792 10.217525 0.000000 46 H 8.368588 8.082393 4.773562 7.752256 4.281213 47 H 13.082174 11.135007 4.694807 11.497479 2.449593 48 H 10.391719 10.284582 6.323474 9.390764 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212788309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814562480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2489 961. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000652 -0.000003374 -0.000002077 2 9 0.000000383 -0.000003608 -0.000000982 3 9 0.000000193 -0.000000251 -0.000000793 4 8 -0.000000213 0.000001433 0.000000620 5 7 -0.000000712 -0.000001792 0.000002958 6 7 0.000000324 0.000000218 -0.000001425 7 7 -0.000000939 -0.000000217 0.000004088 8 7 -0.000001137 -0.000002352 0.000005260 9 7 -0.000000407 0.000005335 0.000000739 10 6 0.000000032 -0.000000339 -0.000000053 11 6 0.000000501 -0.000000672 -0.000001962 12 6 -0.000000258 -0.000001929 0.000001357 13 6 0.000000060 -0.000000336 -0.000000236 14 6 0.000000749 0.000001024 -0.000003262 15 6 0.000000488 -0.000001075 -0.000001771 16 6 0.000000276 -0.000001954 -0.000000688 17 6 -0.000000058 0.000001343 0.000000027 18 6 0.000000340 -0.000000614 -0.000001308 19 6 0.000000305 -0.000001973 -0.000000871 20 6 -0.000000003 0.000001399 -0.000000169 21 6 -0.000000779 -0.000003182 0.000003740 22 6 0.000000488 -0.000002496 -0.000001633 23 6 0.000000149 -0.000000269 -0.000000638 24 6 0.000000215 0.000000659 -0.000000858 25 6 -0.000001247 -0.000000735 0.000005186 26 6 0.000000195 -0.000000020 -0.000000896 27 6 0.000000000 0.000002563 -0.000000432 28 6 0.000000055 0.000001168 -0.000000433 29 6 -0.000000185 0.000003777 -0.000000048 30 6 -0.000000134 0.000003089 -0.000000052 31 6 -0.000000215 0.000004342 0.000000359 32 1 0.000000691 -0.000001935 -0.000002533 33 1 -0.000000346 -0.000001690 0.000001703 34 1 -0.000000049 -0.000003352 0.000000769 35 1 0.000000561 0.000002286 -0.000002702 36 1 0.000000770 0.000001337 -0.000003380 37 1 0.000001093 0.000000744 -0.000004625 38 1 -0.000000527 0.000001449 0.000001942 39 1 -0.000000205 0.000002617 0.000000375 40 1 0.000000430 -0.000003269 -0.000001244 41 1 -0.000000121 0.000002691 0.000000053 42 1 -0.000000558 -0.000004476 0.000003063 43 1 0.000000537 -0.000003447 -0.000001651 44 1 -0.000001565 0.000000380 0.000006352 45 1 0.000000371 -0.000001476 -0.000001283 46 1 -0.000000024 0.000003078 -0.000000411 47 1 0.000000114 0.000000654 -0.000000512 48 1 -0.000000291 0.000005245 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006352 RMS 0.000001917 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 0.000000013 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 44 DE= -2.46D-11 DEPred=-1.54D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00134 0.00232 0.00299 0.00344 0.00632 Eigenvalues --- 0.00746 0.00986 0.01363 0.01407 0.01599 Eigenvalues --- 0.01795 0.01878 0.01931 0.02111 0.02120 Eigenvalues --- 0.02180 0.02186 0.02198 0.02226 0.02233 Eigenvalues --- 0.02236 0.02244 0.02256 0.02271 0.02287 Eigenvalues --- 0.02312 0.02316 0.02320 0.02333 0.02450 Eigenvalues --- 0.02511 0.02541 0.03156 0.03262 0.03991 Eigenvalues --- 0.04750 0.04925 0.05220 0.05585 0.05669 Eigenvalues --- 0.05748 0.05784 0.05999 0.06423 0.06605 Eigenvalues --- 0.07789 0.08275 0.08702 0.09397 0.12533 Eigenvalues --- 0.14645 0.15395 0.15631 0.15983 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16021 Eigenvalues --- 0.16030 0.16055 0.16103 0.16641 0.17230 Eigenvalues --- 0.18536 0.19384 0.20552 0.21977 0.22209 Eigenvalues --- 0.22727 0.23015 0.23253 0.24003 0.24098 Eigenvalues --- 0.24396 0.24708 0.24883 0.24993 0.25091 Eigenvalues --- 0.25232 0.25673 0.25924 0.27176 0.27686 Eigenvalues --- 0.28838 0.29317 0.29745 0.30976 0.31914 Eigenvalues --- 0.32827 0.33295 0.34314 0.34922 0.34953 Eigenvalues --- 0.35032 0.35063 0.35316 0.35425 0.35916 Eigenvalues --- 0.35938 0.35978 0.35993 0.36033 0.36067 Eigenvalues --- 0.36146 0.36195 0.36413 0.36532 0.36551 Eigenvalues --- 0.37619 0.41649 0.42344 0.42959 0.43436 Eigenvalues --- 0.43911 0.45159 0.45745 0.46263 0.46648 Eigenvalues --- 0.47185 0.47373 0.48027 0.48150 0.48401 Eigenvalues --- 0.48652 0.49482 0.49836 0.51348 0.52393 Eigenvalues --- 0.53672 0.53792 0.56228 0.57636 0.61546 Eigenvalues --- 0.65292 0.66736 1.29233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.23959242D-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= 1.33958872D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 -0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 -0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 -0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A58 2.10796 -0.00000 0.00000 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0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.288281D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573170 2.602393 2 9 0 -3.555966 -0.942260 1.735045 3 9 0 -6.925341 -0.954856 -1.503802 4 8 0 -0.782271 0.312676 -1.216036 5 7 0 -2.180276 1.986194 0.808039 6 7 0 1.562384 -1.045278 0.237843 7 7 0 -1.971435 2.726867 -0.301238 8 7 0 -3.793168 3.458433 0.801924 9 7 0 8.655573 0.780422 -1.744298 10 6 0 -1.502348 -0.185904 -0.116568 11 6 0 -0.864623 -1.548212 0.272392 12 6 0 -1.373798 0.812791 1.053173 13 6 0 -2.968284 -0.396085 -0.486351 14 6 0 -0.773472 -2.475657 -0.936035 15 6 0 0.490710 -1.367168 0.889012 16 6 0 -3.929218 -0.766697 0.446881 17 6 0 -3.407849 -0.222481 -1.795840 18 6 0 2.654874 -0.936544 1.066532 19 6 0 -5.260994 -0.960858 0.140626 20 6 0 -4.735426 -0.407296 -2.156521 21 6 0 -3.275410 2.425744 1.441462 22 6 0 2.395061 -1.185978 2.386777 23 6 0 -5.638978 -0.773569 -1.176844 24 6 0 3.951077 -0.572953 0.484813 25 6 0 -2.963673 3.596882 -0.256581 26 6 0 5.120255 -0.544695 1.252207 27 6 0 4.025835 -0.245081 -0.872690 28 6 0 6.330430 -0.196277 0.684970 29 6 0 5.231502 0.104036 -1.451122 30 6 0 6.392596 0.130815 -0.673648 31 6 0 7.641063 0.489392 -1.264459 32 1 0 -1.520558 -1.988215 1.024423 33 1 0 -0.330049 1.111107 1.134372 34 1 0 -1.696952 0.379137 1.994460 35 1 0 -0.096417 -2.052514 -1.673590 36 1 0 -1.753604 -2.609446 -1.390731 37 1 0 -0.395706 -3.450311 -0.632506 38 1 0 -1.018349 1.250856 -1.305925 39 1 0 -2.679192 0.058496 -2.541333 40 1 0 -5.972367 -1.243643 0.900845 41 1 0 -5.069647 -0.271754 -3.174080 42 1 0 -3.644165 1.973910 2.347048 43 1 0 3.069484 -1.163970 3.225227 44 1 0 -3.084413 4.355387 -1.011581 45 1 0 5.089829 -0.802532 2.301310 46 1 0 3.122177 -0.267607 -1.463126 47 1 0 7.229053 -0.178214 1.284228 48 1 0 5.281140 0.356898 -2.500318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430258 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523467 4.239944 6.279073 0.000000 5 N 4.942815 3.365666 6.042353 2.975224 0.000000 6 N 2.557727 5.333829 8.665043 3.074933 4.849994 7 N 5.855498 4.485496 6.288277 2.842408 1.350076 8 N 7.009354 4.504784 5.882516 4.799318 2.183792 9 N 9.330047 12.813865 15.679091 9.464182 11.197496 10 C 3.789013 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122477 6.343441 2.384346 3.809184 12 C 3.545649 2.882188 6.362572 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411107 2.823412 14 C 3.953877 4.150693 6.362444 2.802370 4.992896 15 C 1.743993 4.155948 7.803421 2.978856 4.287862 16 C 5.207842 1.352592 3.580129 3.719357 3.281409 17 C 6.196308 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246717 9.919046 4.310990 5.655784 19 C 6.517455 2.334446 2.339708 4.849885 4.315250 20 C 7.349438 4.101414 2.349807 4.126779 4.587614 21 C 5.786425 3.392397 5.781439 4.212256 1.339309 22 C 1.710950 5.991566 10.102471 5.032064 5.786951 23 C 7.459578 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619393 11.063313 5.107035 6.651856 25 C 6.974161 4.992114 6.161874 4.057719 2.083613 26 C 4.695260 8.698735 12.363664 6.455007 7.739537 27 C 4.961883 8.047984 10.992285 4.852511 6.805825 28 C 6.066075 9.969954 13.456658 7.379931 8.786947 29 C 6.276552 9.405636 12.202986 6.021982 7.973755 30 C 6.749781 10.292093 13.387878 7.197637 8.895614 31 C 8.172932 11.679902 14.639783 8.425326 10.148613 32 H 2.789928 2.396225 6.055695 3.295273 4.034598 33 H 3.242036 3.870874 7.397705 2.523176 2.072585 34 H 3.183085 2.295500 6.430663 3.338914 2.055196 35 H 4.383787 4.981961 6.918662 2.504770 5.178041 36 H 4.821770 3.974732 5.431143 3.084284 5.112392 37 H 3.909444 4.677912 7.044330 3.827534 5.900462 38 H 5.133291 4.527334 6.308477 0.971594 2.521832 39 H 6.389699 4.478577 4.486996 2.327945 3.896566 40 H 6.934937 2.574046 2.602669 5.817251 4.982009 41 H 8.297134 5.180765 2.588447 4.749430 5.413323 42 H 5.647109 2.981002 5.845753 4.862685 2.124070 43 H 2.443400 6.794585 11.059113 6.061462 6.582273 44 H 7.928044 5.985932 6.572190 4.656734 3.121146 45 H 4.425355 8.665446 12.604222 6.935198 7.928511 46 H 4.888331 7.435123 10.071077 3.955059 6.193045 47 H 6.764523 10.821443 14.447254 8.406760 9.666793 48 H 7.096621 9.885370 12.317139 6.198087 8.323013 6 7 8 9 10 6 N 0.000000 7 N 5.196880 0.000000 8 N 7.020224 2.251859 0.000000 9 N 7.587845 10.899741 12.985613 0.000000 10 C 3.202610 2.956075 4.401441 10.332794 0.000000 11 C 2.478809 4.453131 5.824369 10.006183 1.553662 12 C 3.569082 2.419770 3.593870 10.412260 1.543442 13 C 4.633881 3.283413 4.146974 11.750772 1.526396 14 C 2.979966 5.376275 6.881315 10.008108 2.538849 15 C 1.294650 4.923411 6.453342 8.843723 2.525640 16 C 5.502635 4.074013 4.242204 12.867471 2.558221 17 C 5.432869 3.604965 4.521723 12.105148 2.540123 18 C 1.375531 6.057567 7.807887 6.845226 4.386990 19 C 6.824593 4.961427 4.703399 14.151178 3.846314 20 C 6.767747 4.572165 4.958237 13.449886 3.829258 21 C 6.074615 2.197277 1.320427 12.458110 3.520216 22 C 2.308910 6.449967 7.897879 7.754130 4.738848 23 C 7.344030 5.144959 5.023184 14.389964 4.310597 24 C 2.447435 6.825162 8.736473 5.378926 5.500118 25 C 6.502253 1.320401 1.351911 12.047930 4.057653 26 C 3.733358 7.962938 9.781457 4.820109 6.772085 27 C 2.818189 6.717610 8.812330 4.821393 5.579966 28 C 4.863640 8.856542 10.763727 3.501652 7.873689 29 C 4.199518 7.751373 9.888017 3.502529 6.870941 30 C 5.054203 8.765569 10.816661 2.586377 7.920908 31 C 6.446896 9.916361 11.992781 1.159385 9.239893 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005838 2.714002 4.196863 9.441265 2.149738 34 H 3.967106 3.295058 3.911308 11.014268 2.193988 35 H 2.723916 5.314275 7.082703 9.199339 2.808058 36 H 4.011814 5.450750 6.766588 10.952953 2.749577 37 H 3.221150 6.383587 7.831417 10.052902 3.485283 38 H 3.783600 2.023951 4.125051 9.695269 1.926941 39 H 5.189711 3.555158 4.896722 11.385663 2.706321 40 H 7.566465 5.763454 5.183456 15.002341 4.704786 41 H 7.498226 5.181106 5.599313 13.839545 4.699082 42 H 6.377491 3.221550 2.147887 13.017183 3.914280 43 H 3.348119 7.279110 8.621775 7.725363 5.746813 44 H 7.233323 2.096517 2.143750 12.294084 4.891554 45 H 4.093860 8.312122 9.965522 5.620250 7.048629 46 H 2.435370 6.021772 8.175318 5.638785 4.817273 47 H 5.827337 9.777637 11.616677 3.482228 8.843056 48 H 4.826259 7.940563 10.142356 3.483926 7.210589 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056801 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846002 4.482389 17 C 3.535978 3.650483 1.392163 3.571555 4.870061 18 C 3.659461 4.392101 5.858622 4.258251 2.213720 19 C 4.437390 4.369081 2.443070 4.857126 5.814402 20 C 4.710034 4.805340 2.431540 4.633010 6.124469 21 C 4.792802 2.523592 3.431255 5.994658 5.373551 22 C 3.902226 4.469661 6.135492 4.769062 2.429543 23 C 5.049240 5.067669 2.784220 5.160256 6.495629 24 C 4.918049 5.531511 6.989420 5.287764 3.573274 25 C 5.581919 3.463282 3.999576 6.491099 6.155237 26 C 6.147019 6.637402 8.274607 6.576704 4.716042 27 C 5.189021 5.829586 7.006408 5.292714 4.106066 28 C 7.332580 7.778748 9.374327 7.634701 5.959442 29 C 6.546996 7.099564 8.271481 6.555901 5.487784 30 C 7.508751 7.985229 9.377568 7.629880 6.286344 31 C 8.880339 9.313631 10.674632 8.927697 7.694920 32 H 1.090598 2.804995 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165103 2.622154 34 H 2.715320 1.085590 2.893385 4.194099 3.009562 35 H 2.152047 4.156550 3.521493 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752823 3.734844 39 H 3.713653 3.897882 2.124422 3.553966 4.883448 40 H 5.155266 5.039738 3.415726 5.649823 6.464268 41 H 5.584778 5.718847 3.413953 5.321951 6.973251 42 H 4.943217 2.859524 3.755242 6.230422 5.512337 43 H 4.933971 5.326177 7.128822 5.814202 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334670 6.778318 8.536360 6.903481 4.844099 46 H 4.532829 5.264296 6.169628 4.508812 3.696783 47 H 8.270930 8.662824 10.352202 8.616740 6.853836 48 H 7.006266 7.557998 8.525024 6.865032 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742379 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407101 4.184586 6.827432 4.135673 4.806583 22 C 6.628385 7.217781 1.368491 7.981920 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882767 7.712198 1.466539 9.226656 9.080717 25 C 4.524153 4.141757 7.339664 5.119419 4.773084 26 C 9.087948 9.062172 2.503222 10.448882 10.429417 27 C 8.080607 7.490819 2.473507 9.369330 8.856310 28 C 10.278251 10.049337 3.768726 11.629360 11.426800 29 C 9.395711 8.652388 3.749720 10.665840 10.004934 30 C 10.421178 9.870808 4.258878 11.732901 11.239277 31 C 11.763411 11.084565 5.685850 13.059118 12.440952 32 H 2.761757 3.825384 4.306044 3.978370 4.790938 33 H 4.117379 4.453925 3.620393 5.440109 5.704636 34 H 2.948042 4.201843 4.640093 4.234936 5.203984 35 H 4.565095 3.785439 4.040205 5.581752 4.945742 36 H 3.392026 2.932275 5.317088 4.167096 3.785123 37 H 4.566461 4.565658 4.302534 5.519614 5.515046 38 H 3.951710 2.849640 4.889360 4.998423 4.158082 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347061 4.695050 7.056087 4.011894 5.209906 43 H 7.540481 8.249446 2.209884 8.885544 9.510646 44 H 5.392268 4.655808 8.078522 5.858971 5.169127 45 H 9.207791 9.451647 2.733430 10.575121 10.796486 46 H 7.322526 6.538652 2.658011 8.563304 7.889374 47 H 11.205109 11.073954 4.641720 12.566688 12.451505 48 H 9.735458 8.736732 4.614400 10.947496 10.051556 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762099 8.798594 0.000000 24 C 7.882226 2.532677 9.735014 0.000000 25 C 2.086167 7.653700 5.206245 8.108697 0.000000 26 C 8.907666 3.020791 11.032396 1.398810 9.207551 27 C 8.111522 3.764151 9.684029 1.398536 7.999594 28 C 9.985963 4.400317 12.127091 2.417286 10.082407 29 C 9.280352 4.943582 10.909296 2.417778 8.988203 30 C 10.159268 5.203887 12.076005 2.792551 9.986358 31 C 11.412312 6.607491 13.340248 4.219541 11.096519 32 H 4.768277 4.222755 4.825176 5.677405 5.909049 33 H 3.240020 3.777743 6.089208 4.646076 3.879408 34 H 2.643093 4.398643 5.188976 5.923321 4.126215 35 H 6.313822 4.841996 5.709854 4.819752 6.491899 36 H 5.974141 5.788545 4.302594 6.341006 6.424101 37 H 6.864552 4.693789 5.912119 5.331239 7.509908 38 H 3.744706 5.587985 5.046303 5.588221 3.223236 39 H 4.671402 7.182132 3.363702 7.315514 4.221516 40 H 4.585875 8.498539 2.156133 9.954780 5.815717 41 H 5.639061 9.353117 2.136565 9.739183 5.283301 42 H 1.077135 6.816063 4.893438 8.224483 3.142609 43 H 7.505035 1.076257 9.765652 2.938771 8.437280 44 H 3.126886 8.501776 5.732303 8.719280 1.077002 45 H 9.007683 2.723255 11.278550 2.156183 9.526624 46 H 7.524619 4.024160 8.780420 2.138874 7.309418 47 H 10.823542 5.059514 13.114783 3.397059 10.978029 48 H 9.645325 5.881634 11.057961 3.397750 9.138315 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060042 7.489736 8.366106 33 H 5.697489 4.984101 6.802441 6.215289 7.030211 34 H 6.919445 6.431212 8.153817 7.742815 8.521810 35 H 6.168263 4.571784 7.093150 5.752123 6.919111 36 H 7.648415 6.265820 8.688126 7.493887 8.624606 37 H 6.513108 5.466371 7.587186 6.705892 7.675103 38 H 6.888432 5.279139 7.749994 6.355857 7.521726 39 H 8.694029 6.916207 9.573256 7.985594 9.262333 40 H 11.120173 10.203264 12.349186 11.527127 12.540354 41 H 11.113083 9.382159 12.035769 10.451004 11.738707 42 H 9.184612 8.609270 10.342377 9.833615 10.642282 43 H 2.912383 4.307190 4.245363 5.305695 5.284011 44 H 9.821004 8.469901 10.594112 9.349953 10.381469 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347427 3.321927 0.000000 34 H 9.890967 2.564458 1.773120 0.000000 35 H 8.154585 3.051489 4.236476 4.682866 0.000000 36 H 9.893357 2.504637 4.716479 4.516012 1.771004 37 H 8.972752 2.479603 4.892106 4.822745 1.768409 38 H 8.692926 4.021730 2.539357 3.480365 3.449259 39 H 10.407869 4.271542 4.487457 4.651991 3.446747 40 H 13.893071 4.515336 6.118426 4.701977 6.465971 41 H 12.875874 5.759315 6.552775 6.205848 5.491411 42 H 11.941656 4.685881 3.632957 2.541507 6.705530 43 H 6.617418 5.156685 4.593961 5.158961 5.900072 44 H 11.403758 6.843408 4.766234 5.174157 7.101237 45 H 4.570839 6.836191 5.865053 6.895716 6.652776 46 H 4.586158 5.541063 4.534943 5.966337 3.686398 47 H 2.666694 8.938640 7.669735 8.971546 8.119371 48 H 2.667234 8.011644 6.727945 8.300439 5.950366 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930614 4.789796 0.000000 39 H 3.049346 4.601049 2.388798 0.000000 40 H 4.991462 6.190290 5.969477 4.938538 0.000000 41 H 4.431849 6.197464 4.713954 2.494737 4.285381 42 H 6.209055 6.989449 4.556526 5.338188 4.226663 43 H 6.830714 5.667187 6.563010 8.233766 9.336175 44 H 7.100965 8.264488 3.740772 4.579041 6.583828 45 H 7.983025 6.760851 7.385011 9.195121 11.159214 46 H 5.409500 4.816123 4.412980 5.909717 9.447314 47 H 9.682687 8.515717 8.761893 10.623759 13.249891 48 H 7.714791 7.085912 6.473739 7.966028 11.864698 41 42 43 44 45 41 H 0.000000 42 H 6.128447 0.000000 43 H 10.391951 7.462611 0.000000 44 H 5.479779 4.155135 9.288934 0.000000 45 H 11.553207 9.164790 2.250790 10.217515 0.000000 46 H 8.368594 8.082401 4.773563 7.752272 4.281213 47 H 13.082174 11.134994 4.694806 11.497472 2.449593 48 H 10.391725 10.284588 6.323475 9.390779 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212236432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814010630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3581 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 2 cycles NFock= 2 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 0.000000659 -0.000003350 -0.000002079 2 9 0.000000371 -0.000003614 -0.000000963 3 9 0.000000211 -0.000000251 -0.000000791 4 8 -0.000000225 0.000001427 0.000000621 5 7 -0.000000602 -0.000001825 0.000002970 6 7 0.000000377 0.000000177 -0.000001422 7 7 -0.000001057 -0.000000314 0.000004023 8 7 -0.000001266 -0.000002460 0.000005133 9 7 -0.000000389 0.000005335 0.000000731 10 6 0.000000018 -0.000000316 -0.000000045 11 6 0.000000508 -0.000000698 -0.000001978 12 6 -0.000000253 -0.000001917 0.000001357 13 6 0.000000076 -0.000000329 -0.000000250 14 6 0.000000743 0.000001036 -0.000003265 15 6 0.000000428 -0.000001067 -0.000001753 16 6 0.000000254 -0.000001942 -0.000000683 17 6 -0.000000067 0.000001340 0.000000015 18 6 0.000000371 -0.000000565 -0.000001252 19 6 0.000000297 -0.000001976 -0.000000888 20 6 -0.000000012 0.000001394 -0.000000152 21 6 -0.000000767 -0.000003088 0.000003710 22 6 0.000000509 -0.000002514 -0.000001682 23 6 0.000000151 -0.000000270 -0.000000634 24 6 0.000000211 0.000000649 -0.000000847 25 6 -0.000001098 -0.000000594 0.000005346 26 6 0.000000174 -0.000000018 -0.000000929 27 6 -0.000000014 0.000002559 -0.000000406 28 6 0.000000043 0.000001153 -0.000000428 29 6 -0.000000188 0.000003782 -0.000000039 30 6 -0.000000111 0.000003088 -0.000000044 31 6 -0.000000236 0.000004343 0.000000368 32 1 0.000000691 -0.000001948 -0.000002527 33 1 -0.000000334 -0.000001692 0.000001703 34 1 -0.000000047 -0.000003348 0.000000763 35 1 0.000000565 0.000002291 -0.000002702 36 1 0.000000768 0.000001338 -0.000003380 37 1 0.000001094 0.000000742 -0.000004623 38 1 -0.000000526 0.000001460 0.000001939 39 1 -0.000000195 0.000002624 0.000000377 40 1 0.000000434 -0.000003269 -0.000001247 41 1 -0.000000124 0.000002692 0.000000054 42 1 -0.000000576 -0.000004494 0.000003094 43 1 0.000000528 -0.000003450 -0.000001670 44 1 -0.000001573 0.000000368 0.000006358 45 1 0.000000374 -0.000001486 -0.000001280 46 1 -0.000000024 0.000003093 -0.000000410 47 1 0.000000115 0.000000646 -0.000000523 48 1 -0.000000290 0.000005260 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006358 RMS 0.000001917 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 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 Trust test= 0.00D+00 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00136 0.00243 0.00318 0.00324 0.00629 Eigenvalues --- 0.00746 0.00987 0.01369 0.01428 0.01601 Eigenvalues --- 0.01799 0.01879 0.01931 0.02111 0.02120 Eigenvalues --- 0.02180 0.02186 0.02201 0.02226 0.02234 Eigenvalues --- 0.02235 0.02243 0.02256 0.02270 0.02287 Eigenvalues --- 0.02313 0.02317 0.02320 0.02333 0.02454 Eigenvalues --- 0.02514 0.02542 0.03155 0.03271 0.03995 Eigenvalues --- 0.04622 0.04924 0.05223 0.05582 0.05670 Eigenvalues --- 0.05744 0.05761 0.06001 0.06365 0.06601 Eigenvalues --- 0.07772 0.08263 0.08696 0.09379 0.12614 Eigenvalues --- 0.14782 0.15380 0.15629 0.15984 0.15994 Eigenvalues --- 0.16001 0.16001 0.16004 0.16011 0.16020 Eigenvalues --- 0.16038 0.16059 0.16113 0.16680 0.17229 Eigenvalues --- 0.18604 0.19369 0.20578 0.21971 0.22229 Eigenvalues --- 0.22765 0.23032 0.23249 0.24030 0.24119 Eigenvalues --- 0.24412 0.24736 0.24900 0.25031 0.25118 Eigenvalues --- 0.25246 0.25743 0.25959 0.27171 0.27718 Eigenvalues --- 0.28832 0.29365 0.29746 0.30985 0.31969 Eigenvalues --- 0.32821 0.33256 0.34257 0.34908 0.34950 Eigenvalues --- 0.35029 0.35072 0.35319 0.35435 0.35923 Eigenvalues --- 0.35938 0.35977 0.35991 0.36040 0.36067 Eigenvalues --- 0.36141 0.36199 0.36414 0.36519 0.36558 Eigenvalues --- 0.37628 0.41636 0.42347 0.42960 0.43445 Eigenvalues --- 0.43832 0.45268 0.45791 0.46283 0.46781 Eigenvalues --- 0.47199 0.47387 0.48052 0.48142 0.48428 Eigenvalues --- 0.48849 0.49489 0.49988 0.51355 0.52448 Eigenvalues --- 0.53705 0.53926 0.56232 0.57637 0.61645 Eigenvalues --- 0.65362 0.66812 1.29312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-6.26356439D-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= 1.35872555D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 0.00000 0.00000 -0.00000 -0.00000 1.92978 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 -0.00000 0.00000 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D102 0.00939 0.00000 0.00000 0.00000 0.00000 0.00940 D103 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13205 0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 -0.00000 -0.00000 3.13306 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 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 0.000019 0.000004 NO Predicted change in Energy=-3.535665D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573167 2.602400 2 9 0 -3.555967 -0.942254 1.735049 3 9 0 -6.925339 -0.954860 -1.503803 4 8 0 -0.782270 0.312671 -1.216035 5 7 0 -2.180274 1.986197 0.808032 6 7 0 1.562383 -1.045278 0.237849 7 7 0 -1.971428 2.726868 -0.301245 8 7 0 -3.793171 3.458432 0.801903 9 7 0 8.655566 0.780431 -1.744303 10 6 0 -1.502347 -0.185905 -0.116566 11 6 0 -0.864623 -1.548212 0.272400 12 6 0 -1.373798 0.812794 1.053172 13 6 0 -2.968283 -0.396087 -0.486349 14 6 0 -0.773473 -2.475661 -0.936025 15 6 0 0.490710 -1.367166 0.889019 16 6 0 -3.929218 -0.766696 0.446884 17 6 0 -3.407846 -0.222487 -1.795839 18 6 0 2.654875 -0.936544 1.066536 19 6 0 -5.260994 -0.960857 0.140628 20 6 0 -4.735423 -0.407303 -2.156520 21 6 0 -3.275415 2.425745 1.441446 22 6 0 2.395063 -1.185978 2.386782 23 6 0 -5.638976 -0.773573 -1.176844 24 6 0 3.951076 -0.572953 0.484816 25 6 0 -2.963667 3.596882 -0.256595 26 6 0 5.120262 -0.544729 1.252199 27 6 0 4.025825 -0.245046 -0.872679 28 6 0 6.330436 -0.196309 0.684960 29 6 0 5.231491 0.104074 -1.451113 30 6 0 6.392593 0.130820 -0.673649 31 6 0 7.641058 0.489398 -1.264463 32 1 0 -1.520558 -1.988212 1.024432 33 1 0 -0.330049 1.111109 1.134371 34 1 0 -1.696953 0.379144 1.994461 35 1 0 -0.096418 -2.052519 -1.673582 36 1 0 -1.753605 -2.609452 -1.390720 37 1 0 -0.395706 -3.450314 -0.632493 38 1 0 -1.018344 1.250852 -1.305925 39 1 0 -2.679189 0.058487 -2.541332 40 1 0 -5.972367 -1.243640 0.900847 41 1 0 -5.069643 -0.271763 -3.174081 42 1 0 -3.644176 1.973911 2.347030 43 1 0 3.069487 -1.163967 3.225231 44 1 0 -3.084403 4.355385 -1.011598 45 1 0 5.089843 -0.802598 2.301294 46 1 0 3.122161 -0.267545 -1.463108 47 1 0 7.229065 -0.178275 1.284210 48 1 0 5.281122 0.356965 -2.500303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430262 0.000000 3 F 8.720037 4.673647 0.000000 4 O 4.523469 4.239945 6.279072 0.000000 5 N 4.942820 3.365667 6.042353 2.975223 0.000000 6 N 2.557727 5.333829 8.665042 3.074931 4.849993 7 N 5.855500 4.485500 6.288283 2.842408 1.350076 8 N 7.009360 4.504782 5.882508 4.799313 2.183792 9 N 9.330047 12.813863 15.679084 9.464175 11.197488 10 C 3.789015 2.866687 5.650182 1.405675 2.456114 11 C 2.830616 3.122477 6.343441 2.384346 3.809184 12 C 3.545653 2.882189 6.362573 2.397776 1.444774 13 C 4.969490 2.361838 4.123801 2.411106 2.823412 14 C 3.953876 4.150692 6.362442 2.802370 4.992895 15 C 1.743993 4.155950 7.803421 2.978856 4.287862 16 C 5.207845 1.352592 3.580129 3.719357 3.281410 17 C 6.196310 3.606545 3.604776 2.741572 3.628410 18 C 2.534032 6.246719 9.919046 4.310990 5.655785 19 C 6.517458 2.334446 2.339708 4.849885 4.315251 20 C 7.349439 4.101414 2.349807 4.126778 4.587614 21 C 5.786432 3.392393 5.781429 4.212251 1.339309 22 C 1.710950 5.991570 10.102472 5.032065 5.786955 23 C 7.459580 3.584201 1.339588 4.976852 4.849606 24 C 3.972344 7.619394 11.063312 5.107033 6.651855 25 C 6.974165 4.992116 6.161877 4.057716 2.083613 26 C 4.695261 8.698742 12.363666 6.455013 7.739554 27 C 4.961881 8.047976 10.992277 4.852496 6.805799 28 C 6.066076 9.969959 13.456658 7.379934 8.786960 29 C 6.276551 9.405629 12.202976 6.021967 7.973731 30 C 6.749781 10.292092 13.387873 7.197632 8.895608 31 C 8.172932 11.679900 14.639777 8.425320 10.148606 32 H 2.789929 2.396226 6.055695 3.295273 4.034598 33 H 3.242040 3.870874 7.397705 2.523175 2.072585 34 H 3.183090 2.295501 6.430664 3.338914 2.055196 35 H 4.383787 4.981960 6.918659 2.504769 5.178039 36 H 4.821769 3.974731 5.431141 3.084285 5.112391 37 H 3.909442 4.677913 7.044330 3.827533 5.900462 38 H 5.133291 4.527335 6.308479 0.971594 2.521830 39 H 6.389699 4.478577 4.486996 2.327944 3.896565 40 H 6.934940 2.574046 2.602670 5.817251 4.982011 41 H 8.297135 5.180765 2.588447 4.749430 5.413323 42 H 5.647119 2.980993 5.845737 4.862680 2.124070 43 H 2.443400 6.794589 11.059115 6.061463 6.582277 44 H 7.928048 5.985935 6.572196 4.656732 3.121146 45 H 4.425357 8.665459 12.604227 6.935210 7.928544 46 H 4.888329 7.435108 10.071063 3.955032 6.193000 47 H 6.764525 10.821452 14.447257 8.406767 9.666816 48 H 7.096620 9.885359 12.317125 6.198066 8.322975 6 7 8 9 10 6 N 0.000000 7 N 5.196876 0.000000 8 N 7.020222 2.251859 0.000000 9 N 7.587844 10.899727 12.985604 0.000000 10 C 3.202609 2.956077 4.401437 10.332789 0.000000 11 C 2.478809 4.453133 5.824366 10.006181 1.553662 12 C 3.569081 2.419770 3.593870 10.412255 1.543442 13 C 4.633880 3.283417 4.146968 11.750767 1.526396 14 C 2.979966 5.376276 6.881310 10.008108 2.538848 15 C 1.294650 4.923410 6.453342 8.843723 2.525640 16 C 5.502635 4.074018 4.242198 12.867467 2.558221 17 C 5.432868 3.604969 4.521714 12.105140 2.540123 18 C 1.375530 6.057565 7.807889 6.845226 4.386990 19 C 6.824592 4.961432 4.703392 14.151173 3.846314 20 C 6.767746 4.572171 4.958227 13.449879 3.829258 21 C 6.074614 2.197277 1.320427 12.458105 3.520211 22 C 2.308910 6.449968 7.897886 7.754130 4.738850 23 C 7.344029 5.144965 5.023176 14.389958 4.310597 24 C 2.447435 6.825157 8.736473 5.378926 5.500117 25 C 6.502250 1.320401 1.351911 12.047915 4.057653 26 C 3.733357 7.962951 9.781479 4.820109 6.772091 27 C 2.818189 6.717578 8.812302 4.821393 5.579955 28 C 4.863639 8.856551 10.763745 3.501652 7.873693 29 C 4.199518 7.751340 9.887988 3.502529 6.870930 30 C 5.054202 8.765557 10.816655 2.586377 7.920904 31 C 6.446895 9.916347 11.992773 1.159385 9.239889 32 H 3.318488 4.918606 5.905948 10.903430 2.133194 33 H 3.005837 2.713999 4.196864 9.441260 2.149738 34 H 3.967107 3.295058 3.911308 11.014265 2.193989 35 H 2.723917 5.314274 7.082696 9.199339 2.808056 36 H 4.011815 5.450753 6.766582 10.952953 2.749578 37 H 3.221150 6.383588 7.831413 10.052902 3.485283 38 H 3.783597 2.023950 4.125047 9.695258 1.926942 39 H 5.189708 3.555161 4.896713 11.385654 2.706321 40 H 7.566464 5.763460 5.183451 15.002337 4.704786 41 H 7.498224 5.181111 5.599302 13.839536 4.699082 42 H 6.377492 3.221550 2.147886 13.017183 3.914274 43 H 3.348119 7.279110 8.621784 7.725363 5.746814 44 H 7.233319 2.096517 2.143750 12.294066 4.891554 45 H 4.093858 8.312153 9.965565 5.620251 7.048640 46 H 2.435370 6.021717 8.175267 5.638785 4.817252 47 H 5.827336 9.777657 11.616709 3.482228 8.843064 48 H 4.826259 7.940514 10.142309 3.483926 7.210572 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056801 0.000000 15 C 1.499975 2.873250 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846002 4.482389 17 C 3.535978 3.650482 1.392163 3.571554 4.870061 18 C 3.659461 4.392103 5.858622 4.258251 2.213720 19 C 4.437390 4.369081 2.443070 4.857125 5.814403 20 C 4.710034 4.805340 2.431539 4.633008 6.124469 21 C 4.792799 2.523592 3.431247 5.994653 5.373551 22 C 3.902227 4.469666 6.135493 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160254 6.495629 24 C 4.918049 5.531510 6.989419 5.287764 3.573274 25 C 5.581918 3.463282 3.999576 6.491098 6.155236 26 C 6.147017 6.637416 8.274611 6.576695 4.716042 27 C 5.189020 5.829567 7.006398 5.292723 4.106066 28 C 7.332579 7.778758 9.374329 7.634694 5.959441 29 C 6.546995 7.099547 8.271470 6.555908 5.487783 30 C 7.508750 7.985225 9.377564 7.629880 6.286343 31 C 8.880338 9.313626 10.674627 8.927696 7.694919 32 H 1.090598 2.804996 2.629302 2.153865 2.109321 33 H 2.846182 1.088576 3.443639 4.165103 2.622154 34 H 2.715321 1.085590 2.893386 4.194100 3.009563 35 H 2.152047 4.156549 3.521491 1.086941 2.716864 36 H 2.163905 4.222396 2.681849 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727679 38 H 3.217063 2.425610 2.680741 3.752824 3.734842 39 H 3.713652 3.897882 2.124422 3.553965 4.883447 40 H 5.155266 5.039739 3.415726 5.649821 6.464269 41 H 5.584778 5.718847 3.413953 5.321949 6.973250 42 H 4.943213 2.859524 3.755230 6.230415 5.512338 43 H 4.933972 5.326181 7.128824 5.814201 3.485580 44 H 6.436500 4.442904 4.781826 7.211747 7.010091 45 H 6.334668 6.778344 8.536369 6.903466 4.844098 46 H 4.532829 5.264261 6.169610 4.508831 3.696783 47 H 8.270929 8.662842 10.352208 8.616729 6.853835 48 H 7.006265 7.557970 8.525009 6.865045 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742378 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407094 4.184577 6.827436 4.135665 4.806573 22 C 6.628388 7.217782 1.368491 7.981923 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882767 7.712195 1.466538 9.226656 9.080714 25 C 4.524155 4.141756 7.339663 5.119422 4.773084 26 C 9.087953 9.062174 2.503222 10.448886 10.429419 27 C 8.080599 7.490808 2.473506 9.369322 8.856300 28 C 10.278255 10.049337 3.768726 11.629363 11.426800 29 C 9.395702 8.652377 3.749719 10.665831 10.004923 30 C 10.421176 9.870802 4.258878 11.732898 11.239271 31 C 11.763408 11.084558 5.685850 13.059114 12.440945 32 H 2.761758 3.825385 4.306044 3.978371 4.790938 33 H 4.117379 4.453925 3.620394 5.440110 5.704635 34 H 2.948042 4.201843 4.640095 4.234937 5.203984 35 H 4.565093 3.785435 4.040205 5.581750 4.945739 36 H 3.392024 2.932275 5.317088 4.167094 3.785122 37 H 4.566461 4.565658 4.302532 5.519615 5.515045 38 H 3.951711 2.849642 4.889358 4.998425 4.158084 39 H 3.342594 1.079652 6.516060 3.859753 2.143162 40 H 2.146629 3.858968 8.634296 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347048 4.695037 7.056093 4.011879 5.209891 43 H 7.540485 8.249447 2.209884 8.885547 9.510647 44 H 5.392272 4.655810 8.078519 5.858976 5.169131 45 H 9.207801 9.451654 2.733430 10.575129 10.796492 46 H 7.322511 6.538634 2.658010 8.563291 7.889359 47 H 11.205116 11.073957 4.641720 12.566693 12.451508 48 H 9.735444 8.736715 4.614399 10.947483 10.051540 21 22 23 24 25 21 C 0.000000 22 C 6.789147 0.000000 23 C 4.762089 8.798595 0.000000 24 C 7.882227 2.532677 9.735012 0.000000 25 C 2.086167 7.653703 5.206247 8.108692 0.000000 26 C 8.907689 3.020793 11.032398 1.398810 9.207568 27 C 8.111499 3.764150 9.684020 1.398536 7.999561 28 C 9.985981 4.400319 12.127092 2.417286 10.082419 29 C 9.280329 4.943581 10.909287 2.417777 8.988170 30 C 10.159266 5.203887 12.076000 2.792551 9.986347 31 C 11.412307 6.607491 13.340242 4.219541 11.096506 32 H 4.768275 4.222755 4.825177 5.677405 5.909050 33 H 3.240023 3.777747 6.089208 4.646075 3.879407 34 H 2.643094 4.398649 5.188976 5.923322 4.126216 35 H 6.313816 4.841995 5.709851 4.819751 6.491895 36 H 5.974134 5.788544 4.302593 6.341005 6.424101 37 H 6.864548 4.693786 5.912118 5.331238 7.509907 38 H 3.744702 5.587984 5.046305 5.588216 3.223233 39 H 4.671393 7.182132 3.363702 7.315511 4.221515 40 H 4.585868 8.498542 2.156134 9.954779 5.815720 41 H 5.639051 9.353118 2.136565 9.739180 5.283302 42 H 1.077135 6.816075 4.893422 8.224488 3.142609 43 H 7.505045 1.076257 9.765654 2.938771 8.437283 44 H 3.126886 8.501778 5.732308 8.719274 1.077002 45 H 9.007724 2.723257 11.278557 2.156182 9.526660 46 H 7.524575 4.024157 8.780406 2.138874 7.309362 47 H 10.823573 5.059516 13.114787 3.397059 10.978054 48 H 9.645287 5.881633 11.057947 3.397750 9.138262 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799706 6.115556 8.060041 7.489736 8.366106 33 H 5.697505 4.984079 6.802453 6.215269 7.030207 34 H 6.919459 6.431197 8.153828 7.742801 8.521808 35 H 6.168255 4.571793 7.093143 5.752130 6.919111 36 H 7.648408 6.265828 8.688120 7.493893 8.624605 37 H 6.513093 5.466386 7.587174 6.705904 7.675103 38 H 6.888439 5.279115 7.749998 6.355833 7.521717 39 H 8.694030 6.916194 9.573255 7.985581 9.262326 40 H 11.120177 10.203256 12.349189 11.527120 12.540351 41 H 11.113084 9.382149 12.035767 10.450992 11.738700 42 H 9.184638 8.609251 10.342398 9.833597 10.642284 43 H 2.912386 4.307188 4.245366 5.305694 5.284011 44 H 9.821020 8.469865 10.594122 9.349915 10.381455 45 H 1.080751 3.393686 2.125840 3.862989 3.379159 46 H 3.382621 1.079686 3.861644 2.141849 3.387870 47 H 2.140646 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347422 3.321926 0.000000 34 H 9.890965 2.564459 1.773120 0.000000 35 H 8.154585 3.051489 4.236475 4.682866 0.000000 36 H 9.893357 2.504637 4.716479 4.516012 1.771004 37 H 8.972752 2.479603 4.892106 4.822746 1.768409 38 H 8.692915 4.021731 2.539355 3.480364 3.449258 39 H 10.407861 4.271542 4.487456 4.651991 3.446744 40 H 13.893068 4.515337 6.118426 4.701977 6.465968 41 H 12.875866 5.759315 6.552774 6.205848 5.491408 42 H 11.941656 4.685877 3.632961 2.541508 6.705523 43 H 6.617419 5.156686 4.593965 5.158966 5.900072 44 H 11.403741 6.843410 4.766233 5.174157 7.101234 45 H 4.570839 6.836188 5.865084 6.895742 6.652762 46 H 4.586158 5.541064 4.534902 5.966309 3.686419 47 H 2.666694 8.938638 7.669756 8.971564 8.119361 48 H 2.667234 8.011645 6.727913 8.300417 5.950379 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930616 4.789796 0.000000 39 H 3.049346 4.601048 2.388800 0.000000 40 H 4.991460 6.190290 5.969479 4.938538 0.000000 41 H 4.431848 6.197463 4.713957 2.494737 4.285381 42 H 6.209045 6.989444 4.556521 5.338176 4.226648 43 H 6.830713 5.667184 6.563010 8.233766 9.336179 44 H 7.100966 8.264488 3.740769 4.579041 6.583833 45 H 7.983012 6.760825 7.385029 9.195126 11.159224 46 H 5.409516 4.816153 4.412938 5.909697 9.447301 47 H 9.682677 8.515698 8.761904 10.623761 13.249897 48 H 7.714803 7.085934 6.473704 7.966010 11.864686 41 42 43 44 45 41 H 0.000000 42 H 6.128431 0.000000 43 H 10.391952 7.462626 0.000000 44 H 5.479783 4.155134 9.288936 0.000000 45 H 11.553211 9.164834 2.250797 10.217551 0.000000 46 H 8.368579 8.082363 4.773560 7.752212 4.281212 47 H 13.082175 11.135028 4.694810 11.497496 2.449593 48 H 10.391709 10.284555 6.323473 9.390720 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1215000635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0816774752 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3458 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 807 237. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000629 -0.000003449 -0.000002098 2 9 0.000000393 -0.000003591 -0.000001011 3 9 0.000000238 -0.000000245 -0.000000766 4 8 -0.000000131 0.000001348 0.000000663 5 7 -0.000000771 -0.000002027 0.000003057 6 7 0.000000183 0.000000199 -0.000001384 7 7 -0.000000793 -0.000000130 0.000004028 8 7 -0.000001012 -0.000002424 0.000005174 9 7 -0.000000345 0.000005346 0.000000713 10 6 0.000000105 -0.000000337 -0.000000102 11 6 0.000000490 -0.000000617 -0.000001856 12 6 -0.000000234 -0.000001951 0.000001320 13 6 0.000000027 -0.000000327 -0.000000173 14 6 0.000000769 0.000000997 -0.000003275 15 6 0.000000565 -0.000001031 -0.000001868 16 6 0.000000179 -0.000002011 -0.000000662 17 6 -0.000000100 0.000001340 -0.000000029 18 6 0.000000251 -0.000000678 -0.000001442 19 6 0.000000398 -0.000001952 -0.000000857 20 6 -0.000000030 0.000001393 -0.000000156 21 6 -0.000000791 -0.000002965 0.000003787 22 6 0.000000491 -0.000002450 -0.000001539 23 6 0.000000097 -0.000000270 -0.000000677 24 6 0.000000186 0.000000676 -0.000000897 25 6 -0.000001530 -0.000000642 0.000005259 26 6 0.000000343 -0.000000004 -0.000000818 27 6 0.000000072 0.000002601 -0.000000594 28 6 0.000000161 0.000001251 -0.000000585 29 6 -0.000000083 0.000003744 0.000000024 30 6 -0.000000094 0.000003100 -0.000000086 31 6 -0.000000542 0.000004256 0.000000513 32 1 0.000000695 -0.000001908 -0.000002566 33 1 -0.000000367 -0.000001657 0.000001738 34 1 -0.000000061 -0.000003354 0.000000736 35 1 0.000000569 0.000002272 -0.000002718 36 1 0.000000791 0.000001343 -0.000003369 37 1 0.000001084 0.000000755 -0.000004632 38 1 -0.000000570 0.000001467 0.000001943 39 1 -0.000000210 0.000002626 0.000000378 40 1 0.000000420 -0.000003270 -0.000001252 41 1 -0.000000115 0.000002697 0.000000032 42 1 -0.000000513 -0.000004487 0.000003040 43 1 0.000000590 -0.000003431 -0.000001585 44 1 -0.000001522 0.000000322 0.000006368 45 1 0.000000357 -0.000001447 -0.000001230 46 1 -0.000000008 0.000003041 -0.000000405 47 1 0.000000052 0.000000678 -0.000000496 48 1 -0.000000316 0.000005201 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006368 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000063 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= 1.18D-11 DEPred=-3.54D-12 R=-3.34D+00 Trust test=-3.34D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00126 0.00223 0.00307 0.00383 0.00629 Eigenvalues --- 0.00745 0.00986 0.01365 0.01425 0.01601 Eigenvalues --- 0.01797 0.01878 0.01937 0.02112 0.02120 Eigenvalues --- 0.02180 0.02187 0.02200 0.02226 0.02233 Eigenvalues --- 0.02237 0.02246 0.02256 0.02278 0.02287 Eigenvalues --- 0.02313 0.02317 0.02321 0.02334 0.02456 Eigenvalues --- 0.02509 0.02541 0.03158 0.03281 0.04008 Eigenvalues --- 0.04776 0.04923 0.05233 0.05587 0.05665 Eigenvalues --- 0.05716 0.05755 0.05986 0.06382 0.06607 Eigenvalues --- 0.07810 0.08300 0.08673 0.09387 0.12563 Eigenvalues --- 0.14792 0.15387 0.15628 0.15985 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16011 0.16025 Eigenvalues --- 0.16047 0.16069 0.16113 0.16675 0.17234 Eigenvalues --- 0.18623 0.19451 0.20762 0.21983 0.22266 Eigenvalues --- 0.22819 0.23027 0.23293 0.24029 0.24172 Eigenvalues --- 0.24411 0.24731 0.24926 0.25034 0.25128 Eigenvalues --- 0.25236 0.25776 0.25970 0.27259 0.27712 Eigenvalues --- 0.28878 0.29364 0.29748 0.31144 0.32068 Eigenvalues --- 0.32823 0.33339 0.34252 0.34943 0.34958 Eigenvalues --- 0.35043 0.35080 0.35338 0.35451 0.35913 Eigenvalues --- 0.35938 0.35980 0.35997 0.36042 0.36075 Eigenvalues --- 0.36147 0.36221 0.36418 0.36557 0.36569 Eigenvalues --- 0.37654 0.41718 0.42440 0.42959 0.43441 Eigenvalues --- 0.43820 0.45234 0.45934 0.46264 0.46749 Eigenvalues --- 0.47200 0.47371 0.48047 0.48179 0.48442 Eigenvalues --- 0.48766 0.49531 0.49889 0.51403 0.52553 Eigenvalues --- 0.53712 0.53879 0.56247 0.57633 0.61821 Eigenvalues --- 0.65352 0.66822 1.29331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-7.88955369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16103 0.83897 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 -0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 -0.00000 0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 0.00000 1.83605 R7 2.55127 0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 -0.00000 0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 0.00000 2.49524 R14 2.55474 -0.00000 -0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 -0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 -0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 -0.00000 0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 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1.89533 A36 1.98668 0.00000 0.00000 -0.00000 0.00000 1.98668 A37 2.11773 -0.00000 -0.00000 0.00000 -0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 0.00000 2.17876 A39 2.07522 -0.00000 -0.00000 0.00000 0.00000 2.07522 A40 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 A41 2.15992 -0.00000 -0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 0.00000 2.05878 A44 2.09523 -0.00000 -0.00000 0.00000 -0.00000 2.09523 A45 1.99985 0.00000 -0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 -0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 -0.00000 0.00000 -0.00000 2.06729 A52 2.12268 -0.00000 -0.00000 0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 -0.00000 0.00000 2.09321 A54 1.92648 0.00000 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2.10843 A73 2.07280 0.00000 0.00000 0.00000 0.00000 2.07280 A74 2.10196 0.00000 -0.00000 -0.00000 -0.00000 2.10196 A75 2.09072 -0.00000 -0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 -0.00000 -0.00000 0.00000 -0.00000 2.10048 A77 2.09199 0.00000 0.00000 -0.00000 0.00000 2.09199 A78 2.09065 0.00000 -0.00000 -0.00000 -0.00000 2.09065 A79 2.10093 -0.00000 -0.00000 0.00000 -0.00000 2.10093 A80 2.09160 0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 -0.00000 -0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 -0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D5 -2.88293 0.00000 -0.00000 0.00000 -0.00000 -2.88293 D6 -0.80603 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0.00000 3.13802 D97 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D98 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D99 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D100 3.14055 0.00000 -0.00000 0.00000 -0.00000 3.14055 D101 -3.13887 0.00000 -0.00000 -0.00000 -0.00000 -3.13887 D102 0.00940 -0.00000 -0.00000 0.00000 -0.00000 0.00939 D103 0.00287 0.00000 -0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 -0.00000 0.00000 -0.00000 -3.13205 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 -0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D111 3.13306 0.00000 0.00000 -0.00000 0.00000 3.13306 D112 -0.00510 0.00000 0.00000 -0.00000 0.00000 -0.00510 D113 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 -0.00000 0.00000 -0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 -0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 -0.00000 0.00000 3.14078 D123 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 -0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.032915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573164 2.602395 2 9 0 -3.555967 -0.942261 1.735045 3 9 0 -6.925339 -0.954859 -1.503805 4 8 0 -0.782271 0.312678 -1.216034 5 7 0 -2.180279 1.986195 0.808039 6 7 0 1.562384 -1.045277 0.237845 7 7 0 -1.971436 2.726868 -0.301237 8 7 0 -3.793174 3.458431 0.801921 9 7 0 8.655574 0.780416 -1.744301 10 6 0 -1.502348 -0.185903 -0.116567 11 6 0 -0.864622 -1.548210 0.272394 12 6 0 -1.373800 0.812792 1.053175 13 6 0 -2.968284 -0.396085 -0.486350 14 6 0 -0.773471 -2.475655 -0.936033 15 6 0 0.490711 -1.367165 0.889014 16 6 0 -3.929218 -0.766699 0.446881 17 6 0 -3.407848 -0.222481 -1.795839 18 6 0 2.654875 -0.936542 1.066533 19 6 0 -5.260994 -0.960860 0.140625 20 6 0 -4.735424 -0.407297 -2.156522 21 6 0 -3.275416 2.425743 1.441459 22 6 0 2.395062 -1.185974 2.386778 23 6 0 -5.638976 -0.773572 -1.176846 24 6 0 3.951078 -0.572953 0.484813 25 6 0 -2.963675 3.596883 -0.256581 26 6 0 5.120257 -0.544701 1.252205 27 6 0 4.025834 -0.245076 -0.872689 28 6 0 6.330433 -0.196284 0.684967 29 6 0 5.231501 0.104040 -1.451122 30 6 0 6.392597 0.130813 -0.673649 31 6 0 7.641064 0.489387 -1.264462 32 1 0 -1.520557 -1.988213 1.024425 33 1 0 -0.330052 1.111109 1.134375 34 1 0 -1.696955 0.379138 1.994462 35 1 0 -0.096416 -2.052512 -1.673588 36 1 0 -1.753603 -2.609446 -1.390728 37 1 0 -0.395704 -3.450309 -0.632503 38 1 0 -1.018349 1.250858 -1.305922 39 1 0 -2.679190 0.058497 -2.541332 40 1 0 -5.972367 -1.243647 0.900843 41 1 0 -5.069645 -0.271754 -3.174082 42 1 0 -3.644173 1.973907 2.347044 43 1 0 3.069485 -1.163964 3.225229 44 1 0 -3.084414 4.355387 -1.011582 45 1 0 5.089833 -0.802543 2.301307 46 1 0 3.122175 -0.267597 -1.463124 47 1 0 7.229057 -0.178228 1.284224 48 1 0 5.281138 0.356906 -2.500317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430259 0.000000 3 F 8.720036 4.673647 0.000000 4 O 4.523466 4.239945 6.279073 0.000000 5 N 4.942815 3.365667 6.042353 2.975224 0.000000 6 N 2.557727 5.333830 8.665043 3.074933 4.849997 7 N 5.855496 4.485498 6.288278 2.842408 1.350076 8 N 7.009354 4.504784 5.882513 4.799317 2.183792 9 N 9.330047 12.813867 15.679090 9.464183 11.197501 10 C 3.789012 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122476 6.343441 2.384346 3.809184 12 C 3.545648 2.882189 6.362572 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411107 2.823412 14 C 3.953877 4.150692 6.362443 2.802370 4.992895 15 C 1.743993 4.155949 7.803421 2.978856 4.287863 16 C 5.207843 1.352592 3.580129 3.719357 3.281409 17 C 6.196309 3.606545 3.604776 2.741573 3.628410 18 C 2.534032 6.246720 9.919047 4.310990 5.655787 19 C 6.517456 2.334446 2.339708 4.849885 4.315250 20 C 7.349438 4.101414 2.349807 4.126779 4.587613 21 C 5.786426 3.392397 5.781435 4.212254 1.339309 22 C 1.710950 5.991569 10.102472 5.032063 5.786952 23 C 7.459579 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619396 11.063313 5.107035 6.651860 25 C 6.974160 4.992115 6.161875 4.057718 2.083613 26 C 4.695260 8.698739 12.363665 6.455009 7.739544 27 C 4.961882 8.047985 10.992284 4.852510 6.805825 28 C 6.066075 9.969957 13.456658 7.379932 8.786955 29 C 6.276552 9.405637 12.202984 6.021981 7.973757 30 C 6.749781 10.292095 13.387878 7.197637 8.895619 31 C 8.172932 11.679904 14.639783 8.425327 10.148619 32 H 2.789929 2.396224 6.055695 3.295273 4.034598 33 H 3.242034 3.870874 7.397705 2.523176 2.072585 34 H 3.183085 2.295500 6.430663 3.338914 2.055196 35 H 4.383788 4.981960 6.918660 2.504770 5.178041 36 H 4.821770 3.974730 5.431142 3.084284 5.112391 37 H 3.909445 4.677911 7.044330 3.827534 5.900462 38 H 5.133289 4.527335 6.308477 0.971594 2.521832 39 H 6.389698 4.478577 4.486996 2.327945 3.896565 40 H 6.934938 2.574046 2.602669 5.817251 4.982010 41 H 8.297134 5.180765 2.588447 4.749430 5.413322 42 H 5.647111 2.981000 5.845748 4.862683 2.124070 43 H 2.443400 6.794587 11.059114 6.061461 6.582274 44 H 7.928043 5.985934 6.572192 4.656733 3.121146 45 H 4.425356 8.665451 12.604223 6.935201 7.928520 46 H 4.888331 7.435122 10.071074 3.955056 6.193042 47 H 6.764523 10.821447 14.447255 8.406762 9.666802 48 H 7.096621 9.885371 12.317136 6.198086 8.323013 6 7 8 9 10 6 N 0.000000 7 N 5.196881 0.000000 8 N 7.020226 2.251859 0.000000 9 N 7.587845 10.899745 12.985620 0.000000 10 C 3.202611 2.956076 4.401440 10.332795 0.000000 11 C 2.478809 4.453132 5.824368 10.006182 1.553662 12 C 3.569085 2.419770 3.593870 10.412265 1.543442 13 C 4.633882 3.283414 4.146972 11.750773 1.526396 14 C 2.979965 5.376276 6.881313 10.008106 2.538849 15 C 1.294650 4.923411 6.453342 8.843723 2.525640 16 C 5.502636 4.074015 4.242202 12.867472 2.558221 17 C 5.432869 3.604965 4.521719 12.105147 2.540123 18 C 1.375531 6.057568 7.807890 6.845226 4.386991 19 C 6.824593 4.961429 4.703396 14.151178 3.846314 20 C 6.767747 4.572167 4.958232 13.449885 3.829258 21 C 6.074618 2.197277 1.320427 12.458117 3.520214 22 C 2.308910 6.449966 7.897881 7.754129 4.738848 23 C 7.344030 5.144961 5.023181 14.389963 4.310597 24 C 2.447435 6.825164 8.736478 5.378926 5.500120 25 C 6.502255 1.320401 1.351911 12.047935 4.057653 26 C 3.733358 7.962943 9.781466 4.820109 6.772087 27 C 2.818189 6.717609 8.812331 4.821393 5.579966 28 C 4.863640 8.856548 10.763737 3.501652 7.873691 29 C 4.199518 7.751372 9.888018 3.502529 6.870941 30 C 5.054202 8.765572 10.816667 2.586377 7.920909 31 C 6.446895 9.916364 11.992787 1.159385 9.239895 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005841 2.714001 4.196863 9.441271 2.149738 34 H 3.967109 3.295058 3.911308 11.014274 2.193988 35 H 2.723915 5.314275 7.082701 9.199337 2.808057 36 H 4.011813 5.450751 6.766586 10.952951 2.749578 37 H 3.221148 6.383588 7.831415 10.052898 3.485283 38 H 3.783601 2.023951 4.125050 9.695270 1.926941 39 H 5.189710 3.555158 4.896718 11.385662 2.706321 40 H 7.566465 5.763457 5.183454 15.002342 4.704787 41 H 7.498226 5.181107 5.599308 13.839543 4.699082 42 H 6.377494 3.221550 2.147887 13.017192 3.914278 43 H 3.348119 7.279109 8.621778 7.725363 5.746813 44 H 7.233324 2.096517 2.143750 12.294088 4.891554 45 H 4.093860 8.312130 9.965534 5.620250 7.048631 46 H 2.435370 6.021767 8.175314 5.638785 4.817271 47 H 5.827337 9.777645 11.616689 3.482228 8.843059 48 H 4.826259 7.940561 10.142355 3.483926 7.210588 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056801 0.000000 15 C 1.499975 2.873250 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846001 4.482389 17 C 3.535979 3.650482 1.392163 3.571555 4.870061 18 C 3.659461 4.392104 5.858623 4.258250 2.213720 19 C 4.437390 4.369081 2.443070 4.857125 5.814403 20 C 4.710035 4.805339 2.431540 4.633009 6.124469 21 C 4.792801 2.523592 3.431252 5.994656 5.373552 22 C 3.902226 4.469663 6.135492 4.769062 2.429543 23 C 5.049240 5.067669 2.784220 5.160255 6.495629 24 C 4.918049 5.531514 6.989421 5.287763 3.573274 25 C 5.581919 3.463282 3.999576 6.491099 6.155237 26 C 6.147018 6.637408 8.274609 6.576701 4.716042 27 C 5.189021 5.829587 7.006408 5.292714 4.106066 28 C 7.332580 7.778754 9.374328 7.634698 5.959442 29 C 6.546996 7.099566 8.271480 6.555901 5.487784 30 C 7.508751 7.985233 9.377568 7.629879 6.286344 31 C 8.880339 9.313635 10.674632 8.927695 7.694920 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165104 2.622155 34 H 2.715321 1.085590 2.893385 4.194099 3.009563 35 H 2.152047 4.156550 3.521492 1.086941 2.716863 36 H 2.163905 4.222396 2.681849 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425610 2.680740 3.752823 3.734843 39 H 3.713653 3.897882 2.124422 3.553967 4.883447 40 H 5.155266 5.039739 3.415726 5.649821 6.464269 41 H 5.584779 5.718846 3.413953 5.321950 6.973251 42 H 4.943215 2.859524 3.755238 6.230419 5.512338 43 H 4.933971 5.326178 7.128822 5.814202 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334670 6.778326 8.536363 6.903478 4.844099 46 H 4.532829 5.264294 6.169626 4.508814 3.696783 47 H 8.270930 8.662831 10.352205 8.616737 6.853836 48 H 7.006266 7.557998 8.525023 6.865033 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615369 6.742379 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407099 4.184582 6.827436 4.135670 4.806579 22 C 6.628387 7.217781 1.368491 7.981922 8.490686 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882768 7.712197 1.466539 9.226657 9.080716 25 C 4.524155 4.141756 7.339665 5.119421 4.773083 26 C 9.087950 9.062172 2.503222 10.448884 10.429418 27 C 8.080607 7.490817 2.473507 9.369329 8.856308 28 C 10.278253 10.049338 3.768726 11.629362 11.426801 29 C 9.395711 8.652387 3.749720 10.665839 10.004932 30 C 10.421180 9.870807 4.258878 11.732902 11.239276 31 C 11.763412 11.084564 5.685850 13.059119 12.440951 32 H 2.761758 3.825385 4.306044 3.978370 4.790939 33 H 4.117379 4.453925 3.620396 5.440110 5.704636 34 H 2.948042 4.201843 4.640096 4.234936 5.203983 35 H 4.565093 3.785437 4.040205 5.581750 4.945741 36 H 3.392024 2.932276 5.317088 4.167094 3.785123 37 H 4.566460 4.565658 4.302532 5.519614 5.515046 38 H 3.951710 2.849640 4.889360 4.998423 4.158082 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347057 4.695045 7.056092 4.011889 5.209901 43 H 7.540483 8.249446 2.209884 8.885546 9.510646 44 H 5.392270 4.655808 8.078523 5.858973 5.169128 45 H 9.207794 9.451648 2.733430 10.575123 10.796487 46 H 7.322525 6.538649 2.658011 8.563302 7.889372 47 H 11.205112 11.073955 4.641720 12.566690 12.451506 48 H 9.735457 8.736730 4.614400 10.947494 10.051553 21 22 23 24 25 21 C 0.000000 22 C 6.789142 0.000000 23 C 4.762095 8.798595 0.000000 24 C 7.882231 2.532677 9.735014 0.000000 25 C 2.086167 7.653701 5.206246 8.108699 0.000000 26 C 8.907676 3.020791 11.032397 1.398810 9.207558 27 C 8.111523 3.764151 9.684027 1.398536 7.999593 28 C 9.985972 4.400318 12.127092 2.417286 10.082414 29 C 9.280354 4.943582 10.909295 2.417778 8.988203 30 C 10.159275 5.203887 12.076004 2.792551 9.986362 31 C 11.412318 6.607491 13.340248 4.219541 11.096524 32 H 4.768276 4.222755 4.825177 5.677405 5.909050 33 H 3.240021 3.777744 6.089208 4.646080 3.879408 34 H 2.643093 4.398646 5.188976 5.923326 4.126216 35 H 6.313820 4.841996 5.709853 4.819750 6.491898 36 H 5.974138 5.788544 4.302593 6.341005 6.424101 37 H 6.864550 4.693788 5.912118 5.331237 7.509907 38 H 3.744705 5.587983 5.046303 5.588221 3.223235 39 H 4.671398 7.182131 3.363702 7.315513 4.221515 40 H 4.585873 8.498541 2.156133 9.954781 5.815719 41 H 5.639057 9.353117 2.136565 9.739182 5.283301 42 H 1.077135 6.816068 4.893432 8.224489 3.142609 43 H 7.505039 1.076257 9.765653 2.938771 8.437280 44 H 3.126886 8.501776 5.732305 8.719282 1.077002 45 H 9.007695 2.723255 11.278552 2.156183 9.526633 46 H 7.524616 4.024159 8.780418 2.138874 7.309413 47 H 10.823554 5.059515 13.114785 3.397059 10.978038 48 H 9.645325 5.881634 11.057959 3.397750 9.138312 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799707 6.115556 8.060042 7.489736 8.366106 33 H 5.697496 4.984103 6.802448 6.215292 7.030216 34 H 6.919451 6.431214 8.153824 7.742818 8.521815 35 H 6.168260 4.571784 7.093148 5.752122 6.919109 36 H 7.648413 6.265820 8.688124 7.493886 8.624604 37 H 6.513103 5.466371 7.587181 6.705891 7.675100 38 H 6.888434 5.279137 7.749997 6.355856 7.521728 39 H 8.694029 6.916204 9.573256 7.985592 9.262332 40 H 11.120175 10.203264 12.349188 11.527127 12.540355 41 H 11.113083 9.382157 12.035768 10.451001 11.738705 42 H 9.184623 8.609272 10.342388 9.833619 10.642290 43 H 2.912383 4.307190 4.245364 5.305695 5.284011 44 H 9.821010 8.469899 10.594118 9.349952 10.381473 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347433 3.321926 0.000000 34 H 9.890972 2.564458 1.773120 0.000000 35 H 8.154583 3.051489 4.236477 4.682866 0.000000 36 H 9.893355 2.504637 4.716479 4.516011 1.771004 37 H 8.972748 2.479603 4.892107 4.822745 1.768409 38 H 8.692927 4.021730 2.539357 3.480364 3.449259 39 H 10.407867 4.271543 4.487456 4.651991 3.446746 40 H 13.893072 4.515337 6.118426 4.701977 6.465969 41 H 12.875872 5.759316 6.552774 6.205847 5.491410 42 H 11.941664 4.685879 3.632958 2.541507 6.705528 43 H 6.617418 5.156686 4.593961 5.158964 5.900072 44 H 11.403762 6.843409 4.766234 5.174157 7.101236 45 H 4.570839 6.836190 5.865061 6.895724 6.652773 46 H 4.586158 5.541063 4.534942 5.966337 3.686400 47 H 2.666694 8.938640 7.669743 8.971554 8.119368 48 H 2.667234 8.011644 6.727946 8.300440 5.950366 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930615 4.789797 0.000000 39 H 3.049347 4.601050 2.388798 0.000000 40 H 4.991460 6.190289 5.969478 4.938538 0.000000 41 H 4.431849 6.197464 4.713954 2.494737 4.285381 42 H 6.209051 6.989447 4.556524 5.338183 4.226658 43 H 6.830714 5.667186 6.563009 8.233766 9.336177 44 H 7.100966 8.264488 3.740771 4.579040 6.583830 45 H 7.983022 6.760845 7.385015 9.195122 11.159218 46 H 5.409502 4.816125 4.412975 5.909713 9.447312 47 H 9.682684 8.515711 8.761897 10.623760 13.249894 48 H 7.714791 7.085912 6.473736 7.966025 11.864697 41 42 43 44 45 41 H 0.000000 42 H 6.128441 0.000000 43 H 10.391951 7.462617 0.000000 44 H 5.479780 4.155134 9.288933 0.000000 45 H 11.553208 9.164804 2.250791 10.217524 0.000000 46 H 8.368590 8.082399 4.773562 7.752266 4.281213 47 H 13.082174 11.135007 4.694807 11.497481 2.449593 48 H 10.391721 10.284589 6.323474 9.390775 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1211624370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0813398553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1456 483. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000658 -0.000003366 -0.000002093 2 9 0.000000384 -0.000003607 -0.000000962 3 9 0.000000203 -0.000000251 -0.000000791 4 8 -0.000000214 0.000001430 0.000000626 5 7 -0.000000646 -0.000001845 0.000002968 6 7 0.000000334 0.000000210 -0.000001417 7 7 -0.000000968 -0.000000229 0.000004131 8 7 -0.000001135 -0.000002297 0.000005201 9 7 -0.000000386 0.000005343 0.000000726 10 6 0.000000016 -0.000000357 -0.000000019 11 6 0.000000490 -0.000000654 -0.000001966 12 6 -0.000000264 -0.000001905 0.000001352 13 6 0.000000060 -0.000000334 -0.000000254 14 6 0.000000748 0.000001032 -0.000003250 15 6 0.000000469 -0.000001092 -0.000001774 16 6 0.000000256 -0.000001948 -0.000000726 17 6 -0.000000047 0.000001338 0.000000052 18 6 0.000000341 -0.000000603 -0.000001287 19 6 0.000000302 -0.000001970 -0.000000898 20 6 -0.000000018 0.000001393 -0.000000155 21 6 -0.000000745 -0.000003188 0.000003688 22 6 0.000000494 -0.000002509 -0.000001641 23 6 0.000000156 -0.000000271 -0.000000610 24 6 0.000000184 0.000000657 -0.000000893 25 6 -0.000001284 -0.000000727 0.000005204 26 6 0.000000239 -0.000000012 -0.000000914 27 6 0.000000002 0.000002569 -0.000000429 28 6 0.000000082 0.000001193 -0.000000541 29 6 -0.000000118 0.000003777 0.000000013 30 6 -0.000000092 0.000003091 -0.000000033 31 6 -0.000000336 0.000004305 0.000000423 32 1 0.000000700 -0.000001937 -0.000002536 33 1 -0.000000356 -0.000001692 0.000001701 34 1 -0.000000045 -0.000003344 0.000000755 35 1 0.000000565 0.000002289 -0.000002704 36 1 0.000000768 0.000001336 -0.000003383 37 1 0.000001096 0.000000739 -0.000004628 38 1 -0.000000521 0.000001464 0.000001929 39 1 -0.000000202 0.000002617 0.000000373 40 1 0.000000436 -0.000003267 -0.000001250 41 1 -0.000000124 0.000002693 0.000000046 42 1 -0.000000576 -0.000004490 0.000003095 43 1 0.000000538 -0.000003443 -0.000001654 44 1 -0.000001564 0.000000366 0.000006367 45 1 0.000000364 -0.000001484 -0.000001253 46 1 -0.000000032 0.000003080 -0.000000409 47 1 0.000000087 0.000000651 -0.000000522 48 1 -0.000000299 0.000005248 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006367 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000011 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 47 DE= -2.27D-12 DEPred=-2.03D-11 R= 1.12D-01 Trust test= 1.12D-01 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00133 0.00238 0.00301 0.00337 0.00631 Eigenvalues --- 0.00749 0.00988 0.01364 0.01417 0.01600 Eigenvalues --- 0.01793 0.01879 0.01936 0.02113 0.02120 Eigenvalues --- 0.02180 0.02186 0.02193 0.02226 0.02233 Eigenvalues --- 0.02237 0.02245 0.02256 0.02274 0.02287 Eigenvalues --- 0.02313 0.02317 0.02320 0.02334 0.02453 Eigenvalues --- 0.02512 0.02541 0.03155 0.03278 0.03981 Eigenvalues --- 0.04773 0.04925 0.05221 0.05588 0.05668 Eigenvalues --- 0.05749 0.05763 0.05993 0.06414 0.06606 Eigenvalues --- 0.07799 0.08249 0.08704 0.09381 0.12509 Eigenvalues --- 0.14628 0.15402 0.15627 0.15980 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16026 Eigenvalues --- 0.16048 0.16060 0.16117 0.16652 0.17238 Eigenvalues --- 0.18532 0.19404 0.20469 0.21972 0.22257 Eigenvalues --- 0.22678 0.23011 0.23282 0.24013 0.24179 Eigenvalues --- 0.24388 0.24718 0.24934 0.25043 0.25088 Eigenvalues --- 0.25239 0.25709 0.25927 0.27189 0.27668 Eigenvalues --- 0.28867 0.29337 0.29748 0.31110 0.31912 Eigenvalues --- 0.32829 0.33294 0.34255 0.34944 0.34955 Eigenvalues --- 0.35038 0.35097 0.35333 0.35436 0.35910 Eigenvalues --- 0.35937 0.35982 0.35996 0.36038 0.36069 Eigenvalues --- 0.36148 0.36211 0.36419 0.36539 0.36570 Eigenvalues --- 0.37624 0.41731 0.42407 0.42959 0.43439 Eigenvalues --- 0.43788 0.45208 0.45764 0.46273 0.46671 Eigenvalues --- 0.47191 0.47381 0.48053 0.48168 0.48426 Eigenvalues --- 0.48692 0.49521 0.49867 0.51447 0.52386 Eigenvalues --- 0.53693 0.53799 0.56305 0.57656 0.61629 Eigenvalues --- 0.65277 0.66838 1.29295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.79301529D-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: 0.96667 0.03333 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 -0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 -0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 -0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 -0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 -0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 -0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 -0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 -0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 -0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 -0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 -0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 -0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 -0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 -0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 -0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 -0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 -0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 -0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 -0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 -0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 0.00000 -0.00000 0.00000 0.00000 1.92979 A12 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 -0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 -0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 -0.00000 0.00000 0.00000 1.91428 A20 1.88460 -0.00000 -0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 -0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 -0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 -0.00000 0.00000 1.88114 A24 1.88989 -0.00000 -0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 -0.00000 0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 -0.00000 -0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 -0.00000 -0.00000 0.00000 0.00000 1.89533 A36 1.98668 -0.00000 -0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 -0.00000 0.00000 0.00000 2.17876 A39 2.07522 -0.00000 -0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 -0.00000 -0.00000 0.00000 0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 0.00000 -0.00000 0.00000 0.00000 2.12916 A43 2.05878 0.00000 -0.00000 0.00000 0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 -0.00000 -0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 0.00000 2.20889 A48 2.04419 -0.00000 -0.00000 0.00000 0.00000 2.04419 A49 2.11383 0.00000 -0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 -0.00000 0.00000 0.00000 2.09321 A54 1.92648 -0.00000 0.00000 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-0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 -0.00000 0.00000 0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 -0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 -0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.168586D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573171 2.602394 2 9 0 -3.555966 -0.942258 1.735046 3 9 0 -6.925341 -0.954856 -1.503801 4 8 0 -0.782271 0.312674 -1.216037 5 7 0 -2.180275 1.986195 0.808037 6 7 0 1.562383 -1.045278 0.237844 7 7 0 -1.971434 2.726866 -0.301241 8 7 0 -3.793167 3.458434 0.801921 9 7 0 8.655571 0.780426 -1.744298 10 6 0 -1.502347 -0.185905 -0.116568 11 6 0 -0.864623 -1.548212 0.272393 12 6 0 -1.373797 0.812791 1.053172 13 6 0 -2.968284 -0.396086 -0.486350 14 6 0 -0.773472 -2.475658 -0.936034 15 6 0 0.490710 -1.367168 0.889013 16 6 0 -3.929218 -0.766697 0.446882 17 6 0 -3.407849 -0.222483 -1.795839 18 6 0 2.654874 -0.936545 1.066533 19 6 0 -5.260995 -0.960857 0.140627 20 6 0 -4.735426 -0.407298 -2.156520 21 6 0 -3.275410 2.425746 1.441459 22 6 0 2.395061 -1.185979 2.386778 23 6 0 -5.638978 -0.773570 -1.176844 24 6 0 3.951076 -0.572953 0.484814 25 6 0 -2.963671 3.596882 -0.256585 26 6 0 5.120256 -0.544702 1.252205 27 6 0 4.025833 -0.245074 -0.872687 28 6 0 6.330431 -0.196283 0.684968 29 6 0 5.231499 0.104045 -1.451120 30 6 0 6.392595 0.130817 -0.673647 31 6 0 7.641061 0.489394 -1.264459 32 1 0 -1.520558 -1.988215 1.024424 33 1 0 -0.330048 1.111107 1.134371 34 1 0 -1.696951 0.379139 1.994460 35 1 0 -0.096417 -2.052515 -1.673588 36 1 0 -1.753604 -2.609448 -1.390729 37 1 0 -0.395707 -3.450312 -0.632503 38 1 0 -1.018348 1.250854 -1.305926 39 1 0 -2.679192 0.058493 -2.541333 40 1 0 -5.972367 -1.243641 0.900846 41 1 0 -5.069647 -0.271756 -3.174080 42 1 0 -3.644164 1.973912 2.347045 43 1 0 3.069484 -1.163971 3.225228 44 1 0 -3.084411 4.355386 -1.011586 45 1 0 5.089832 -0.802546 2.301307 46 1 0 3.122173 -0.267593 -1.463122 47 1 0 7.229055 -0.178227 1.284225 48 1 0 5.281136 0.356913 -2.500315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430259 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523468 4.239944 6.279073 0.000000 5 N 4.942817 3.365666 6.042353 2.975224 0.000000 6 N 2.557727 5.333829 8.665043 3.074932 4.849994 7 N 5.855499 4.485496 6.288277 2.842408 1.350076 8 N 7.009355 4.504783 5.882516 4.799318 2.183792 9 N 9.330047 12.813864 15.679090 9.464180 11.197493 10 C 3.789013 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122477 6.343441 2.384346 3.809184 12 C 3.545650 2.882188 6.362573 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411107 2.823412 14 C 3.953876 4.150693 6.362444 2.802370 4.992895 15 C 1.743993 4.155948 7.803421 2.978857 4.287862 16 C 5.207842 1.352592 3.580129 3.719357 3.281409 17 C 6.196309 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246718 9.919046 4.310991 5.655784 19 C 6.517455 2.334446 2.339708 4.849885 4.315250 20 C 7.349438 4.101414 2.349807 4.126779 4.587614 21 C 5.786427 3.392396 5.781438 4.212255 1.339309 22 C 1.710950 5.991567 10.102471 5.032064 5.786951 23 C 7.459579 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619393 11.063313 5.107035 6.651855 25 C 6.974162 4.992113 6.161875 4.057718 2.083613 26 C 4.695260 8.698736 12.363665 6.455009 7.739540 27 C 4.961882 8.047982 10.992284 4.852508 6.805818 28 C 6.066075 9.969954 13.456658 7.379931 8.786949 29 C 6.276552 9.405634 12.202984 6.021978 7.973749 30 C 6.749781 10.292092 13.387878 7.197636 8.895612 31 C 8.172932 11.679901 14.639782 8.425325 10.148610 32 H 2.789929 2.396225 6.055694 3.295273 4.034598 33 H 3.242038 3.870874 7.397705 2.523176 2.072585 34 H 3.183087 2.295500 6.430663 3.338914 2.055196 35 H 4.383787 4.981962 6.918663 2.504770 5.178041 36 H 4.821770 3.974733 5.431143 3.084283 5.112391 37 H 3.909443 4.677913 7.044330 3.827533 5.900462 38 H 5.133292 4.527334 6.308477 0.971594 2.521832 39 H 6.389699 4.478577 4.486996 2.327945 3.896566 40 H 6.934937 2.574046 2.602669 5.817251 4.982010 41 H 8.297134 5.180765 2.588447 4.749430 5.413323 42 H 5.647111 2.981001 5.845753 4.862684 2.124070 43 H 2.443400 6.794585 11.059113 6.061463 6.582274 44 H 7.928046 5.985932 6.572191 4.656733 3.121146 45 H 4.425356 8.665448 12.604223 6.935201 7.928517 46 H 4.888331 7.435119 10.071074 3.955053 6.193035 47 H 6.764523 10.821445 14.447255 8.406761 9.666797 48 H 7.096621 9.885368 12.317137 6.198082 8.323004 6 7 8 9 10 6 N 0.000000 7 N 5.196879 0.000000 8 N 7.020223 2.251859 0.000000 9 N 7.587845 10.899737 12.985609 0.000000 10 C 3.202609 2.956075 4.401441 10.332793 0.000000 11 C 2.478809 4.453131 5.824369 10.006182 1.553662 12 C 3.569081 2.419770 3.593870 10.412258 1.543442 13 C 4.633881 3.283413 4.146974 11.750771 1.526396 14 C 2.979966 5.376275 6.881314 10.008108 2.538849 15 C 1.294650 4.923411 6.453342 8.843723 2.525640 16 C 5.502635 4.074014 4.242203 12.867469 2.558221 17 C 5.432869 3.604965 4.521723 12.105146 2.540123 18 C 1.375531 6.057566 7.807887 6.845226 4.386990 19 C 6.824593 4.961427 4.703398 14.151177 3.846314 20 C 6.767747 4.572166 4.958237 13.449885 3.829258 21 C 6.074614 2.197277 1.320427 12.458106 3.520215 22 C 2.308910 6.449967 7.897880 7.754129 4.738848 23 C 7.344030 5.144960 5.023184 14.389963 4.310597 24 C 2.447435 6.825161 8.736472 5.378926 5.500118 25 C 6.502252 1.320401 1.351911 12.047926 4.057653 26 C 3.733358 7.962940 9.781460 4.820109 6.772086 27 C 2.818189 6.717602 8.812323 4.821393 5.579963 28 C 4.863640 8.856544 10.763729 3.501652 7.873690 29 C 4.199518 7.751365 9.888009 3.502529 6.870938 30 C 5.054202 8.765565 10.816658 2.586377 7.920907 31 C 6.446895 9.916357 11.992777 1.159385 9.239892 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005837 2.714001 4.196863 9.441262 2.149738 34 H 3.967105 3.295058 3.911308 11.014266 2.193988 35 H 2.723916 5.314275 7.082702 9.199339 2.808058 36 H 4.011814 5.450750 6.766588 10.952953 2.749577 37 H 3.221150 6.383587 7.831416 10.052903 3.485283 38 H 3.783600 2.023950 4.125051 9.695266 1.926941 39 H 5.189710 3.555158 4.896722 11.385662 2.706321 40 H 7.566464 5.763455 5.183455 15.002340 4.704787 41 H 7.498226 5.181107 5.599313 13.839544 4.699082 42 H 6.377490 3.221550 2.147887 13.017181 3.914279 43 H 3.348119 7.279110 8.621776 7.725363 5.746813 44 H 7.233322 2.096517 2.143750 12.294079 4.891554 45 H 4.093860 8.312129 9.965530 5.620250 7.048631 46 H 2.435370 6.021760 8.175306 5.638784 4.817268 47 H 5.827337 9.777641 11.616682 3.482228 8.843058 48 H 4.826259 7.940552 10.142345 3.483925 7.210585 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846003 4.482389 17 C 3.535978 3.650483 1.392163 3.571555 4.870061 18 C 3.659461 4.392101 5.858622 4.258251 2.213720 19 C 4.437390 4.369081 2.443070 4.857127 5.814402 20 C 4.710034 4.805340 2.431539 4.633010 6.124469 21 C 4.792801 2.523592 3.431254 5.994658 5.373551 22 C 3.902226 4.469662 6.135492 4.769062 2.429543 23 C 5.049240 5.067670 2.784220 5.160256 6.495629 24 C 4.918049 5.531510 6.989420 5.287764 3.573274 25 C 5.581919 3.463282 3.999576 6.491099 6.155237 26 C 6.147019 6.637404 8.274608 6.576702 4.716042 27 C 5.189021 5.829581 7.006406 5.292716 4.106066 28 C 7.332580 7.778749 9.374327 7.634700 5.959442 29 C 6.546996 7.099560 8.271479 6.555903 5.487784 30 C 7.508751 7.985227 9.377567 7.629881 6.286344 31 C 8.880339 9.313629 10.674630 8.927697 7.694920 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165103 2.622154 34 H 2.715320 1.085590 2.893385 4.194099 3.009562 35 H 2.152047 4.156550 3.521493 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680740 3.752823 3.734844 39 H 3.713653 3.897882 2.124422 3.553966 4.883448 40 H 5.155266 5.039738 3.415726 5.649823 6.464268 41 H 5.584778 5.718847 3.413953 5.321950 6.973251 42 H 4.943217 2.859524 3.755241 6.230422 5.512337 43 H 4.933971 5.326178 7.128822 5.814201 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334670 6.778323 8.536362 6.903478 4.844099 46 H 4.532829 5.264288 6.169624 4.508817 3.696783 47 H 8.270930 8.662827 10.352204 8.616738 6.853836 48 H 7.006266 7.557991 8.525021 6.865035 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742379 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407101 4.184586 6.827432 4.135672 4.806583 22 C 6.628386 7.217781 1.368491 7.981921 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882767 7.712197 1.466539 9.226656 9.080716 25 C 4.524153 4.141757 7.339663 5.119419 4.773084 26 C 9.087948 9.062172 2.503222 10.448883 10.429418 27 C 8.080606 7.490817 2.473507 9.369328 8.856308 28 C 10.278252 10.049337 3.768726 11.629361 11.426801 29 C 9.395709 8.652386 3.749720 10.665838 10.004932 30 C 10.421178 9.870807 4.258878 11.732900 11.239276 31 C 11.763410 11.084563 5.685850 13.059117 12.440951 32 H 2.761758 3.825384 4.306044 3.978370 4.790937 33 H 4.117379 4.453925 3.620393 5.440109 5.704636 34 H 2.948042 4.201843 4.640093 4.234936 5.203984 35 H 4.565095 3.785438 4.040205 5.581753 4.945742 36 H 3.392026 2.932275 5.317088 4.167096 3.785123 37 H 4.566461 4.565658 4.302534 5.519615 5.515045 38 H 3.951710 2.849640 4.889360 4.998423 4.158082 39 H 3.342594 1.079652 6.516061 3.859752 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347060 4.695050 7.056087 4.011893 5.209906 43 H 7.540482 8.249446 2.209884 8.885544 9.510646 44 H 5.392268 4.655808 8.078521 5.858971 5.169128 45 H 9.207792 9.451648 2.733430 10.575122 10.796487 46 H 7.322523 6.538648 2.658011 8.563301 7.889372 47 H 11.205110 11.073955 4.641720 12.566689 12.451506 48 H 9.735455 8.736729 4.614400 10.947493 10.051553 21 22 23 24 25 21 C 0.000000 22 C 6.789140 0.000000 23 C 4.762098 8.798594 0.000000 24 C 7.882225 2.532677 9.735014 0.000000 25 C 2.086167 7.653701 5.206245 8.108695 0.000000 26 C 8.907669 3.020791 11.032396 1.398810 9.207554 27 C 8.111516 3.764151 9.684027 1.398536 7.999586 28 C 9.985964 4.400318 12.127092 2.417286 10.082409 29 C 9.280345 4.943582 10.909295 2.417778 8.988195 30 C 10.159266 5.203887 12.076004 2.792551 9.986354 31 C 11.412308 6.607490 13.340247 4.219541 11.096515 32 H 4.768277 4.222755 4.825176 5.677405 5.909050 33 H 3.240020 3.777744 6.089208 4.646075 3.879408 34 H 2.643093 4.398644 5.188976 5.923321 4.126215 35 H 6.313821 4.841995 5.709855 4.819751 6.491898 36 H 5.974140 5.788544 4.302595 6.341006 6.424101 37 H 6.864551 4.693788 5.912119 5.331239 7.509907 38 H 3.744706 5.587985 5.046303 5.588220 3.223235 39 H 4.671401 7.182132 3.363702 7.315514 4.221516 40 H 4.585874 8.498539 2.156133 9.954780 5.815717 41 H 5.639061 9.353118 2.136565 9.739183 5.283302 42 H 1.077135 6.816064 4.893437 8.224482 3.142609 43 H 7.505037 1.076257 9.765652 2.938771 8.437281 44 H 3.126886 8.501777 5.732304 8.719279 1.077002 45 H 9.007690 2.723255 11.278552 2.156183 9.526631 46 H 7.524609 4.024159 8.780418 2.138874 7.309406 47 H 10.823547 5.059515 13.114784 3.397059 10.978033 48 H 9.645316 5.881634 11.057958 3.397750 9.138302 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060042 7.489736 8.366106 33 H 5.697491 4.984096 6.802442 6.215284 7.030209 34 H 6.919447 6.431208 8.153818 7.742811 8.521809 35 H 6.168261 4.571786 7.093149 5.752124 6.919111 36 H 7.648414 6.265822 8.688125 7.493888 8.624606 37 H 6.513105 5.466375 7.587184 6.705895 7.675104 38 H 6.888434 5.279134 7.749995 6.355852 7.521724 39 H 8.694030 6.916204 9.573256 7.985592 9.262332 40 H 11.120173 10.203262 12.349186 11.527126 12.540353 41 H 11.113084 9.382157 12.035769 10.451002 11.738706 42 H 9.184615 8.609264 10.342379 9.833609 10.642280 43 H 2.912383 4.307190 4.245364 5.305695 5.284011 44 H 9.821007 8.469893 10.594113 9.349945 10.381466 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347425 3.321927 0.000000 34 H 9.890965 2.564458 1.773120 0.000000 35 H 8.154585 3.051489 4.236476 4.682866 0.000000 36 H 9.893357 2.504637 4.716478 4.516012 1.771004 37 H 8.972753 2.479603 4.892106 4.822745 1.768409 38 H 8.692923 4.021730 2.539357 3.480365 3.449258 39 H 10.407867 4.271541 4.487457 4.651991 3.446747 40 H 13.893070 4.515337 6.118426 4.701977 6.465971 41 H 12.875873 5.759314 6.552775 6.205848 5.491411 42 H 11.941653 4.685881 3.632957 2.541507 6.705530 43 H 6.617418 5.156685 4.593962 5.158962 5.900071 44 H 11.403754 6.843409 4.766234 5.174157 7.101236 45 H 4.570839 6.836190 5.865059 6.895721 6.652773 46 H 4.586158 5.541063 4.534933 5.966331 3.686403 47 H 2.666694 8.938640 7.669738 8.971548 8.119369 48 H 2.667234 8.011644 6.727937 8.300433 5.950369 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930614 4.789796 0.000000 39 H 3.049345 4.601049 2.388798 0.000000 40 H 4.991463 6.190291 5.969477 4.938538 0.000000 41 H 4.431848 6.197463 4.713954 2.494737 4.285381 42 H 6.209055 6.989449 4.556525 5.338187 4.226662 43 H 6.830714 5.667186 6.563011 8.233767 9.336176 44 H 7.100965 8.264488 3.740771 4.579041 6.583828 45 H 7.983022 6.760846 7.385015 9.195122 11.159216 46 H 5.409504 4.816130 4.412971 5.909713 9.447311 47 H 9.682685 8.515714 8.761895 10.623760 13.249892 48 H 7.714794 7.085917 6.473731 7.966025 11.864695 41 42 43 44 45 41 H 0.000000 42 H 6.128446 0.000000 43 H 10.391951 7.462613 0.000000 44 H 5.479780 4.155135 9.288935 0.000000 45 H 11.553208 9.164797 2.250791 10.217523 0.000000 46 H 8.368591 8.082391 4.773562 7.752259 4.281213 47 H 13.082175 11.134998 4.694807 11.497477 2.449593 48 H 10.391722 10.284579 6.323474 9.390765 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212776008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814550201 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 986. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3581 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2709 46. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 2 cycles NFock= 2 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 0.000000714 -0.000003331 -0.000002081 2 9 0.000000378 -0.000003625 -0.000000955 3 9 0.000000185 -0.000000259 -0.000000803 4 8 -0.000000232 0.000001457 0.000000610 5 7 -0.000000574 -0.000001728 0.000002785 6 7 0.000000444 0.000000204 -0.000001511 7 7 -0.000001137 -0.000000337 0.000004216 8 7 -0.000001434 -0.000002329 0.000005093 9 7 -0.000000299 0.000005342 0.000000693 10 6 -0.000000019 -0.000000308 -0.000000014 11 6 0.000000472 -0.000000683 -0.000002009 12 6 -0.000000301 -0.000001852 0.000001368 13 6 0.000000063 -0.000000347 -0.000000280 14 6 0.000000737 0.000001022 -0.000003262 15 6 0.000000354 -0.000001105 -0.000001681 16 6 0.000000294 -0.000001930 -0.000000739 17 6 -0.000000037 0.000001348 0.000000074 18 6 0.000000405 -0.000000590 -0.000001125 19 6 0.000000289 -0.000001991 -0.000000882 20 6 -0.000000000 0.000001404 -0.000000160 21 6 -0.000000611 -0.000003280 0.000003778 22 6 0.000000476 -0.000002503 -0.000001716 23 6 0.000000173 -0.000000270 -0.000000620 24 6 0.000000182 0.000000650 -0.000000844 25 6 -0.000000926 -0.000000668 0.000005264 26 6 0.000000236 0.000000003 -0.000000921 27 6 0.000000002 0.000002562 -0.000000437 28 6 0.000000060 0.000001206 -0.000000589 29 6 -0.000000034 0.000003776 0.000000017 30 6 0.000000015 0.000003110 -0.000000060 31 6 -0.000000578 0.000004259 0.000000514 32 1 0.000000701 -0.000001945 -0.000002527 33 1 -0.000000352 -0.000001706 0.000001705 34 1 -0.000000040 -0.000003355 0.000000766 35 1 0.000000571 0.000002295 -0.000002710 36 1 0.000000772 0.000001338 -0.000003378 37 1 0.000001099 0.000000736 -0.000004623 38 1 -0.000000519 0.000001443 0.000001938 39 1 -0.000000210 0.000002627 0.000000380 40 1 0.000000432 -0.000003276 -0.000001244 41 1 -0.000000126 0.000002697 0.000000051 42 1 -0.000000610 -0.000004495 0.000003126 43 1 0.000000504 -0.000003448 -0.000001697 44 1 -0.000001594 0.000000391 0.000006360 45 1 0.000000361 -0.000001470 -0.000001274 46 1 -0.000000039 0.000003077 -0.000000423 47 1 0.000000066 0.000000652 -0.000000519 48 1 -0.000000313 0.000005232 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006360 RMS 0.000001918 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 0.000000042 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 Trust test= 0.00D+00 RLast= 9.89D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00132 0.00185 0.00294 0.00367 0.00629 Eigenvalues --- 0.00749 0.00988 0.01377 0.01437 0.01602 Eigenvalues --- 0.01812 0.01881 0.01925 0.02112 0.02120 Eigenvalues --- 0.02180 0.02186 0.02202 0.02228 0.02234 Eigenvalues --- 0.02237 0.02244 0.02256 0.02273 0.02288 Eigenvalues --- 0.02313 0.02317 0.02319 0.02333 0.02459 Eigenvalues --- 0.02521 0.02545 0.03161 0.03275 0.04001 Eigenvalues --- 0.04689 0.04926 0.05231 0.05587 0.05669 Eigenvalues --- 0.05746 0.05755 0.06006 0.06469 0.06604 Eigenvalues --- 0.07803 0.08242 0.08705 0.09373 0.12694 Eigenvalues --- 0.14810 0.15387 0.15630 0.15984 0.15995 Eigenvalues --- 0.15999 0.16002 0.16003 0.16011 0.16024 Eigenvalues --- 0.16037 0.16060 0.16111 0.16747 0.17264 Eigenvalues --- 0.18669 0.19409 0.20537 0.21970 0.22267 Eigenvalues --- 0.22775 0.23048 0.23274 0.24038 0.24145 Eigenvalues --- 0.24428 0.24733 0.24932 0.25056 0.25116 Eigenvalues --- 0.25296 0.25708 0.25931 0.27218 0.27761 Eigenvalues --- 0.28867 0.29409 0.29749 0.31190 0.32054 Eigenvalues --- 0.32865 0.33294 0.34242 0.34937 0.34953 Eigenvalues --- 0.35053 0.35085 0.35357 0.35457 0.35929 Eigenvalues --- 0.35935 0.35984 0.36009 0.36047 0.36082 Eigenvalues --- 0.36157 0.36209 0.36418 0.36515 0.36573 Eigenvalues --- 0.37703 0.41822 0.42408 0.42965 0.43443 Eigenvalues --- 0.43769 0.45276 0.45901 0.46271 0.46674 Eigenvalues --- 0.47202 0.47393 0.47963 0.48143 0.48441 Eigenvalues --- 0.48978 0.49469 0.50392 0.51445 0.52694 Eigenvalues --- 0.53721 0.54203 0.56311 0.57669 0.61803 Eigenvalues --- 0.65386 0.66864 1.29478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.78015422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32052943D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49519 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49525 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-2.221700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742511 -1.573092 2.602405 2 9 0 -3.555978 -0.942323 1.735024 3 9 0 -6.925318 -0.954889 -1.503860 4 8 0 -0.782269 0.312729 -1.215995 5 7 0 -2.180325 1.986196 0.808084 6 7 0 1.562396 -1.045262 0.237843 7 7 0 -1.971460 2.726898 -0.301168 8 7 0 -3.793251 3.458398 0.801943 9 7 0 8.655609 0.780292 -1.744346 10 6 0 -1.502353 -0.185880 -0.116545 11 6 0 -0.864612 -1.548184 0.272400 12 6 0 -1.373836 0.812799 1.053214 13 6 0 -2.968282 -0.396076 -0.486350 14 6 0 -0.773454 -2.475615 -0.936038 15 6 0 0.490720 -1.367131 0.889018 16 6 0 -3.929219 -0.766733 0.446861 17 6 0 -3.407836 -0.222440 -1.795838 18 6 0 2.654887 -0.936513 1.066531 19 6 0 -5.260989 -0.960909 0.140587 20 6 0 -4.735406 -0.407268 -2.156538 21 6 0 -3.275493 2.425707 1.441476 22 6 0 2.395069 -1.185912 2.386781 23 6 0 -5.638961 -0.773588 -1.176882 24 6 0 3.951093 -0.572950 0.484803 25 6 0 -2.963719 3.596891 -0.256528 26 6 0 5.120263 -0.544637 1.252207 27 6 0 4.025865 -0.245164 -0.872720 28 6 0 6.330443 -0.196251 0.684960 29 6 0 5.231537 0.103919 -1.451162 30 6 0 6.392623 0.130752 -0.673678 31 6 0 7.641094 0.489292 -1.264500 32 1 0 -1.520540 -1.988203 1.024427 33 1 0 -0.330093 1.111128 1.134435 34 1 0 -1.697000 0.379127 1.994490 35 1 0 -0.096410 -2.052454 -1.673593 36 1 0 -1.753587 -2.609416 -1.390729 37 1 0 -0.395670 -3.450266 -0.632521 38 1 0 -1.018349 1.250910 -1.305866 39 1 0 -2.679177 0.058572 -2.541316 40 1 0 -5.972363 -1.243730 0.900790 41 1 0 -5.069619 -0.271701 -3.174097 42 1 0 -3.644269 1.973845 2.347040 43 1 0 3.069491 -1.163891 3.225232 44 1 0 -3.084449 4.355410 -1.011515 45 1 0 5.089828 -0.802403 2.301327 46 1 0 3.122213 -0.267730 -1.463165 47 1 0 7.229059 -0.178147 1.284227 48 1 0 5.281184 0.356713 -2.500374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430262 0.000000 3 F 8.720045 4.673648 0.000000 4 O 4.523433 4.239945 6.279074 0.000000 5 N 4.942782 3.365689 6.042352 2.975222 0.000000 6 N 2.557727 5.333845 8.665044 3.074937 4.850038 7 N 5.855450 4.485528 6.288301 2.842411 1.350076 8 N 7.009329 4.504807 5.882488 4.799304 2.183792 9 N 9.330047 12.813910 15.679094 9.464212 11.197614 10 C 3.788993 2.866686 5.650182 1.405675 2.456114 11 C 2.830616 3.122465 6.343441 2.384344 3.809186 12 C 3.545616 2.882197 6.362570 2.397776 1.444774 13 C 4.969482 2.361838 4.123801 2.411107 2.823412 14 C 3.953893 4.150662 6.362426 2.802377 4.992895 15 C 1.743993 4.155954 7.803424 2.978844 4.287870 16 C 5.207845 1.352592 3.580129 3.719358 3.281422 17 C 6.196304 3.606545 3.604776 2.741574 3.628397 18 C 2.534033 6.246739 9.919050 4.310982 5.655819 19 C 6.517463 2.334446 2.339708 4.849886 4.315260 20 C 7.349439 4.101414 2.349807 4.126780 4.587602 21 C 5.786407 3.392414 5.781406 4.212243 1.339309 22 C 1.710950 5.991584 10.102478 5.032037 5.786949 23 C 7.459585 3.584200 1.339589 4.976854 4.849605 24 C 3.972344 7.619422 11.063316 5.107039 6.651918 25 C 6.974121 4.992145 6.161883 4.057711 2.083613 26 C 4.695260 8.698759 12.363665 6.454996 7.739569 27 C 4.961884 8.048024 10.992290 4.852549 6.805942 28 C 6.066075 9.969984 13.456659 7.379929 8.787002 29 C 6.276553 9.405680 12.202990 6.022023 7.973885 30 C 6.749782 10.292132 13.387881 7.197659 8.895713 31 C 8.172932 11.679944 14.639785 8.425353 10.148724 32 H 2.789934 2.396209 6.055707 3.295273 4.034596 33 H 3.241983 3.870879 7.397704 2.523178 2.072584 34 H 3.183070 2.295506 6.430657 3.338915 2.055196 35 H 4.383803 4.981934 6.918630 2.504773 5.178041 36 H 4.821782 3.974688 5.431119 3.084302 5.112390 37 H 3.909473 4.677883 7.044320 3.827536 5.900462 38 H 5.133244 4.527344 6.308489 0.971594 2.521828 39 H 6.389690 4.478577 4.486996 2.327946 3.896545 40 H 6.934949 2.574046 2.602670 5.817252 4.982025 41 H 8.297135 5.180764 2.588447 4.749431 5.413306 42 H 5.647107 2.981006 5.845698 4.862671 2.124070 43 H 2.443398 6.794604 11.059123 6.061432 6.582266 44 H 7.928000 5.985967 6.572211 4.656728 3.121146 45 H 4.425355 8.665462 12.604222 6.935170 7.928504 46 H 4.888334 7.435168 10.071084 3.955124 6.193195 47 H 6.764522 10.821469 14.447254 8.406750 9.666829 48 H 7.096623 9.885420 12.317144 6.198147 8.323174 6 7 8 9 10 6 N 0.000000 7 N 5.196910 0.000000 8 N 7.020265 2.251859 0.000000 9 N 7.587845 10.899846 12.985760 0.000000 10 C 3.202627 2.956082 4.401431 10.332833 0.000000 11 C 2.478809 4.453137 5.824363 10.006182 1.553662 12 C 3.569129 2.419769 3.593870 10.412357 1.543442 13 C 4.633890 3.283430 4.146956 11.750797 1.526395 14 C 2.979950 5.376284 6.881298 10.008073 2.538848 15 C 1.294650 4.923409 6.453350 8.843724 2.525639 16 C 5.502645 4.074043 4.242204 12.867501 2.558220 17 C 5.432872 3.604971 4.521679 12.105157 2.540123 18 C 1.375531 6.057579 7.807927 6.845226 4.386999 19 C 6.824599 4.961458 4.703394 14.151200 3.846313 20 C 6.767748 4.572176 4.958190 13.449888 3.829257 21 C 6.074663 2.197277 1.320427 12.458252 3.520204 22 C 2.308909 6.449941 7.897888 7.754130 4.738841 23 C 7.344032 5.144982 5.023156 14.389972 4.310596 24 C 2.447435 6.825202 8.736544 5.378926 5.500138 25 C 6.502285 1.320400 1.351912 12.048055 4.057652 26 C 3.733360 7.962942 9.781501 4.820108 6.772092 27 C 2.818188 6.717718 8.812459 4.821393 5.580010 28 C 4.863641 8.856571 10.763797 3.501651 7.873704 29 C 4.199518 7.751495 9.888165 3.502529 6.870987 30 C 5.054203 8.765650 10.816779 2.586376 7.920941 31 C 6.446896 9.916456 11.992916 1.159385 9.239929 32 H 3.318486 4.918609 5.905944 10.903426 2.133195 33 H 3.005896 2.713993 4.196867 9.441381 2.149739 34 H 3.967160 3.295058 3.911310 11.014370 2.193989 35 H 2.723905 5.314280 7.082683 9.199310 2.808055 36 H 4.011803 5.450767 6.766565 10.952924 2.749580 37 H 3.221118 6.383594 7.831404 10.052832 3.485283 38 H 3.783608 2.023952 4.125039 9.695319 1.926943 39 H 5.189712 3.555150 4.896668 11.385667 2.706322 40 H 7.566471 5.763490 5.183465 15.002366 4.704785 41 H 7.498224 5.181111 5.599254 13.839537 4.699082 42 H 6.377545 3.221550 2.147887 13.017335 3.914264 43 H 3.348119 7.279075 8.621782 7.725365 5.746803 44 H 7.233348 2.096518 2.143750 12.294205 4.891555 45 H 4.093864 8.312084 9.965524 5.620249 7.048621 46 H 2.435368 6.021922 8.175475 5.638784 4.817334 47 H 5.827339 9.777644 11.616728 3.482228 8.843064 48 H 4.826257 7.940727 10.142541 3.483926 7.210647 11 12 13 14 15 11 C 0.000000 12 C 2.538350 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526027 3.889890 3.056791 0.000000 15 C 1.499975 2.873260 3.846983 2.481472 0.000000 16 C 3.167478 3.064729 1.389845 3.845977 4.482392 17 C 3.535985 3.650476 1.392163 3.571557 4.870062 18 C 3.659461 4.392138 5.858629 4.258243 2.213721 19 C 4.437386 4.369082 2.443070 4.857100 5.814406 20 C 4.710040 4.805333 2.431539 4.633006 6.124471 21 C 4.792796 2.523592 3.431232 5.994642 5.373564 22 C 3.902226 4.469664 6.135491 4.769067 2.429543 23 C 5.049240 5.067666 2.784220 5.160239 6.495631 24 C 4.918050 5.531569 6.989432 5.287747 3.573275 25 C 5.581918 3.463282 3.999578 6.491096 6.155237 26 C 6.147020 6.637436 8.274612 6.576701 4.716044 27 C 5.189020 5.829689 7.006435 5.292672 4.106066 28 C 7.332581 7.778799 9.374336 7.634690 5.959443 29 C 6.546995 7.099673 8.271510 6.555857 5.487784 30 C 7.508751 7.985313 9.377588 7.629852 6.286344 31 C 8.880339 9.313723 10.674655 8.927664 7.694920 32 H 1.090598 2.804989 2.629310 2.153864 2.109321 33 H 2.846183 1.088576 3.443639 4.165112 2.622162 34 H 2.715325 1.085590 2.893382 4.194101 3.009586 35 H 2.152047 4.156556 3.521474 1.086941 2.716866 36 H 2.163905 4.222395 2.681838 1.088718 3.431826 37 H 2.157940 4.687455 3.995970 1.088480 2.727677 38 H 3.217062 2.425608 2.680747 3.752830 3.734829 39 H 3.713664 3.897873 2.124422 3.553983 4.883448 40 H 5.155258 5.039742 3.415726 5.649791 6.464272 41 H 5.584786 5.718838 3.413953 5.321953 6.973252 42 H 4.943209 2.859524 3.755207 6.230399 5.512358 43 H 4.933971 5.326174 7.128820 5.814208 3.485579 44 H 6.436501 4.442904 4.781832 7.211748 7.010088 45 H 6.334674 6.778319 8.536356 6.903495 4.844102 46 H 4.532828 5.264425 6.169665 4.508752 3.696783 47 H 8.270932 8.662860 10.352207 8.616736 6.853837 48 H 7.006263 7.558128 8.525061 6.864975 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615380 6.742378 0.000000 19 C 1.380261 2.780153 7.969884 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407094 4.184544 6.827481 4.135659 4.806538 22 C 6.628395 7.217776 1.368491 7.981932 8.490684 23 C 2.357925 2.380082 8.593448 1.383357 1.382146 24 C 7.882785 7.712199 1.466538 9.226670 9.080715 25 C 4.524175 4.141740 7.339684 5.119442 4.773071 26 C 9.087960 9.062166 2.503222 10.448893 10.429411 27 C 8.080636 7.490832 2.473507 9.369350 8.856316 28 C 10.278268 10.049334 3.768726 11.629374 11.426795 29 C 9.395742 8.652403 3.749720 10.665862 10.004940 30 C 10.421204 9.870814 4.258879 11.732920 11.239278 31 C 11.763439 11.084572 5.685850 13.059138 12.440953 32 H 2.761758 3.825402 4.306044 3.978374 4.790956 33 H 4.117381 4.453921 3.620435 5.440111 5.704631 34 H 2.948041 4.201836 4.640144 4.234934 5.203975 35 H 4.565065 3.785424 4.040202 5.581719 4.945721 36 H 3.391989 2.932287 5.317083 4.167057 3.785124 37 H 4.566441 4.565667 4.302514 5.519594 5.515050 38 H 3.951721 2.849646 4.889350 4.998436 4.158090 39 H 3.342594 1.079652 6.516055 3.859753 2.143161 40 H 2.146629 3.858969 8.634309 1.078866 3.402497 41 H 3.828434 2.159525 8.837018 3.390982 1.079585 42 H 3.347034 4.694998 7.056150 4.011857 5.209846 43 H 7.540492 8.249439 2.209884 8.885558 9.510644 44 H 5.392295 4.655799 8.078533 5.859003 5.169125 45 H 9.207796 9.451635 2.733431 10.575127 10.796477 46 H 7.322561 6.538675 2.658012 8.563328 7.889386 47 H 11.205123 11.073947 4.641720 12.566699 12.451497 48 H 9.735494 8.736753 4.614400 10.947521 10.051566 21 22 23 24 25 21 C 0.000000 22 C 6.789158 0.000000 23 C 4.762066 8.798599 0.000000 24 C 7.882303 2.532677 9.735019 0.000000 25 C 2.086167 7.653685 5.206252 8.108746 0.000000 26 C 8.907720 3.020790 11.032397 1.398810 9.207567 27 C 8.111650 3.764153 9.684039 1.398536 7.999710 28 C 9.986039 4.400318 12.127094 2.417286 10.082449 29 C 9.280496 4.943584 10.909307 2.417778 8.988338 30 C 10.159387 5.203888 12.076011 2.792551 9.986454 31 C 11.412444 6.607491 13.340255 4.219542 11.096632 32 H 4.768269 4.222757 4.825188 5.677403 5.909051 33 H 3.240026 3.777734 6.089206 4.646148 3.879405 34 H 2.643095 4.398667 5.188970 5.923391 4.126216 35 H 6.313806 4.842003 5.709824 4.819739 6.491889 36 H 5.974115 5.788548 4.302572 6.340992 6.424101 37 H 6.864540 4.693795 5.912109 5.331202 7.509905 38 H 3.744695 5.587949 5.046314 5.588230 3.223229 39 H 4.671355 7.182120 3.363702 7.315510 4.221484 40 H 4.585872 8.498555 2.156134 9.954796 5.815749 41 H 5.639009 9.353113 2.136565 9.739176 5.283278 42 H 1.077136 6.816102 4.893384 8.224574 3.142609 43 H 7.505053 1.076257 9.765659 2.938772 8.437258 44 H 3.126886 8.501752 5.732321 8.719320 1.077002 45 H 9.007698 2.723253 11.278550 2.156183 9.526596 46 H 7.524772 4.024163 8.780434 2.138874 7.309572 47 H 10.823603 5.059513 13.114784 3.397059 10.978049 48 H 9.645499 5.881636 11.057974 3.397750 9.138492 26 27 28 29 30 26 C 0.000000 27 C 2.408880 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709098 3.709825 2.447073 2.447309 1.426991 32 H 6.799708 6.115551 8.060042 7.489731 8.366103 33 H 5.697526 4.984232 6.802500 6.215425 7.030314 34 H 6.919494 6.431315 8.153881 7.742924 8.521901 35 H 6.168265 4.571744 7.093145 5.752081 6.919087 36 H 7.648414 6.265787 8.688118 7.493850 8.624582 37 H 6.513094 5.466292 7.587158 6.705808 7.675044 38 H 6.888416 5.279199 7.749994 6.355924 7.521763 39 H 8.694017 6.916216 9.573246 7.985604 9.262334 40 H 11.120188 10.203285 12.349204 11.527151 12.540376 41 H 11.113072 9.382157 12.035757 10.451001 11.738699 42 H 9.184685 8.609402 10.342471 9.833763 10.642412 43 H 2.912382 4.307193 4.245364 5.305699 5.284013 44 H 9.821007 8.470012 10.594142 9.350085 10.381558 45 H 1.080751 3.393686 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861643 2.141848 3.387869 47 H 2.140645 3.862300 1.080259 3.398825 2.151380 48 H 3.862667 2.141808 3.398980 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762823 0.000000 33 H 8.347538 3.321915 0.000000 34 H 9.891065 2.564451 1.773120 0.000000 35 H 8.154557 3.051489 4.236493 4.682873 0.000000 36 H 9.893329 2.504634 4.716485 4.516004 1.771004 37 H 8.972686 2.479605 4.892111 4.822748 1.768408 38 H 8.692970 4.021731 2.539351 3.480362 3.449261 39 H 10.407871 4.271563 4.487451 4.651984 3.446745 40 H 13.893094 4.515335 6.118428 4.701976 6.465934 41 H 12.875866 5.759336 6.552769 6.205838 5.491394 42 H 11.941798 4.685867 3.632968 2.541510 6.705510 43 H 6.617421 5.156687 4.593943 5.158980 5.900081 44 H 11.403866 6.843413 4.766229 5.174157 7.101228 45 H 4.570838 6.836195 5.865047 6.895737 6.652795 46 H 4.586157 5.541056 4.535107 5.966458 3.686334 47 H 2.666694 8.938640 7.669775 8.971597 8.119373 48 H 2.667234 8.011636 6.728106 8.300564 5.950309 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930635 4.789800 0.000000 39 H 3.049381 4.601070 2.388798 0.000000 40 H 4.991415 6.190263 5.969491 4.938538 0.000000 41 H 4.431860 6.197475 4.713960 2.494736 4.285381 42 H 6.209015 6.989432 4.556514 5.338136 4.226636 43 H 6.830719 5.667196 6.562968 8.233752 9.336195 44 H 7.100972 8.264488 3.740767 4.579013 6.583869 45 H 7.983038 6.760867 7.384968 9.195102 11.159227 46 H 5.409452 4.816016 4.413079 5.909738 9.447337 47 H 9.682685 8.515702 8.761879 10.623744 13.249907 48 H 7.714742 7.085806 6.473836 7.966047 11.864724 41 42 43 44 45 41 H 0.000000 42 H 6.128381 0.000000 43 H 10.391946 7.462653 0.000000 44 H 5.479765 4.155134 9.288901 0.000000 45 H 11.553193 9.164829 2.250785 10.217473 0.000000 46 H 8.368598 8.082550 4.773568 7.752423 4.281213 47 H 13.082159 11.135076 4.694805 11.497478 2.449591 48 H 10.391725 10.284759 6.323479 9.390958 4.943329 46 47 48 46 H 0.000000 47 H 4.941899 0.000000 48 H 2.475255 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897537 0.0621761 0.0603886 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1197997210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0799771307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000004 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2150. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2497 2071. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1294 810. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 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 0.000000352 -0.000003442 -0.000002191 2 9 0.000000232 -0.000003553 -0.000000993 3 9 0.000000413 -0.000000222 -0.000000684 4 8 -0.000000245 0.000001460 0.000000712 5 7 -0.000000610 -0.000002114 0.000003268 6 7 0.000000055 0.000000108 -0.000001136 7 7 -0.000000755 -0.000000421 0.000003540 8 7 -0.000000420 -0.000002540 0.000005295 9 7 -0.000000546 0.000005336 0.000000765 10 6 0.000000264 -0.000000371 -0.000000221 11 6 0.000000548 -0.000000579 -0.000001721 12 6 -0.000000155 -0.000001742 0.000001426 13 6 -0.000000001 -0.000000214 -0.000000249 14 6 0.000000779 0.000000903 -0.000003339 15 6 0.000000857 -0.000001007 -0.000001930 16 6 -0.000000005 -0.000002044 -0.000000430 17 6 -0.000000110 0.000001308 -0.000000074 18 6 -0.000000065 -0.000000579 -0.000001749 19 6 0.000000636 -0.000001904 -0.000000718 20 6 -0.000000048 0.000001347 -0.000000101 21 6 -0.000001216 -0.000002899 0.000003704 22 6 0.000000700 -0.000002581 -0.000001391 23 6 -0.000000147 -0.000000254 -0.000001002 24 6 0.000000362 0.000000665 -0.000000881 25 6 -0.000001978 -0.000000409 0.000005465 26 6 0.000000316 -0.000000041 -0.000000809 27 6 0.000000043 0.000002673 -0.000000801 28 6 0.000000054 0.000001118 -0.000000329 29 6 -0.000000366 0.000003732 0.000000104 30 6 -0.000000217 0.000003106 -0.000000187 31 6 0.000000038 0.000004386 0.000000342 32 1 0.000000700 -0.000001957 -0.000002572 33 1 -0.000000351 -0.000001627 0.000001762 34 1 -0.000000043 -0.000003436 0.000000619 35 1 0.000000565 0.000002303 -0.000002688 36 1 0.000000792 0.000001345 -0.000003359 37 1 0.000001072 0.000000799 -0.000004640 38 1 -0.000000583 0.000001420 0.000001945 39 1 -0.000000154 0.000002618 0.000000394 40 1 0.000000388 -0.000003257 -0.000001259 41 1 -0.000000133 0.000002686 0.000000046 42 1 -0.000000509 -0.000004505 0.000002952 43 1 0.000000703 -0.000003410 -0.000001538 44 1 -0.000001456 0.000000280 0.000006343 45 1 0.000000336 -0.000001506 -0.000001214 46 1 0.000000036 0.000003091 -0.000000313 47 1 0.000000156 0.000000654 -0.000000498 48 1 -0.000000286 0.000005278 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006343 RMS 0.000001924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000112 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= 2.50D-11 DEPred=-2.22D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00146 0.00238 0.00309 0.00358 0.00633 Eigenvalues --- 0.00745 0.00987 0.01352 0.01433 0.01601 Eigenvalues --- 0.01807 0.01882 0.01938 0.02115 0.02121 Eigenvalues --- 0.02180 0.02185 0.02203 0.02227 0.02236 Eigenvalues --- 0.02238 0.02243 0.02256 0.02275 0.02288 Eigenvalues --- 0.02314 0.02317 0.02321 0.02334 0.02464 Eigenvalues --- 0.02518 0.02545 0.03170 0.03276 0.03995 Eigenvalues --- 0.04697 0.04922 0.05216 0.05586 0.05668 Eigenvalues --- 0.05748 0.05780 0.05998 0.06444 0.06606 Eigenvalues --- 0.07782 0.08285 0.08712 0.09373 0.12493 Eigenvalues --- 0.14658 0.15383 0.15624 0.15966 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16016 Eigenvalues --- 0.16027 0.16056 0.16113 0.16655 0.17267 Eigenvalues --- 0.18664 0.19365 0.20541 0.21984 0.22207 Eigenvalues --- 0.22729 0.23016 0.23247 0.23988 0.24074 Eigenvalues --- 0.24381 0.24737 0.24922 0.25023 0.25107 Eigenvalues --- 0.25240 0.25736 0.25954 0.27216 0.27727 Eigenvalues --- 0.28863 0.29325 0.29757 0.31080 0.32049 Eigenvalues --- 0.32842 0.33320 0.34245 0.34927 0.34952 Eigenvalues --- 0.35037 0.35077 0.35347 0.35450 0.35903 Eigenvalues --- 0.35936 0.35986 0.35990 0.36038 0.36073 Eigenvalues --- 0.36146 0.36241 0.36417 0.36556 0.36579 Eigenvalues --- 0.37675 0.41762 0.42390 0.42960 0.43434 Eigenvalues --- 0.43818 0.45146 0.45861 0.46263 0.46434 Eigenvalues --- 0.47197 0.47372 0.47927 0.48163 0.48445 Eigenvalues --- 0.48781 0.49472 0.49888 0.51489 0.52802 Eigenvalues --- 0.53708 0.53913 0.56239 0.57633 0.61800 Eigenvalues --- 0.65306 0.66872 1.29390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.85477035D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45755551D-03 Quartic linear search produced a step of -0.63135. Iteration 1 RMS(Cart)= 0.00003673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 -0.00000 0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49519 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49525 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 0.00000 -0.00000 2.19092 R16 2.93600 0.00000 -0.00000 0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 -0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 -0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 -0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 -0.00000 0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 -0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 -0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 -0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 0.00000 1.55971 A2 1.86543 -0.00000 -0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 -0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 -0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 -0.00000 0.00000 -0.00000 1.92979 A12 1.92138 0.00000 -0.00000 -0.00000 -0.00000 1.92138 A13 1.91147 0.00000 -0.00000 0.00000 -0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 -0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 -0.00000 0.00000 -0.00000 1.85409 A18 1.92294 0.00000 -0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 -0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 -0.00000 0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 -0.00000 0.00000 0.00000 1.88114 A24 1.88990 -0.00000 -0.00000 0.00000 -0.00000 1.88990 A25 1.95397 0.00000 -0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 -0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 -0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 -0.00000 -0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 -0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 -0.00000 0.00000 1.92208 A33 1.90204 0.00000 -0.00000 0.00000 0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 -0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 -0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 0.00000 2.04802 A41 2.15992 -0.00000 -0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 -0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20890 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 -0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 -0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 -0.00000 0.00000 2.09321 A54 1.92648 -0.00000 -0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 -0.00000 -0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92432 -0.00000 -0.00000 -0.00000 -0.00000 1.92432 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 0.00000 -0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 -0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 -0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 -0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 -0.00000 0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 -0.00000 0.00000 2.07498 A66 2.00433 -0.00000 -0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 -0.00000 -0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 -0.00000 -0.00000 0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 -0.00000 0.00000 -0.00000 2.09924 A71 2.07546 0.00000 0.00000 -0.00000 0.00000 2.07546 A72 2.10843 -0.00000 -0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 -0.00000 -0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 -0.00000 -0.00000 -0.00000 2.09072 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 0.00000 -0.00000 0.00000 -0.00000 2.09199 A78 2.09065 0.00000 -0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 -0.00000 0.00000 2.10093 A80 2.09160 -0.00000 -0.00000 0.00000 -0.00000 2.09160 A81 2.09312 0.00000 0.00000 -0.00000 0.00000 2.09312 A82 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 0.00000 -0.00000 0.00000 -0.00000 2.09593 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 -0.00000 -0.00000 0.00000 -0.00000 3.14189 D1 0.00555 -0.00000 -0.00000 0.00000 -0.00000 0.00555 D2 -3.12944 -0.00000 -0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13680 -0.00000 -0.00000 0.00000 -0.00000 3.13680 D5 -2.88292 0.00000 -0.00001 -0.00000 -0.00001 -2.88293 D6 -0.80603 -0.00000 -0.00001 -0.00000 -0.00001 -0.80604 D7 1.31715 -0.00000 -0.00001 -0.00000 -0.00001 1.31714 D8 3.02619 0.00000 0.00001 0.00000 0.00001 3.02620 D9 0.01495 0.00000 -0.00000 0.00000 0.00000 0.01495 D10 -1.01324 0.00000 0.00001 0.00000 0.00001 -1.01322 D11 1.06157 0.00000 0.00001 0.00000 0.00001 1.06158 D12 3.12966 0.00000 0.00001 0.00000 0.00002 3.12967 D13 1.96781 0.00000 0.00002 0.00001 0.00002 1.96783 D14 -2.24058 0.00000 0.00002 0.00001 0.00002 -2.24055 D15 -0.17249 0.00000 0.00002 0.00001 0.00003 -0.17246 D16 -0.02138 -0.00000 -0.00000 -0.00000 -0.00000 -0.02138 D17 3.12590 -0.00000 -0.00000 -0.00000 -0.00000 3.12590 D18 -3.01537 -0.00000 -0.00001 -0.00000 -0.00001 -3.01538 D19 0.13191 -0.00000 -0.00001 -0.00000 -0.00001 0.13190 D20 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.13032 -0.00000 0.00000 -0.00000 -0.00000 3.13032 D22 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D23 -3.13819 0.00000 0.00000 -0.00000 0.00000 -3.13818 D24 -0.00414 0.00000 0.00000 -0.00000 0.00000 -0.00413 D25 3.13205 -0.00000 0.00000 0.00000 0.00000 3.13205 D26 0.01740 0.00000 0.00000 -0.00000 0.00000 0.01740 D27 -3.13018 0.00000 0.00000 0.00000 0.00000 -3.13018 D28 -0.00812 -0.00000 -0.00000 0.00000 -0.00000 -0.00813 D29 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D30 -0.91866 0.00000 0.00001 0.00000 0.00001 -0.91865 D31 1.23421 0.00000 0.00001 -0.00000 0.00001 1.23422 D32 -2.99910 0.00000 0.00001 0.00000 0.00001 -2.99909 D33 -2.97989 0.00000 0.00001 0.00000 0.00001 -2.97988 D34 -0.82702 0.00000 0.00001 -0.00000 0.00001 -0.82701 D35 1.22285 0.00000 0.00001 0.00000 0.00001 1.22286 D36 1.17618 0.00000 0.00001 0.00000 0.00001 1.17619 D37 -2.95413 0.00000 0.00001 0.00000 0.00001 -2.95412 D38 -0.90426 0.00000 0.00001 0.00000 0.00001 -0.90425 D39 1.28842 0.00000 0.00000 0.00000 0.00000 1.28842 D40 -0.79379 0.00000 0.00000 0.00000 0.00000 -0.79379 D41 -2.89761 0.00000 0.00000 0.00000 0.00000 -2.89761 D42 -2.94920 -0.00000 0.00000 0.00000 0.00000 -2.94919 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25178 D44 -0.85204 -0.00000 0.00000 0.00000 0.00000 -0.85204 D45 -0.83387 0.00000 0.00000 0.00000 0.00000 -0.83386 D46 -2.91608 0.00000 0.00000 0.00000 0.00000 -2.91608 D47 1.26329 0.00000 0.00000 0.00000 0.00000 1.26329 D48 -3.03772 0.00000 0.00001 0.00000 0.00001 -3.03771 D49 0.10449 0.00000 0.00001 0.00000 0.00001 0.10450 D50 1.18642 0.00000 0.00001 0.00000 0.00001 1.18643 D51 -1.95456 0.00000 0.00001 0.00000 0.00001 -1.95455 D52 -0.93476 0.00000 0.00001 0.00000 0.00001 -0.93475 D53 2.20744 0.00000 0.00001 0.00000 0.00001 2.20746 D54 1.12726 -0.00000 0.00000 -0.00000 0.00000 1.12727 D55 -0.97175 -0.00000 0.00000 -0.00000 0.00000 -0.97175 D56 -3.06665 -0.00000 0.00000 -0.00000 0.00000 -3.06665 D57 -1.03969 -0.00000 0.00000 -0.00000 0.00000 -1.03969 D58 -3.13871 -0.00000 0.00000 -0.00000 0.00000 -3.13871 D59 1.04957 -0.00000 0.00000 -0.00000 0.00000 1.04958 D60 -3.11193 0.00000 0.00000 -0.00000 0.00000 -3.11193 D61 1.07224 0.00000 0.00000 -0.00000 0.00000 1.07224 D62 -1.02266 0.00000 0.00000 -0.00000 0.00000 -1.02266 D63 1.84806 0.00000 0.00002 -0.00000 0.00002 1.84808 D64 -1.28618 0.00000 0.00002 -0.00000 0.00002 -1.28615 D65 -2.27363 0.00000 0.00003 -0.00000 0.00002 -2.27361 D66 0.87532 0.00000 0.00003 -0.00000 0.00002 0.87534 D67 -0.18332 0.00000 0.00003 -0.00000 0.00002 -0.18329 D68 2.96563 0.00000 0.00003 -0.00000 0.00002 2.96565 D69 0.00602 0.00000 -0.00000 -0.00000 -0.00000 0.00602 D70 3.13936 -0.00000 -0.00000 -0.00000 -0.00000 3.13936 D71 -3.13616 0.00000 -0.00000 -0.00000 -0.00000 -3.13616 D72 -0.00282 -0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D73 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D74 0.00703 0.00000 -0.00000 -0.00000 -0.00000 0.00703 D75 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D76 -3.13398 -0.00000 0.00000 -0.00000 0.00000 -3.13398 D77 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D78 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00248 D79 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D80 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D81 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D82 -3.14078 0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D84 -0.00600 -0.00000 0.00000 0.00000 0.00000 -0.00600 D85 0.00377 -0.00000 -0.00000 -0.00000 -0.00000 0.00376 D86 -3.13807 0.00000 0.00000 -0.00000 0.00000 -3.13807 D87 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14111 D88 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D89 -3.05528 0.00000 0.00003 -0.00001 0.00001 -3.05527 D90 0.08616 0.00000 0.00003 -0.00001 0.00002 0.08618 D91 0.08971 0.00000 0.00003 -0.00001 0.00002 0.08973 D92 -3.05203 0.00000 0.00003 -0.00001 0.00002 -3.05201 D93 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D94 -0.00053 -0.00000 0.00000 -0.00000 0.00000 -0.00053 D95 -0.00295 -0.00000 0.00000 0.00000 0.00000 -0.00295 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13977 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D98 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D99 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D100 3.14055 0.00000 -0.00000 0.00000 -0.00000 3.14055 D101 -3.13888 0.00000 0.00000 -0.00000 0.00000 -3.13887 D102 0.00939 0.00000 0.00000 -0.00000 0.00000 0.00939 D103 0.00286 0.00000 0.00000 -0.00000 0.00000 0.00287 D104 -3.13206 -0.00000 0.00000 -0.00000 0.00000 -3.13206 D105 3.13977 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 0.00000 -0.00000 0.00000 -0.00000 3.13307 D112 -0.00510 0.00000 -0.00000 0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 -0.00000 0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 0.00000 -0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 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 0.000037 0.000004 NO Predicted change in Energy=-5.110957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742507 -1.573140 2.602395 2 9 0 -3.555972 -0.942282 1.735037 3 9 0 -6.925333 -0.954868 -1.503825 4 8 0 -0.782271 0.312699 -1.216021 5 7 0 -2.180296 1.986194 0.808058 6 7 0 1.562389 -1.045272 0.237841 7 7 0 -1.971452 2.726877 -0.301211 8 7 0 -3.793200 3.458421 0.801941 9 7 0 8.655590 0.780370 -1.744314 10 6 0 -1.502350 -0.185894 -0.116560 11 6 0 -0.864618 -1.548200 0.272393 12 6 0 -1.373813 0.812794 1.053189 13 6 0 -2.968284 -0.396081 -0.486351 14 6 0 -0.773464 -2.475639 -0.936040 15 6 0 0.490714 -1.367153 0.889012 16 6 0 -3.929219 -0.766709 0.446873 17 6 0 -3.407844 -0.222466 -1.795840 18 6 0 2.654879 -0.936533 1.066530 19 6 0 -5.260993 -0.960876 0.140610 20 6 0 -4.735419 -0.407287 -2.156529 21 6 0 -3.275440 2.425731 1.441475 22 6 0 2.395064 -1.185954 2.386777 23 6 0 -5.638972 -0.773576 -1.176860 24 6 0 3.951084 -0.572953 0.484809 25 6 0 -2.963696 3.596886 -0.256555 26 6 0 5.120256 -0.544664 1.252209 27 6 0 4.025850 -0.245124 -0.872705 28 6 0 6.330434 -0.196259 0.684969 29 6 0 5.231520 0.103980 -1.451140 30 6 0 6.392608 0.130789 -0.673658 31 6 0 7.641077 0.489351 -1.264473 32 1 0 -1.520551 -1.988211 1.024422 33 1 0 -0.330067 1.111116 1.134396 34 1 0 -1.696970 0.379131 1.994471 35 1 0 -0.096414 -2.052486 -1.673594 36 1 0 -1.753597 -2.609433 -1.390733 37 1 0 -0.395690 -3.450292 -0.632516 38 1 0 -1.018352 1.250878 -1.305903 39 1 0 -2.679186 0.058523 -2.541327 40 1 0 -5.972367 -1.243674 0.900823 41 1 0 -5.069636 -0.271735 -3.174088 42 1 0 -3.644199 1.973886 2.347054 43 1 0 3.069487 -1.163941 3.225227 44 1 0 -3.084434 4.355395 -1.011550 45 1 0 5.089825 -0.802465 2.301321 46 1 0 3.122196 -0.267672 -1.463147 47 1 0 7.229052 -0.178173 1.284234 48 1 0 5.281163 0.356808 -2.500344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430261 0.000000 3 F 8.720038 4.673647 0.000000 4 O 4.523454 4.239945 6.279073 0.000000 5 N 4.942801 3.365672 6.042352 2.975223 0.000000 6 N 2.557727 5.333838 8.665044 3.074936 4.850013 7 N 5.855480 4.485503 6.288280 2.842408 1.350076 8 N 7.009342 4.504790 5.882511 4.799316 2.183792 9 N 9.330047 12.813885 15.679095 9.464197 11.197546 10 C 3.789005 2.866688 5.650183 1.405675 2.456114 11 C 2.830616 3.122475 6.343442 2.384345 3.809185 12 C 3.545636 2.882191 6.362572 2.397776 1.444774 13 C 4.969486 2.361838 4.123801 2.411107 2.823411 14 C 3.953883 4.150685 6.362437 2.802372 4.992895 15 C 1.743993 4.155953 7.803423 2.978852 4.287865 16 C 5.207843 1.352592 3.580129 3.719358 3.281412 17 C 6.196306 3.606545 3.604776 2.741573 3.628407 18 C 2.534032 6.246728 9.919049 4.310989 5.655799 19 C 6.517458 2.334446 2.339708 4.849885 4.315252 20 C 7.349438 4.101414 2.349807 4.126779 4.587611 21 C 5.786415 3.392401 5.781433 4.212253 1.339309 22 C 1.710950 5.991575 10.102474 5.032054 5.786951 23 C 7.459581 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619407 11.063316 5.107039 6.651883 25 C 6.974145 4.992121 6.161876 4.057717 2.083613 26 C 4.695259 8.698745 12.363665 6.455003 7.739547 27 C 4.961884 8.048004 10.992291 4.852532 6.805879 28 C 6.066075 9.969966 13.456659 7.379931 8.786967 29 C 6.276553 9.405658 12.202991 6.022004 7.973815 30 C 6.749781 10.292111 13.387882 7.197649 8.895657 31 C 8.172932 11.679921 14.639787 8.425340 10.148660 32 H 2.789931 2.396223 6.055700 3.295273 4.034597 33 H 3.242016 3.870876 7.397705 2.523176 2.072585 34 H 3.183077 2.295502 6.430662 3.338914 2.055196 35 H 4.383794 4.981954 6.918650 2.504770 5.178040 36 H 4.821775 3.974719 5.431135 3.084291 5.112391 37 H 3.909456 4.677906 7.044327 3.827534 5.900462 38 H 5.133274 4.527337 6.308479 0.971594 2.521831 39 H 6.389694 4.478577 4.486996 2.327945 3.896560 40 H 6.934942 2.574046 2.602669 5.817252 4.982013 41 H 8.297134 5.180765 2.588447 4.749431 5.413318 42 H 5.647104 2.981004 5.845743 4.862682 2.124070 43 H 2.443399 6.794594 11.059117 6.061451 6.582271 44 H 7.928027 5.985940 6.572194 4.656733 3.121146 45 H 4.425354 8.665451 12.604221 6.935185 7.928500 46 H 4.888333 7.435147 10.071084 3.955094 6.193118 47 H 6.764522 10.821453 14.447254 8.406755 9.666803 48 H 7.096623 9.885396 12.317146 6.198118 8.323089 6 7 8 9 10 6 N 0.000000 7 N 5.196895 0.000000 8 N 7.020242 2.251859 0.000000 9 N 7.587846 10.899791 12.985674 0.000000 10 C 3.202617 2.956076 4.401439 10.332811 0.000000 11 C 2.478809 4.453132 5.824368 10.006183 1.553662 12 C 3.569101 2.419769 3.593870 10.412300 1.543442 13 C 4.633886 3.283415 4.146971 11.750785 1.526396 14 C 2.979959 5.376276 6.881311 10.008094 2.538849 15 C 1.294650 4.923411 6.453345 8.843724 2.525640 16 C 5.502641 4.074019 4.242205 12.867485 2.558222 17 C 5.432871 3.604964 4.521714 12.105155 2.540123 18 C 1.375531 6.057576 7.807903 6.845226 4.386994 19 C 6.824597 4.961432 4.703399 14.151189 3.846314 20 C 6.767748 4.572166 4.958227 13.449890 3.829258 21 C 6.074634 2.197277 1.320427 12.458167 3.520214 22 C 2.308910 6.449960 7.897881 7.754129 4.738845 23 C 7.344032 5.144963 5.023179 14.389970 4.310597 24 C 2.447436 6.825183 8.736502 5.378926 5.500128 25 C 6.502269 1.320401 1.351911 12.047986 4.057653 26 C 3.733359 7.962940 9.781469 4.820108 6.772087 27 C 2.818189 6.717665 8.812390 4.821393 5.579988 28 C 4.863641 8.856556 10.763751 3.501652 7.873695 29 C 4.199519 7.751433 9.888084 3.502529 6.870963 30 C 5.054203 8.765608 10.816710 2.586376 7.920923 31 C 6.446896 9.916406 11.992837 1.159385 9.239910 32 H 3.318487 4.918604 5.905949 10.903429 2.133194 33 H 3.005862 2.714000 4.196863 9.441313 2.149738 34 H 3.967127 3.295058 3.911308 11.014309 2.193988 35 H 2.723912 5.314275 7.082697 9.199328 2.808056 36 H 4.011809 5.450754 6.766583 10.952942 2.749579 37 H 3.221136 6.383588 7.831414 10.052873 3.485283 38 H 3.783606 2.023951 4.125049 9.695294 1.926942 39 H 5.189711 3.555154 4.896710 11.385668 2.706321 40 H 7.566469 5.763461 5.183459 15.002354 4.704787 41 H 7.498225 5.181105 5.599301 13.839545 4.699082 42 H 6.377512 3.221550 2.147887 13.017242 3.914277 43 H 3.348119 7.279100 8.621776 7.725363 5.746810 44 H 7.233336 2.096517 2.143750 12.294141 4.891554 45 H 4.093862 8.312103 9.965511 5.620250 7.048623 46 H 2.435369 6.021849 8.175396 5.638784 4.817304 47 H 5.827338 9.777639 11.616689 3.482228 8.843058 48 H 4.826258 7.940645 10.142443 3.483926 7.210618 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889889 3.056798 0.000000 15 C 1.499975 2.873254 3.846982 2.481472 0.000000 16 C 3.167483 3.064727 1.389845 3.845995 4.482391 17 C 3.535980 3.650481 1.392163 3.571554 4.870061 18 C 3.659461 4.392116 5.858625 4.258248 2.213720 19 C 4.437390 4.369081 2.443070 4.857118 5.814405 20 C 4.710036 4.805338 2.431539 4.633007 6.124470 21 C 4.792801 2.523592 3.431250 5.994654 5.373556 22 C 3.902226 4.469663 6.135492 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160250 6.495630 24 C 4.918050 5.531535 6.989426 5.287757 3.573275 25 C 5.581919 3.463282 3.999576 6.491099 6.155238 26 C 6.147020 6.637412 8.274609 6.576704 4.716043 27 C 5.189021 5.829633 7.006423 5.292695 4.106067 28 C 7.332581 7.778766 9.374331 7.634698 5.959443 29 C 6.546997 7.099613 8.271497 6.555882 5.487785 30 C 7.508752 7.985264 9.377578 7.629869 6.286344 31 C 8.880340 9.313669 10.674643 8.927684 7.694920 32 H 1.090598 2.804993 2.629305 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165107 2.622158 34 H 2.715321 1.085590 2.893384 4.194099 3.009570 35 H 2.152047 4.156552 3.521486 1.086941 2.716865 36 H 2.163905 4.222396 2.681846 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727678 38 H 3.217063 2.425610 2.680741 3.752825 3.734839 39 H 3.713655 3.897879 2.124422 3.553970 4.883446 40 H 5.155265 5.039739 3.415726 5.649813 6.464271 41 H 5.584780 5.718845 3.413953 5.321950 6.973251 42 H 4.943216 2.859524 3.755235 6.230417 5.512344 43 H 4.933971 5.326176 7.128822 5.814204 3.485580 44 H 6.436500 4.442904 4.781825 7.211748 7.010092 45 H 6.334672 6.778312 8.536356 6.903490 4.844100 46 H 4.532830 5.264357 6.169649 4.508784 3.696784 47 H 8.270931 8.662834 10.352204 8.616742 6.853837 48 H 7.006266 7.558057 8.525045 6.865007 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615374 6.742379 0.000000 19 C 1.380260 2.780153 7.969878 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407101 4.184577 6.827451 4.135671 4.806574 22 C 6.628390 7.217779 1.368491 7.981925 8.490685 23 C 2.357925 2.380082 8.593447 1.383357 1.382146 24 C 7.882776 7.712199 1.466539 9.226663 9.080717 25 C 4.524158 4.141753 7.339674 5.119424 4.773080 26 C 9.087953 9.062169 2.503222 10.448886 10.429415 27 C 8.080623 7.490828 2.473507 9.369342 8.856316 28 C 10.278258 10.049337 3.768726 11.629366 11.426799 29 C 9.395727 8.652398 3.749720 10.665853 10.004940 30 C 10.421191 9.870813 4.258879 11.732911 11.239280 31 C 11.763425 11.084570 5.685850 13.059129 12.440955 32 H 2.761759 3.825390 4.306044 3.978373 4.790944 33 H 4.117380 4.453924 3.620411 5.440110 5.704635 34 H 2.948041 4.201841 4.640112 4.234936 5.203981 35 H 4.565085 3.785431 4.040204 5.581741 4.945732 36 H 3.392014 2.932278 5.317086 4.167083 3.785122 37 H 4.566456 4.565660 4.302525 5.519610 5.515046 38 H 3.951713 2.849641 4.889359 4.998426 4.158083 39 H 3.342594 1.079652 6.516059 3.859752 2.143161 40 H 2.146629 3.858968 8.634302 1.078866 3.402497 41 H 3.828435 2.159525 8.837021 3.390982 1.079585 42 H 3.347057 4.695040 7.056109 4.011888 5.209895 43 H 7.540486 8.249443 2.209884 8.885550 9.510645 44 H 5.392274 4.655805 8.078530 5.858978 5.169126 45 H 9.207791 9.451640 2.733431 10.575122 10.796481 46 H 7.322546 6.538666 2.658012 8.563319 7.889384 47 H 11.205114 11.073951 4.641720 12.566692 12.451502 48 H 9.735478 8.736746 4.614400 10.947511 10.051565 21 22 23 24 25 21 C 0.000000 22 C 6.789144 0.000000 23 C 4.762093 8.798596 0.000000 24 C 7.882256 2.532677 9.735017 0.000000 25 C 2.086167 7.653696 5.206246 8.108720 0.000000 26 C 8.907681 3.020790 11.032397 1.398810 9.207556 27 C 8.111580 3.764153 9.684036 1.398536 7.999652 28 C 9.985988 4.400317 12.127093 2.417286 10.082423 29 C 9.280415 4.943583 10.909305 2.417778 8.988269 30 C 10.159316 5.203887 12.076010 2.792551 9.986402 31 C 11.412365 6.607490 13.340254 4.219541 11.096571 32 H 4.768276 4.222756 4.825181 5.677404 5.909050 33 H 3.240021 3.777741 6.089207 4.646106 3.879407 34 H 2.643093 4.398652 5.188974 5.923348 4.126216 35 H 6.313817 4.841999 5.709843 4.819747 6.491895 36 H 5.974134 5.788546 4.302587 6.341001 6.424102 37 H 6.864549 4.693790 5.912116 5.331223 7.509907 38 H 3.744704 5.587973 5.046305 5.588229 3.223235 39 H 4.671391 7.182127 3.363702 7.315513 4.221508 40 H 4.585876 8.498546 2.156134 9.954788 5.815724 41 H 5.639050 9.353116 2.136565 9.739181 5.283296 42 H 1.077135 6.816074 4.893428 8.224517 3.142609 43 H 7.505040 1.076257 9.765655 2.938771 8.437273 44 H 3.126886 8.501769 5.732307 8.719302 1.077002 45 H 9.007677 2.723252 11.278549 2.156183 9.526605 46 H 7.524692 4.024162 8.780431 2.138874 7.309497 47 H 10.823558 5.059513 13.114783 3.397059 10.978033 48 H 9.645405 5.881635 11.057972 3.397750 9.138402 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447309 1.426991 32 H 6.799708 6.115554 8.060043 7.489734 8.366105 33 H 5.697500 4.984160 6.802462 6.215349 7.030253 34 H 6.919460 6.431257 8.153839 7.742862 8.521846 35 H 6.168266 4.571766 7.093150 5.752105 6.919102 36 H 7.648417 6.265805 8.688125 7.493872 8.624597 37 H 6.513105 5.466334 7.587177 6.705854 7.675078 38 H 6.888427 5.279172 7.749996 6.355892 7.521746 39 H 8.694024 6.916214 9.573252 7.985602 9.262336 40 H 11.120179 10.203276 12.349194 11.527141 12.540365 41 H 11.113079 9.382161 12.035765 10.451006 11.738707 42 H 9.184632 8.609327 10.342406 9.833678 10.642331 43 H 2.912381 4.307192 4.245362 5.305697 5.284011 44 H 9.821005 8.469959 10.594125 9.350020 10.381513 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141808 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762826 0.000000 33 H 8.347473 3.321923 0.000000 34 H 9.891006 2.564455 1.773120 0.000000 35 H 8.154575 3.051489 4.236482 4.682867 0.000000 36 H 9.893347 2.504636 4.716482 4.516008 1.771004 37 H 8.972724 2.479604 4.892108 4.822745 1.768408 38 H 8.692949 4.021730 2.539356 3.480364 3.449259 39 H 10.407872 4.271548 4.487455 4.651989 3.446742 40 H 13.893083 4.515338 6.118427 4.701976 6.465959 41 H 12.875874 5.759322 6.552773 6.205845 5.491402 42 H 11.941710 4.685878 3.632958 2.541507 6.705525 43 H 6.617418 5.156686 4.593955 5.158968 5.900076 44 H 11.403810 6.843410 4.766233 5.174157 7.101233 45 H 4.570838 6.836193 5.865043 6.895717 6.652787 46 H 4.586157 5.541061 4.535020 5.966393 3.686368 47 H 2.666694 8.938641 7.669746 8.971561 8.119375 48 H 2.667234 8.011642 6.728017 8.300494 5.950341 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930621 4.789797 0.000000 39 H 3.049356 4.601054 2.388797 0.000000 40 H 4.991448 6.190284 5.969480 4.938538 0.000000 41 H 4.431851 6.197466 4.713955 2.494737 4.285381 42 H 6.209046 6.989446 4.556524 5.338177 4.226659 43 H 6.830716 5.667189 6.562997 8.233760 9.336184 44 H 7.100968 8.264488 3.740771 4.579034 6.583837 45 H 7.983033 6.760863 7.384992 9.195111 11.159218 46 H 5.409478 4.816071 4.413033 5.909731 9.447329 47 H 9.682689 8.515714 8.761888 10.623753 13.249897 48 H 7.714770 7.085863 6.473789 7.966042 11.864713 41 42 43 44 45 41 H 0.000000 42 H 6.128434 0.000000 43 H 10.391949 7.462623 0.000000 44 H 5.479775 4.155134 9.288924 0.000000 45 H 11.553200 9.164791 2.250785 10.217493 0.000000 46 H 8.368600 8.082470 4.773566 7.752352 4.281213 47 H 13.082169 11.135015 4.694804 11.497472 2.449592 48 H 10.391730 10.284664 6.323477 9.390870 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897530 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1204415365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0806189583 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2027. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2890 1143. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000609 -0.000003388 -0.000002095 2 9 0.000000389 -0.000003610 -0.000000976 3 9 0.000000207 -0.000000246 -0.000000785 4 8 -0.000000212 0.000001408 0.000000618 5 7 -0.000000750 -0.000001923 0.000003178 6 7 0.000000289 0.000000209 -0.000001351 7 7 -0.000000883 -0.000000201 0.000003953 8 7 -0.000001035 -0.000002466 0.000005206 9 7 -0.000000482 0.000005319 0.000000771 10 6 0.000000057 -0.000000374 -0.000000042 11 6 0.000000519 -0.000000676 -0.000001954 12 6 -0.000000211 -0.000001979 0.000001340 13 6 0.000000089 -0.000000312 -0.000000229 14 6 0.000000758 0.000001046 -0.000003246 15 6 0.000000546 -0.000001076 -0.000001812 16 6 0.000000228 -0.000001940 -0.000000674 17 6 -0.000000058 0.000001324 0.000000014 18 6 0.000000298 -0.000000599 -0.000001439 19 6 0.000000297 -0.000001970 -0.000000909 20 6 -0.000000037 0.000001393 -0.000000157 21 6 -0.000000838 -0.000003022 0.000003647 22 6 0.000000515 -0.000002491 -0.000001582 23 6 0.000000162 -0.000000278 -0.000000603 24 6 0.000000189 0.000000672 -0.000000904 25 6 -0.000001404 -0.000000607 0.000005283 26 6 0.000000178 -0.000000051 -0.000000886 27 6 -0.000000027 0.000002570 -0.000000369 28 6 0.000000070 0.000001158 -0.000000380 29 6 -0.000000274 0.000003773 -0.000000071 30 6 -0.000000235 0.000003063 -0.000000001 31 6 0.000000066 0.000004414 0.000000238 32 1 0.000000678 -0.000001927 -0.000002535 33 1 -0.000000331 -0.000001689 0.000001702 34 1 -0.000000049 -0.000003330 0.000000758 35 1 0.000000555 0.000002279 -0.000002688 36 1 0.000000760 0.000001335 -0.000003391 37 1 0.000001091 0.000000739 -0.000004625 38 1 -0.000000542 0.000001473 0.000001921 39 1 -0.000000186 0.000002628 0.000000363 40 1 0.000000438 -0.000003265 -0.000001255 41 1 -0.000000114 0.000002695 0.000000051 42 1 -0.000000538 -0.000004487 0.000003044 43 1 0.000000554 -0.000003444 -0.000001630 44 1 -0.000001547 0.000000355 0.000006358 45 1 0.000000373 -0.000001494 -0.000001269 46 1 -0.000000020 0.000003082 -0.000000401 47 1 0.000000137 0.000000648 -0.000000513 48 1 -0.000000276 0.000005262 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006358 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000030 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 50 DE= -4.59D-11 DEPred=-5.11D-11 R= 8.99D-01 Trust test= 8.99D-01 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00129 0.00218 0.00310 0.00341 0.00642 Eigenvalues --- 0.00747 0.00987 0.01386 0.01428 0.01599 Eigenvalues --- 0.01799 0.01882 0.01934 0.02112 0.02121 Eigenvalues --- 0.02180 0.02185 0.02197 0.02227 0.02235 Eigenvalues --- 0.02237 0.02244 0.02256 0.02274 0.02287 Eigenvalues --- 0.02314 0.02317 0.02320 0.02334 0.02460 Eigenvalues --- 0.02521 0.02546 0.03166 0.03288 0.04008 Eigenvalues --- 0.04720 0.04918 0.05236 0.05586 0.05666 Eigenvalues --- 0.05750 0.05787 0.06003 0.06409 0.06605 Eigenvalues --- 0.07784 0.08258 0.08668 0.09381 0.12526 Eigenvalues --- 0.14714 0.15387 0.15636 0.15957 0.15987 Eigenvalues --- 0.15998 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16026 0.16056 0.16111 0.16633 0.17264 Eigenvalues --- 0.18598 0.19414 0.20821 0.21975 0.22204 Eigenvalues --- 0.22789 0.23029 0.23235 0.23973 0.24049 Eigenvalues --- 0.24423 0.24740 0.24902 0.25016 0.25127 Eigenvalues --- 0.25228 0.25786 0.26021 0.27225 0.27800 Eigenvalues --- 0.28875 0.29334 0.29755 0.31106 0.32062 Eigenvalues --- 0.32839 0.33314 0.34280 0.34923 0.34951 Eigenvalues --- 0.35032 0.35097 0.35339 0.35449 0.35903 Eigenvalues --- 0.35936 0.35976 0.35996 0.36041 0.36087 Eigenvalues --- 0.36146 0.36236 0.36412 0.36553 0.36579 Eigenvalues --- 0.37590 0.41715 0.42384 0.42956 0.43438 Eigenvalues --- 0.43808 0.45269 0.45936 0.46276 0.46506 Eigenvalues --- 0.47205 0.47374 0.47946 0.48165 0.48442 Eigenvalues --- 0.48769 0.49487 0.49767 0.51539 0.52713 Eigenvalues --- 0.53709 0.53872 0.56313 0.57639 0.61871 Eigenvalues --- 0.65357 0.66955 1.29344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.11952489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28574201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53145 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 -0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92979 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92138 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 -0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 -0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 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2.10796 A59 2.25091 0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 -0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 -0.00000 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0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.023495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573176 2.602396 2 9 0 -3.555966 -0.942248 1.735051 3 9 0 -6.925343 -0.954855 -1.503795 4 8 0 -0.782271 0.312667 -1.216040 5 7 0 -2.180269 1.986196 0.808030 6 7 0 1.562382 -1.045280 0.237846 7 7 0 -1.971428 2.726864 -0.301250 8 7 0 -3.793162 3.458435 0.801909 9 7 0 8.655566 0.780442 -1.744294 10 6 0 -1.502347 -0.185907 -0.116569 11 6 0 -0.864624 -1.548214 0.272396 12 6 0 -1.373793 0.812793 1.053168 13 6 0 -2.968284 -0.396087 -0.486349 14 6 0 -0.773474 -2.475663 -0.936029 15 6 0 0.490709 -1.367171 0.889015 16 6 0 -3.929218 -0.766692 0.446886 17 6 0 -3.407849 -0.222490 -1.795839 18 6 0 2.654873 -0.936548 1.066534 19 6 0 -5.260995 -0.960851 0.140633 20 6 0 -4.735427 -0.407304 -2.156518 21 6 0 -3.275405 2.425749 1.441450 22 6 0 2.395061 -1.185985 2.386779 23 6 0 -5.638979 -0.773570 -1.176839 24 6 0 3.951075 -0.572954 0.484815 25 6 0 -2.963666 3.596880 -0.256597 26 6 0 5.120258 -0.544724 1.252202 27 6 0 4.025826 -0.245050 -0.872680 28 6 0 6.330433 -0.196301 0.684965 29 6 0 5.231492 0.104073 -1.451112 30 6 0 6.392592 0.130825 -0.673644 31 6 0 7.641057 0.489406 -1.264456 32 1 0 -1.520560 -1.988215 1.024427 33 1 0 -0.330044 1.111107 1.134364 34 1 0 -1.696946 0.379143 1.994457 35 1 0 -0.096416 -2.052523 -1.673584 36 1 0 -1.753606 -2.609451 -1.390726 37 1 0 -0.395711 -3.450318 -0.632496 38 1 0 -1.018347 1.250847 -1.305932 39 1 0 -2.679192 0.058482 -2.541333 40 1 0 -5.972368 -1.243631 0.900853 41 1 0 -5.069648 -0.271766 -3.174078 42 1 0 -3.644160 1.973917 2.347038 43 1 0 3.069485 -1.163976 3.225228 44 1 0 -3.084405 4.355382 -1.011600 45 1 0 5.089838 -0.802589 2.301298 46 1 0 3.122164 -0.267554 -1.463111 47 1 0 7.229060 -0.178261 1.284218 48 1 0 5.281125 0.356961 -2.500302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430260 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523472 4.239945 6.279072 0.000000 5 N 4.942822 3.365663 6.042354 2.975224 0.000000 6 N 2.557727 5.333828 8.665042 3.074932 4.849989 7 N 5.855505 4.485494 6.288278 2.842407 1.350076 8 N 7.009361 4.504778 5.882513 4.799316 2.183792 9 N 9.330046 12.813860 15.679088 9.464176 11.197478 10 C 3.789016 2.866688 5.650183 1.405675 2.456114 11 C 2.830616 3.122479 6.343441 2.384346 3.809184 12 C 3.545655 2.882188 6.362573 2.397776 1.444774 13 C 4.969490 2.361838 4.123801 2.411106 2.823412 14 C 3.953875 4.150698 6.362445 2.802369 4.992895 15 C 1.743993 4.155949 7.803420 2.978858 4.287862 16 C 5.207844 1.352592 3.580129 3.719357 3.281408 17 C 6.196310 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246717 9.919046 4.310991 5.655781 19 C 6.517456 2.334446 2.339707 4.849885 4.315249 20 C 7.349439 4.101414 2.349807 4.126778 4.587615 21 C 5.786432 3.392391 5.781436 4.212254 1.339309 22 C 1.710950 5.991567 10.102471 5.032067 5.786954 23 C 7.459579 3.584201 1.339588 4.976852 4.849606 24 C 3.972343 7.619391 11.063312 5.107034 6.651849 25 C 6.974168 4.992110 6.161874 4.057717 2.083613 26 C 4.695260 8.698737 12.363666 6.455013 7.739544 27 C 4.961882 8.047976 10.992281 4.852499 6.805797 28 C 6.066075 9.969954 13.456658 7.379934 8.786950 29 C 6.276551 9.405628 12.202981 6.021969 7.973727 30 C 6.749781 10.292089 13.387876 7.197632 8.895600 31 C 8.172932 11.679897 14.639781 8.425321 10.148597 32 H 2.789929 2.396228 6.055693 3.295273 4.034599 33 H 3.242045 3.870874 7.397706 2.523175 2.072585 34 H 3.183090 2.295500 6.430665 3.338914 2.055196 35 H 4.383784 4.981966 6.918667 2.504770 5.178041 36 H 4.821769 3.974739 5.431145 3.084280 5.112391 37 H 3.909440 4.677917 7.044330 3.827533 5.900461 38 H 5.133297 4.527334 6.308476 0.971594 2.521832 39 H 6.389700 4.478577 4.486996 2.327944 3.896568 40 H 6.934938 2.574047 2.602669 5.817251 4.982009 41 H 8.297135 5.180765 2.588448 4.749429 5.413325 42 H 5.647115 2.980994 5.845749 4.862682 2.124069 43 H 2.443400 6.794586 11.059113 6.061466 6.582276 44 H 7.928052 5.985928 6.572190 4.656732 3.121146 45 H 4.425355 8.665452 12.604225 6.935209 7.928533 46 H 4.888330 7.435110 10.071069 3.955036 6.193001 47 H 6.764523 10.821446 14.447257 8.406766 9.666804 48 H 7.096621 9.885359 12.317132 6.198069 8.322972 6 7 8 9 10 6 N 0.000000 7 N 5.196875 0.000000 8 N 7.020218 2.251859 0.000000 9 N 7.587845 10.899722 12.985592 0.000000 10 C 3.202607 2.956075 4.401439 10.332788 0.000000 11 C 2.478809 4.453131 5.824368 10.006182 1.553662 12 C 3.569077 2.419769 3.593869 10.412247 1.543442 13 C 4.633880 3.283413 4.146971 11.750767 1.526396 14 C 2.979967 5.376274 6.881313 10.008111 2.538849 15 C 1.294650 4.923411 6.453341 8.843723 2.525640 16 C 5.502634 4.074013 4.242199 12.867466 2.558222 17 C 5.432868 3.604966 4.521721 12.105144 2.540123 18 C 1.375530 6.057565 7.807884 6.845226 4.386989 19 C 6.824592 4.961426 4.703394 14.151174 3.846314 20 C 6.767746 4.572167 4.958235 13.449883 3.829258 21 C 6.074610 2.197278 1.320427 12.458092 3.520214 22 C 2.308910 6.449970 7.897883 7.754129 4.738850 23 C 7.344029 5.144960 5.023181 14.389961 4.310597 24 C 2.447435 6.825155 8.736466 5.378926 5.500116 25 C 6.502248 1.320401 1.351911 12.047909 4.057652 26 C 3.733357 7.962946 9.781467 4.820109 6.772088 27 C 2.818190 6.717579 8.812299 4.821393 5.579955 28 C 4.863639 8.856546 10.763732 3.501652 7.873690 29 C 4.199519 7.751340 9.887984 3.502529 6.870930 30 C 5.054203 8.765553 10.816645 2.586377 7.920903 31 C 6.446896 9.916343 11.992762 1.159385 9.239887 32 H 3.318489 4.918604 5.905949 10.903431 2.133194 33 H 3.005832 2.714001 4.196863 9.441249 2.149738 34 H 3.967100 3.295058 3.911308 11.014255 2.193988 35 H 2.723915 5.314274 7.082701 9.199341 2.808058 36 H 4.011814 5.450748 6.766586 10.952955 2.749577 37 H 3.221154 6.383587 7.831415 10.052911 3.485283 38 H 3.783598 2.023950 4.125049 9.695258 1.926941 39 H 5.189709 3.555160 4.896721 11.385659 2.706321 40 H 7.566464 5.763454 5.183450 15.002337 4.704787 41 H 7.498225 5.181109 5.599312 13.839542 4.699082 42 H 6.377485 3.221550 2.147887 13.017166 3.914277 43 H 3.348119 7.279114 8.621780 7.725361 5.746815 44 H 7.233318 2.096517 2.143750 12.294062 4.891553 45 H 4.093859 8.312146 9.965549 5.620251 7.048636 46 H 2.435371 6.021722 8.175270 5.638785 4.817254 47 H 5.827337 9.777650 11.616692 3.482228 8.843060 48 H 4.826260 7.940516 10.142308 3.483925 7.210574 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056803 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846006 4.482389 17 C 3.535977 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392098 5.858621 4.258251 2.213720 19 C 4.437391 4.369081 2.443070 4.857129 5.814402 20 C 4.710033 4.805341 2.431540 4.633009 6.124469 21 C 4.792800 2.523592 3.431252 5.994656 5.373550 22 C 3.902227 4.469664 6.135493 4.769060 2.429543 23 C 5.049240 5.067670 2.784220 5.160257 6.495629 24 C 4.918049 5.531504 6.989418 5.287765 3.573274 25 C 5.581918 3.463282 3.999574 6.491098 6.155237 26 C 6.147018 6.637407 8.274610 6.576698 4.716042 27 C 5.189021 5.829564 7.006400 5.292724 4.106067 28 C 7.332579 7.778749 9.374328 7.634697 5.959442 29 C 6.546996 7.099542 8.271472 6.555910 5.487784 30 C 7.508751 7.985217 9.377564 7.629883 6.286344 31 C 8.880339 9.313618 10.674627 8.927700 7.694920 32 H 1.090598 2.804997 2.629300 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165102 2.622155 34 H 2.715320 1.085590 2.893386 4.194100 3.009560 35 H 2.152047 4.156549 3.521496 1.086941 2.716862 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752822 3.734845 39 H 3.713651 3.897883 2.124422 3.553963 4.883447 40 H 5.155267 5.039739 3.415726 5.649827 6.464269 41 H 5.584777 5.718848 3.413953 5.321949 6.973250 42 H 4.943215 2.859523 3.755237 6.230420 5.512335 43 H 4.933972 5.326180 7.128823 5.814200 3.485580 44 H 6.436499 4.442904 4.781822 7.211747 7.010092 45 H 6.334668 6.778334 8.536366 6.903469 4.844097 46 H 4.532830 5.264261 6.169614 4.508831 3.696784 47 H 8.270929 8.662832 10.352206 8.616733 6.853835 48 H 7.006267 7.557967 8.525012 6.865047 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742378 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407097 4.184584 6.827430 4.135668 4.806582 22 C 6.628386 7.217782 1.368491 7.981920 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882765 7.712196 1.466539 9.226655 9.080716 25 C 4.524151 4.141757 7.339661 5.119417 4.773084 26 C 9.087950 9.062174 2.503222 10.448884 10.429419 27 C 8.080600 7.490812 2.473507 9.369324 8.856304 28 C 10.278252 10.049339 3.768726 11.629361 11.426802 29 C 9.395703 8.652381 3.749720 10.665833 10.004928 30 C 10.421175 9.870805 4.258878 11.732898 11.239275 31 C 11.763407 11.084561 5.685850 13.059114 12.440949 32 H 2.761758 3.825382 4.306045 3.978369 4.790935 33 H 4.117379 4.453926 3.620390 5.440110 5.704636 34 H 2.948042 4.201844 4.640088 4.234937 5.203985 35 H 4.565099 3.785441 4.040203 5.581757 4.945745 36 H 3.392031 2.932273 5.317088 4.167100 3.785122 37 H 4.566463 4.565656 4.302535 5.519616 5.515044 38 H 3.951709 2.849640 4.889360 4.998422 4.158082 39 H 3.342594 1.079652 6.516061 3.859752 2.143161 40 H 2.146630 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347054 4.695047 7.056084 4.011888 5.209903 43 H 7.540482 8.249447 2.209884 8.885544 9.510647 44 H 5.392266 4.655809 8.078520 5.858969 5.169128 45 H 9.207796 9.451652 2.733430 10.575125 10.796490 46 H 7.322514 6.538640 2.658010 8.563294 7.889365 47 H 11.205112 11.073957 4.641720 12.566690 12.451508 48 H 9.735447 8.736721 4.614400 10.947486 10.051547 21 22 23 24 25 21 C 0.000000 22 C 6.789142 0.000000 23 C 4.762096 8.798594 0.000000 24 C 7.882219 2.532677 9.735013 0.000000 25 C 2.086167 7.653704 5.206244 8.108690 0.000000 26 C 8.907675 3.020791 11.032397 1.398810 9.207561 27 C 8.111494 3.764150 9.684023 1.398536 7.999561 28 C 9.985966 4.400318 12.127092 2.417286 10.082412 29 C 9.280322 4.943581 10.909291 2.417777 8.988169 30 C 10.159254 5.203886 12.076002 2.792550 9.986342 31 C 11.412295 6.607490 13.340245 4.219541 11.096500 32 H 4.768277 4.222756 4.825175 5.677405 5.909049 33 H 3.240021 3.777747 6.089208 4.646068 3.879408 34 H 2.643093 4.398644 5.188978 5.923314 4.126216 35 H 6.313820 4.841992 5.709859 4.819750 6.491898 36 H 5.974139 5.788544 4.302596 6.341006 6.424099 37 H 6.864550 4.693787 5.912119 5.331243 7.509906 38 H 3.744704 5.587989 5.046302 5.588218 3.223234 39 H 4.671401 7.182133 3.363702 7.315513 4.221518 40 H 4.585870 8.498539 2.156133 9.954778 5.815714 41 H 5.639060 9.353118 2.136565 9.739182 5.283303 42 H 1.077135 6.816066 4.893434 8.224476 3.142609 43 H 7.505040 1.076258 9.765652 2.938770 8.437285 44 H 3.126887 8.501781 5.732303 8.719273 1.077002 45 H 9.007707 2.723255 11.278554 2.156182 9.526651 46 H 7.524575 4.024158 8.780412 2.138874 7.309367 47 H 10.823556 5.059515 13.114786 3.397059 10.978044 48 H 9.645283 5.881633 11.057953 3.397750 9.138264 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799707 6.115557 8.060042 7.489738 8.366107 33 H 5.697495 4.984074 6.802442 6.215262 7.030197 34 H 6.919447 6.431191 8.153816 7.742795 8.521799 35 H 6.168255 4.571793 7.093144 5.752130 6.919112 36 H 7.648410 6.265828 8.688122 7.493894 8.624607 37 H 6.513101 5.466390 7.587183 6.705911 7.675111 38 H 6.888440 5.279119 7.749998 6.355837 7.521719 39 H 8.694032 6.916199 9.573257 7.985586 9.262330 40 H 11.120174 10.203258 12.349187 11.527121 12.540351 41 H 11.113085 9.382154 12.035770 10.450998 11.738705 42 H 9.184620 8.609244 10.342380 9.833588 10.642269 43 H 2.912384 4.307188 4.245364 5.305693 5.284009 44 H 9.821015 8.469868 10.594117 9.349917 10.381453 45 H 1.080751 3.393687 2.125840 3.862989 3.379159 46 H 3.382621 1.079685 3.861644 2.141849 3.387870 47 H 2.140646 3.862302 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347413 3.321929 0.000000 34 H 9.890954 2.564460 1.773120 0.000000 35 H 8.154586 3.051489 4.236474 4.682865 0.000000 36 H 9.893359 2.504638 4.716478 4.516013 1.771004 37 H 8.972761 2.479602 4.892106 4.822745 1.768409 38 H 8.692916 4.021730 2.539357 3.480364 3.449258 39 H 10.407865 4.271539 4.487457 4.651992 3.446747 40 H 13.893067 4.515337 6.118426 4.701978 6.465976 41 H 12.875872 5.759312 6.552775 6.205849 5.491413 42 H 11.941640 4.685879 3.632958 2.541507 6.705528 43 H 6.617417 5.156686 4.593965 5.158962 5.900068 44 H 11.403738 6.843408 4.766234 5.174157 7.101236 45 H 4.570839 6.836188 5.865073 6.895729 6.652763 46 H 4.586158 5.541065 4.534900 5.966307 3.686417 47 H 2.666694 8.938639 7.669744 8.971551 8.119362 48 H 2.667234 8.011647 6.727908 8.300412 5.950380 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930610 4.789796 0.000000 39 H 3.049340 4.601045 2.388799 0.000000 40 H 4.991469 6.190293 5.969476 4.938538 0.000000 41 H 4.431845 6.197460 4.713954 2.494736 4.285381 42 H 6.209053 6.989447 4.556524 5.338186 4.226656 43 H 6.830713 5.667185 6.563015 8.233768 9.336176 44 H 7.100962 8.264487 3.740770 4.579043 6.583825 45 H 7.983014 6.760833 7.385028 9.195126 11.159219 46 H 5.409515 4.816155 4.412944 5.909703 9.447305 47 H 9.682680 8.515708 8.761903 10.623763 13.249893 48 H 7.714803 7.085939 6.473708 7.966017 11.864689 41 42 43 44 45 41 H 0.000000 42 H 6.128445 0.000000 43 H 10.391952 7.462615 0.000000 44 H 5.479781 4.155135 9.288939 0.000000 45 H 11.553211 9.164813 2.250794 10.217544 0.000000 46 H 8.368585 8.082361 4.773560 7.752218 4.281212 47 H 13.082177 11.135006 4.694807 11.497489 2.449594 48 H 10.391717 10.284549 6.323472 9.390724 4.943330 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1215292401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0817066549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 986. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1328 227. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000648 -0.000003364 -0.000002103 2 9 0.000000435 -0.000003631 -0.000000947 3 9 0.000000132 -0.000000257 -0.000000842 4 8 -0.000000124 0.000001379 0.000000539 5 7 -0.000000843 -0.000001933 0.000003093 6 7 0.000000360 0.000000211 -0.000001371 7 7 -0.000000965 -0.000000129 0.000004014 8 7 -0.000001232 -0.000002469 0.000005097 9 7 -0.000000429 0.000005309 0.000000755 10 6 -0.000000049 -0.000000426 0.000000060 11 6 0.000000502 -0.000000651 -0.000002008 12 6 -0.000000154 -0.000002068 0.000001367 13 6 0.000000098 -0.000000342 -0.000000259 14 6 0.000000746 0.000001067 -0.000003214 15 6 0.000000468 -0.000001031 -0.000001803 16 6 0.000000291 -0.000001925 -0.000000778 17 6 -0.000000044 0.000001361 0.000000037 18 6 0.000000403 -0.000000585 -0.000001287 19 6 0.000000158 -0.000001986 -0.000000983 20 6 -0.000000032 0.000001384 -0.000000176 21 6 -0.000000586 -0.000003025 0.000003662 22 6 0.000000454 -0.000002515 -0.000001628 23 6 0.000000294 -0.000000269 -0.000000444 24 6 0.000000148 0.000000652 -0.000000905 25 6 -0.000001232 -0.000000622 0.000005360 26 6 0.000000248 0.000000016 -0.000000942 27 6 -0.000000006 0.000002543 -0.000000383 28 6 0.000000034 0.000001198 -0.000000514 29 6 -0.000000070 0.000003757 0.000000015 30 6 -0.000000148 0.000003080 -0.000000045 31 6 -0.000000255 0.000004351 0.000000362 32 1 0.000000690 -0.000001922 -0.000002503 33 1 -0.000000332 -0.000001691 0.000001687 34 1 -0.000000089 -0.000003316 0.000000780 35 1 0.000000549 0.000002279 -0.000002708 36 1 0.000000759 0.000001326 -0.000003394 37 1 0.000001094 0.000000725 -0.000004636 38 1 -0.000000540 0.000001522 0.000001934 39 1 -0.000000203 0.000002619 0.000000368 40 1 0.000000475 -0.000003267 -0.000001243 41 1 -0.000000135 0.000002697 0.000000046 42 1 -0.000000588 -0.000004463 0.000003093 43 1 0.000000521 -0.000003445 -0.000001657 44 1 -0.000001575 0.000000364 0.000006361 45 1 0.000000378 -0.000001467 -0.000001244 46 1 -0.000000045 0.000003061 -0.000000428 47 1 0.000000091 0.000000665 -0.000000509 48 1 -0.000000297 0.000005231 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006361 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000043 Search for a local minimum. Step number 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 51 DE= 2.18D-11 DEPred=-1.02D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00133 0.00220 0.00298 0.00350 0.00628 Eigenvalues --- 0.00747 0.00987 0.01362 0.01427 0.01600 Eigenvalues --- 0.01800 0.01881 0.01934 0.02112 0.02121 Eigenvalues --- 0.02180 0.02186 0.02200 0.02226 0.02234 Eigenvalues --- 0.02237 0.02244 0.02256 0.02275 0.02287 Eigenvalues --- 0.02314 0.02318 0.02320 0.02334 0.02460 Eigenvalues --- 0.02515 0.02543 0.03173 0.03286 0.04002 Eigenvalues --- 0.04744 0.04922 0.05243 0.05589 0.05667 Eigenvalues --- 0.05746 0.05764 0.06009 0.06431 0.06608 Eigenvalues --- 0.07813 0.08285 0.08669 0.09380 0.12544 Eigenvalues --- 0.14747 0.15405 0.15627 0.15981 0.15986 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16015 Eigenvalues --- 0.16025 0.16052 0.16112 0.16637 0.17268 Eigenvalues --- 0.18611 0.19462 0.20680 0.21969 0.22210 Eigenvalues --- 0.22792 0.23040 0.23243 0.24013 0.24053 Eigenvalues --- 0.24415 0.24737 0.24902 0.25022 0.25102 Eigenvalues --- 0.25223 0.25868 0.25983 0.27238 0.27809 Eigenvalues --- 0.28937 0.29387 0.29756 0.31145 0.31866 Eigenvalues --- 0.32829 0.33279 0.34243 0.34941 0.34951 Eigenvalues --- 0.35040 0.35112 0.35340 0.35448 0.35920 Eigenvalues --- 0.35937 0.35979 0.36000 0.36043 0.36083 Eigenvalues --- 0.36148 0.36223 0.36416 0.36542 0.36588 Eigenvalues --- 0.37540 0.41683 0.42351 0.42960 0.43441 Eigenvalues --- 0.43704 0.45281 0.45872 0.46297 0.46619 Eigenvalues --- 0.47212 0.47389 0.48033 0.48173 0.48443 Eigenvalues --- 0.48785 0.49534 0.49813 0.51522 0.52671 Eigenvalues --- 0.53701 0.53855 0.56332 0.57692 0.61727 Eigenvalues --- 0.65335 0.67010 1.29351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.20595085D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37620 0.62380 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53145 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 -0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 -0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 0.00000 2.59938 R12 2.49520 0.00000 -0.00000 0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 0.00000 -0.00000 0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 -0.00000 0.00000 -0.00000 2.06093 R22 2.05711 0.00000 -0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 -0.00000 0.00000 -0.00000 2.05738 R28 2.05693 0.00000 -0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 -0.00000 0.00000 -0.00000 2.62305 R31 2.04025 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.659023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573159 2.602394 2 9 0 -3.555968 -0.942268 1.735042 3 9 0 -6.925338 -0.954859 -1.503810 4 8 0 -0.782271 0.312684 -1.216031 5 7 0 -2.180283 1.986194 0.808045 6 7 0 1.562386 -1.045276 0.237843 7 7 0 -1.971441 2.726871 -0.301228 8 7 0 -3.793181 3.458427 0.801930 9 7 0 8.655579 0.780403 -1.744304 10 6 0 -1.502348 -0.185901 -0.116566 11 6 0 -0.864621 -1.548208 0.272393 12 6 0 -1.373803 0.812792 1.053178 13 6 0 -2.968284 -0.396084 -0.486351 14 6 0 -0.773469 -2.475651 -0.936037 15 6 0 0.490712 -1.367163 0.889012 16 6 0 -3.929218 -0.766702 0.446879 17 6 0 -3.407847 -0.222476 -1.795840 18 6 0 2.654876 -0.936540 1.066531 19 6 0 -5.260994 -0.960864 0.140621 20 6 0 -4.735423 -0.407292 -2.156523 21 6 0 -3.275422 2.425738 1.441465 22 6 0 2.395062 -1.185969 2.386777 23 6 0 -5.638976 -0.773571 -1.176850 24 6 0 3.951079 -0.572953 0.484812 25 6 0 -2.963681 3.596883 -0.256572 26 6 0 5.120255 -0.544684 1.252208 27 6 0 4.025840 -0.245096 -0.872695 28 6 0 6.330432 -0.196270 0.684969 29 6 0 5.231508 0.104016 -1.451128 30 6 0 6.392601 0.130806 -0.673651 31 6 0 7.641068 0.489377 -1.264464 32 1 0 -1.520555 -1.988214 1.024423 33 1 0 -0.330055 1.111110 1.134380 34 1 0 -1.696958 0.379135 1.994464 35 1 0 -0.096416 -2.052504 -1.673591 36 1 0 -1.753602 -2.609442 -1.390732 37 1 0 -0.395701 -3.450305 -0.632509 38 1 0 -1.018350 1.250864 -1.305917 39 1 0 -2.679190 0.058506 -2.541330 40 1 0 -5.972367 -1.243654 0.900837 41 1 0 -5.069643 -0.271746 -3.174083 42 1 0 -3.644178 1.973900 2.347049 43 1 0 3.069485 -1.163959 3.225227 44 1 0 -3.084421 4.355390 -1.011570 45 1 0 5.089828 -0.802509 2.301314 46 1 0 3.122184 -0.267629 -1.463133 47 1 0 7.229053 -0.178200 1.284230 48 1 0 5.281148 0.356866 -2.500327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430259 0.000000 3 F 8.720036 4.673647 0.000000 4 O 4.523462 4.239945 6.279073 0.000000 5 N 4.942810 3.365668 6.042352 2.975224 0.000000 6 N 2.557727 5.333832 8.665044 3.074934 4.850001 7 N 5.855491 4.485499 6.288278 2.842408 1.350076 8 N 7.009349 4.504785 5.882512 4.799317 2.183792 9 N 9.330047 12.813872 15.679093 9.464188 11.197514 10 C 3.789009 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122476 6.343442 2.384345 3.809184 12 C 3.545644 2.882190 6.362572 2.397776 1.444774 13 C 4.969487 2.361838 4.123801 2.411107 2.823411 14 C 3.953879 4.150690 6.362442 2.802371 4.992895 15 C 1.743993 4.155950 7.803422 2.978855 4.287863 16 C 5.207842 1.352592 3.580129 3.719357 3.281410 17 C 6.196307 3.606545 3.604776 2.741573 3.628409 18 C 2.534032 6.246721 9.919047 4.310989 5.655789 19 C 6.517456 2.334446 2.339707 4.849885 4.315250 20 C 7.349438 4.101414 2.349807 4.126779 4.587612 21 C 5.786421 3.392397 5.781434 4.212254 1.339309 22 C 1.710950 5.991569 10.102472 5.032060 5.786950 23 C 7.459579 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619398 11.063314 5.107037 6.651866 25 C 6.974155 4.992116 6.161874 4.057718 2.083613 26 C 4.695260 8.698739 12.363665 6.455006 7.739540 27 C 4.961883 8.047991 10.992287 4.852518 6.805844 28 C 6.066075 9.969958 13.456658 7.379931 8.786954 29 C 6.276552 9.405644 12.202988 6.021989 7.973776 30 C 6.749781 10.292099 13.387880 7.197641 8.895629 31 C 8.172932 11.679909 14.639785 8.425332 10.148630 32 H 2.789929 2.396224 6.055697 3.295273 4.034597 33 H 3.242028 3.870875 7.397705 2.523176 2.072585 34 H 3.183082 2.295501 6.430663 3.338914 2.055196 35 H 4.383789 4.981959 6.918658 2.504770 5.178041 36 H 4.821772 3.974727 5.431141 3.084286 5.112391 37 H 3.909448 4.677910 7.044330 3.827534 5.900462 38 H 5.133284 4.527336 6.308477 0.971594 2.521832 39 H 6.389697 4.478577 4.486996 2.327945 3.896563 40 H 6.934939 2.574046 2.602669 5.817251 4.982010 41 H 8.297134 5.180765 2.588447 4.749430 5.413321 42 H 5.647107 2.981001 5.845746 4.862683 2.124070 43 H 2.443400 6.794588 11.059114 6.061458 6.582271 44 H 7.928038 5.985935 6.572191 4.656734 3.121146 45 H 4.425355 8.665448 12.604221 6.935194 7.928507 46 H 4.888332 7.435131 10.071079 3.955071 6.193071 47 H 6.764523 10.821447 14.447254 8.406758 9.666797 48 H 7.096622 9.885380 12.317142 6.198098 8.323040 6 7 8 9 10 6 N 0.000000 7 N 5.196885 0.000000 8 N 7.020230 2.251859 0.000000 9 N 7.587846 10.899759 12.985636 0.000000 10 C 3.202612 2.956076 4.401440 10.332800 0.000000 11 C 2.478809 4.453132 5.824368 10.006183 1.553662 12 C 3.569089 2.419770 3.593870 10.412275 1.543442 13 C 4.633883 3.283414 4.146972 11.750777 1.526396 14 C 2.979963 5.376276 6.881313 10.008103 2.538849 15 C 1.294650 4.923411 6.453343 8.843724 2.525640 16 C 5.502637 4.074016 4.242202 12.867476 2.558222 17 C 5.432870 3.604965 4.521718 12.105151 2.540123 18 C 1.375531 6.057569 7.807892 6.845226 4.386991 19 C 6.824594 4.961429 4.703396 14.151182 3.846314 20 C 6.767748 4.572165 4.958231 13.449888 3.829258 21 C 6.074622 2.197277 1.320427 12.458131 3.520214 22 C 2.308910 6.449963 7.897879 7.754130 4.738847 23 C 7.344030 5.144961 5.023180 14.389966 4.310597 24 C 2.447435 6.825169 8.736484 5.378926 5.500121 25 C 6.502259 1.320401 1.351911 12.047951 4.057653 26 C 3.733359 7.962938 9.781461 4.820109 6.772086 27 C 2.818189 6.717629 8.812352 4.821393 5.579974 28 C 4.863640 8.856547 10.763736 3.501652 7.873691 29 C 4.199519 7.751394 9.888041 3.502529 6.870949 30 C 5.054203 8.765582 10.816679 2.586377 7.920913 31 C 6.446896 9.916377 11.992802 1.159385 9.239899 32 H 3.318488 4.918604 5.905948 10.903430 2.133194 33 H 3.005846 2.714001 4.196863 9.441282 2.149738 34 H 3.967113 3.295058 3.911308 11.014283 2.193988 35 H 2.723914 5.314275 7.082700 9.199336 2.808057 36 H 4.011812 5.450752 6.766585 10.952949 2.749578 37 H 3.221145 6.383588 7.831415 10.052892 3.485283 38 H 3.783602 2.023951 4.125050 9.695278 1.926941 39 H 5.189711 3.555156 4.896716 11.385665 2.706321 40 H 7.566466 5.763457 5.183455 15.002346 4.704787 41 H 7.498226 5.181106 5.599306 13.839545 4.699082 42 H 6.377498 3.221550 2.147886 13.017205 3.914277 43 H 3.348119 7.279105 8.621775 7.725363 5.746811 44 H 7.233328 2.096517 2.143750 12.294105 4.891554 45 H 4.093861 8.312115 9.965519 5.620250 7.048626 46 H 2.435370 6.021799 8.175345 5.638785 4.817284 47 H 5.827338 9.777637 11.616682 3.482228 8.843057 48 H 4.826259 7.940592 10.142387 3.483926 7.210599 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056800 0.000000 15 C 1.499975 2.873251 3.846982 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846000 4.482390 17 C 3.535979 3.650482 1.392163 3.571555 4.870061 18 C 3.659461 4.392106 5.858623 4.258250 2.213720 19 C 4.437390 4.369081 2.443070 4.857123 5.814403 20 C 4.710035 4.805339 2.431540 4.633009 6.124469 21 C 4.792801 2.523592 3.431252 5.994656 5.373552 22 C 3.902226 4.469661 6.135492 4.769063 2.429543 23 C 5.049240 5.067669 2.784220 5.160254 6.495630 24 C 4.918050 5.531519 6.989422 5.287762 3.573275 25 C 5.581919 3.463282 3.999575 6.491099 6.155237 26 C 6.147019 6.637405 8.274608 6.576704 4.716043 27 C 5.189021 5.829602 7.006414 5.292708 4.106066 28 C 7.332581 7.778754 9.374328 7.634700 5.959442 29 C 6.546996 7.099581 8.271486 6.555895 5.487784 30 C 7.508752 7.985241 9.377572 7.629877 6.286344 31 C 8.880340 9.313644 10.674636 8.927692 7.694920 32 H 1.090598 2.804995 2.629303 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165105 2.622156 34 H 2.715321 1.085590 2.893385 4.194099 3.009564 35 H 2.152047 4.156551 3.521491 1.086941 2.716864 36 H 2.163905 4.222396 2.681849 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727679 38 H 3.217063 2.425610 2.680740 3.752824 3.734842 39 H 3.713654 3.897881 2.124422 3.553968 4.883447 40 H 5.155266 5.039739 3.415726 5.649819 6.464269 41 H 5.584779 5.718846 3.413953 5.321951 6.973251 42 H 4.943215 2.859524 3.755237 6.230419 5.512339 43 H 4.933971 5.326176 7.128822 5.814203 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334670 6.778316 8.536359 6.903484 4.844099 46 H 4.532830 5.264317 6.169635 4.508803 3.696784 47 H 8.270931 8.662828 10.352203 8.616741 6.853836 48 H 7.006266 7.558019 8.525032 6.865024 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742378 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407099 4.184581 6.827439 4.135670 4.806578 22 C 6.628387 7.217780 1.368491 7.981922 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882770 7.712198 1.466539 9.226659 9.080717 25 C 4.524155 4.141754 7.339667 5.119420 4.773082 26 C 9.087949 9.062171 2.503222 10.448884 10.429416 27 C 8.080613 7.490822 2.473507 9.369334 8.856312 28 C 10.278254 10.049337 3.768726 11.629362 11.426800 29 C 9.395717 8.652392 3.749720 10.665844 10.004936 30 C 10.421183 9.870810 4.258879 11.732904 11.239278 31 C 11.763416 11.084567 5.685850 13.059122 12.440954 32 H 2.761758 3.825386 4.306044 3.978371 4.790940 33 H 4.117379 4.453924 3.620399 5.440110 5.704635 34 H 2.948042 4.201842 4.640099 4.234936 5.203983 35 H 4.565091 3.785436 4.040205 5.581748 4.945739 36 H 3.392022 2.932277 5.317087 4.167091 3.785123 37 H 4.566459 4.565659 4.302531 5.519613 5.515046 38 H 3.951711 2.849640 4.889359 4.998424 4.158082 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634298 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347057 4.695044 7.056095 4.011889 5.209899 43 H 7.540483 8.249445 2.209884 8.885546 9.510646 44 H 5.392270 4.655806 8.078524 5.858973 5.169126 45 H 9.207791 9.451644 2.733430 10.575121 10.796484 46 H 7.322533 6.538657 2.658011 8.563309 7.889378 47 H 11.205111 11.073953 4.641720 12.566689 12.451504 48 H 9.735465 8.736737 4.614400 10.947501 10.051559 21 22 23 24 25 21 C 0.000000 22 C 6.789140 0.000000 23 C 4.762094 8.798594 0.000000 24 C 7.882236 2.532677 9.735015 0.000000 25 C 2.086167 7.653698 5.206245 8.108705 0.000000 26 C 8.907672 3.020791 11.032396 1.398810 9.207553 27 C 8.111542 3.764152 9.684031 1.398536 7.999614 28 C 9.985972 4.400317 12.127092 2.417286 10.082413 29 C 9.280374 4.943582 10.909299 2.417778 8.988227 30 C 10.159286 5.203887 12.076007 2.792551 9.986373 31 C 11.412331 6.607491 13.340250 4.219541 11.096538 32 H 4.768276 4.222755 4.825178 5.677405 5.909050 33 H 3.240021 3.777742 6.089207 4.646086 3.879408 34 H 2.643093 4.398646 5.188976 5.923331 4.126216 35 H 6.313819 4.841997 5.709851 4.819750 6.491898 36 H 5.974137 5.788545 4.302592 6.341004 6.424102 37 H 6.864550 4.693789 5.912118 5.331234 7.509907 38 H 3.744705 5.587980 5.046303 5.588223 3.223236 39 H 4.671396 7.182130 3.363702 7.315514 4.221513 40 H 4.585873 8.498541 2.156133 9.954783 5.815719 41 H 5.639055 9.353117 2.136565 9.739182 5.283298 42 H 1.077135 6.816067 4.893431 8.224495 3.142609 43 H 7.505037 1.076257 9.765653 2.938771 8.437277 44 H 3.126886 8.501773 5.732304 8.719288 1.077002 45 H 9.007681 2.723254 11.278550 2.156183 9.526617 46 H 7.524645 4.024160 8.780424 2.138874 7.309446 47 H 10.823549 5.059514 13.114783 3.397059 10.978031 48 H 9.645354 5.881635 11.057965 3.397750 9.138346 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115555 8.060043 7.489735 8.366106 33 H 5.697492 4.984122 6.802448 6.215310 7.030226 34 H 6.919450 6.431227 8.153824 7.742832 8.521823 35 H 6.168264 4.571778 7.093150 5.752117 6.919108 36 H 7.648416 6.265815 8.688126 7.493882 8.624603 37 H 6.513107 5.466358 7.587183 6.705879 7.675095 38 H 6.888430 5.279151 7.749995 6.355869 7.521733 39 H 8.694027 6.916209 9.573255 7.985597 9.262334 40 H 11.120175 10.203268 12.349189 11.527132 12.540358 41 H 11.113081 9.382160 12.035767 10.451005 11.738707 42 H 9.184620 8.609290 10.342388 9.833637 10.642300 43 H 2.912382 4.307191 4.245363 5.305696 5.284011 44 H 9.821004 8.469921 10.594116 9.349977 10.381485 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347444 3.321925 0.000000 34 H 9.890981 2.564457 1.773120 0.000000 35 H 8.154582 3.051489 4.236478 4.682866 0.000000 36 H 9.893353 2.504637 4.716480 4.516010 1.771004 37 H 8.972743 2.479603 4.892107 4.822745 1.768409 38 H 8.692934 4.021730 2.539357 3.480364 3.449259 39 H 10.407870 4.271544 4.487456 4.651990 3.446746 40 H 13.893075 4.515337 6.118426 4.701977 6.465967 41 H 12.875874 5.759317 6.552774 6.205847 5.491409 42 H 11.941676 4.685878 3.632958 2.541507 6.705527 43 H 6.617418 5.156686 4.593958 5.158963 5.900073 44 H 11.403777 6.843409 4.766234 5.174157 7.101236 45 H 4.570839 6.836191 5.865049 6.895716 6.652780 46 H 4.586158 5.541062 4.534970 5.966357 3.686388 47 H 2.666694 8.938640 7.669739 8.971551 8.119373 48 H 2.667234 8.011643 6.727970 8.300458 5.950357 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930616 4.789797 0.000000 39 H 3.049350 4.601051 2.388797 0.000000 40 H 4.991457 6.190288 5.969478 4.938538 0.000000 41 H 4.431850 6.197465 4.713954 2.494737 4.285381 42 H 6.209050 6.989447 4.556524 5.338182 4.226658 43 H 6.830715 5.667188 6.563005 8.233764 9.336178 44 H 7.100966 8.264488 3.740771 4.579038 6.583831 45 H 7.983028 6.760855 7.385004 9.195117 11.159216 46 H 5.409493 4.816105 4.412998 5.909721 9.447319 47 H 9.682688 8.515716 8.761891 10.623757 13.249893 48 H 7.714784 7.085895 6.473756 7.966033 11.864703 41 42 43 44 45 41 H 0.000000 42 H 6.128439 0.000000 43 H 10.391950 7.462616 0.000000 44 H 5.479777 4.155134 9.288930 0.000000 45 H 11.553204 9.164791 2.250788 10.217507 0.000000 46 H 8.368596 8.082425 4.773564 7.752300 4.281213 47 H 13.082172 11.135002 4.694805 11.497472 2.449593 48 H 10.391727 10.284615 6.323475 9.390811 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897527 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1209974135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0811748316 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3324 2786. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000627 -0.000003374 -0.000002094 2 9 0.000000378 -0.000003607 -0.000000974 3 9 0.000000199 -0.000000252 -0.000000792 4 8 -0.000000214 0.000001445 0.000000611 5 7 -0.000000532 -0.000001847 0.000002893 6 7 0.000000324 0.000000182 -0.000001365 7 7 -0.000001084 -0.000000250 0.000004060 8 7 -0.000001197 -0.000002285 0.000005086 9 7 -0.000000301 0.000005377 0.000000691 10 6 0.000000038 -0.000000323 -0.000000044 11 6 0.000000539 -0.000000697 -0.000001947 12 6 -0.000000258 -0.000001913 0.000001371 13 6 0.000000072 -0.000000328 -0.000000268 14 6 0.000000746 0.000001041 -0.000003246 15 6 0.000000456 -0.000001056 -0.000001798 16 6 0.000000292 -0.000001950 -0.000000644 17 6 -0.000000089 0.000001335 -0.000000008 18 6 0.000000366 -0.000000571 -0.000001301 19 6 0.000000263 -0.000001971 -0.000000887 20 6 0.000000012 0.000001391 -0.000000149 21 6 -0.000000774 -0.000003128 0.000003730 22 6 0.000000517 -0.000002514 -0.000001670 23 6 0.000000157 -0.000000256 -0.000000665 24 6 0.000000167 0.000000645 -0.000000884 25 6 -0.000001167 -0.000000728 0.000005332 26 6 0.000000274 -0.000000016 -0.000000928 27 6 0.000000046 0.000002592 -0.000000453 28 6 0.000000100 0.000001204 -0.000000664 29 6 -0.000000010 0.000003805 0.000000083 30 6 -0.000000019 0.000003119 -0.000000086 31 6 -0.000000650 0.000004211 0.000000565 32 1 0.000000686 -0.000001941 -0.000002532 33 1 -0.000000358 -0.000001691 0.000001697 34 1 -0.000000054 -0.000003350 0.000000776 35 1 0.000000566 0.000002290 -0.000002707 36 1 0.000000761 0.000001336 -0.000003387 37 1 0.000001091 0.000000739 -0.000004626 38 1 -0.000000524 0.000001444 0.000001940 39 1 -0.000000202 0.000002605 0.000000384 40 1 0.000000428 -0.000003264 -0.000001234 41 1 -0.000000120 0.000002684 0.000000063 42 1 -0.000000594 -0.000004513 0.000003157 43 1 0.000000545 -0.000003451 -0.000001645 44 1 -0.000001570 0.000000354 0.000006370 45 1 0.000000364 -0.000001512 -0.000001253 46 1 -0.000000039 0.000003100 -0.000000403 47 1 0.000000059 0.000000626 -0.000000528 48 1 -0.000000318 0.000005262 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006370 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000046 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= 2.73D-12 DEPred=-1.66D-11 R=-1.64D-01 Trust test=-1.64D-01 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00129 0.00243 0.00309 0.00409 0.00629 Eigenvalues --- 0.00747 0.00990 0.01366 0.01445 0.01601 Eigenvalues --- 0.01802 0.01882 0.01941 0.02113 0.02121 Eigenvalues --- 0.02180 0.02185 0.02201 0.02227 0.02236 Eigenvalues --- 0.02239 0.02244 0.02256 0.02278 0.02288 Eigenvalues --- 0.02315 0.02318 0.02322 0.02335 0.02459 Eigenvalues --- 0.02516 0.02544 0.03166 0.03285 0.03990 Eigenvalues --- 0.04648 0.04924 0.05219 0.05585 0.05671 Eigenvalues --- 0.05741 0.05770 0.06003 0.06379 0.06605 Eigenvalues --- 0.07780 0.08289 0.08688 0.09381 0.12472 Eigenvalues --- 0.14727 0.15374 0.15635 0.15983 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16022 Eigenvalues --- 0.16029 0.16051 0.16116 0.16633 0.17266 Eigenvalues --- 0.18632 0.19369 0.20829 0.21967 0.22218 Eigenvalues --- 0.22739 0.23021 0.23240 0.24024 0.24092 Eigenvalues --- 0.24409 0.24747 0.24908 0.25040 0.25116 Eigenvalues --- 0.25222 0.25848 0.26004 0.27183 0.27760 Eigenvalues --- 0.28867 0.29346 0.29753 0.31130 0.31928 Eigenvalues --- 0.32804 0.33293 0.34223 0.34905 0.34952 Eigenvalues --- 0.35035 0.35086 0.35329 0.35433 0.35903 Eigenvalues --- 0.35937 0.35981 0.35994 0.36041 0.36080 Eigenvalues --- 0.36145 0.36229 0.36421 0.36543 0.36598 Eigenvalues --- 0.37632 0.41723 0.42379 0.42959 0.43449 Eigenvalues --- 0.43801 0.45217 0.45797 0.46295 0.46545 Eigenvalues --- 0.47211 0.47383 0.48016 0.48165 0.48434 Eigenvalues --- 0.48715 0.49567 0.49744 0.51496 0.52631 Eigenvalues --- 0.53719 0.53837 0.56318 0.57650 0.61694 Eigenvalues --- 0.65295 0.66927 1.29371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.06348939D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46186 0.53814 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53146 0.00000 -0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 -0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 0.00000 2.44653 R11 2.59938 0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 -0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 0.00000 -0.00000 2.05711 R23 2.05147 0.00000 -0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 -0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 -0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 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0.00000 1.92648 A55 2.14110 0.00000 -0.00000 0.00000 -0.00000 2.14110 A56 2.21559 0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92431 0.00000 -0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 -0.00000 0.00000 -0.00000 0.00000 2.10796 A59 2.25091 -0.00000 -0.00000 0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 -0.00000 0.00000 0.00000 2.06747 A61 2.08360 0.00000 0.00000 -0.00000 -0.00000 2.08360 A62 2.13212 0.00000 -0.00000 0.00000 0.00000 2.13212 A63 2.12487 0.00000 -0.00000 0.00000 0.00000 2.12487 A64 2.08334 0.00000 -0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 -0.00000 0.00000 -0.00000 0.00000 2.07498 A66 2.00433 0.00000 -0.00000 0.00000 0.00000 2.00433 A67 2.12302 -0.00000 -0.00000 0.00000 0.00000 2.12302 A68 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 -0.00000 -0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 0.00000 -0.00000 0.00000 -0.00000 2.09924 A71 2.07546 0.00000 0.00000 -0.00000 0.00000 2.07546 A72 2.10843 -0.00000 -0.00000 -0.00000 -0.00000 2.10843 A73 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-0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 -0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 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 0.000016 0.000004 NO Predicted change in Energy=-1.248925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573172 2.602394 2 9 0 -3.555966 -0.942256 1.735047 3 9 0 -6.925341 -0.954856 -1.503801 4 8 0 -0.782271 0.312673 -1.216037 5 7 0 -2.180274 1.986195 0.808035 6 7 0 1.562383 -1.045279 0.237845 7 7 0 -1.971433 2.726865 -0.301243 8 7 0 -3.793166 3.458434 0.801919 9 7 0 8.655569 0.780429 -1.744298 10 6 0 -1.502347 -0.185905 -0.116569 11 6 0 -0.864623 -1.548213 0.272394 12 6 0 -1.373796 0.812791 1.053171 13 6 0 -2.968284 -0.396086 -0.486350 14 6 0 -0.773473 -2.475660 -0.936032 15 6 0 0.490710 -1.367169 0.889014 16 6 0 -3.929218 -0.766695 0.446883 17 6 0 -3.407848 -0.222485 -1.795840 18 6 0 2.654874 -0.936545 1.066533 19 6 0 -5.260995 -0.960855 0.140628 20 6 0 -4.735426 -0.407299 -2.156520 21 6 0 -3.275408 2.425746 1.441458 22 6 0 2.395061 -1.185981 2.386778 23 6 0 -5.638978 -0.773569 -1.176843 24 6 0 3.951076 -0.572953 0.484814 25 6 0 -2.963670 3.596882 -0.256586 26 6 0 5.120256 -0.544706 1.252205 27 6 0 4.025831 -0.245069 -0.872686 28 6 0 6.330431 -0.196286 0.684967 29 6 0 5.231498 0.104050 -1.451118 30 6 0 6.392594 0.130819 -0.673647 31 6 0 7.641060 0.489397 -1.264459 32 1 0 -1.520558 -1.988215 1.024425 33 1 0 -0.330047 1.111107 1.134369 34 1 0 -1.696950 0.379139 1.994460 35 1 0 -0.096418 -2.052518 -1.673588 36 1 0 -1.753605 -2.609449 -1.390728 37 1 0 -0.395707 -3.450314 -0.632501 38 1 0 -1.018348 1.250853 -1.305927 39 1 0 -2.679191 0.058490 -2.541333 40 1 0 -5.972367 -1.243639 0.900847 41 1 0 -5.069647 -0.271758 -3.174080 42 1 0 -3.644163 1.973913 2.347044 43 1 0 3.069485 -1.163972 3.225228 44 1 0 -3.084410 4.355385 -1.011588 45 1 0 5.089833 -0.802554 2.301305 46 1 0 3.122171 -0.267586 -1.463120 47 1 0 7.229056 -0.178232 1.284223 48 1 0 5.281133 0.356922 -2.500312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430259 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523469 4.239944 6.279073 0.000000 5 N 4.942818 3.365665 6.042353 2.975224 0.000000 6 N 2.557727 5.333828 8.665043 3.074932 4.849992 7 N 5.855501 4.485495 6.288277 2.842408 1.350076 8 N 7.009356 4.504782 5.882516 4.799318 2.183792 9 N 9.330046 12.813863 15.679089 9.464179 11.197489 10 C 3.789014 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122477 6.343441 2.384346 3.809184 12 C 3.545651 2.882188 6.362573 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411107 2.823412 14 C 3.953876 4.150694 6.362444 2.802370 4.992895 15 C 1.743993 4.155949 7.803421 2.978857 4.287862 16 C 5.207843 1.352592 3.580129 3.719357 3.281409 17 C 6.196309 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246717 9.919046 4.310990 5.655783 19 C 6.517456 2.334446 2.339708 4.849885 4.315249 20 C 7.349438 4.101414 2.349807 4.126779 4.587614 21 C 5.786428 3.392395 5.781438 4.212255 1.339309 22 C 1.710950 5.991567 10.102471 5.032065 5.786952 23 C 7.459579 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619393 11.063313 5.107034 6.651854 25 C 6.974164 4.992113 6.161875 4.057719 2.083613 26 C 4.695260 8.698737 12.363665 6.455009 7.739540 27 C 4.961882 8.047981 10.992283 4.852505 6.805814 28 C 6.066075 9.969954 13.456658 7.379931 8.786948 29 C 6.276551 9.405633 12.202983 6.021976 7.973744 30 C 6.749781 10.292091 13.387877 7.197634 8.895609 31 C 8.172932 11.679900 14.639781 8.425323 10.148607 32 H 2.789928 2.396226 6.055694 3.295273 4.034598 33 H 3.242039 3.870874 7.397705 2.523175 2.072585 34 H 3.183087 2.295500 6.430664 3.338914 2.055196 35 H 4.383786 4.981962 6.918662 2.504770 5.178041 36 H 4.821769 3.974733 5.431143 3.084284 5.112392 37 H 3.909442 4.677914 7.044331 3.827533 5.900462 38 H 5.133293 4.527334 6.308476 0.971594 2.521832 39 H 6.389699 4.478577 4.486996 2.327945 3.896567 40 H 6.934938 2.574047 2.602669 5.817251 4.982009 41 H 8.297134 5.180765 2.588447 4.749430 5.413324 42 H 5.647112 2.981000 5.845753 4.862684 2.124070 43 H 2.443400 6.794586 11.059113 6.061463 6.582274 44 H 7.928047 5.985931 6.572191 4.656734 3.121146 45 H 4.425356 8.665449 12.604223 6.935202 7.928520 46 H 4.888331 7.435117 10.071073 3.955050 6.193028 47 H 6.764523 10.821445 14.447255 8.406761 9.666798 48 H 7.096621 9.885366 12.317135 6.198079 8.322997 6 7 8 9 10 6 N 0.000000 7 N 5.196878 0.000000 8 N 7.020221 2.251859 0.000000 9 N 7.587845 10.899734 12.985605 0.000000 10 C 3.202609 2.956075 4.401441 10.332791 0.000000 11 C 2.478809 4.453132 5.824369 10.006182 1.553662 12 C 3.569080 2.419770 3.593870 10.412255 1.543442 13 C 4.633881 3.283413 4.146974 11.750769 1.526396 14 C 2.979967 5.376275 6.881314 10.008109 2.538849 15 C 1.294650 4.923411 6.453342 8.843723 2.525640 16 C 5.502635 4.074013 4.242202 12.867468 2.558221 17 C 5.432869 3.604965 4.521723 12.105145 2.540123 18 C 1.375531 6.057566 7.807886 6.845226 4.386990 19 C 6.824592 4.961426 4.703397 14.151176 3.846314 20 C 6.767747 4.572166 4.958237 13.449884 3.829258 21 C 6.074613 2.197277 1.320427 12.458103 3.520215 22 C 2.308910 6.449968 7.897881 7.754129 4.738848 23 C 7.344029 5.144959 5.023184 14.389962 4.310597 24 C 2.447435 6.825159 8.736471 5.378926 5.500117 25 C 6.502251 1.320401 1.351911 12.047922 4.057653 26 C 3.733358 7.962941 9.781461 4.820108 6.772086 27 C 2.818189 6.717598 8.812318 4.821393 5.579961 28 C 4.863640 8.856544 10.763729 3.501652 7.873689 29 C 4.199518 7.751360 9.888004 3.502529 6.870936 30 C 5.054202 8.765563 10.816655 2.586377 7.920906 31 C 6.446895 9.916354 11.992773 1.159385 9.239891 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005835 2.714002 4.196863 9.441259 2.149738 34 H 3.967104 3.295058 3.911308 11.014264 2.193989 35 H 2.723917 5.314275 7.082702 9.199340 2.808057 36 H 4.011815 5.450751 6.766588 10.952954 2.749578 37 H 3.221151 6.383587 7.831416 10.052904 3.485283 38 H 3.783599 2.023951 4.125051 9.695264 1.926941 39 H 5.189710 3.555159 4.896722 11.385660 2.706321 40 H 7.566464 5.763454 5.183454 15.002339 4.704787 41 H 7.498225 5.181107 5.599313 13.839542 4.699082 42 H 6.377489 3.221550 2.147887 13.017177 3.914279 43 H 3.348119 7.279112 8.621777 7.725362 5.746814 44 H 7.233321 2.096517 2.143750 12.294075 4.891554 45 H 4.093860 8.312132 9.965533 5.620250 7.048632 46 H 2.435370 6.021752 8.175299 5.638784 4.817265 47 H 5.827337 9.777642 11.616683 3.482228 8.843058 48 H 4.826259 7.940545 10.142337 3.483925 7.210583 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056801 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846003 4.482389 17 C 3.535978 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392100 5.858622 4.258251 2.213720 19 C 4.437391 4.369081 2.443070 4.857127 5.814403 20 C 4.710034 4.805340 2.431539 4.633009 6.124469 21 C 4.792801 2.523592 3.431254 5.994657 5.373550 22 C 3.902226 4.469663 6.135492 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160256 6.495629 24 C 4.918049 5.531508 6.989419 5.287765 3.573274 25 C 5.581919 3.463282 3.999576 6.491100 6.155237 26 C 6.147018 6.637404 8.274608 6.576702 4.716042 27 C 5.189021 5.829578 7.006405 5.292718 4.106066 28 C 7.332580 7.778749 9.374327 7.634700 5.959442 29 C 6.546996 7.099556 8.271477 6.555905 5.487784 30 C 7.508751 7.985224 9.377566 7.629882 6.286343 31 C 8.880339 9.313626 10.674629 8.927698 7.694920 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165103 2.622154 34 H 2.715320 1.085590 2.893386 4.194099 3.009561 35 H 2.152047 4.156550 3.521493 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752823 3.734844 39 H 3.713652 3.897883 2.124422 3.553965 4.883447 40 H 5.155266 5.039738 3.415726 5.649823 6.464268 41 H 5.584778 5.718847 3.413953 5.321950 6.973251 42 H 4.943216 2.859524 3.755241 6.230421 5.512337 43 H 4.933971 5.326178 7.128823 5.814201 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334669 6.778325 8.536363 6.903477 4.844099 46 H 4.532830 5.264282 6.169622 4.508820 3.696783 47 H 8.270930 8.662827 10.352204 8.616738 6.853836 48 H 7.006266 7.557986 8.525019 6.865038 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742378 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407100 4.184586 6.827432 4.135672 4.806584 22 C 6.628386 7.217782 1.368491 7.981921 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882767 7.712197 1.466539 9.226656 9.080716 25 C 4.524153 4.141758 7.339663 5.119419 4.773085 26 C 9.087949 9.062172 2.503222 10.448883 10.429418 27 C 8.080604 7.490815 2.473507 9.369327 8.856307 28 C 10.278252 10.049337 3.768726 11.629360 11.426800 29 C 9.395707 8.652384 3.749720 10.665837 10.004930 30 C 10.421177 9.870806 4.258878 11.732899 11.239275 31 C 11.763409 11.084562 5.685850 13.059116 12.440950 32 H 2.761758 3.825384 4.306044 3.978370 4.790937 33 H 4.117379 4.453925 3.620392 5.440109 5.704636 34 H 2.948042 4.201844 4.640091 4.234937 5.203984 35 H 4.565095 3.785438 4.040206 5.581752 4.945742 36 H 3.392026 2.932275 5.317088 4.167096 3.785123 37 H 4.566462 4.565658 4.302534 5.519615 5.515045 38 H 3.951710 2.849640 4.889360 4.998422 4.158082 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347059 4.695050 7.056086 4.011893 5.209906 43 H 7.540482 8.249446 2.209884 8.885544 9.510646 44 H 5.392268 4.655809 8.078521 5.858971 5.169129 45 H 9.207793 9.451649 2.733430 10.575123 10.796488 46 H 7.322521 6.538646 2.658011 8.563300 7.889370 47 H 11.205110 11.073955 4.641720 12.566689 12.451506 48 H 9.735453 8.736727 4.614400 10.947491 10.051551 21 22 23 24 25 21 C 0.000000 22 C 6.789140 0.000000 23 C 4.762099 8.798594 0.000000 24 C 7.882223 2.532677 9.735013 0.000000 25 C 2.086167 7.653702 5.206245 8.108694 0.000000 26 C 8.907670 3.020792 11.032396 1.398810 9.207555 27 C 8.111511 3.764151 9.684026 1.398536 7.999581 28 C 9.985964 4.400318 12.127091 2.417286 10.082408 29 C 9.280340 4.943582 10.909293 2.417778 8.988190 30 C 10.159263 5.203886 12.076003 2.792551 9.986351 31 C 11.412305 6.607490 13.340246 4.219541 11.096511 32 H 4.768277 4.222755 4.825176 5.677405 5.909050 33 H 3.240020 3.777745 6.089208 4.646073 3.879408 34 H 2.643093 4.398644 5.188977 5.923319 4.126216 35 H 6.313821 4.841996 5.709854 4.819752 6.491899 36 H 5.974140 5.788544 4.302595 6.341006 6.424102 37 H 6.864551 4.693787 5.912119 5.331240 7.509908 38 H 3.744706 5.587986 5.046302 5.588219 3.223236 39 H 4.671402 7.182132 3.363702 7.315513 4.221518 40 H 4.585874 8.498539 2.156133 9.954779 5.815716 41 H 5.639062 9.353118 2.136565 9.739182 5.283303 42 H 1.077135 6.816064 4.893437 8.224481 3.142609 43 H 7.505037 1.076257 9.765652 2.938771 8.437282 44 H 3.126886 8.501778 5.732304 8.719278 1.077002 45 H 9.007692 2.723255 11.278552 2.156183 9.526634 46 H 7.524602 4.024159 8.780416 2.138874 7.309398 47 H 10.823548 5.059515 13.114784 3.397059 10.978034 48 H 9.645309 5.881634 11.057957 3.397750 9.138294 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799707 6.115556 8.060042 7.489736 8.366106 33 H 5.697492 4.984091 6.802441 6.215279 7.030206 34 H 6.919446 6.431204 8.153817 7.742808 8.521806 35 H 6.168261 4.571789 7.093149 5.752127 6.919112 36 H 7.648414 6.265824 8.688125 7.493890 8.624607 37 H 6.513104 5.466378 7.587184 6.705898 7.675105 38 H 6.888434 5.279131 7.749995 6.355848 7.521723 39 H 8.694030 6.916203 9.573255 7.985590 9.262331 40 H 11.120174 10.203261 12.349186 11.527125 12.540352 41 H 11.113083 9.382156 12.035768 10.451000 11.738705 42 H 9.184615 8.609260 10.342378 9.833605 10.642277 43 H 2.912384 4.307190 4.245364 5.305695 5.284010 44 H 9.821008 8.469888 10.594113 9.349939 10.381463 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347422 3.321927 0.000000 34 H 9.890963 2.564458 1.773120 0.000000 35 H 8.154586 3.051489 4.236475 4.682866 0.000000 36 H 9.893358 2.504637 4.716479 4.516012 1.771004 37 H 8.972754 2.479603 4.892106 4.822745 1.768409 38 H 8.692921 4.021730 2.539357 3.480365 3.449258 39 H 10.407866 4.271541 4.487457 4.651992 3.446746 40 H 13.893069 4.515337 6.118426 4.701977 6.465971 41 H 12.875872 5.759314 6.552775 6.205848 5.491410 42 H 11.941650 4.685880 3.632957 2.541507 6.705529 43 H 6.617418 5.156685 4.593963 5.158962 5.900072 44 H 11.403750 6.843409 4.766234 5.174157 7.101237 45 H 4.570839 6.836190 5.865061 6.895722 6.652772 46 H 4.586158 5.541064 4.534927 5.966326 3.686407 47 H 2.666694 8.938640 7.669738 8.971548 8.119369 48 H 2.667234 8.011645 6.727931 8.300429 5.950372 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930614 4.789796 0.000000 39 H 3.049345 4.601048 2.388798 0.000000 40 H 4.991463 6.190292 5.969477 4.938538 0.000000 41 H 4.431848 6.197463 4.713954 2.494737 4.285381 42 H 6.209055 6.989449 4.556525 5.338188 4.226661 43 H 6.830714 5.667185 6.563012 8.233767 9.336176 44 H 7.100966 8.264488 3.740772 4.579043 6.583827 45 H 7.983021 6.760844 7.385017 9.195123 11.159217 46 H 5.409507 4.816135 4.412965 5.909710 9.447309 47 H 9.682684 8.515713 8.761896 10.623760 13.249892 48 H 7.714797 7.085922 6.473726 7.966022 11.864694 41 42 43 44 45 41 H 0.000000 42 H 6.128447 0.000000 43 H 10.391951 7.462613 0.000000 44 H 5.479781 4.155135 9.288936 0.000000 45 H 11.553208 9.164800 2.250792 10.217526 0.000000 46 H 8.368589 8.082385 4.773562 7.752251 4.281213 47 H 13.082175 11.134999 4.694807 11.497478 2.449593 48 H 10.391720 10.284573 6.323474 9.390757 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1213373345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0815147534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2062. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000661 -0.000003364 -0.000002060 2 9 0.000000386 -0.000003611 -0.000000970 3 9 0.000000209 -0.000000249 -0.000000796 4 8 -0.000000204 0.000001393 0.000000629 5 7 -0.000000765 -0.000001878 0.000003172 6 7 0.000000295 0.000000180 -0.000001409 7 7 -0.000000850 -0.000000250 0.000003969 8 7 -0.000001079 -0.000002493 0.000005240 9 7 -0.000000427 0.000005324 0.000000748 10 6 -0.000000001 -0.000000347 -0.000000038 11 6 0.000000492 -0.000000685 -0.000001960 12 6 -0.000000240 -0.000001935 0.000001307 13 6 0.000000055 -0.000000333 -0.000000190 14 6 0.000000748 0.000001037 -0.000003247 15 6 0.000000506 -0.000001065 -0.000001818 16 6 0.000000224 -0.000001941 -0.000000762 17 6 -0.000000042 0.000001340 0.000000043 18 6 0.000000326 -0.000000594 -0.000001304 19 6 0.000000342 -0.000001967 -0.000000895 20 6 -0.000000033 0.000001397 -0.000000165 21 6 -0.000000805 -0.000003060 0.000003625 22 6 0.000000483 -0.000002509 -0.000001618 23 6 0.000000150 -0.000000286 -0.000000568 24 6 0.000000202 0.000000660 -0.000000876 25 6 -0.000001377 -0.000000602 0.000005299 26 6 0.000000229 -0.000000009 -0.000000881 27 6 -0.000000015 0.000002563 -0.000000463 28 6 0.000000069 0.000001179 -0.000000460 29 6 -0.000000173 0.000003765 -0.000000027 30 6 -0.000000128 0.000003080 -0.000000043 31 6 -0.000000179 0.000004357 0.000000345 32 1 0.000000701 -0.000001937 -0.000002542 33 1 -0.000000335 -0.000001683 0.000001704 34 1 -0.000000051 -0.000003340 0.000000755 35 1 0.000000567 0.000002288 -0.000002705 36 1 0.000000773 0.000001338 -0.000003379 37 1 0.000001092 0.000000743 -0.000004628 38 1 -0.000000533 0.000001487 0.000001930 39 1 -0.000000191 0.000002630 0.000000365 40 1 0.000000442 -0.000003267 -0.000001258 41 1 -0.000000126 0.000002697 0.000000039 42 1 -0.000000538 -0.000004467 0.000003033 43 1 0.000000544 -0.000003446 -0.000001648 44 1 -0.000001545 0.000000360 0.000006354 45 1 0.000000361 -0.000001468 -0.000001261 46 1 -0.000000028 0.000003067 -0.000000405 47 1 0.000000104 0.000000665 -0.000000512 48 1 -0.000000293 0.000005234 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006354 RMS 0.000001916 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 0.000000024 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 53 DE= -2.91D-11 DEPred=-1.25D-11 R= 2.33D+00 Trust test= 2.33D+00 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00130 0.00201 0.00304 0.00353 0.00640 Eigenvalues --- 0.00746 0.00989 0.01375 0.01432 0.01598 Eigenvalues --- 0.01802 0.01882 0.01933 0.02111 0.02121 Eigenvalues --- 0.02179 0.02183 0.02198 0.02227 0.02235 Eigenvalues --- 0.02239 0.02244 0.02256 0.02276 0.02288 Eigenvalues --- 0.02314 0.02318 0.02320 0.02334 0.02459 Eigenvalues --- 0.02518 0.02544 0.03167 0.03284 0.04005 Eigenvalues --- 0.04662 0.04918 0.05248 0.05575 0.05653 Eigenvalues --- 0.05700 0.05761 0.05991 0.06406 0.06612 Eigenvalues --- 0.07808 0.08290 0.08642 0.09407 0.12464 Eigenvalues --- 0.14625 0.15357 0.15635 0.15912 0.15989 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16026 0.16054 0.16112 0.16591 0.17274 Eigenvalues --- 0.18547 0.19437 0.21104 0.21976 0.22115 Eigenvalues --- 0.22857 0.23040 0.23196 0.23857 0.24062 Eigenvalues --- 0.24444 0.24737 0.24819 0.25001 0.25119 Eigenvalues --- 0.25225 0.25807 0.25989 0.27262 0.27802 Eigenvalues --- 0.28918 0.29363 0.29757 0.31144 0.32047 Eigenvalues --- 0.32840 0.33357 0.34221 0.34858 0.34953 Eigenvalues --- 0.35022 0.35078 0.35308 0.35436 0.35888 Eigenvalues --- 0.35935 0.35968 0.35995 0.36042 0.36097 Eigenvalues --- 0.36144 0.36241 0.36417 0.36551 0.36607 Eigenvalues --- 0.37616 0.41685 0.42382 0.42961 0.43451 Eigenvalues --- 0.43782 0.45295 0.46001 0.46327 0.46348 Eigenvalues --- 0.47217 0.47373 0.47898 0.48164 0.48442 Eigenvalues --- 0.48667 0.49529 0.49693 0.51529 0.52765 Eigenvalues --- 0.53695 0.53860 0.56298 0.57641 0.61901 Eigenvalues --- 0.65294 0.67021 1.29281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.09706350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66080 0.33920 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 -0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 -0.00000 0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 -0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 -0.00000 -0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 -0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 -0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 -0.00000 0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 -0.00000 0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 -0.00000 0.00000 2.61172 R46 2.04031 -0.00000 -0.00000 0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 -0.00000 0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 -0.00000 0.00000 1.86543 A3 2.09281 -0.00000 -0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 -0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 -0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 0.00000 -0.00000 0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 -0.00000 0.00000 1.92137 A13 1.91147 0.00000 0.00000 -0.00000 0.00000 1.91147 A14 1.93124 0.00000 -0.00000 0.00000 -0.00000 1.93124 A15 1.93817 0.00000 -0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 -0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 -0.00000 -0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 -0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 -0.00000 0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 -0.00000 0.00000 -0.00000 0.00000 1.88989 A25 1.95397 -0.00000 -0.00000 0.00000 -0.00000 1.95397 A26 1.90732 0.00000 -0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 -0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 -0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 0.00000 1.91553 A31 1.93011 -0.00000 -0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 -0.00000 0.00000 -0.00000 1.92208 A33 1.90204 0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 -0.00000 0.00000 -0.00000 1.89824 A35 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 -0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 -0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 -0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 A41 2.15992 0.00000 -0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 0.00000 -0.00000 0.00000 -0.00000 2.09523 A45 1.99985 0.00000 -0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 0.00000 -0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 -0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 -0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 0.00000 -0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 0.00000 -0.00000 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-3.14066 D115 3.13982 0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 -0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D122 3.14078 0.00000 -0.00000 0.00000 0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.509281D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573170 2.602393 2 9 0 -3.555966 -0.942258 1.735046 3 9 0 -6.925341 -0.954856 -1.503802 4 8 0 -0.782271 0.312675 -1.216037 5 7 0 -2.180275 1.986194 0.808038 6 7 0 1.562384 -1.045278 0.237844 7 7 0 -1.971435 2.726866 -0.301239 8 7 0 -3.793169 3.458433 0.801923 9 7 0 8.655572 0.780424 -1.744298 10 6 0 -1.502347 -0.185904 -0.116569 11 6 0 -0.864623 -1.548212 0.272393 12 6 0 -1.373797 0.812791 1.053172 13 6 0 -2.968284 -0.396085 -0.486351 14 6 0 -0.773472 -2.475657 -0.936035 15 6 0 0.490710 -1.367168 0.889013 16 6 0 -3.929218 -0.766696 0.446882 17 6 0 -3.407849 -0.222482 -1.795840 18 6 0 2.654874 -0.936545 1.066532 19 6 0 -5.260995 -0.960857 0.140627 20 6 0 -4.735426 -0.407298 -2.156521 21 6 0 -3.275410 2.425744 1.441461 22 6 0 2.395061 -1.185979 2.386777 23 6 0 -5.638978 -0.773569 -1.176844 24 6 0 3.951077 -0.572953 0.484814 25 6 0 -2.963673 3.596882 -0.256582 26 6 0 5.120255 -0.544697 1.252206 27 6 0 4.025834 -0.245079 -0.872689 28 6 0 6.330431 -0.196279 0.684969 29 6 0 5.231501 0.104039 -1.451121 30 6 0 6.392596 0.130816 -0.673647 31 6 0 7.641062 0.489392 -1.264459 32 1 0 -1.520558 -1.988215 1.024423 33 1 0 -0.330048 1.111107 1.134371 34 1 0 -1.696951 0.379138 1.994460 35 1 0 -0.096417 -2.052514 -1.673589 36 1 0 -1.753604 -2.609447 -1.390730 37 1 0 -0.395706 -3.450312 -0.632505 38 1 0 -1.018349 1.250855 -1.305926 39 1 0 -2.679192 0.058494 -2.541333 40 1 0 -5.972367 -1.243642 0.900846 41 1 0 -5.069647 -0.271755 -3.174081 42 1 0 -3.644165 1.973910 2.347047 43 1 0 3.069484 -1.163971 3.225227 44 1 0 -3.084413 4.355386 -1.011583 45 1 0 5.089830 -0.802537 2.301309 46 1 0 3.122176 -0.267602 -1.463125 47 1 0 7.229054 -0.178219 1.284227 48 1 0 5.281138 0.356904 -2.500317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430258 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523468 4.239944 6.279073 0.000000 5 N 4.942816 3.365665 6.042353 2.975224 0.000000 6 N 2.557727 5.333829 8.665043 3.074933 4.849994 7 N 5.855499 4.485495 6.288276 2.842408 1.350076 8 N 7.009354 4.504782 5.882515 4.799318 2.183792 9 N 9.330046 12.813865 15.679091 9.464181 11.197495 10 C 3.789013 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122477 6.343441 2.384346 3.809184 12 C 3.545650 2.882188 6.362573 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411107 2.823412 14 C 3.953876 4.150694 6.362444 2.802370 4.992895 15 C 1.743993 4.155949 7.803421 2.978857 4.287862 16 C 5.207842 1.352592 3.580129 3.719357 3.281408 17 C 6.196308 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246718 9.919046 4.310991 5.655784 19 C 6.517455 2.334446 2.339707 4.849885 4.315249 20 C 7.349438 4.101414 2.349807 4.126779 4.587614 21 C 5.786425 3.392395 5.781438 4.212255 1.339309 22 C 1.710950 5.991567 10.102471 5.032064 5.786951 23 C 7.459578 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619393 11.063313 5.107035 6.651856 25 C 6.974162 4.992112 6.161874 4.057719 2.083613 26 C 4.695260 8.698736 12.363665 6.455008 7.739538 27 C 4.961883 8.047983 10.992285 4.852510 6.805822 28 C 6.066075 9.969954 13.456658 7.379931 8.786948 29 C 6.276552 9.405635 12.202985 6.021981 7.973753 30 C 6.749781 10.292093 13.387878 7.197637 8.895614 31 C 8.172932 11.679901 14.639783 8.425326 10.148612 32 H 2.789929 2.396226 6.055694 3.295273 4.034598 33 H 3.242037 3.870874 7.397705 2.523175 2.072585 34 H 3.183085 2.295500 6.430664 3.338914 2.055196 35 H 4.383787 4.981962 6.918663 2.504770 5.178041 36 H 4.821770 3.974733 5.431143 3.084283 5.112391 37 H 3.909444 4.677913 7.044330 3.827533 5.900462 38 H 5.133291 4.527334 6.308477 0.971594 2.521832 39 H 6.389699 4.478577 4.486996 2.327945 3.896566 40 H 6.934937 2.574047 2.602669 5.817251 4.982009 41 H 8.297134 5.180765 2.588447 4.749430 5.413323 42 H 5.647109 2.981000 5.845753 4.862684 2.124070 43 H 2.443400 6.794585 11.059113 6.061463 6.582273 44 H 7.928045 5.985931 6.572190 4.656734 3.121146 45 H 4.425355 8.665447 12.604222 6.935200 7.928513 46 H 4.888331 7.435122 10.071076 3.955057 6.193042 47 H 6.764523 10.821444 14.447254 8.406760 9.666794 48 H 7.096621 9.885370 12.317138 6.198086 8.323010 6 7 8 9 10 6 N 0.000000 7 N 5.196880 0.000000 8 N 7.020223 2.251859 0.000000 9 N 7.587845 10.899740 12.985612 0.000000 10 C 3.202610 2.956075 4.401441 10.332793 0.000000 11 C 2.478809 4.453132 5.824369 10.006183 1.553662 12 C 3.569081 2.419770 3.593870 10.412259 1.543442 13 C 4.633881 3.283413 4.146974 11.750772 1.526396 14 C 2.979966 5.376275 6.881314 10.008108 2.538849 15 C 1.294650 4.923411 6.453342 8.843723 2.525640 16 C 5.502635 4.074013 4.242202 12.867470 2.558221 17 C 5.432869 3.604965 4.521723 12.105147 2.540123 18 C 1.375531 6.057567 7.807887 6.845226 4.386990 19 C 6.824593 4.961426 4.703397 14.151177 3.846314 20 C 6.767747 4.572165 4.958236 13.449886 3.829258 21 C 6.074614 2.197277 1.320427 12.458109 3.520215 22 C 2.308910 6.449967 7.897880 7.754129 4.738848 23 C 7.344030 5.144959 5.023183 14.389964 4.310597 24 C 2.447435 6.825162 8.736473 5.378926 5.500118 25 C 6.502253 1.320401 1.351911 12.047929 4.057653 26 C 3.733358 7.962939 9.781458 4.820108 6.772086 27 C 2.818189 6.717608 8.812328 4.821393 5.579965 28 C 4.863640 8.856543 10.763729 3.501652 7.873689 29 C 4.199519 7.751371 9.888014 3.502529 6.870940 30 C 5.054203 8.765568 10.816660 2.586377 7.920908 31 C 6.446896 9.916360 11.992780 1.159385 9.239893 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005838 2.714001 4.196863 9.441264 2.149738 34 H 3.967105 3.295058 3.911308 11.014267 2.193988 35 H 2.723916 5.314275 7.082702 9.199339 2.808058 36 H 4.011814 5.450750 6.766588 10.952953 2.749577 37 H 3.221150 6.383587 7.831416 10.052902 3.485283 38 H 3.783600 2.023951 4.125051 9.695268 1.926941 39 H 5.189711 3.555158 4.896722 11.385663 2.706321 40 H 7.566465 5.763454 5.183454 15.002341 4.704787 41 H 7.498226 5.181107 5.599313 13.839545 4.699082 42 H 6.377490 3.221550 2.147886 13.017182 3.914279 43 H 3.348119 7.279111 8.621776 7.725362 5.746813 44 H 7.233323 2.096517 2.143750 12.294083 4.891554 45 H 4.093860 8.312125 9.965525 5.620250 7.048629 46 H 2.435370 6.021768 8.175314 5.638784 4.817271 47 H 5.827337 9.777639 11.616679 3.482228 8.843057 48 H 4.826259 7.940560 10.142353 3.483925 7.210588 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846003 4.482389 17 C 3.535978 3.650483 1.392163 3.571555 4.870061 18 C 3.659461 4.392101 5.858622 4.258251 2.213720 19 C 4.437390 4.369081 2.443070 4.857127 5.814402 20 C 4.710034 4.805340 2.431540 4.633009 6.124469 21 C 4.792801 2.523592 3.431254 5.994658 5.373551 22 C 3.902226 4.469662 6.135492 4.769062 2.429543 23 C 5.049240 5.067670 2.784220 5.160256 6.495629 24 C 4.918050 5.531510 6.989420 5.287764 3.573274 25 C 5.581919 3.463282 3.999575 6.491099 6.155237 26 C 6.147019 6.637403 8.274608 6.576703 4.716042 27 C 5.189021 5.829584 7.006408 5.292715 4.106066 28 C 7.332580 7.778748 9.374327 7.634701 5.959442 29 C 6.546996 7.099562 8.271480 6.555902 5.487784 30 C 7.508751 7.985228 9.377568 7.629881 6.286344 31 C 8.880339 9.313630 10.674631 8.927697 7.694920 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165103 2.622155 34 H 2.715320 1.085590 2.893386 4.194099 3.009561 35 H 2.152047 4.156550 3.521493 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752823 3.734844 39 H 3.713652 3.897882 2.124422 3.553966 4.883447 40 H 5.155266 5.039738 3.415726 5.649823 6.464268 41 H 5.584778 5.718847 3.413953 5.321950 6.973251 42 H 4.943216 2.859524 3.755241 6.230421 5.512337 43 H 4.933971 5.326177 7.128822 5.814201 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010093 45 H 6.334670 6.778320 8.536361 6.903480 4.844099 46 H 4.532830 5.264293 6.169627 4.508814 3.696783 47 H 8.270930 8.662825 10.352203 8.616740 6.853836 48 H 7.006266 7.557995 8.525023 6.865034 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742379 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407100 4.184586 6.827432 4.135672 4.806583 22 C 6.628385 7.217781 1.368491 7.981920 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882767 7.712197 1.466539 9.226656 9.080717 25 C 4.524153 4.141757 7.339664 5.119418 4.773084 26 C 9.087948 9.062172 2.503222 10.448882 10.429417 27 C 8.080607 7.490818 2.473507 9.369330 8.856310 28 C 10.278251 10.049337 3.768726 11.629360 11.426801 29 C 9.395710 8.652388 3.749720 10.665839 10.004933 30 C 10.421178 9.870808 4.258878 11.732901 11.239277 31 C 11.763411 11.084564 5.685850 13.059118 12.440952 32 H 2.761758 3.825384 4.306044 3.978370 4.790937 33 H 4.117379 4.453925 3.620393 5.440109 5.704636 34 H 2.948042 4.201844 4.640092 4.234937 5.203984 35 H 4.565095 3.785438 4.040205 5.581753 4.945742 36 H 3.392026 2.932275 5.317088 4.167096 3.785123 37 H 4.566462 4.565658 4.302534 5.519615 5.515045 38 H 3.951710 2.849640 4.889360 4.998422 4.158082 39 H 3.342594 1.079652 6.516061 3.859752 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347059 4.695050 7.056086 4.011893 5.209906 43 H 7.540482 8.249446 2.209884 8.885544 9.510646 44 H 5.392267 4.655808 8.078522 5.858970 5.169128 45 H 9.207791 9.451647 2.733430 10.575121 10.796486 46 H 7.322525 6.538651 2.658011 8.563303 7.889374 47 H 11.205110 11.073954 4.641720 12.566688 12.451506 48 H 9.735457 8.736731 4.614400 10.947495 10.051555 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762098 8.798594 0.000000 24 C 7.882225 2.532677 9.735014 0.000000 25 C 2.086167 7.653701 5.206245 8.108697 0.000000 26 C 8.907668 3.020791 11.032396 1.398810 9.207552 27 C 8.111520 3.764151 9.684028 1.398536 7.999591 28 C 9.985963 4.400318 12.127092 2.417286 10.082408 29 C 9.280350 4.943582 10.909296 2.417778 8.988201 30 C 10.159268 5.203887 12.076004 2.792551 9.986357 31 C 11.412310 6.607490 13.340248 4.219541 11.096518 32 H 4.768277 4.222755 4.825176 5.677405 5.909049 33 H 3.240020 3.777744 6.089208 4.646076 3.879408 34 H 2.643093 4.398643 5.188977 5.923321 4.126215 35 H 6.313821 4.841996 5.709855 4.819752 6.491899 36 H 5.974140 5.788544 4.302595 6.341006 6.424101 37 H 6.864551 4.693788 5.912119 5.331239 7.509908 38 H 3.744706 5.587985 5.046303 5.588221 3.223236 39 H 4.671402 7.182132 3.363702 7.315514 4.221517 40 H 4.585873 8.498539 2.156133 9.954780 5.815716 41 H 5.639061 9.353117 2.136565 9.739183 5.283302 42 H 1.077135 6.816063 4.893437 8.224483 3.142609 43 H 7.505036 1.076257 9.765652 2.938771 8.437281 44 H 3.126886 8.501777 5.732303 8.719281 1.077002 45 H 9.007685 2.723255 11.278551 2.156183 9.526627 46 H 7.524615 4.024159 8.780420 2.138874 7.309414 47 H 10.823544 5.059514 13.114783 3.397059 10.978031 48 H 9.645322 5.881634 11.057960 3.397750 9.138311 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060042 7.489736 8.366106 33 H 5.697490 4.984099 6.802441 6.215287 7.030210 34 H 6.919445 6.431210 8.153817 7.742813 8.521809 35 H 6.168262 4.571785 7.093150 5.752123 6.919111 36 H 7.648415 6.265821 8.688126 7.493888 8.624606 37 H 6.513107 5.466372 7.587186 6.705893 7.675103 38 H 6.888433 5.279138 7.749995 6.355855 7.521726 39 H 8.694030 6.916206 9.573256 7.985593 9.262333 40 H 11.120173 10.203263 12.349186 11.527127 12.540354 41 H 11.113083 9.382158 12.035769 10.451003 11.738707 42 H 9.184613 8.609268 10.342378 9.833613 10.642281 43 H 2.912383 4.307190 4.245364 5.305695 5.284011 44 H 9.821005 8.469899 10.594113 9.349951 10.381469 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347426 3.321927 0.000000 34 H 9.890966 2.564458 1.773120 0.000000 35 H 8.154585 3.051489 4.236476 4.682866 0.000000 36 H 9.893357 2.504637 4.716479 4.516012 1.771004 37 H 8.972752 2.479603 4.892106 4.822745 1.768409 38 H 8.692925 4.021730 2.539357 3.480365 3.449259 39 H 10.407868 4.271541 4.487457 4.651992 3.446746 40 H 13.893071 4.515337 6.118426 4.701977 6.465971 41 H 12.875874 5.759314 6.552775 6.205848 5.491411 42 H 11.941654 4.685880 3.632957 2.541507 6.705529 43 H 6.617418 5.156685 4.593962 5.158961 5.900072 44 H 11.403757 6.843408 4.766234 5.174157 7.101237 45 H 4.570839 6.836190 5.865055 6.895717 6.652775 46 H 4.586158 5.541063 4.534939 5.966335 3.686400 47 H 2.666694 8.938640 7.669736 8.971546 8.119370 48 H 2.667234 8.011644 6.727942 8.300437 5.950367 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930614 4.789796 0.000000 39 H 3.049345 4.601048 2.388798 0.000000 40 H 4.991463 6.190291 5.969477 4.938538 0.000000 41 H 4.431848 6.197463 4.713954 2.494737 4.285381 42 H 6.209054 6.989449 4.556526 5.338188 4.226661 43 H 6.830714 5.667186 6.563011 8.233767 9.336176 44 H 7.100965 8.264488 3.740772 4.579042 6.583827 45 H 7.983024 6.760849 7.385013 9.195121 11.159215 46 H 5.409502 4.816125 4.412977 5.909715 9.447313 47 H 9.682686 8.515716 8.761894 10.623760 13.249891 48 H 7.714792 7.085914 6.473736 7.966027 11.864697 41 42 43 44 45 41 H 0.000000 42 H 6.128447 0.000000 43 H 10.391951 7.462612 0.000000 44 H 5.479780 4.155134 9.288935 0.000000 45 H 11.553207 9.164792 2.250791 10.217519 0.000000 46 H 8.368593 8.082397 4.773563 7.752268 4.281213 47 H 13.082175 11.134995 4.694806 11.497474 2.449593 48 H 10.391724 10.284585 6.323475 9.390775 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212581556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814355745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2796. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3316 2794. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2796. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2375 714. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 2 cycles NFock= 2 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 0.000000680 -0.000003359 -0.000002084 2 9 0.000000380 -0.000003602 -0.000000998 3 9 0.000000182 -0.000000249 -0.000000813 4 8 -0.000000170 0.000001373 0.000000608 5 7 -0.000000926 -0.000001974 0.000003446 6 7 0.000000267 0.000000193 -0.000001449 7 7 -0.000000747 -0.000000285 0.000003827 8 7 -0.000000981 -0.000002665 0.000005253 9 7 -0.000000435 0.000005330 0.000000751 10 6 -0.000000037 -0.000000389 -0.000000006 11 6 0.000000478 -0.000000676 -0.000001974 12 6 -0.000000209 -0.000001982 0.000001298 13 6 0.000000033 -0.000000346 -0.000000138 14 6 0.000000746 0.000001049 -0.000003243 15 6 0.000000514 -0.000001059 -0.000001790 16 6 0.000000199 -0.000001938 -0.000000799 17 6 0.000000003 0.000001339 0.000000075 18 6 0.000000290 -0.000000609 -0.000001293 19 6 0.000000377 -0.000001952 -0.000000903 20 6 -0.000000070 0.000001391 -0.000000202 21 6 -0.000000768 -0.000002950 0.000003534 22 6 0.000000458 -0.000002531 -0.000001551 23 6 0.000000176 -0.000000297 -0.000000471 24 6 0.000000220 0.000000664 -0.000000895 25 6 -0.000001550 -0.000000397 0.000005358 26 6 0.000000307 -0.000000022 -0.000000857 27 6 0.000000004 0.000002598 -0.000000520 28 6 0.000000078 0.000001187 -0.000000566 29 6 -0.000000077 0.000003794 0.000000031 30 6 -0.000000121 0.000003091 -0.000000053 31 6 -0.000000284 0.000004322 0.000000394 32 1 0.000000710 -0.000001932 -0.000002540 33 1 -0.000000316 -0.000001674 0.000001701 34 1 -0.000000043 -0.000003320 0.000000735 35 1 0.000000561 0.000002281 -0.000002702 36 1 0.000000774 0.000001335 -0.000003382 37 1 0.000001093 0.000000741 -0.000004629 38 1 -0.000000543 0.000001512 0.000001922 39 1 -0.000000181 0.000002629 0.000000341 40 1 0.000000451 -0.000003258 -0.000001271 41 1 -0.000000128 0.000002696 0.000000021 42 1 -0.000000501 -0.000004441 0.000002969 43 1 0.000000549 -0.000003445 -0.000001651 44 1 -0.000001529 0.000000348 0.000006340 45 1 0.000000357 -0.000001497 -0.000001258 46 1 -0.000000049 0.000003085 -0.000000400 47 1 0.000000089 0.000000637 -0.000000514 48 1 -0.000000312 0.000005254 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006340 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 0.000000242 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 54 DE= -2.59D-11 DEPred=-2.51D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00127 0.00223 0.00324 0.00331 0.00630 Eigenvalues --- 0.00748 0.00989 0.01358 0.01427 0.01598 Eigenvalues --- 0.01802 0.01881 0.01935 0.02112 0.02121 Eigenvalues --- 0.02180 0.02185 0.02198 0.02226 0.02235 Eigenvalues --- 0.02238 0.02244 0.02256 0.02276 0.02286 Eigenvalues --- 0.02315 0.02318 0.02321 0.02334 0.02457 Eigenvalues --- 0.02517 0.02544 0.03170 0.03286 0.03974 Eigenvalues --- 0.04748 0.04921 0.05233 0.05591 0.05662 Eigenvalues --- 0.05720 0.05757 0.06004 0.06454 0.06610 Eigenvalues --- 0.07812 0.08246 0.08642 0.09392 0.12494 Eigenvalues --- 0.14477 0.15408 0.15620 0.15967 0.15987 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16022 Eigenvalues --- 0.16024 0.16050 0.16117 0.16636 0.17284 Eigenvalues --- 0.18448 0.19421 0.20698 0.21969 0.22183 Eigenvalues --- 0.22720 0.23034 0.23230 0.23946 0.24047 Eigenvalues --- 0.24414 0.24725 0.24803 0.24987 0.25090 Eigenvalues --- 0.25209 0.25822 0.25948 0.27205 0.27748 Eigenvalues --- 0.28929 0.29395 0.29758 0.31235 0.31695 Eigenvalues --- 0.32843 0.33278 0.34171 0.34926 0.34952 Eigenvalues --- 0.35044 0.35085 0.35328 0.35431 0.35919 Eigenvalues --- 0.35935 0.35976 0.35997 0.36036 0.36074 Eigenvalues --- 0.36148 0.36235 0.36416 0.36534 0.36625 Eigenvalues --- 0.37644 0.41701 0.42377 0.42961 0.43394 Eigenvalues --- 0.43535 0.45278 0.45735 0.46268 0.46606 Eigenvalues --- 0.47218 0.47393 0.48024 0.48174 0.48448 Eigenvalues --- 0.48749 0.49603 0.49805 0.51499 0.52763 Eigenvalues --- 0.53675 0.53788 0.56319 0.57676 0.61584 Eigenvalues --- 0.65265 0.66991 1.29269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.51375078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27282820D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53145 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 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0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-9.939719D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573193 2.602397 2 9 0 -3.555963 -0.942229 1.735057 3 9 0 -6.925347 -0.954852 -1.503781 4 8 0 -0.782270 0.312652 -1.216049 5 7 0 -2.180257 1.986198 0.808015 6 7 0 1.562378 -1.045283 0.237850 7 7 0 -1.971416 2.726859 -0.301270 8 7 0 -3.793144 3.458442 0.801890 9 7 0 8.655552 0.780477 -1.744286 10 6 0 -1.502345 -0.185913 -0.116574 11 6 0 -0.864627 -1.548221 0.272399 12 6 0 -1.373784 0.812793 1.053157 13 6 0 -2.968284 -0.396090 -0.486348 14 6 0 -0.773478 -2.475676 -0.936021 15 6 0 0.490706 -1.367179 0.889019 16 6 0 -3.929217 -0.766683 0.446892 17 6 0 -3.407851 -0.222503 -1.795839 18 6 0 2.654871 -0.936555 1.066538 19 6 0 -5.260996 -0.960839 0.140643 20 6 0 -4.735430 -0.407315 -2.156514 21 6 0 -3.275388 2.425758 1.441436 22 6 0 2.395060 -1.186000 2.386781 23 6 0 -5.638982 -0.773568 -1.176829 24 6 0 3.951070 -0.572954 0.484820 25 6 0 -2.963651 3.596879 -0.256618 26 6 0 5.120261 -0.544761 1.252196 27 6 0 4.025812 -0.245005 -0.872666 28 6 0 6.330433 -0.196329 0.684960 29 6 0 5.231476 0.104127 -1.451096 30 6 0 6.392582 0.130843 -0.673638 31 6 0 7.641045 0.489434 -1.264449 32 1 0 -1.520565 -1.988215 1.024432 33 1 0 -0.330033 1.111104 1.134347 34 1 0 -1.696935 0.379151 1.994451 35 1 0 -0.096418 -2.052542 -1.673577 36 1 0 -1.753610 -2.609462 -1.390719 37 1 0 -0.395720 -3.450330 -0.632483 38 1 0 -1.018343 1.250832 -1.305947 39 1 0 -2.679194 0.058459 -2.541338 40 1 0 -5.972368 -1.243609 0.900868 41 1 0 -5.069653 -0.271786 -3.174075 42 1 0 -3.644142 1.973933 2.347027 43 1 0 3.069485 -1.163993 3.225231 44 1 0 -3.084390 4.355377 -1.011626 45 1 0 5.089848 -0.802664 2.301284 46 1 0 3.122144 -0.267482 -1.463089 47 1 0 7.229066 -0.178318 1.284205 48 1 0 5.281101 0.357050 -2.500279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430261 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523481 4.239944 6.279072 0.000000 5 N 4.942833 3.365659 6.042355 2.975224 0.000000 6 N 2.557727 5.333823 8.665041 3.074929 4.849977 7 N 5.855518 4.485490 6.288279 2.842408 1.350076 8 N 7.009371 4.504771 5.882515 4.799317 2.183792 9 N 9.330046 12.813846 15.679082 9.464163 11.197444 10 C 3.789023 2.866687 5.650183 1.405675 2.456114 11 C 2.830616 3.122481 6.343440 2.384346 3.809184 12 C 3.545666 2.882186 6.362574 2.397776 1.444774 13 C 4.969493 2.361837 4.123801 2.411106 2.823412 14 C 3.953870 4.150703 6.362448 2.802367 4.992896 15 C 1.743993 4.155947 7.803419 2.978861 4.287860 16 C 5.207844 1.352592 3.580129 3.719356 3.281406 17 C 6.196312 3.606545 3.604776 2.741572 3.628416 18 C 2.534032 6.246711 9.919044 4.310993 5.655774 19 C 6.517455 2.334446 2.339707 4.849884 4.315248 20 C 7.349440 4.101414 2.349807 4.126778 4.587619 21 C 5.786441 3.392384 5.781438 4.212254 1.339309 22 C 1.710950 5.991564 10.102469 5.032074 5.786956 23 C 7.459578 3.584201 1.339588 4.976852 4.849608 24 C 3.972344 7.619383 11.063310 5.107031 6.651833 25 C 6.974181 4.992104 6.161875 4.057718 2.083613 26 C 4.695261 8.698735 12.363667 6.455019 7.739548 27 C 4.961881 8.047959 10.992273 4.852479 6.805751 28 C 6.066076 9.969950 13.456658 7.379936 8.786945 29 C 6.276550 9.405610 12.202973 6.021949 7.973679 30 C 6.749780 10.292077 13.387872 7.197623 8.895572 31 C 8.172931 11.679884 14.639775 8.425309 10.148565 32 H 2.789928 2.396230 6.055689 3.295273 4.034599 33 H 3.242061 3.870872 7.397706 2.523174 2.072585 34 H 3.183097 2.295499 6.430667 3.338914 2.055196 35 H 4.383780 4.981971 6.918672 2.504769 5.178041 36 H 4.821765 3.974748 5.431149 3.084276 5.112392 37 H 3.909431 4.677922 7.044331 3.827532 5.900462 38 H 5.133308 4.527332 6.308476 0.971594 2.521833 39 H 6.389704 4.478577 4.486996 2.327944 3.896573 40 H 6.934936 2.574047 2.602669 5.817250 4.982006 41 H 8.297135 5.180765 2.588447 4.749430 5.413330 42 H 5.647121 2.980987 5.845751 4.862682 2.124069 43 H 2.443400 6.794582 11.059112 6.061474 6.582281 44 H 7.928065 5.985923 6.572191 4.656734 3.121147 45 H 4.425357 8.665456 12.604229 6.935224 7.928557 46 H 4.888328 7.435088 10.071058 3.955001 6.192935 47 H 6.764525 10.821445 14.447258 8.406773 9.666811 48 H 7.096619 9.885337 12.317121 6.198039 8.322907 6 7 8 9 10 6 N 0.000000 7 N 5.196865 0.000000 8 N 7.020207 2.251859 0.000000 9 N 7.587844 10.899686 12.985552 0.000000 10 C 3.202602 2.956075 4.401439 10.332774 0.000000 11 C 2.478809 4.453132 5.824367 10.006181 1.553662 12 C 3.569064 2.419769 3.593869 10.412219 1.543442 13 C 4.633877 3.283414 4.146971 11.750756 1.526396 14 C 2.979971 5.376275 6.881313 10.008119 2.538849 15 C 1.294650 4.923411 6.453339 8.843722 2.525640 16 C 5.502630 4.074011 4.242195 12.867455 2.558222 17 C 5.432866 3.604970 4.521726 12.105136 2.540123 18 C 1.375530 6.057560 7.807876 6.845225 4.386987 19 C 6.824589 4.961425 4.703391 14.151164 3.846314 20 C 6.767745 4.572171 4.958239 13.449877 3.829258 21 C 6.074597 2.197277 1.320426 12.458054 3.520214 22 C 2.308910 6.449977 7.897885 7.754129 4.738852 23 C 7.344027 5.144961 5.023182 14.389953 4.310597 24 C 2.447435 6.825141 8.736449 5.378925 5.500110 25 C 6.502239 1.320401 1.351911 12.047869 4.057653 26 C 3.733356 7.962954 9.781472 4.820108 6.772091 27 C 2.818190 6.717531 8.812249 4.821393 5.579936 28 C 4.863638 8.856545 10.763728 3.501652 7.873689 29 C 4.199519 7.751289 9.887929 3.502529 6.870911 30 C 5.054202 8.765525 10.816613 2.586376 7.920892 31 C 6.446894 9.916310 11.992725 1.159385 9.239875 32 H 3.318489 4.918605 5.905948 10.903431 2.133194 33 H 3.005816 2.714001 4.196864 9.441217 2.149738 34 H 3.967087 3.295058 3.911308 11.014227 2.193989 35 H 2.723918 5.314275 7.082702 9.199347 2.808059 36 H 4.011817 5.450748 6.766587 10.952961 2.749576 37 H 3.221162 6.383587 7.831415 10.052928 3.485283 38 H 3.783593 2.023951 4.125050 9.695237 1.926941 39 H 5.189708 3.555167 4.896728 11.385652 2.706321 40 H 7.566461 5.763451 5.183445 15.002327 4.704787 41 H 7.498224 5.181114 5.599319 13.839538 4.699082 42 H 6.377472 3.221550 2.147886 13.017129 3.914276 43 H 3.348119 7.279122 8.621784 7.725361 5.746818 44 H 7.233309 2.096517 2.143750 12.294020 4.891554 45 H 4.093857 8.312176 9.965578 5.620251 7.048647 46 H 2.435372 6.021649 8.175197 5.638785 4.817225 47 H 5.827335 9.777661 11.616702 3.482228 8.843063 48 H 4.826260 7.940443 10.142232 3.483925 7.210548 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889888 3.056805 0.000000 15 C 1.499975 2.873246 3.846981 2.481472 0.000000 16 C 3.167486 3.064726 1.389845 3.846010 4.482388 17 C 3.535975 3.650485 1.392163 3.571553 4.870061 18 C 3.659461 4.392090 5.858619 4.258252 2.213720 19 C 4.437391 4.369081 2.443070 4.857134 5.814401 20 C 4.710032 4.805342 2.431540 4.633009 6.124468 21 C 4.792800 2.523592 3.431252 5.994657 5.373547 22 C 3.902227 4.469666 6.135494 4.769058 2.429543 23 C 5.049239 5.067671 2.784220 5.160260 6.495627 24 C 4.918049 5.531490 6.989414 5.287769 3.573274 25 C 5.581918 3.463282 3.999575 6.491099 6.155236 26 C 6.147017 6.637408 8.274612 6.576693 4.716041 27 C 5.189021 5.829526 7.006386 5.292740 4.106066 28 C 7.332578 7.778744 9.374327 7.634695 5.959441 29 C 6.546996 7.099503 8.271458 6.555926 5.487784 30 C 7.508750 7.985194 9.377556 7.629889 6.286343 31 C 8.880337 9.313592 10.674617 8.927707 7.694919 32 H 1.090598 2.804999 2.629298 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165100 2.622152 34 H 2.715320 1.085590 2.893387 4.194100 3.009555 35 H 2.152047 4.156548 3.521500 1.086941 2.716861 36 H 2.163905 4.222396 2.681853 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727681 38 H 3.217064 2.425611 2.680739 3.752821 3.734847 39 H 3.713649 3.897885 2.124422 3.553960 4.883447 40 H 5.155268 5.039738 3.415726 5.649832 6.464267 41 H 5.584775 5.718850 3.413953 5.321948 6.973250 42 H 4.943213 2.859523 3.755237 6.230420 5.512330 43 H 4.933972 5.326183 7.128825 5.814198 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010093 45 H 6.334666 6.778352 8.536374 6.903456 4.844096 46 H 4.532830 5.264205 6.169593 4.508857 3.696783 47 H 8.270928 8.662835 10.352209 8.616726 6.853835 48 H 7.006266 7.557916 8.524992 6.865069 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615363 6.742378 0.000000 19 C 1.380260 2.780153 7.969869 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407094 4.184588 6.827420 4.135667 4.806586 22 C 6.628385 7.217784 1.368491 7.981918 8.490687 23 C 2.357925 2.380082 8.593442 1.383357 1.382146 24 C 7.882760 7.712194 1.466539 9.226650 9.080714 25 C 4.524148 4.141762 7.339656 5.119415 4.773089 26 C 9.087950 9.062177 2.503222 10.448883 10.429422 27 C 8.080587 7.490801 2.473506 9.369313 8.856296 28 C 10.278249 10.049339 3.768726 11.629359 11.426803 29 C 9.395689 8.652370 3.749719 10.665821 10.004919 30 C 10.421166 9.870799 4.258878 11.732890 11.239270 31 C 11.763396 11.084554 5.685849 13.059105 12.440944 32 H 2.761757 3.825378 4.306045 3.978368 4.790931 33 H 4.117379 4.453926 3.620380 5.440110 5.704637 34 H 2.948044 4.201847 4.640077 4.234939 5.203988 35 H 4.565104 3.785443 4.040204 5.581763 4.945749 36 H 3.392037 2.932270 5.317089 4.167107 3.785121 37 H 4.566467 4.565654 4.302539 5.519619 5.515042 38 H 3.951708 2.849642 4.889360 4.998421 4.158083 39 H 3.342593 1.079652 6.516062 3.859752 2.143162 40 H 2.146629 3.858968 8.634291 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347052 4.695051 7.056072 4.011887 5.209907 43 H 7.540481 8.249449 2.209884 8.885542 9.510648 44 H 5.392263 4.655813 8.078516 5.858966 5.169133 45 H 9.207801 9.451660 2.733430 10.575129 10.796497 46 H 7.322495 6.538622 2.658010 8.563278 7.889351 47 H 11.205113 11.073961 4.641720 12.566691 12.451512 48 H 9.735428 8.736704 4.614399 10.947470 10.051534 21 22 23 24 25 21 C 0.000000 22 C 6.789143 0.000000 23 C 4.762098 8.798593 0.000000 24 C 7.882201 2.532677 9.735010 0.000000 25 C 2.086167 7.653710 5.206246 8.108675 0.000000 26 C 8.907678 3.020793 11.032399 1.398810 9.207569 27 C 8.111447 3.764149 9.684014 1.398536 7.999511 28 C 9.985960 4.400319 12.127092 2.417286 10.082410 29 C 9.280272 4.943580 10.909281 2.417777 8.988114 30 C 10.159224 5.203886 12.075996 2.792550 9.986311 31 C 11.412260 6.607490 13.340238 4.219541 11.096464 32 H 4.768276 4.222755 4.825171 5.677406 5.909049 33 H 3.240021 3.777752 6.089209 4.646050 3.879408 34 H 2.643094 4.398641 5.188980 5.923297 4.126216 35 H 6.313821 4.841990 5.709864 4.819753 6.491900 36 H 5.974140 5.788542 4.302600 6.341009 6.424099 37 H 6.864550 4.693784 5.912120 5.331252 7.509907 38 H 3.744705 5.587997 5.046302 5.588212 3.223236 39 H 4.671406 7.182137 3.363702 7.315512 4.221525 40 H 4.585866 8.498536 2.156133 9.954773 5.815710 41 H 5.639066 9.353120 2.136565 9.739182 5.283310 42 H 1.077135 6.816063 4.893436 8.224458 3.142609 43 H 7.505042 1.076258 9.765651 2.938771 8.437292 44 H 3.126886 8.501788 5.732304 8.719260 1.077002 45 H 9.007731 2.723259 11.278559 2.156182 9.526683 46 H 7.524508 4.024156 8.780398 2.138874 7.309292 47 H 10.823562 5.059517 13.114788 3.397059 10.978056 48 H 9.645215 5.881632 11.057939 3.397749 9.138186 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405011 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447309 1.426991 32 H 6.799706 6.115559 8.060041 7.489739 8.366107 33 H 5.697498 4.984026 6.802436 6.215215 7.030169 34 H 6.919444 6.431155 8.153807 7.742758 8.521775 35 H 6.168249 4.571808 7.093140 5.752145 6.919116 36 H 7.648405 6.265841 8.688119 7.493907 8.624612 37 H 6.513094 5.466420 7.587181 6.705940 7.675125 38 H 6.888447 5.279087 7.750000 6.355803 7.521702 39 H 8.694037 6.916189 9.573260 7.985575 9.262325 40 H 11.120173 10.203247 12.349183 11.527109 12.540342 41 H 11.113089 9.382147 12.035772 10.450991 11.738702 42 H 9.184620 8.609199 10.342372 9.833540 10.642238 43 H 2.912387 4.307187 4.245366 5.305692 5.284010 44 H 9.821025 8.469817 10.594117 9.349860 10.381422 45 H 1.080751 3.393687 2.125840 3.862989 3.379159 46 H 3.382622 1.079686 3.861644 2.141849 3.387870 47 H 2.140645 3.862302 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347382 3.321931 0.000000 34 H 9.890928 2.564462 1.773120 0.000000 35 H 8.154592 3.051489 4.236469 4.682864 0.000000 36 H 9.893364 2.504638 4.716476 4.516015 1.771004 37 H 8.972776 2.479602 4.892105 4.822745 1.768409 38 H 8.692897 4.021731 2.539356 3.480365 3.449258 39 H 10.407859 4.271535 4.487458 4.651995 3.446747 40 H 13.893058 4.515336 6.118426 4.701979 6.465983 41 H 12.875868 5.759307 6.552777 6.205852 5.491416 42 H 11.941606 4.685879 3.632958 2.541507 6.705528 43 H 6.617417 5.156686 4.593972 5.158960 5.900066 44 H 11.403701 6.843408 4.766234 5.174157 7.101238 45 H 4.570839 6.836186 5.865096 6.895741 6.652749 46 H 4.586158 5.541067 4.534832 5.966258 3.686446 47 H 2.666694 8.938638 7.669748 8.971550 8.119354 48 H 2.667234 8.011648 6.727847 8.300365 5.950402 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930607 4.789795 0.000000 39 H 3.049333 4.601041 2.388801 0.000000 40 H 4.991477 6.190298 5.969475 4.938538 0.000000 41 H 4.431842 6.197458 4.713956 2.494737 4.285381 42 H 6.209055 6.989446 4.556524 5.338190 4.226653 43 H 6.830711 5.667181 6.563024 8.233772 9.336172 44 H 7.100962 8.264487 3.740771 4.579051 6.583820 45 H 7.983002 6.760812 7.385049 9.195136 11.159221 46 H 5.409537 4.816202 4.412891 5.909685 9.447289 47 H 9.682673 8.515698 8.761913 10.623769 13.249893 48 H 7.714822 7.085980 6.473660 7.965999 11.864674 41 42 43 44 45 41 H 0.000000 42 H 6.128450 0.000000 43 H 10.391954 7.462614 0.000000 44 H 5.479789 4.155134 9.288949 0.000000 45 H 11.553218 9.164833 2.250801 10.217579 0.000000 46 H 8.368574 8.082299 4.773557 7.752142 4.281212 47 H 13.082182 11.135009 4.694811 11.497504 2.449594 48 H 10.391706 10.284486 6.323470 9.390641 4.943330 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897520 0.0621769 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1220850522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0822624649 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1082. 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 3.55D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000576 -0.000003373 -0.000002137 2 9 0.000000428 -0.000003651 -0.000000906 3 9 0.000000178 -0.000000253 -0.000000798 4 8 -0.000000160 0.000001470 0.000000543 5 7 -0.000000464 -0.000001834 0.000002496 6 7 0.000000415 0.000000228 -0.000001290 7 7 -0.000001222 0.000000005 0.000004225 8 7 -0.000001363 -0.000002050 0.000004969 9 7 -0.000000334 0.000005340 0.000000700 10 6 0.000000052 -0.000000330 -0.000000017 11 6 0.000000544 -0.000000620 -0.000001928 12 6 -0.000000177 -0.000001981 0.000001436 13 6 0.000000170 -0.000000292 -0.000000431 14 6 0.000000754 0.000001021 -0.000003252 15 6 0.000000441 -0.000001081 -0.000001788 16 6 0.000000367 -0.000001956 -0.000000523 17 6 -0.000000170 0.000001354 -0.000000101 18 6 0.000000492 -0.000000573 -0.000001306 19 6 0.000000049 -0.000002018 -0.000000935 20 6 0.000000059 0.000001393 -0.000000106 21 6 -0.000000683 -0.000003237 0.000003908 22 6 0.000000516 -0.000002484 -0.000001772 23 6 0.000000244 -0.000000223 -0.000000758 24 6 0.000000108 0.000000635 -0.000000865 25 6 -0.000000925 -0.000001030 0.000005280 26 6 0.000000153 0.000000010 -0.000000972 27 6 -0.000000007 0.000002531 -0.000000350 28 6 0.000000014 0.000001176 -0.000000393 29 6 -0.000000191 0.000003730 -0.000000024 30 6 -0.000000082 0.000003102 -0.000000102 31 6 -0.000000334 0.000004326 0.000000415 32 1 0.000000663 -0.000001937 -0.000002498 33 1 -0.000000373 -0.000001708 0.000001704 34 1 -0.000000111 -0.000003376 0.000000827 35 1 0.000000554 0.000002286 -0.000002709 36 1 0.000000753 0.000001329 -0.000003391 37 1 0.000001089 0.000000739 -0.000004633 38 1 -0.000000543 0.000001428 0.000001962 39 1 -0.000000233 0.000002613 0.000000431 40 1 0.000000435 -0.000003285 -0.000001194 41 1 -0.000000120 0.000002692 0.000000110 42 1 -0.000000695 -0.000004556 0.000003292 43 1 0.000000535 -0.000003437 -0.000001642 44 1 -0.000001594 0.000000363 0.000006395 45 1 0.000000384 -0.000001448 -0.000001258 46 1 -0.000000001 0.000003060 -0.000000422 47 1 0.000000104 0.000000673 -0.000000499 48 1 -0.000000296 0.000005229 0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006395 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000068 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 55 DE= 1.32D-11 DEPred=-9.94D-12 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00141 0.00214 0.00296 0.00345 0.00633 Eigenvalues --- 0.00746 0.00989 0.01366 0.01435 0.01597 Eigenvalues --- 0.01801 0.01882 0.01935 0.02112 0.02121 Eigenvalues --- 0.02180 0.02186 0.02202 0.02226 0.02234 Eigenvalues --- 0.02238 0.02244 0.02256 0.02277 0.02287 Eigenvalues --- 0.02315 0.02318 0.02321 0.02334 0.02458 Eigenvalues --- 0.02517 0.02545 0.03175 0.03281 0.03990 Eigenvalues --- 0.04734 0.04920 0.05214 0.05589 0.05659 Eigenvalues --- 0.05695 0.05754 0.06013 0.06425 0.06609 Eigenvalues --- 0.07811 0.08236 0.08669 0.09349 0.12496 Eigenvalues --- 0.14638 0.15349 0.15618 0.15984 0.15988 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16022 Eigenvalues --- 0.16031 0.16048 0.16116 0.16650 0.17291 Eigenvalues --- 0.18509 0.19458 0.20752 0.21954 0.22185 Eigenvalues --- 0.22772 0.23053 0.23207 0.24027 0.24048 Eigenvalues --- 0.24413 0.24719 0.24822 0.25005 0.25098 Eigenvalues --- 0.25202 0.25861 0.25989 0.27226 0.27834 Eigenvalues --- 0.28922 0.29398 0.29764 0.31261 0.31884 Eigenvalues --- 0.32858 0.33259 0.34156 0.34905 0.34949 Eigenvalues --- 0.35040 0.35057 0.35333 0.35452 0.35919 Eigenvalues --- 0.35937 0.35976 0.35991 0.36054 0.36064 Eigenvalues --- 0.36144 0.36216 0.36436 0.36536 0.36629 Eigenvalues --- 0.37483 0.41719 0.42361 0.42958 0.43401 Eigenvalues --- 0.43489 0.45297 0.45814 0.46296 0.46545 Eigenvalues --- 0.47224 0.47415 0.48008 0.48183 0.48453 Eigenvalues --- 0.48854 0.49517 0.49775 0.51470 0.52609 Eigenvalues --- 0.53690 0.53777 0.56267 0.57676 0.61755 Eigenvalues --- 0.65333 0.66962 1.29312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-6.67813414D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29206 0.70794 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 0.00000 3.29567 R2 3.23323 0.00000 -0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53145 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 0.00000 -0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 -0.00000 0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 -0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 -0.00000 0.00000 2.19092 R16 2.93600 -0.00000 -0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 0.00000 -0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 -0.00000 0.00000 2.62643 R25 2.63081 0.00000 -0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 -0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 -0.00000 0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 -0.00000 0.00000 0.00000 2.58607 R33 2.77136 -0.00000 -0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 0.00000 0.00000 -0.00000 0.00000 2.03876 R36 2.61188 -0.00000 -0.00000 0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 -0.00000 0.00000 2.03549 R39 2.03383 0.00000 -0.00000 0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 -0.00000 0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 -0.00000 0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 0.00000 2.61172 R46 2.04031 -0.00000 -0.00000 0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 -0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R49 2.64111 0.00000 -0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 0.00000 0.00000 -0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 -0.00000 0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 0.00000 1.91243 A5 2.26886 -0.00000 -0.00000 0.00000 0.00000 2.26886 A6 1.95420 0.00000 0.00000 -0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 -0.00000 0.00000 1.79000 A8 1.79131 -0.00000 -0.00000 0.00000 -0.00000 1.79131 A9 1.87188 0.00000 -0.00000 0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 -0.00000 0.00000 1.92137 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 -0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 -0.00000 0.00000 0.00000 1.93817 A16 1.94762 -0.00000 -0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 -0.00000 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A36 1.98668 -0.00000 -0.00000 0.00000 -0.00000 1.98668 A37 2.11773 0.00000 -0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 -0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 -0.00000 0.00000 2.07522 A40 2.04802 0.00000 -0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 -0.00000 -0.00000 0.00000 -0.00000 2.15992 A42 2.12916 0.00000 -0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 -0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 0.00000 -0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 -0.00000 -0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 -0.00000 0.00000 2.07443 A47 2.20889 0.00000 -0.00000 0.00000 0.00000 2.20889 A48 2.04419 -0.00000 -0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 -0.00000 -0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 0.00000 0.00000 -0.00000 0.00000 2.06729 A52 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 -0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 -0.00000 -0.00000 0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 -0.00000 -0.00000 -0.00000 2.21559 A57 1.92431 0.00000 0.00000 -0.00000 0.00000 1.92431 A58 2.10796 -0.00000 -0.00000 0.00000 -0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 0.00000 2.25091 A60 2.06747 -0.00000 -0.00000 0.00000 0.00000 2.06747 A61 2.08360 -0.00000 -0.00000 -0.00000 -0.00000 2.08360 A62 2.13212 0.00000 0.00000 0.00000 0.00000 2.13212 A63 2.12487 0.00000 -0.00000 0.00000 -0.00000 2.12487 A64 2.08334 -0.00000 0.00000 -0.00000 0.00000 2.08334 A65 2.07498 0.00000 -0.00000 -0.00000 -0.00000 2.07498 A66 2.00433 0.00000 0.00000 -0.00000 0.00000 2.00433 A67 2.12302 -0.00000 0.00000 -0.00000 0.00000 2.12302 A68 2.15582 -0.00000 -0.00000 0.00000 -0.00000 2.15582 A69 2.10847 0.00000 0.00000 -0.00000 0.00000 2.10847 A70 2.09924 0.00000 0.00000 -0.00000 0.00000 2.09924 A71 2.07546 -0.00000 -0.00000 0.00000 -0.00000 2.07546 A72 2.10843 0.00000 0.00000 -0.00000 0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 0.00000 2.07280 A74 2.10196 -0.00000 -0.00000 0.00000 -0.00000 2.10196 A75 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 -0.00000 -0.00000 -0.00000 -0.00000 2.10048 A77 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A78 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 0.00000 -0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 -0.00000 -0.00000 0.00000 -0.00000 2.09312 A82 2.09413 0.00000 0.00000 -0.00000 0.00000 2.09413 A83 2.09593 0.00000 0.00000 -0.00000 0.00000 2.09593 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 -0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 -0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00501 D4 3.13679 -0.00000 0.00000 -0.00000 0.00000 3.13680 D5 -2.88293 0.00000 0.00000 -0.00000 -0.00000 -2.88293 D6 -0.80604 -0.00000 0.00000 -0.00000 -0.00000 -0.80604 D7 1.31714 -0.00000 -0.00000 -0.00000 -0.00000 1.31714 D8 3.02620 -0.00000 0.00000 0.00000 0.00000 3.02620 D9 0.01495 -0.00000 -0.00000 -0.00000 -0.00000 0.01495 D10 -1.01322 -0.00000 0.00000 -0.00000 0.00000 -1.01322 D11 1.06158 -0.00000 0.00000 -0.00000 0.00000 1.06158 D12 3.12967 -0.00000 0.00000 -0.00000 0.00000 3.12968 D13 1.96783 0.00000 0.00000 0.00000 0.00000 1.96783 D14 -2.24055 0.00000 0.00000 0.00000 0.00000 -2.24055 D15 -0.17246 0.00000 0.00000 0.00000 0.00000 -0.17246 D16 -0.02138 0.00000 0.00000 0.00000 0.00000 -0.02138 D17 3.12590 0.00000 0.00000 0.00000 0.00000 3.12590 D18 -3.01538 -0.00000 -0.00000 -0.00000 -0.00000 -3.01538 D19 0.13190 -0.00000 -0.00000 -0.00000 -0.00000 0.13190 D20 -0.00441 -0.00000 -0.00000 0.00000 -0.00000 -0.00441 D21 3.13032 -0.00000 -0.00000 0.00000 -0.00000 3.13032 D22 0.00040 -0.00000 0.00000 -0.00000 0.00000 0.00040 D23 -3.13818 -0.00000 -0.00000 -0.00000 -0.00000 -3.13818 D24 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D25 3.13205 0.00000 0.00000 0.00000 0.00000 3.13205 D26 0.01740 -0.00000 -0.00000 -0.00000 -0.00000 0.01740 D27 -3.13018 0.00000 -0.00000 -0.00000 -0.00000 -3.13018 D28 -0.00813 -0.00000 -0.00000 0.00000 -0.00000 -0.00813 D29 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D30 -0.91863 -0.00000 -0.00000 -0.00000 -0.00001 -0.91864 D31 1.23424 -0.00000 -0.00000 -0.00000 -0.00000 1.23423 D32 -2.99908 -0.00000 -0.00000 -0.00000 -0.00001 -2.99908 D33 -2.97987 -0.00000 -0.00000 -0.00000 -0.00001 -2.97987 D34 -0.82700 -0.00000 -0.00000 -0.00000 -0.00000 -0.82700 D35 1.22287 -0.00000 -0.00000 -0.00000 -0.00001 1.22287 D36 1.17620 -0.00000 -0.00000 -0.00000 -0.00000 1.17620 D37 -2.95411 0.00000 -0.00000 -0.00000 -0.00000 -2.95411 D38 -0.90424 -0.00000 -0.00000 -0.00000 -0.00000 -0.90424 D39 1.28843 -0.00000 -0.00000 0.00000 -0.00000 1.28843 D40 -0.79379 -0.00000 -0.00000 0.00000 -0.00000 -0.79379 D41 -2.89761 -0.00000 -0.00000 -0.00000 -0.00000 -2.89761 D42 -2.94919 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1.04958 D60 -3.11192 -0.00000 -0.00000 -0.00000 -0.00000 -3.11192 D61 1.07225 -0.00000 -0.00000 -0.00000 -0.00000 1.07225 D62 -1.02265 -0.00000 -0.00000 -0.00000 -0.00000 -1.02265 D63 1.84812 -0.00000 -0.00001 -0.00000 -0.00001 1.84811 D64 -1.28612 -0.00000 -0.00001 -0.00000 -0.00001 -1.28613 D65 -2.27357 -0.00000 -0.00001 -0.00000 -0.00001 -2.27359 D66 0.87537 -0.00000 -0.00001 -0.00000 -0.00001 0.87536 D67 -0.18326 -0.00000 -0.00001 -0.00000 -0.00001 -0.18327 D68 2.96569 -0.00000 -0.00001 -0.00000 -0.00001 2.96568 D69 0.00602 -0.00000 -0.00000 -0.00000 -0.00000 0.00602 D70 3.13936 -0.00000 -0.00000 -0.00000 -0.00000 3.13935 D71 -3.13616 -0.00000 0.00000 -0.00000 0.00000 -3.13616 D72 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D73 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D74 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D75 0.00094 0.00000 -0.00000 -0.00000 -0.00000 0.00093 D76 -3.13398 -0.00000 -0.00000 -0.00000 -0.00000 -3.13398 D77 3.13609 0.00000 -0.00000 0.00000 -0.00000 3.13609 D78 -0.00248 0.00000 -0.00000 0.00000 -0.00000 -0.00248 D79 0.00264 -0.00000 -0.00000 -0.00000 -0.00000 0.00264 D80 -3.13593 -0.00000 -0.00000 -0.00000 -0.00000 -3.13593 D81 0.00098 -0.00000 -0.00000 0.00000 0.00000 0.00098 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13576 0.00000 -0.00000 0.00000 0.00000 3.13576 D84 -0.00600 0.00000 -0.00000 -0.00000 -0.00000 -0.00600 D85 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D86 -3.13806 0.00000 -0.00000 0.00000 -0.00000 -3.13806 D87 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D88 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D89 -3.05519 -0.00000 -0.00004 0.00000 -0.00004 -3.05523 D90 0.08626 -0.00000 -0.00004 0.00000 -0.00004 0.08622 D91 0.08981 -0.00000 -0.00004 0.00000 -0.00004 0.08978 D92 -3.05193 -0.00000 -0.00004 0.00000 -0.00004 -3.05196 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D95 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D98 -0.00120 -0.00000 0.00000 -0.00000 0.00000 -0.00120 D99 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13887 -0.00000 -0.00000 -0.00000 -0.00000 -3.13887 D102 0.00940 -0.00000 -0.00000 -0.00000 -0.00000 0.00940 D103 0.00287 0.00000 -0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 -0.00000 0.00000 -0.00000 -3.13205 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D108 3.14153 -0.00000 0.00000 -0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D111 3.13306 -0.00000 0.00000 -0.00000 0.00000 3.13306 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 -0.00000 0.00000 -0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13827 0.00000 0.00000 -0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 -0.00000 -0.00000 -0.00000 3.14078 D123 -3.14156 0.00000 -0.00000 0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 -0.00000 0.00000 -0.00157 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 0.000030 0.000004 NO Predicted change in Energy=-2.782017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573175 2.602395 2 9 0 -3.555965 -0.942251 1.735048 3 9 0 -6.925342 -0.954855 -1.503797 4 8 0 -0.782270 0.312669 -1.216040 5 7 0 -2.180271 1.986195 0.808032 6 7 0 1.562382 -1.045279 0.237846 7 7 0 -1.971431 2.726864 -0.301247 8 7 0 -3.793162 3.458435 0.801914 9 7 0 8.655566 0.780437 -1.744296 10 6 0 -1.502347 -0.185907 -0.116570 11 6 0 -0.864624 -1.548214 0.272395 12 6 0 -1.373794 0.812792 1.053169 13 6 0 -2.968284 -0.396087 -0.486350 14 6 0 -0.773474 -2.475663 -0.936030 15 6 0 0.490709 -1.367170 0.889015 16 6 0 -3.929218 -0.766693 0.446884 17 6 0 -3.407849 -0.222488 -1.795840 18 6 0 2.654873 -0.936547 1.066534 19 6 0 -5.260995 -0.960852 0.140630 20 6 0 -4.735426 -0.407302 -2.156520 21 6 0 -3.275405 2.425748 1.441454 22 6 0 2.395061 -1.185984 2.386779 23 6 0 -5.638978 -0.773569 -1.176841 24 6 0 3.951075 -0.572953 0.484815 25 6 0 -2.963667 3.596882 -0.256592 26 6 0 5.120257 -0.544716 1.252203 27 6 0 4.025828 -0.245057 -0.872682 28 6 0 6.330432 -0.196294 0.684966 29 6 0 5.231494 0.104064 -1.451114 30 6 0 6.392592 0.130823 -0.673646 31 6 0 7.641057 0.489403 -1.264457 32 1 0 -1.520559 -1.988214 1.024427 33 1 0 -0.330045 1.111107 1.134365 34 1 0 -1.696947 0.379141 1.994458 35 1 0 -0.096418 -2.052522 -1.673585 36 1 0 -1.753606 -2.609452 -1.390726 37 1 0 -0.395709 -3.450317 -0.632498 38 1 0 -1.018347 1.250849 -1.305931 39 1 0 -2.679192 0.058485 -2.541334 40 1 0 -5.972367 -1.243634 0.900851 41 1 0 -5.069648 -0.271763 -3.174080 42 1 0 -3.644159 1.973917 2.347042 43 1 0 3.069485 -1.163975 3.225229 44 1 0 -3.084407 4.355384 -1.011594 45 1 0 5.089836 -0.802574 2.301301 46 1 0 3.122166 -0.267567 -1.463114 47 1 0 7.229058 -0.178249 1.284220 48 1 0 5.281127 0.356945 -2.500306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430259 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523471 4.239944 6.279073 0.000000 5 N 4.942820 3.365664 6.042353 2.975225 0.000000 6 N 2.557727 5.333827 8.665043 3.074931 4.849990 7 N 5.855504 4.485494 6.288277 2.842409 1.350076 8 N 7.009359 4.504780 5.882516 4.799318 2.183792 9 N 9.330046 12.813859 15.679088 9.464176 11.197482 10 C 3.789016 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122477 6.343441 2.384346 3.809184 12 C 3.545654 2.882188 6.362573 2.397776 1.444774 13 C 4.969490 2.361837 4.123801 2.411107 2.823412 14 C 3.953875 4.150695 6.362445 2.802370 4.992896 15 C 1.743993 4.155948 7.803421 2.978857 4.287861 16 C 5.207843 1.352592 3.580129 3.719357 3.281408 17 C 6.196310 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246716 9.919046 4.310991 5.655782 19 C 6.517455 2.334446 2.339708 4.849885 4.315249 20 C 7.349439 4.101414 2.349807 4.126779 4.587615 21 C 5.786430 3.392393 5.781438 4.212256 1.339309 22 C 1.710950 5.991566 10.102471 5.032067 5.786953 23 C 7.459579 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619391 11.063312 5.107034 6.651851 25 C 6.974167 4.992111 6.161874 4.057719 2.083613 26 C 4.695260 8.698736 12.363665 6.455011 7.739542 27 C 4.961882 8.047977 10.992281 4.852501 6.805803 28 C 6.066075 9.969954 13.456658 7.379932 8.786949 29 C 6.276551 9.405628 12.202981 6.021971 7.973733 30 C 6.749781 10.292089 13.387876 7.197632 8.895603 31 C 8.172932 11.679897 14.639780 8.425321 10.148601 32 H 2.789928 2.396226 6.055694 3.295273 4.034598 33 H 3.242043 3.870873 7.397705 2.523175 2.072585 34 H 3.183089 2.295500 6.430665 3.338914 2.055196 35 H 4.383785 4.981963 6.918664 2.504770 5.178041 36 H 4.821768 3.974735 5.431145 3.084282 5.112392 37 H 3.909440 4.677914 7.044331 3.827533 5.900462 38 H 5.133296 4.527333 6.308476 0.971594 2.521833 39 H 6.389700 4.478577 4.486996 2.327945 3.896568 40 H 6.934937 2.574046 2.602669 5.817251 4.982008 41 H 8.297135 5.180765 2.588447 4.749430 5.413325 42 H 5.647113 2.980998 5.845753 4.862684 2.124069 43 H 2.443400 6.794585 11.059113 6.061465 6.582276 44 H 7.928050 5.985929 6.572190 4.656735 3.121146 45 H 4.425356 8.665451 12.604224 6.935206 7.928527 46 H 4.888330 7.435112 10.071070 3.955041 6.193012 47 H 6.764524 10.821445 14.447256 8.406764 9.666801 48 H 7.096621 9.885360 12.317132 6.198072 8.322982 6 7 8 9 10 6 N 0.000000 7 N 5.196876 0.000000 8 N 7.020219 2.251859 0.000000 9 N 7.587845 10.899726 12.985596 0.000000 10 C 3.202607 2.956075 4.401441 10.332788 0.000000 11 C 2.478809 4.453132 5.824368 10.006182 1.553662 12 C 3.569077 2.419770 3.593870 10.412249 1.543442 13 C 4.633880 3.283413 4.146974 11.750767 1.526396 14 C 2.979967 5.376275 6.881315 10.008111 2.538849 15 C 1.294650 4.923411 6.453341 8.843723 2.525640 16 C 5.502634 4.074012 4.242201 12.867466 2.558221 17 C 5.432868 3.604966 4.521724 12.105143 2.540123 18 C 1.375531 6.057565 7.807884 6.845226 4.386989 19 C 6.824592 4.961426 4.703396 14.151173 3.846314 20 C 6.767747 4.572167 4.958238 13.449882 3.829258 21 C 6.074610 2.197277 1.320427 12.458095 3.520215 22 C 2.308910 6.449970 7.897881 7.754129 4.738849 23 C 7.344029 5.144959 5.023184 14.389960 4.310597 24 C 2.447435 6.825157 8.736467 5.378926 5.500116 25 C 6.502250 1.320401 1.351911 12.047914 4.057654 26 C 3.733358 7.962945 9.781464 4.820108 6.772087 27 C 2.818190 6.717586 8.812306 4.821393 5.579957 28 C 4.863639 8.856545 10.763730 3.501652 7.873689 29 C 4.199519 7.751348 9.887991 3.502529 6.870932 30 C 5.054202 8.765557 10.816648 2.586376 7.920903 31 C 6.446895 9.916347 11.992766 1.159385 9.239888 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005832 2.714001 4.196863 9.441252 2.149738 34 H 3.967101 3.295058 3.911308 11.014257 2.193988 35 H 2.723917 5.314275 7.082703 9.199341 2.808058 36 H 4.011815 5.450751 6.766588 10.952955 2.749577 37 H 3.221153 6.383588 7.831416 10.052908 3.485283 38 H 3.783598 2.023951 4.125052 9.695259 1.926941 39 H 5.189710 3.555160 4.896724 11.385659 2.706321 40 H 7.566464 5.763453 5.183452 15.002337 4.704786 41 H 7.498225 5.181108 5.599315 13.839542 4.699082 42 H 6.377486 3.221550 2.147886 13.017169 3.914279 43 H 3.348119 7.279114 8.621778 7.725362 5.746814 44 H 7.233320 2.096517 2.143750 12.294067 4.891555 45 H 4.093859 8.312141 9.965542 5.620250 7.048635 46 H 2.435370 6.021734 8.175281 5.638784 4.817258 47 H 5.827337 9.777647 11.616687 3.482228 8.843059 48 H 4.826259 7.940527 10.142319 3.483925 7.210576 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873248 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846004 4.482389 17 C 3.535978 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392098 5.858621 4.258251 2.213720 19 C 4.437391 4.369081 2.443070 4.857128 5.814402 20 C 4.710034 4.805340 2.431540 4.633010 6.124469 21 C 4.792801 2.523592 3.431254 5.994658 5.373550 22 C 3.902227 4.469663 6.135493 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160256 6.495629 24 C 4.918049 5.531505 6.989418 5.287766 3.573274 25 C 5.581919 3.463282 3.999576 6.491100 6.155237 26 C 6.147018 6.637405 8.274609 6.576700 4.716042 27 C 5.189021 5.829568 7.006401 5.292722 4.106066 28 C 7.332580 7.778748 9.374327 7.634699 5.959442 29 C 6.546996 7.099546 8.271473 6.555909 5.487784 30 C 7.508751 7.985219 9.377564 7.629883 6.286343 31 C 8.880338 9.313620 10.674627 8.927699 7.694919 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165103 2.622154 34 H 2.715320 1.085590 2.893386 4.194099 3.009560 35 H 2.152047 4.156550 3.521494 1.086941 2.716863 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752823 3.734844 39 H 3.713652 3.897883 2.124422 3.553965 4.883447 40 H 5.155266 5.039738 3.415726 5.649825 6.464268 41 H 5.584778 5.718848 3.413953 5.321950 6.973251 42 H 4.943216 2.859523 3.755241 6.230421 5.512335 43 H 4.933971 5.326179 7.128823 5.814200 3.485580 44 H 6.436500 4.442904 4.781824 7.211749 7.010093 45 H 6.334669 6.778330 8.536365 6.903473 4.844098 46 H 4.532830 5.264268 6.169616 4.508827 3.696783 47 H 8.270929 8.662829 10.352205 8.616736 6.853836 48 H 7.006266 7.557973 8.525014 6.865044 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742378 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407099 4.184587 6.827430 4.135671 4.806584 22 C 6.628386 7.217782 1.368491 7.981920 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882765 7.712196 1.466539 9.226655 9.080716 25 C 4.524152 4.141759 7.339662 5.119418 4.773085 26 C 9.087949 9.062174 2.503222 10.448883 10.429419 27 C 8.080601 7.490813 2.473507 9.369324 8.856305 28 C 10.278251 10.049338 3.768726 11.629360 11.426801 29 C 9.395704 8.652382 3.749720 10.665834 10.004928 30 C 10.421175 9.870805 4.258878 11.732898 11.239274 31 C 11.763407 11.084560 5.685850 13.059114 12.440949 32 H 2.761758 3.825383 4.306044 3.978370 4.790936 33 H 4.117379 4.453925 3.620390 5.440109 5.704636 34 H 2.948042 4.201844 4.640089 4.234937 5.203985 35 H 4.565096 3.785439 4.040205 5.581754 4.945743 36 H 3.392028 2.932275 5.317088 4.167098 3.785123 37 H 4.566463 4.565657 4.302535 5.519616 5.515045 38 H 3.951709 2.849640 4.889360 4.998422 4.158082 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634294 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347059 4.695051 7.056083 4.011892 5.209907 43 H 7.540482 8.249447 2.209884 8.885544 9.510647 44 H 5.392266 4.655810 8.078521 5.858969 5.169129 45 H 9.207795 9.451651 2.733430 10.575124 10.796490 46 H 7.322516 6.538642 2.658010 8.563296 7.889366 47 H 11.205111 11.073956 4.641720 12.566689 12.451507 48 H 9.735448 8.736722 4.614400 10.947487 10.051548 21 22 23 24 25 21 C 0.000000 22 C 6.789140 0.000000 23 C 4.762099 8.798594 0.000000 24 C 7.882219 2.532677 9.735013 0.000000 25 C 2.086167 7.653703 5.206245 8.108691 0.000000 26 C 8.907672 3.020792 11.032397 1.398810 9.207559 27 C 8.111500 3.764151 9.684024 1.398536 7.999569 28 C 9.985964 4.400318 12.127092 2.417286 10.082410 29 C 9.280328 4.943582 10.909291 2.417778 8.988177 30 C 10.159257 5.203887 12.076002 2.792550 9.986345 31 C 11.412298 6.607490 13.340245 4.219541 11.096504 32 H 4.768277 4.222755 4.825175 5.677405 5.909050 33 H 3.240020 3.777746 6.089208 4.646069 3.879408 34 H 2.643093 4.398643 5.188977 5.923315 4.126216 35 H 6.313821 4.841995 5.709856 4.819753 6.491899 36 H 5.974141 5.788544 4.302596 6.341007 6.424102 37 H 6.864551 4.693787 5.912119 5.331242 7.509908 38 H 3.744706 5.587988 5.046302 5.588218 3.223237 39 H 4.671403 7.182133 3.363702 7.315513 4.221520 40 H 4.585872 8.498539 2.156133 9.954778 5.815715 41 H 5.639063 9.353118 2.136565 9.739182 5.283304 42 H 1.077135 6.816064 4.893438 8.224477 3.142609 43 H 7.505038 1.076258 9.765652 2.938771 8.437284 44 H 3.126886 8.501780 5.732303 8.719275 1.077002 45 H 9.007700 2.723256 11.278554 2.156183 9.526644 46 H 7.524585 4.024158 8.780413 2.138874 7.309380 47 H 10.823551 5.059515 13.114785 3.397059 10.978040 48 H 9.645292 5.881634 11.057953 3.397750 9.138276 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447309 1.426991 32 H 6.799707 6.115557 8.060042 7.489737 8.366106 33 H 5.697493 4.984079 6.802441 6.215268 7.030200 34 H 6.919446 6.431195 8.153816 7.742799 8.521801 35 H 6.168259 4.571792 7.093147 5.752130 6.919113 36 H 7.648412 6.265827 8.688124 7.493893 8.624607 37 H 6.513102 5.466385 7.587183 6.705906 7.675109 38 H 6.888437 5.279123 7.749996 6.355840 7.521719 39 H 8.694031 6.916200 9.573256 7.985587 9.262330 40 H 11.120174 10.203258 12.349186 11.527122 12.540350 41 H 11.113085 9.382154 12.035769 10.450999 11.738705 42 H 9.184616 8.609249 10.342378 9.833593 10.642270 43 H 2.912384 4.307189 4.245365 5.305694 5.284011 44 H 9.821012 8.469876 10.594115 9.349926 10.381457 45 H 1.080751 3.393687 2.125840 3.862989 3.379158 46 H 3.382621 1.079686 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347415 3.321928 0.000000 34 H 9.890956 2.564458 1.773120 0.000000 35 H 8.154587 3.051489 4.236475 4.682865 0.000000 36 H 9.893359 2.504637 4.716478 4.516012 1.771004 37 H 8.972758 2.479603 4.892106 4.822744 1.768409 38 H 8.692917 4.021730 2.539357 3.480365 3.449259 39 H 10.407865 4.271540 4.487457 4.651992 3.446747 40 H 13.893067 4.515337 6.118426 4.701977 6.465973 41 H 12.875871 5.759313 6.552775 6.205849 5.491412 42 H 11.941642 4.685880 3.632957 2.541507 6.705529 43 H 6.617418 5.156685 4.593965 5.158961 5.900071 44 H 11.403743 6.843408 4.766234 5.174157 7.101238 45 H 4.570839 6.836189 5.865068 6.895726 6.652768 46 H 4.586158 5.541064 4.534909 5.966313 3.686414 47 H 2.666694 8.938639 7.669741 8.971549 8.119366 48 H 2.667234 8.011645 6.727916 8.300417 5.950377 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930613 4.789796 0.000000 39 H 3.049343 4.601047 2.388798 0.000000 40 H 4.991466 6.190292 5.969476 4.938538 0.000000 41 H 4.431848 6.197463 4.713954 2.494737 4.285381 42 H 6.209055 6.989448 4.556526 5.338189 4.226660 43 H 6.830713 5.667184 6.563014 8.233768 9.336175 44 H 7.100966 8.264489 3.740772 4.579044 6.583825 45 H 7.983018 6.760838 7.385024 9.195126 11.159218 46 H 5.409512 4.816147 4.412952 5.909706 9.447305 47 H 9.682682 8.515710 8.761900 10.623762 13.249892 48 H 7.714801 7.085932 6.473714 7.966018 11.864690 41 42 43 44 45 41 H 0.000000 42 H 6.128448 0.000000 43 H 10.391952 7.462613 0.000000 44 H 5.479782 4.155134 9.288939 0.000000 45 H 11.553210 9.164806 2.250794 10.217537 0.000000 46 H 8.368586 8.082370 4.773561 7.752232 4.281213 47 H 13.082176 11.135001 4.694808 11.497484 2.449593 48 H 10.391717 10.284557 6.323473 9.390737 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1214567747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0816341928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1328 227. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000632 -0.000003370 -0.000002066 2 9 0.000000373 -0.000003609 -0.000000990 3 9 0.000000188 -0.000000254 -0.000000797 4 8 -0.000000216 0.000001447 0.000000621 5 7 -0.000000584 -0.000001836 0.000002927 6 7 0.000000376 0.000000196 -0.000001363 7 7 -0.000001023 -0.000000302 0.000004116 8 7 -0.000001217 -0.000002291 0.000005108 9 7 -0.000000402 0.000005341 0.000000737 10 6 0.000000004 -0.000000331 -0.000000044 11 6 0.000000493 -0.000000669 -0.000001946 12 6 -0.000000275 -0.000001858 0.000001342 13 6 0.000000044 -0.000000344 -0.000000240 14 6 0.000000744 0.000001022 -0.000003250 15 6 0.000000483 -0.000001080 -0.000001806 16 6 0.000000277 -0.000001947 -0.000000694 17 6 -0.000000044 0.000001338 0.000000049 18 6 0.000000350 -0.000000578 -0.000001307 19 6 0.000000320 -0.000001970 -0.000000880 20 6 -0.000000017 0.000001397 -0.000000165 21 6 -0.000000699 -0.000003183 0.000003692 22 6 0.000000522 -0.000002503 -0.000001705 23 6 0.000000163 -0.000000266 -0.000000623 24 6 0.000000160 0.000000648 -0.000000872 25 6 -0.000001216 -0.000000685 0.000005312 26 6 0.000000196 -0.000000016 -0.000000928 27 6 -0.000000010 0.000002559 -0.000000400 28 6 0.000000064 0.000001166 -0.000000444 29 6 -0.000000213 0.000003771 -0.000000031 30 6 -0.000000147 0.000003072 -0.000000009 31 6 -0.000000177 0.000004353 0.000000340 32 1 0.000000697 -0.000001939 -0.000002539 33 1 -0.000000358 -0.000001698 0.000001702 34 1 -0.000000047 -0.000003358 0.000000774 35 1 0.000000573 0.000002295 -0.000002710 36 1 0.000000765 0.000001338 -0.000003384 37 1 0.000001094 0.000000740 -0.000004628 38 1 -0.000000521 0.000001447 0.000001935 39 1 -0.000000202 0.000002617 0.000000374 40 1 0.000000428 -0.000003268 -0.000001245 41 1 -0.000000123 0.000002693 0.000000052 42 1 -0.000000595 -0.000004506 0.000003137 43 1 0.000000538 -0.000003447 -0.000001652 44 1 -0.000001565 0.000000363 0.000006365 45 1 0.000000369 -0.000001483 -0.000001264 46 1 -0.000000018 0.000003082 -0.000000405 47 1 0.000000106 0.000000653 -0.000000522 48 1 -0.000000288 0.000005255 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006365 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000016 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 56 DE= 1.32D-11 DEPred=-2.78D-11 R=-4.74D-01 Trust test=-4.74D-01 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00132 0.00222 0.00316 0.00330 0.00636 Eigenvalues --- 0.00740 0.00989 0.01356 0.01425 0.01598 Eigenvalues --- 0.01803 0.01883 0.01936 0.02112 0.02121 Eigenvalues --- 0.02180 0.02186 0.02199 0.02226 0.02235 Eigenvalues --- 0.02238 0.02245 0.02256 0.02277 0.02287 Eigenvalues --- 0.02315 0.02318 0.02321 0.02334 0.02459 Eigenvalues --- 0.02516 0.02545 0.03171 0.03284 0.03986 Eigenvalues --- 0.04752 0.04924 0.05218 0.05592 0.05669 Eigenvalues --- 0.05721 0.05757 0.06007 0.06470 0.06611 Eigenvalues --- 0.07815 0.08260 0.08679 0.09397 0.12475 Eigenvalues --- 0.14576 0.15375 0.15628 0.15975 0.15987 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16024 Eigenvalues --- 0.16027 0.16050 0.16118 0.16668 0.17291 Eigenvalues --- 0.18511 0.19441 0.20799 0.21969 0.22192 Eigenvalues --- 0.22754 0.23029 0.23237 0.23999 0.24067 Eigenvalues --- 0.24408 0.24704 0.24818 0.24996 0.25095 Eigenvalues --- 0.25200 0.25821 0.25937 0.27223 0.27798 Eigenvalues --- 0.28955 0.29360 0.29763 0.31302 0.31978 Eigenvalues --- 0.32861 0.33347 0.34164 0.34863 0.34951 Eigenvalues --- 0.35025 0.35047 0.35341 0.35440 0.35919 Eigenvalues --- 0.35936 0.35979 0.35994 0.36044 0.36079 Eigenvalues --- 0.36145 0.36209 0.36433 0.36547 0.36612 Eigenvalues --- 0.37576 0.41727 0.42341 0.42964 0.43453 Eigenvalues --- 0.43634 0.45226 0.45799 0.46298 0.46656 Eigenvalues --- 0.47198 0.47364 0.48038 0.48175 0.48437 Eigenvalues --- 0.48667 0.49563 0.49850 0.51482 0.52584 Eigenvalues --- 0.53680 0.53778 0.56329 0.57673 0.61762 Eigenvalues --- 0.65290 0.66792 1.29329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.70353408D-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: 0.94447 0.05553 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 -0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 -0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 -0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 -0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 -0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 -0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 -0.00000 0.00000 0.00000 2.03876 R36 2.61188 0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 -0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 -0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 -0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 -0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 -0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 -0.00000 0.00000 1.86543 A3 2.09281 -0.00000 -0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 -0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 -0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 -0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 -0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 -0.00000 -0.00000 0.00000 0.00000 1.89717 A11 1.92979 0.00000 -0.00000 0.00000 0.00000 1.92979 A12 1.92137 0.00000 -0.00000 0.00000 0.00000 1.92137 A13 1.91147 -0.00000 -0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 -0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 -0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88989 0.00000 -0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 -0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 -0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 -0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 -0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 0.00000 1.93011 A32 1.92208 0.00000 -0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 -0.00000 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1.92648 A55 2.14110 0.00000 -0.00000 0.00000 0.00000 2.14110 A56 2.21559 -0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92431 0.00000 -0.00000 0.00000 0.00000 1.92431 A58 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A59 2.25091 -0.00000 -0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 0.00000 -0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 -0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 -0.00000 -0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 0.00000 -0.00000 0.00000 0.00000 2.00433 A67 2.12302 -0.00000 -0.00000 0.00000 0.00000 2.12302 A68 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 0.00000 -0.00000 0.00000 0.00000 2.10847 A70 2.09924 -0.00000 -0.00000 0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10843 0.00000 -0.00000 0.00000 0.00000 2.10843 A73 2.07280 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D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 -0.00000 0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 -0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.174201D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573178 2.602395 2 9 0 -3.555965 -0.942249 1.735049 3 9 0 -6.925343 -0.954854 -1.503795 4 8 0 -0.782270 0.312667 -1.216041 5 7 0 -2.180269 1.986195 0.808030 6 7 0 1.562382 -1.045280 0.237846 7 7 0 -1.971429 2.726863 -0.301250 8 7 0 -3.793159 3.458437 0.801913 9 7 0 8.655565 0.780442 -1.744294 10 6 0 -1.502347 -0.185908 -0.116570 11 6 0 -0.864624 -1.548215 0.272395 12 6 0 -1.373793 0.812792 1.053167 13 6 0 -2.968284 -0.396087 -0.486350 14 6 0 -0.773474 -2.475664 -0.936030 15 6 0 0.490709 -1.367172 0.889015 16 6 0 -3.929218 -0.766692 0.446885 17 6 0 -3.407849 -0.222489 -1.795840 18 6 0 2.654873 -0.936548 1.066534 19 6 0 -5.260995 -0.960851 0.140632 20 6 0 -4.735427 -0.407303 -2.156519 21 6 0 -3.275402 2.425750 1.441453 22 6 0 2.395060 -1.185986 2.386779 23 6 0 -5.638979 -0.773569 -1.176839 24 6 0 3.951074 -0.572954 0.484816 25 6 0 -2.963665 3.596881 -0.256594 26 6 0 5.120257 -0.544718 1.252203 27 6 0 4.025827 -0.245054 -0.872681 28 6 0 6.330431 -0.196295 0.684966 29 6 0 5.231492 0.104068 -1.451113 30 6 0 6.392591 0.130825 -0.673644 31 6 0 7.641056 0.489407 -1.264456 32 1 0 -1.520560 -1.988215 1.024427 33 1 0 -0.330043 1.111106 1.134363 34 1 0 -1.696946 0.379142 1.994457 35 1 0 -0.096417 -2.052524 -1.673585 36 1 0 -1.753607 -2.609453 -1.390726 37 1 0 -0.395711 -3.450318 -0.632497 38 1 0 -1.018347 1.250847 -1.305933 39 1 0 -2.679192 0.058482 -2.541335 40 1 0 -5.972367 -1.243631 0.900853 41 1 0 -5.069649 -0.271765 -3.174079 42 1 0 -3.644156 1.973920 2.347042 43 1 0 3.069484 -1.163979 3.225229 44 1 0 -3.084405 4.355383 -1.011597 45 1 0 5.089836 -0.802579 2.301301 46 1 0 3.122165 -0.267562 -1.463113 47 1 0 7.229058 -0.178251 1.284220 48 1 0 5.281125 0.356952 -2.500304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430259 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523472 4.239944 6.279073 0.000000 5 N 4.942822 3.365663 6.042353 2.975224 0.000000 6 N 2.557727 5.333826 8.665043 3.074931 4.849988 7 N 5.855505 4.485494 6.288276 2.842408 1.350076 8 N 7.009360 4.504780 5.882517 4.799318 2.183792 9 N 9.330046 12.813858 15.679088 9.464175 11.197477 10 C 3.789016 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122478 6.343441 2.384346 3.809184 12 C 3.545655 2.882187 6.362573 2.397776 1.444774 13 C 4.969490 2.361837 4.123801 2.411107 2.823412 14 C 3.953874 4.150696 6.362445 2.802369 4.992895 15 C 1.743993 4.155948 7.803421 2.978858 4.287861 16 C 5.207843 1.352592 3.580129 3.719357 3.281408 17 C 6.196310 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246715 9.919046 4.310991 5.655781 19 C 6.517455 2.334446 2.339708 4.849885 4.315249 20 C 7.349439 4.101414 2.349807 4.126779 4.587616 21 C 5.786431 3.392394 5.781440 4.212256 1.339309 22 C 1.710950 5.991566 10.102470 5.032067 5.786953 23 C 7.459579 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619390 11.063312 5.107034 6.651848 25 C 6.974168 4.992111 6.161874 4.057719 2.083613 26 C 4.695260 8.698736 12.363665 6.455011 7.739541 27 C 4.961882 8.047975 10.992281 4.852499 6.805798 28 C 6.066075 9.969952 13.456658 7.379932 8.786947 29 C 6.276551 9.405627 12.202981 6.021970 7.973728 30 C 6.749781 10.292087 13.387876 7.197631 8.895599 31 C 8.172932 11.679895 14.639780 8.425320 10.148596 32 H 2.789928 2.396226 6.055693 3.295273 4.034598 33 H 3.242045 3.870873 7.397705 2.523175 2.072585 34 H 3.183090 2.295499 6.430665 3.338914 2.055196 35 H 4.383784 4.981964 6.918666 2.504770 5.178041 36 H 4.821768 3.974737 5.431145 3.084281 5.112392 37 H 3.909439 4.677915 7.044331 3.827533 5.900462 38 H 5.133297 4.527333 6.308476 0.971594 2.521833 39 H 6.389701 4.478577 4.486996 2.327945 3.896568 40 H 6.934937 2.574047 2.602669 5.817251 4.982008 41 H 8.297135 5.180765 2.588447 4.749430 5.413325 42 H 5.647114 2.980999 5.845755 4.862685 2.124069 43 H 2.443400 6.794584 11.059113 6.061466 6.582276 44 H 7.928052 5.985929 6.572190 4.656734 3.121146 45 H 4.425356 8.665450 12.604224 6.935207 7.928528 46 H 4.888330 7.435110 10.071069 3.955038 6.193006 47 H 6.764524 10.821444 14.447256 8.406764 9.666800 48 H 7.096621 9.885358 12.317132 6.198069 8.322975 6 7 8 9 10 6 N 0.000000 7 N 5.196875 0.000000 8 N 7.020217 2.251859 0.000000 9 N 7.587845 10.899722 12.985590 0.000000 10 C 3.202607 2.956075 4.401441 10.332787 0.000000 11 C 2.478809 4.453131 5.824369 10.006182 1.553662 12 C 3.569076 2.419770 3.593870 10.412246 1.543442 13 C 4.633880 3.283413 4.146974 11.750766 1.526396 14 C 2.979968 5.376275 6.881315 10.008112 2.538849 15 C 1.294650 4.923411 6.453341 8.843723 2.525640 16 C 5.502633 4.074012 4.242202 12.867465 2.558221 17 C 5.432868 3.604966 4.521725 12.105143 2.540123 18 C 1.375530 6.057565 7.807883 6.845226 4.386989 19 C 6.824591 4.961425 4.703397 14.151173 3.846314 20 C 6.767747 4.572166 4.958239 13.449882 3.829258 21 C 6.074608 2.197277 1.320427 12.458089 3.520216 22 C 2.308910 6.449971 7.897881 7.754129 4.738850 23 C 7.344029 5.144959 5.023185 14.389960 4.310597 24 C 2.447435 6.825155 8.736465 5.378926 5.500115 25 C 6.502248 1.320401 1.351911 12.047908 4.057653 26 C 3.733358 7.962944 9.781462 4.820108 6.772087 27 C 2.818189 6.717582 8.812301 4.821393 5.579955 28 C 4.863639 8.856544 10.763727 3.501652 7.873689 29 C 4.199518 7.751343 9.887985 3.502529 6.870930 30 C 5.054202 8.765553 10.816643 2.586377 7.920902 31 C 6.446895 9.916343 11.992760 1.159385 9.239887 32 H 3.318489 4.918604 5.905949 10.903430 2.133194 33 H 3.005830 2.714002 4.196863 9.441248 2.149738 34 H 3.967099 3.295058 3.911308 11.014254 2.193989 35 H 2.723917 5.314275 7.082703 9.199342 2.808058 36 H 4.011815 5.450749 6.766589 10.952956 2.749577 37 H 3.221154 6.383587 7.831417 10.052911 3.485283 38 H 3.783598 2.023951 4.125052 9.695257 1.926941 39 H 5.189710 3.555160 4.896725 11.385659 2.706321 40 H 7.566463 5.763452 5.183453 15.002336 4.704786 41 H 7.498226 5.181108 5.599316 13.839542 4.699082 42 H 6.377484 3.221550 2.147886 13.017163 3.914279 43 H 3.348119 7.279115 8.621778 7.725362 5.746815 44 H 7.233318 2.096517 2.143750 12.294061 4.891554 45 H 4.093859 8.312142 9.965542 5.620250 7.048635 46 H 2.435370 6.021728 8.175275 5.638785 4.817255 47 H 5.827336 9.777646 11.616685 3.482228 8.843059 48 H 4.826259 7.940520 10.142312 3.483925 7.210574 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873248 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846005 4.482389 17 C 3.535977 3.650484 1.392163 3.571554 4.870061 18 C 3.659461 4.392097 5.858621 4.258252 2.213720 19 C 4.437391 4.369081 2.443070 4.857129 5.814402 20 C 4.710034 4.805341 2.431540 4.633010 6.124469 21 C 4.792801 2.523592 3.431255 5.994658 5.373549 22 C 3.902226 4.469663 6.135493 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160257 6.495629 24 C 4.918049 5.531503 6.989418 5.287766 3.573274 25 C 5.581919 3.463282 3.999576 6.491100 6.155237 26 C 6.147018 6.637404 8.274609 6.576700 4.716042 27 C 5.189021 5.829565 7.006400 5.292724 4.106066 28 C 7.332580 7.778747 9.374327 7.634699 5.959442 29 C 6.546996 7.099543 8.271472 6.555910 5.487784 30 C 7.508751 7.985216 9.377563 7.629884 6.286343 31 C 8.880338 9.313617 10.674626 8.927700 7.694919 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165102 2.622154 34 H 2.715320 1.085590 2.893386 4.194099 3.009559 35 H 2.152047 4.156549 3.521495 1.086941 2.716863 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752822 3.734845 39 H 3.713651 3.897883 2.124422 3.553964 4.883447 40 H 5.155267 5.039738 3.415726 5.649826 6.464268 41 H 5.584777 5.718848 3.413953 5.321950 6.973251 42 H 4.943216 2.859524 3.755242 6.230422 5.512335 43 H 4.933971 5.326179 7.128823 5.814200 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010092 45 H 6.334669 6.778330 8.536365 6.903472 4.844098 46 H 4.532829 5.264263 6.169615 4.508829 3.696783 47 H 8.270929 8.662828 10.352205 8.616736 6.853836 48 H 7.006266 7.557969 8.525012 6.865046 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615366 6.742378 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407100 4.184588 6.827428 4.135672 4.806586 22 C 6.628385 7.217782 1.368491 7.981920 8.490686 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882765 7.712196 1.466539 9.226654 9.080716 25 C 4.524152 4.141759 7.339661 5.119418 4.773086 26 C 9.087948 9.062174 2.503222 10.448883 10.429419 27 C 8.080600 7.490812 2.473507 9.369324 8.856305 28 C 10.278251 10.049338 3.768726 11.629360 11.426801 29 C 9.395703 8.652381 3.749720 10.665833 10.004928 30 C 10.421174 9.870804 4.258878 11.732897 11.239274 31 C 11.763406 11.084560 5.685850 13.059113 12.440949 32 H 2.761757 3.825382 4.306044 3.978369 4.790936 33 H 4.117379 4.453925 3.620389 5.440109 5.704636 34 H 2.948042 4.201844 4.640087 4.234937 5.203985 35 H 4.565098 3.785440 4.040205 5.581756 4.945744 36 H 3.392029 2.932274 5.317089 4.167099 3.785123 37 H 4.566463 4.565657 4.302536 5.519616 5.515045 38 H 3.951709 2.849640 4.889360 4.998422 4.158082 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634294 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347060 4.695052 7.056081 4.011894 5.209909 43 H 7.540482 8.249447 2.209884 8.885544 9.510647 44 H 5.392266 4.655810 8.078520 5.858969 5.169129 45 H 9.207795 9.451652 2.733430 10.575124 10.796490 46 H 7.322515 6.538641 2.658010 8.563295 7.889366 47 H 11.205111 11.073956 4.641720 12.566689 12.451507 48 H 9.735447 8.736722 4.614400 10.947486 10.051547 21 22 23 24 25 21 C 0.000000 22 C 6.789140 0.000000 23 C 4.762100 8.798594 0.000000 24 C 7.882217 2.532677 9.735012 0.000000 25 C 2.086167 7.653704 5.206245 8.108689 0.000000 26 C 8.907670 3.020792 11.032397 1.398810 9.207558 27 C 8.111495 3.764151 9.684023 1.398536 7.999564 28 C 9.985961 4.400318 12.127091 2.417286 10.082408 29 C 9.280323 4.943582 10.909291 2.417777 8.988171 30 C 10.159252 5.203886 12.076001 2.792550 9.986341 31 C 11.412293 6.607490 13.340244 4.219541 11.096499 32 H 4.768277 4.222755 4.825175 5.677405 5.909050 33 H 3.240020 3.777746 6.089208 4.646067 3.879408 34 H 2.643093 4.398643 5.188977 5.923313 4.126216 35 H 6.313822 4.841994 5.709857 4.819753 6.491899 36 H 5.974141 5.788544 4.302596 6.341007 6.424101 37 H 6.864552 4.693786 5.912119 5.331244 7.509908 38 H 3.744706 5.587990 5.046302 5.588218 3.223236 39 H 4.671405 7.182134 3.363702 7.315513 4.221520 40 H 4.585873 8.498538 2.156133 9.954777 5.815714 41 H 5.639064 9.353118 2.136565 9.739182 5.283305 42 H 1.077135 6.816063 4.893440 8.224474 3.142609 43 H 7.505038 1.076257 9.765652 2.938771 8.437285 44 H 3.126886 8.501781 5.732303 8.719273 1.077002 45 H 9.007700 2.723256 11.278554 2.156183 9.526645 46 H 7.524579 4.024158 8.780412 2.138874 7.309373 47 H 10.823549 5.059515 13.114785 3.397059 10.978039 48 H 9.645286 5.881633 11.057953 3.397750 9.138268 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799707 6.115557 8.060042 7.489737 8.366106 33 H 5.697492 4.984075 6.802439 6.215263 7.030196 34 H 6.919445 6.431192 8.153814 7.742795 8.521798 35 H 6.168258 4.571793 7.093147 5.752131 6.919113 36 H 7.648412 6.265828 8.688124 7.493894 8.624608 37 H 6.513103 5.466388 7.587184 6.705909 7.675111 38 H 6.888438 5.279121 7.749996 6.355838 7.521718 39 H 8.694032 6.916200 9.573257 7.985587 9.262330 40 H 11.120173 10.203258 12.349185 11.527121 12.540350 41 H 11.113085 9.382154 12.035770 10.450999 11.738705 42 H 9.184614 8.609244 10.342374 9.833588 10.642266 43 H 2.912384 4.307189 4.245365 5.305694 5.284010 44 H 9.821011 8.469871 10.594114 9.349920 10.381452 45 H 1.080751 3.393687 2.125840 3.862989 3.379158 46 H 3.382621 1.079686 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347411 3.321928 0.000000 34 H 9.890953 2.564459 1.773120 0.000000 35 H 8.154588 3.051489 4.236474 4.682865 0.000000 36 H 9.893360 2.504638 4.716478 4.516013 1.771004 37 H 8.972761 2.479602 4.892106 4.822745 1.768409 38 H 8.692915 4.021730 2.539357 3.480365 3.449259 39 H 10.407865 4.271540 4.487457 4.651993 3.446747 40 H 13.893066 4.515337 6.118426 4.701977 6.465975 41 H 12.875871 5.759312 6.552775 6.205849 5.491413 42 H 11.941637 4.685881 3.632957 2.541507 6.705530 43 H 6.617418 5.156685 4.593965 5.158961 5.900070 44 H 11.403737 6.843408 4.766234 5.174157 7.101237 45 H 4.570839 6.836189 5.865068 6.895726 6.652767 46 H 4.586158 5.541064 4.534903 5.966309 3.686416 47 H 2.666694 8.938639 7.669740 8.971548 8.119365 48 H 2.667234 8.011645 6.727910 8.300413 5.950379 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930612 4.789796 0.000000 39 H 3.049342 4.601047 2.388798 0.000000 40 H 4.991467 6.190293 5.969476 4.938538 0.000000 41 H 4.431847 6.197462 4.713954 2.494737 4.285381 42 H 6.209057 6.989449 4.556526 5.338190 4.226661 43 H 6.830713 5.667184 6.563016 8.233769 9.336174 44 H 7.100965 8.264488 3.740772 4.579045 6.583825 45 H 7.983017 6.760837 7.385025 9.195126 11.159217 46 H 5.409514 4.816151 4.412948 5.909705 9.447304 47 H 9.682682 8.515710 8.761900 10.623762 13.249892 48 H 7.714802 7.085936 6.473710 7.966017 11.864689 41 42 43 44 45 41 H 0.000000 42 H 6.128450 0.000000 43 H 10.391952 7.462612 0.000000 44 H 5.479783 4.155134 9.288940 0.000000 45 H 11.553211 9.164805 2.250794 10.217538 0.000000 46 H 8.368586 8.082364 4.773561 7.752225 4.281213 47 H 13.082177 11.134999 4.694808 11.497483 2.449593 48 H 10.391717 10.284551 6.323473 9.390729 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1215063379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0816837568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3581 769. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1328 227. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 2 cycles NFock= 2 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 0.000000655 -0.000003354 -0.000002067 2 9 0.000000363 -0.000003608 -0.000001039 3 9 0.000000159 -0.000000259 -0.000000818 4 8 -0.000000194 0.000001424 0.000000608 5 7 -0.000000755 -0.000001888 0.000003129 6 7 0.000000325 0.000000172 -0.000001418 7 7 -0.000000895 -0.000000292 0.000004101 8 7 -0.000001137 -0.000002450 0.000005139 9 7 -0.000000366 0.000005315 0.000000716 10 6 -0.000000038 -0.000000359 -0.000000015 11 6 0.000000487 -0.000000676 -0.000001962 12 6 -0.000000276 -0.000001885 0.000001340 13 6 -0.000000000 -0.000000362 -0.000000180 14 6 0.000000746 0.000001035 -0.000003257 15 6 0.000000488 -0.000001061 -0.000001799 16 6 0.000000285 -0.000001934 -0.000000735 17 6 0.000000009 0.000001352 0.000000101 18 6 0.000000309 -0.000000600 -0.000001283 19 6 0.000000370 -0.000001978 -0.000000877 20 6 -0.000000039 0.000001406 -0.000000209 21 6 -0.000000666 -0.000003167 0.000003627 22 6 0.000000493 -0.000002502 -0.000001624 23 6 0.000000169 -0.000000289 -0.000000524 24 6 0.000000172 0.000000658 -0.000000881 25 6 -0.000001368 -0.000000528 0.000005301 26 6 0.000000295 0.000000023 -0.000000892 27 6 0.000000031 0.000002568 -0.000000493 28 6 0.000000084 0.000001228 -0.000000602 29 6 -0.000000040 0.000003756 0.000000039 30 6 -0.000000077 0.000003094 -0.000000055 31 6 -0.000000451 0.000004298 0.000000470 32 1 0.000000705 -0.000001937 -0.000002536 33 1 -0.000000334 -0.000001692 0.000001702 34 1 -0.000000035 -0.000003335 0.000000732 35 1 0.000000562 0.000002289 -0.000002704 36 1 0.000000772 0.000001335 -0.000003380 37 1 0.000001098 0.000000739 -0.000004628 38 1 -0.000000524 0.000001471 0.000001930 39 1 -0.000000192 0.000002635 0.000000354 40 1 0.000000439 -0.000003272 -0.000001263 41 1 -0.000000134 0.000002701 0.000000028 42 1 -0.000000559 -0.000004470 0.000003040 43 1 0.000000539 -0.000003444 -0.000001651 44 1 -0.000001552 0.000000363 0.000006359 45 1 0.000000355 -0.000001468 -0.000001246 46 1 -0.000000039 0.000003064 -0.000000411 47 1 0.000000068 0.000000661 -0.000000519 48 1 -0.000000306 0.000005221 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006359 RMS 0.000001917 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 0.000000042 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 57 Trust test= 0.00D+00 RLast= 5.95D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00130 0.00205 0.00292 0.00356 0.00634 Eigenvalues --- 0.00743 0.00987 0.01370 0.01430 0.01596 Eigenvalues --- 0.01800 0.01883 0.01935 0.02112 0.02121 Eigenvalues --- 0.02180 0.02186 0.02201 0.02227 0.02234 Eigenvalues --- 0.02239 0.02244 0.02256 0.02277 0.02288 Eigenvalues --- 0.02315 0.02318 0.02321 0.02334 0.02459 Eigenvalues --- 0.02519 0.02546 0.03177 0.03283 0.03996 Eigenvalues --- 0.04735 0.04923 0.05214 0.05595 0.05671 Eigenvalues --- 0.05742 0.05759 0.06014 0.06441 0.06611 Eigenvalues --- 0.07827 0.08257 0.08686 0.09376 0.12512 Eigenvalues --- 0.14649 0.15378 0.15628 0.15984 0.15988 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16022 Eigenvalues --- 0.16029 0.16049 0.16119 0.16669 0.17296 Eigenvalues --- 0.18508 0.19487 0.20804 0.21967 0.22201 Eigenvalues --- 0.22791 0.23041 0.23222 0.24029 0.24063 Eigenvalues --- 0.24408 0.24720 0.24823 0.25000 0.25097 Eigenvalues --- 0.25214 0.25856 0.25970 0.27231 0.27868 Eigenvalues --- 0.28958 0.29433 0.29767 0.31272 0.32052 Eigenvalues --- 0.32872 0.33305 0.34189 0.34884 0.34948 Eigenvalues --- 0.35026 0.35053 0.35345 0.35460 0.35925 Eigenvalues --- 0.35938 0.35979 0.35994 0.36050 0.36083 Eigenvalues --- 0.36146 0.36227 0.36427 0.36541 0.36605 Eigenvalues --- 0.37629 0.41719 0.42354 0.42963 0.43423 Eigenvalues --- 0.43554 0.45347 0.45907 0.46292 0.46629 Eigenvalues --- 0.47217 0.47392 0.48075 0.48177 0.48453 Eigenvalues --- 0.48828 0.49546 0.49864 0.51487 0.52701 Eigenvalues --- 0.53700 0.53830 0.56336 0.57665 0.61826 Eigenvalues --- 0.65353 0.66859 1.29373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.30454699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30117387D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 -0.00000 0.00000 0.00000 0.00000 2.11057 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07521 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-2.91608 D47 1.26329 -0.00000 0.00000 -0.00000 -0.00000 1.26329 D48 -3.03770 -0.00000 0.00000 -0.00002 -0.00002 -3.03772 D49 0.10451 -0.00000 0.00000 -0.00002 -0.00002 0.10449 D50 1.18644 -0.00000 0.00000 -0.00001 -0.00001 1.18642 D51 -1.95454 -0.00000 0.00000 -0.00002 -0.00002 -1.95456 D52 -0.93475 0.00000 0.00000 -0.00002 -0.00002 -0.93476 D53 2.20746 0.00000 0.00000 -0.00002 -0.00002 2.20744 D54 1.12727 -0.00000 0.00000 -0.00001 -0.00001 1.12727 D55 -0.97174 -0.00000 0.00000 -0.00001 -0.00001 -0.97175 D56 -3.06664 -0.00000 0.00000 -0.00001 -0.00001 -3.06665 D57 -1.03969 0.00000 0.00000 -0.00000 -0.00000 -1.03969 D58 -3.13870 0.00000 0.00000 -0.00001 -0.00001 -3.13871 D59 1.04958 0.00000 0.00000 -0.00001 -0.00001 1.04958 D60 -3.11192 -0.00000 0.00000 -0.00001 -0.00001 -3.11193 D61 1.07225 -0.00000 0.00000 -0.00001 -0.00001 1.07224 D62 -1.02265 -0.00000 0.00000 -0.00001 -0.00001 -1.02266 D63 1.84811 -0.00000 0.00000 -0.00005 -0.00005 1.84806 D64 -1.28613 -0.00000 0.00000 -0.00005 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-3.14078 D83 3.13576 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D84 -0.00600 0.00000 0.00000 -0.00000 -0.00000 -0.00600 D85 0.00376 0.00000 0.00000 0.00000 0.00000 0.00377 D86 -3.13806 -0.00000 0.00000 -0.00001 -0.00001 -3.13807 D87 -3.14111 0.00000 0.00000 0.00001 0.00001 -3.14110 D88 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D89 -3.05522 -0.00000 0.00000 -0.00009 -0.00009 -3.05531 D90 0.08622 -0.00000 0.00000 -0.00009 -0.00009 0.08613 D91 0.08978 -0.00000 0.00000 -0.00010 -0.00010 0.08968 D92 -3.05196 -0.00000 0.00000 -0.00010 -0.00010 -3.05206 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D95 -0.00295 0.00000 0.00000 -0.00000 -0.00000 -0.00295 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13976 0.00000 0.00000 0.00000 0.00000 3.13977 D98 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D99 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 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3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000610 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-4.817561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742510 -1.573090 2.602398 2 9 0 -3.555974 -0.942334 1.735020 3 9 0 -6.925319 -0.954887 -1.503859 4 8 0 -0.782270 0.312737 -1.215993 5 7 0 -2.180328 1.986194 0.808095 6 7 0 1.562397 -1.045262 0.237837 7 7 0 -1.971462 2.726906 -0.301151 8 7 0 -3.793262 3.458388 0.801957 9 7 0 8.655619 0.780274 -1.744343 10 6 0 -1.502355 -0.185877 -0.116546 11 6 0 -0.864612 -1.548182 0.272392 12 6 0 -1.373838 0.812797 1.053218 13 6 0 -2.968282 -0.396073 -0.486351 14 6 0 -0.773452 -2.475607 -0.936050 15 6 0 0.490720 -1.367130 0.889011 16 6 0 -3.929218 -0.766737 0.446859 17 6 0 -3.407839 -0.222430 -1.795838 18 6 0 2.654887 -0.936511 1.066526 19 6 0 -5.260987 -0.960914 0.140585 20 6 0 -4.735409 -0.407258 -2.156537 21 6 0 -3.275501 2.425697 1.441485 22 6 0 2.395067 -1.185908 2.386777 23 6 0 -5.638962 -0.773585 -1.176882 24 6 0 3.951094 -0.572950 0.484800 25 6 0 -2.963726 3.596893 -0.256510 26 6 0 5.120256 -0.544596 1.252216 27 6 0 4.025877 -0.245208 -0.872732 28 6 0 6.330438 -0.196216 0.684970 29 6 0 5.231551 0.103870 -1.451174 30 6 0 6.392628 0.130743 -0.673678 31 6 0 7.641102 0.489277 -1.264499 32 1 0 -1.520539 -1.988206 1.024418 33 1 0 -0.330095 1.111128 1.134438 34 1 0 -1.696999 0.379121 1.994492 35 1 0 -0.096408 -2.052442 -1.673602 36 1 0 -1.753585 -2.609406 -1.390742 37 1 0 -0.395668 -3.450260 -0.632537 38 1 0 -1.018348 1.250919 -1.305859 39 1 0 -2.679181 0.058588 -2.541315 40 1 0 -5.972361 -1.243741 0.900788 41 1 0 -5.069624 -0.271685 -3.174095 42 1 0 -3.644278 1.973827 2.347044 43 1 0 3.069488 -1.163888 3.225228 44 1 0 -3.084456 4.355416 -1.011492 45 1 0 5.089813 -0.802325 2.301345 46 1 0 3.122233 -0.267804 -1.463187 47 1 0 7.229047 -0.178080 1.284247 48 1 0 5.281207 0.356629 -2.500394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720041 4.673648 0.000000 4 O 4.523430 4.239943 6.279075 0.000000 5 N 4.942774 3.365690 6.042353 2.975224 0.000000 6 N 2.557727 5.333842 8.665045 3.074939 4.850043 7 N 5.855442 4.485532 6.288307 2.842415 1.350076 8 N 7.009322 4.504805 5.882479 4.799303 2.183792 9 N 9.330048 12.813913 15.679103 9.464222 11.197631 10 C 3.788989 2.866684 5.650182 1.405675 2.456115 11 C 2.830616 3.122461 6.343441 2.384344 3.809187 12 C 3.545609 2.882197 6.362569 2.397776 1.444775 13 C 4.969479 2.361837 4.123801 2.411107 2.823413 14 C 3.953896 4.150659 6.362426 2.802376 4.992896 15 C 1.743994 4.155950 7.803423 2.978843 4.287871 16 C 5.207840 1.352592 3.580129 3.719357 3.281423 17 C 6.196302 3.606545 3.604776 2.741575 3.628397 18 C 2.534033 6.246736 9.919050 4.310982 5.655819 19 C 6.517458 2.334446 2.339708 4.849887 4.315261 20 C 7.349437 4.101413 2.349807 4.126781 4.587602 21 C 5.786400 3.392412 5.781399 4.212243 1.339309 22 C 1.710949 5.991578 10.102476 5.032034 5.786943 23 C 7.459581 3.584200 1.339589 4.976855 4.849605 24 C 3.972344 7.619420 11.063318 5.107042 6.651923 25 C 6.974113 4.992146 6.161882 4.057713 2.083613 26 C 4.695259 8.698751 12.363663 6.454990 7.739553 27 C 4.961885 8.048032 10.992300 4.852568 6.805977 28 C 6.066075 9.969977 13.456658 7.379927 8.786991 29 C 6.276554 9.405688 12.203001 6.022042 7.973919 30 C 6.749783 10.292133 13.387887 7.197666 8.895726 31 C 8.172933 11.679946 14.639793 8.425362 10.148739 32 H 2.789935 2.396205 6.055706 3.295272 4.034597 33 H 3.241977 3.870879 7.397703 2.523176 2.072584 34 H 3.183061 2.295508 6.430659 3.338915 2.055196 35 H 4.383805 4.981932 6.918632 2.504773 5.178043 36 H 4.821785 3.974686 5.431120 3.084301 5.112390 37 H 3.909479 4.677879 7.044319 3.827536 5.900463 38 H 5.133238 4.527345 6.308493 0.971594 2.521830 39 H 6.389689 4.478577 4.486996 2.327947 3.896545 40 H 6.934943 2.574046 2.602670 5.817252 4.982026 41 H 8.297134 5.180764 2.588447 4.749433 5.413306 42 H 5.647100 2.981001 5.845686 4.862669 2.124069 43 H 2.443398 6.794598 11.059119 6.061429 6.582258 44 H 7.927992 5.985968 6.572212 4.656730 3.121147 45 H 4.425354 8.665446 12.604216 6.935157 7.928467 46 H 4.888337 7.435184 10.071099 3.955158 6.193253 47 H 6.764521 10.821458 14.447250 8.406742 9.666806 48 H 7.096624 9.885434 12.317160 6.198174 8.323225 6 7 8 9 10 6 N 0.000000 7 N 5.196914 0.000000 8 N 7.020270 2.251859 0.000000 9 N 7.587847 10.899864 12.985784 0.000000 10 C 3.202629 2.956086 4.401428 10.332841 0.000000 11 C 2.478809 4.453139 5.824361 10.006184 1.553662 12 C 3.569132 2.419769 3.593870 10.412368 1.543442 13 C 4.633892 3.283435 4.146951 11.750805 1.526395 14 C 2.979948 5.376287 6.881295 10.008071 2.538848 15 C 1.294650 4.923409 6.453349 8.843725 2.525639 16 C 5.502645 4.074048 4.242200 12.867507 2.558220 17 C 5.432875 3.604975 4.521671 12.105168 2.540123 18 C 1.375531 6.057579 7.807929 6.845227 4.387000 19 C 6.824599 4.961464 4.703388 14.151206 3.846312 20 C 6.767750 4.572182 4.958180 13.449899 3.829258 21 C 6.074667 2.197277 1.320426 12.458272 3.520202 22 C 2.308909 6.449934 7.897883 7.754131 4.738838 23 C 7.344033 5.144988 5.023148 14.389981 4.310596 24 C 2.447436 6.825206 8.736551 5.378927 5.500141 25 C 6.502289 1.320401 1.351912 12.048078 4.057652 26 C 3.733362 7.962923 9.781484 4.820108 6.772087 27 C 2.818188 6.717755 8.812499 4.821393 5.580025 28 C 4.863643 8.856558 10.763788 3.501651 7.873702 29 C 4.199518 7.751533 9.888207 3.502530 6.871002 30 C 5.054204 8.765663 10.816797 2.586376 7.920947 31 C 6.446897 9.916471 11.992937 1.159385 9.239937 32 H 3.318486 4.918612 5.905941 10.903427 2.133195 33 H 3.005901 2.713990 4.196868 9.441393 2.149738 34 H 3.967161 3.295058 3.911311 11.014378 2.193990 35 H 2.723903 5.314284 7.082681 9.199308 2.808055 36 H 4.011802 5.450771 6.766560 10.952922 2.749579 37 H 3.221116 6.383597 7.831401 10.052827 3.485283 38 H 3.783609 2.023956 4.125040 9.695330 1.926943 39 H 5.189716 3.555154 4.896660 11.385679 2.706323 40 H 7.566470 5.763496 5.183460 15.002371 4.704785 41 H 7.498227 5.181115 5.599243 13.839549 4.699083 42 H 6.377549 3.221550 2.147886 13.017354 3.914260 43 H 3.348119 7.279066 8.621776 7.725365 5.746800 44 H 7.233353 2.096518 2.143750 12.294229 4.891555 45 H 4.093867 8.312043 9.965484 5.620248 7.048608 46 H 2.435367 6.021987 8.175540 5.638784 4.817360 47 H 5.827341 9.777617 11.616704 3.482227 8.843057 48 H 4.826257 7.940785 10.142604 3.483927 7.210669 11 12 13 14 15 11 C 0.000000 12 C 2.538350 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526027 3.889890 3.056791 0.000000 15 C 1.499975 2.873260 3.846983 2.481471 0.000000 16 C 3.167476 3.064729 1.389845 3.845976 4.482390 17 C 3.535986 3.650475 1.392163 3.571559 4.870063 18 C 3.659461 4.392138 5.858629 4.258243 2.213721 19 C 4.437384 4.369082 2.443070 4.857099 5.814404 20 C 4.710040 4.805332 2.431539 4.633007 6.124471 21 C 4.792794 2.523593 3.431227 5.994639 5.373564 22 C 3.902226 4.469658 6.135488 4.769068 2.429543 23 C 5.049239 5.067666 2.784220 5.160239 6.495631 24 C 4.918050 5.531572 6.989434 5.287746 3.573275 25 C 5.581918 3.463282 3.999578 6.491096 6.155237 26 C 6.147022 6.637422 8.274607 6.576710 4.716045 27 C 5.189020 5.829715 7.006448 5.292660 4.106066 28 C 7.332583 7.778791 9.374334 7.634697 5.959445 29 C 6.546996 7.099698 8.271523 6.555847 5.487785 30 C 7.508753 7.985322 9.377594 7.629850 6.286345 31 C 8.880340 9.313733 10.674662 8.927662 7.694921 32 H 1.090598 2.804989 2.629310 2.153864 2.109321 33 H 2.846184 1.088576 3.443638 4.165111 2.622163 34 H 2.715326 1.085590 2.893384 4.194101 3.009584 35 H 2.152048 4.156557 3.521475 1.086941 2.716866 36 H 2.163905 4.222395 2.681838 1.088718 3.431826 37 H 2.157940 4.687455 3.995969 1.088480 2.727677 38 H 3.217061 2.425607 2.680750 3.752830 3.734827 39 H 3.713667 3.897873 2.124423 3.553987 4.883450 40 H 5.155256 5.039741 3.415726 5.649789 6.464269 41 H 5.584787 5.718838 3.413953 5.321955 6.973253 42 H 4.943205 2.859524 3.755200 6.230394 5.512356 43 H 4.933970 5.326168 7.128817 5.814210 3.485579 44 H 6.436501 4.442904 4.781832 7.211748 7.010088 45 H 6.334676 6.778290 8.536345 6.903512 4.844104 46 H 4.532828 5.264469 6.169687 4.508728 3.696784 47 H 8.270934 8.662842 10.352201 8.616748 6.853838 48 H 7.006264 7.558165 8.525081 6.864957 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615379 6.742379 0.000000 19 C 1.380261 2.780153 7.969882 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407089 4.184537 6.827483 4.135653 4.806530 22 C 6.628390 7.217774 1.368491 7.981927 8.490682 23 C 2.357924 2.380082 8.593448 1.383357 1.382146 24 C 7.882785 7.712202 1.466539 9.226670 9.080719 25 C 4.524175 4.141737 7.339685 5.119443 4.773069 26 C 9.087955 9.062164 2.503223 10.448888 10.429410 27 C 8.080646 7.490846 2.473507 9.369360 8.856328 28 C 10.278265 10.049335 3.768727 11.629371 11.426796 29 C 9.395753 8.652417 3.749721 10.665872 10.004953 30 C 10.421208 9.870822 4.258880 11.732924 11.239285 31 C 11.763444 11.084581 5.685851 13.059144 12.440962 32 H 2.761755 3.825402 4.306044 3.978372 4.790956 33 H 4.117381 4.453919 3.620435 5.440110 5.704630 34 H 2.948043 4.201837 4.640141 4.234935 5.203977 35 H 4.565065 3.785427 4.040202 5.581719 4.945724 36 H 3.391988 2.932288 5.317082 4.167057 3.785125 37 H 4.566439 4.565668 4.302515 5.519592 5.515051 38 H 3.951723 2.849649 4.889347 4.998439 4.158094 39 H 3.342594 1.079652 6.516058 3.859753 2.143161 40 H 2.146629 3.858969 8.634307 1.078866 3.402497 41 H 3.828434 2.159525 8.837020 3.390982 1.079585 42 H 3.347026 4.694989 7.056151 4.011847 5.209835 43 H 7.540487 8.249437 2.209885 8.885553 9.510642 44 H 5.392297 4.655797 8.078533 5.859005 5.169124 45 H 9.207785 9.451628 2.733432 10.575117 10.796471 46 H 7.322579 6.538696 2.658012 8.563344 7.889405 47 H 11.205115 11.073943 4.641720 12.566692 12.451495 48 H 9.735510 8.736774 4.614400 10.947536 10.051584 21 22 23 24 25 21 C 0.000000 22 C 6.789153 0.000000 23 C 4.762059 8.798596 0.000000 24 C 7.882309 2.532677 9.735021 0.000000 25 C 2.086167 7.653679 5.206251 8.108752 0.000000 26 C 8.907704 3.020789 11.032395 1.398810 9.207548 27 C 8.111686 3.764155 9.684049 1.398536 7.999751 28 C 9.986030 4.400317 12.127093 2.417287 10.082437 29 C 9.280533 4.943585 10.909318 2.417778 8.988381 30 C 10.159402 5.203888 12.076017 2.792552 9.986470 31 C 11.412462 6.607492 13.340263 4.219542 11.096652 32 H 4.768267 4.222757 4.825187 5.677403 5.909051 33 H 3.240028 3.777729 6.089205 4.646152 3.879404 34 H 2.643096 4.398659 5.188971 5.923391 4.126217 35 H 6.313804 4.842004 5.709826 4.819738 6.491890 36 H 5.974110 5.788550 4.302572 6.340992 6.424100 37 H 6.864537 4.693799 5.912108 5.331201 7.509905 38 H 3.744695 5.587942 5.046318 5.588231 3.223231 39 H 4.671348 7.182120 3.363702 7.315515 4.221481 40 H 4.585867 8.498550 2.156134 9.954796 5.815751 41 H 5.639000 9.353112 2.136565 9.739180 5.283275 42 H 1.077135 6.816098 4.893373 8.224580 3.142608 43 H 7.505048 1.076257 9.765655 2.938772 8.437251 44 H 3.126886 8.501745 5.732322 8.719326 1.077002 45 H 9.007661 2.723250 11.278542 2.156184 9.526554 46 H 7.524829 4.024165 8.780451 2.138874 7.309640 47 H 10.823581 5.059511 13.114780 3.397059 10.978022 48 H 9.645553 5.881638 11.057991 3.397750 9.138557 26 27 28 29 30 26 C 0.000000 27 C 2.408880 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404677 1.398818 1.397613 0.000000 31 C 3.709098 3.709825 2.447073 2.447309 1.426991 32 H 6.799710 6.115550 8.060043 7.489730 8.366104 33 H 5.697510 4.984262 6.802490 6.215453 7.030323 34 H 6.919479 6.431335 8.153871 7.742944 8.521907 35 H 6.168273 4.571731 7.093151 5.752070 6.919085 36 H 7.648422 6.265776 8.688124 7.493841 8.624580 37 H 6.513110 5.466271 7.587169 6.705789 7.675040 38 H 6.888403 5.279224 7.749985 6.355949 7.521770 39 H 8.694017 6.916232 9.573248 7.985621 9.262343 40 H 11.120182 10.203293 12.349200 11.527160 12.540379 41 H 11.113072 9.382169 12.035759 10.451015 11.738708 42 H 9.184670 8.609434 10.342463 9.833796 10.642426 43 H 2.912379 4.307196 4.245362 5.305701 5.284014 44 H 9.820987 8.470055 10.594129 9.350130 10.381575 45 H 1.080751 3.393686 2.125838 3.862988 3.379158 46 H 3.382621 1.079685 3.861643 2.141848 3.387869 47 H 2.140645 3.862300 1.080259 3.398825 2.151380 48 H 3.862666 2.141808 3.398980 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762824 0.000000 33 H 8.347549 3.321917 0.000000 34 H 9.891071 2.564453 1.773120 0.000000 35 H 8.154555 3.051489 4.236493 4.682873 0.000000 36 H 9.893327 2.504635 4.716485 4.516005 1.771004 37 H 8.972681 2.479604 4.892112 4.822748 1.768408 38 H 8.692980 4.021731 2.539348 3.480362 3.449261 39 H 10.407882 4.271564 4.487450 4.651985 3.446750 40 H 13.893099 4.515332 6.118428 4.701977 6.465934 41 H 12.875876 5.759336 6.552767 6.205839 5.491398 42 H 11.941815 4.685863 3.632971 2.541511 6.705507 43 H 6.617421 5.156687 4.593938 5.158971 5.900082 44 H 11.403887 6.843413 4.766228 5.174158 7.101230 45 H 4.570838 6.836199 5.865013 6.895708 6.652811 46 H 4.586157 5.541055 4.535160 5.966494 3.686307 47 H 2.666694 8.938642 7.669754 8.971578 8.119384 48 H 2.667235 8.011635 6.728148 8.300594 5.950290 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930635 4.789799 0.000000 39 H 3.049383 4.601073 2.388801 0.000000 40 H 4.991414 6.190259 5.969494 4.938538 0.000000 41 H 4.431862 6.197476 4.713964 2.494736 4.285382 42 H 6.209009 6.989427 4.556513 5.338128 4.226626 43 H 6.830720 5.667201 6.562961 8.233752 9.336189 44 H 7.100971 8.264488 3.740769 4.579011 6.583872 45 H 7.983054 6.760897 7.384942 9.195096 11.159216 46 H 5.409431 4.815977 4.413126 5.909762 9.447352 47 H 9.682695 8.515721 8.761862 10.623743 13.249900 48 H 7.714725 7.085775 6.473875 7.966070 11.864737 41 42 43 44 45 41 H 0.000000 42 H 6.128369 0.000000 43 H 10.391944 7.462649 0.000000 44 H 5.479763 4.155134 9.288894 0.000000 45 H 11.553189 9.164795 2.250778 10.217429 0.000000 46 H 8.368616 8.082601 4.773572 7.752494 4.281213 47 H 13.082159 11.135055 4.694801 11.497449 2.449591 48 H 10.391744 10.284808 6.323482 9.391029 4.943329 46 47 48 46 H 0.000000 47 H 4.941899 0.000000 48 H 2.475254 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897543 0.0621760 0.0603886 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1196874682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0798648741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000006 -0.000003 Rot= 1.000000 0.000000 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1456 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2375 714. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 5 cycles NFock= 5 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 0.000000372 -0.000003328 -0.000002259 2 9 0.000000166 -0.000003600 -0.000000870 3 9 0.000000481 -0.000000215 -0.000000651 4 8 -0.000000312 0.000001632 0.000000651 5 7 -0.000000293 -0.000001871 0.000002670 6 7 0.000000435 0.000000191 -0.000001259 7 7 -0.000001227 -0.000000675 0.000003713 8 7 -0.000000684 -0.000002191 0.000005204 9 7 -0.000000567 0.000005320 0.000000743 10 6 0.000000235 -0.000000298 -0.000000119 11 6 0.000000490 -0.000000545 -0.000001831 12 6 -0.000000143 -0.000001427 0.000001635 13 6 0.000000064 -0.000000163 -0.000000557 14 6 0.000000753 0.000000803 -0.000003396 15 6 0.000000615 -0.000001124 -0.000001663 16 6 -0.000000027 -0.000002025 -0.000000361 17 6 -0.000000084 0.000001304 -0.000000005 18 6 -0.000000017 -0.000000546 -0.000001388 19 6 0.000000584 -0.000001921 -0.000000701 20 6 -0.000000009 0.000001314 -0.000000021 21 6 -0.000001021 -0.000003436 0.000003929 22 6 0.000000807 -0.000002632 -0.000001551 23 6 -0.000000182 -0.000000225 -0.000001189 24 6 0.000000494 0.000000646 -0.000000758 25 6 -0.000001408 -0.000000554 0.000005407 26 6 0.000000144 -0.000000039 -0.000000962 27 6 -0.000000063 0.000002656 -0.000000715 28 6 -0.000000139 0.000001022 -0.000000084 29 6 -0.000000481 0.000003709 0.000000074 30 6 -0.000000151 0.000003118 -0.000000217 31 6 0.000000220 0.000004446 0.000000298 32 1 0.000000700 -0.000002011 -0.000002503 33 1 -0.000000372 -0.000001668 0.000001793 34 1 -0.000000039 -0.000003516 0.000000553 35 1 0.000000572 0.000002338 -0.000002690 36 1 0.000000801 0.000001351 -0.000003346 37 1 0.000001073 0.000000793 -0.000004636 38 1 -0.000000604 0.000001357 0.000001954 39 1 -0.000000166 0.000002625 0.000000450 40 1 0.000000377 -0.000003270 -0.000001238 41 1 -0.000000161 0.000002686 0.000000072 42 1 -0.000000687 -0.000004559 0.000003095 43 1 0.000000619 -0.000003405 -0.000001708 44 1 -0.000001504 0.000000360 0.000006302 45 1 0.000000341 -0.000001497 -0.000001260 46 1 0.000000041 0.000003096 -0.000000331 47 1 0.000000211 0.000000672 -0.000000515 48 1 -0.000000254 0.000005301 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006302 RMS 0.000001924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000553 RMS 0.000000128 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= -7.28D-12 DEPred=-4.82D-11 R= 1.51D-01 Trust test= 1.51D-01 RLast= 2.57D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00142 0.00241 0.00304 0.00332 0.00635 Eigenvalues --- 0.00742 0.00988 0.01351 0.01423 0.01598 Eigenvalues --- 0.01805 0.01883 0.01938 0.02113 0.02121 Eigenvalues --- 0.02180 0.02185 0.02199 0.02227 0.02236 Eigenvalues --- 0.02239 0.02244 0.02256 0.02277 0.02288 Eigenvalues --- 0.02315 0.02318 0.02321 0.02334 0.02467 Eigenvalues --- 0.02516 0.02546 0.03173 0.03280 0.03978 Eigenvalues --- 0.04727 0.04926 0.05201 0.05596 0.05671 Eigenvalues --- 0.05749 0.05775 0.06000 0.06459 0.06607 Eigenvalues --- 0.07813 0.08274 0.08703 0.09398 0.12387 Eigenvalues --- 0.14556 0.15384 0.15628 0.15970 0.15990 Eigenvalues --- 0.16001 0.16001 0.16004 0.16009 0.16023 Eigenvalues --- 0.16036 0.16051 0.16127 0.16659 0.17304 Eigenvalues --- 0.18540 0.19386 0.20849 0.21978 0.22198 Eigenvalues --- 0.22724 0.23008 0.23251 0.24016 0.24088 Eigenvalues --- 0.24395 0.24718 0.24856 0.25007 0.25098 Eigenvalues --- 0.25193 0.25858 0.25971 0.27213 0.27705 Eigenvalues --- 0.28943 0.29307 0.29766 0.31272 0.32076 Eigenvalues --- 0.32866 0.33337 0.34232 0.34881 0.34949 Eigenvalues --- 0.35020 0.35043 0.35349 0.35453 0.35914 Eigenvalues --- 0.35937 0.35978 0.35986 0.36048 0.36085 Eigenvalues --- 0.36136 0.36222 0.36434 0.36541 0.36596 Eigenvalues --- 0.37782 0.41681 0.42399 0.42969 0.43426 Eigenvalues --- 0.43739 0.45208 0.45826 0.46190 0.46505 Eigenvalues --- 0.47200 0.47380 0.47888 0.48173 0.48451 Eigenvalues --- 0.48766 0.49416 0.49737 0.51530 0.52665 Eigenvalues --- 0.53727 0.53760 0.56211 0.57599 0.61830 Eigenvalues --- 0.65239 0.66768 1.29353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.10298509D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46507 0.53493 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 -0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 -0.00000 0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 -0.00000 0.00000 -0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 -0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 -0.00000 0.00000 2.03383 R40 2.64337 -0.00000 -0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 -0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 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0.00000 0.00000 1.98668 A37 2.11773 -0.00000 -0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 -0.00000 0.00000 0.00000 2.17876 A39 2.07521 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 0.00000 2.04802 A41 2.15992 -0.00000 -0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 -0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 -0.00000 0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 -0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 0.00000 -0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 -0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 -0.00000 -0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 -0.00000 0.00000 2.21559 A57 1.92432 -0.00000 -0.00000 -0.00000 -0.00000 1.92432 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 -0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 -0.00000 -0.00000 -0.00000 2.06747 A61 2.08359 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 -0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 -0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 -0.00000 0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 -0.00000 -0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 -0.00000 -0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 0.00000 -0.00000 0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 -0.00000 0.00000 -0.00000 2.09924 A71 2.07546 0.00000 0.00000 -0.00000 0.00000 2.07546 A72 2.10843 -0.00000 -0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 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0.00000 0.00000 0.00000 -3.13593 D81 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D82 -3.14078 0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D84 -0.00600 -0.00000 0.00000 0.00000 0.00000 -0.00600 D85 0.00377 -0.00000 -0.00000 -0.00000 -0.00000 0.00377 D86 -3.13807 0.00000 0.00001 -0.00000 0.00001 -3.13807 D87 -3.14110 -0.00000 -0.00001 -0.00000 -0.00001 -3.14111 D88 0.00025 -0.00000 0.00000 -0.00000 0.00000 0.00025 D89 -3.05531 0.00000 0.00005 -0.00001 0.00004 -3.05528 D90 0.08613 0.00000 0.00005 -0.00001 0.00004 0.08617 D91 0.08968 0.00000 0.00005 -0.00001 0.00004 0.08972 D92 -3.05206 0.00000 0.00005 -0.00001 0.00004 -3.05202 D93 -3.14150 -0.00000 -0.00000 0.00000 -0.00000 -3.14150 D94 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D95 -0.00295 -0.00000 0.00000 0.00000 0.00000 -0.00295 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13977 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D98 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D99 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D100 3.14055 0.00000 -0.00000 0.00000 -0.00000 3.14055 D101 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13887 D102 0.00938 0.00000 0.00001 -0.00000 0.00001 0.00939 D103 0.00286 0.00000 0.00000 -0.00000 0.00000 0.00287 D104 -3.13206 -0.00000 0.00001 -0.00000 0.00000 -3.13206 D105 3.13977 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 0.00000 -3.14011 D111 3.13307 0.00000 -0.00000 0.00000 -0.00000 3.13307 D112 -0.00509 0.00000 -0.00000 0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 -0.00000 0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 0.00000 -0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 -0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-6.521523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573146 2.602391 2 9 0 -3.555970 -0.942279 1.735037 3 9 0 -6.925336 -0.954865 -1.503819 4 8 0 -0.782273 0.312697 -1.216026 5 7 0 -2.180294 1.986192 0.808058 6 7 0 1.562388 -1.045273 0.237839 7 7 0 -1.971454 2.726875 -0.301212 8 7 0 -3.793195 3.458422 0.801950 9 7 0 8.655591 0.780371 -1.744308 10 6 0 -1.502350 -0.185895 -0.116564 11 6 0 -0.864619 -1.548202 0.272388 12 6 0 -1.373810 0.812792 1.053185 13 6 0 -2.968284 -0.396081 -0.486352 14 6 0 -0.773465 -2.475639 -0.936045 15 6 0 0.490714 -1.367156 0.889008 16 6 0 -3.929219 -0.766707 0.446874 17 6 0 -3.407847 -0.222467 -1.795840 18 6 0 2.654878 -0.936534 1.066528 19 6 0 -5.260993 -0.960872 0.140614 20 6 0 -4.735422 -0.407286 -2.156527 21 6 0 -3.275433 2.425731 1.441480 22 6 0 2.395062 -1.185957 2.386775 23 6 0 -5.638974 -0.773574 -1.176856 24 6 0 3.951083 -0.572952 0.484809 25 6 0 -2.963697 3.596885 -0.256551 26 6 0 5.120253 -0.544652 1.252213 27 6 0 4.025853 -0.245134 -0.872707 28 6 0 6.330431 -0.196246 0.684975 29 6 0 5.231523 0.103970 -1.451140 30 6 0 6.392609 0.130791 -0.673655 31 6 0 7.641079 0.489353 -1.264468 32 1 0 -1.520552 -1.988213 1.024416 33 1 0 -0.330063 1.111114 1.134390 34 1 0 -1.696964 0.379129 1.994468 35 1 0 -0.096413 -2.052487 -1.673598 36 1 0 -1.753597 -2.609431 -1.390740 37 1 0 -0.395693 -3.450293 -0.632522 38 1 0 -1.018354 1.250877 -1.305908 39 1 0 -2.679189 0.058521 -2.541329 40 1 0 -5.972366 -1.243669 0.900828 41 1 0 -5.069641 -0.271735 -3.174086 42 1 0 -3.644189 1.973887 2.347061 43 1 0 3.069485 -1.163947 3.225226 44 1 0 -3.084438 4.355395 -1.011546 45 1 0 5.089819 -0.802444 2.301327 46 1 0 3.122201 -0.267690 -1.463152 47 1 0 7.229047 -0.178152 1.284242 48 1 0 5.281169 0.356790 -2.500347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523456 4.239945 6.279073 0.000000 5 N 4.942800 3.365668 6.042351 2.975225 0.000000 6 N 2.557727 5.333835 8.665045 3.074937 4.850011 7 N 5.855482 4.485498 6.288276 2.842409 1.350076 8 N 7.009339 4.504786 5.882514 4.799319 2.183792 9 N 9.330047 12.813883 15.679100 9.464200 11.197544 10 C 3.789005 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122476 6.343442 2.384345 3.809184 12 C 3.545635 2.882190 6.362572 2.397776 1.444774 13 C 4.969484 2.361838 4.123801 2.411107 2.823411 14 C 3.953883 4.150688 6.362440 2.802372 4.992895 15 C 1.743993 4.155951 7.803422 2.978854 4.287864 16 C 5.207840 1.352592 3.580129 3.719357 3.281409 17 C 6.196305 3.606545 3.604776 2.741573 3.628408 18 C 2.534033 6.246725 9.919048 4.310990 5.655796 19 C 6.517455 2.334446 2.339708 4.849885 4.315250 20 C 7.349436 4.101414 2.349807 4.126779 4.587611 21 C 5.786412 3.392399 5.781436 4.212256 1.339309 22 C 1.710950 5.991570 10.102472 5.032056 5.786948 23 C 7.459578 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619404 11.063317 5.107041 6.651879 25 C 6.974145 4.992116 6.161874 4.057720 2.083613 26 C 4.695259 8.698739 12.363664 6.455003 7.739537 27 C 4.961884 8.048004 10.992295 4.852537 6.805883 28 C 6.066075 9.969961 13.456659 7.379931 8.786958 29 C 6.276553 9.405657 12.202996 6.022008 7.973818 30 C 6.749782 10.292108 13.387885 7.197651 8.895654 31 C 8.172932 11.679918 14.639791 8.425343 10.148658 32 H 2.789930 2.396223 6.055698 3.295273 4.034596 33 H 3.242018 3.870875 7.397705 2.523176 2.072585 34 H 3.183073 2.295501 6.430663 3.338914 2.055196 35 H 4.383793 4.981957 6.918655 2.504771 5.178041 36 H 4.821775 3.974724 5.431138 3.084288 5.112391 37 H 3.909455 4.677908 7.044328 3.827534 5.900462 38 H 5.133277 4.527336 6.308478 0.971594 2.521833 39 H 6.389694 4.478577 4.486996 2.327945 3.896563 40 H 6.934938 2.574046 2.602669 5.817251 4.982010 41 H 8.297132 5.180765 2.588447 4.749431 5.413320 42 H 5.647098 2.981004 5.845750 4.862685 2.124069 43 H 2.443399 6.794589 11.059114 6.061454 6.582268 44 H 7.928028 5.985935 6.572190 4.656735 3.121146 45 H 4.425354 8.665443 12.604218 6.935184 7.928486 46 H 4.888334 7.435150 10.071090 3.955103 6.193128 47 H 6.764522 10.821446 14.447253 8.406754 9.666791 48 H 7.096623 9.885397 12.317153 6.198125 8.323096 6 7 8 9 10 6 N 0.000000 7 N 5.196895 0.000000 8 N 7.020239 2.251859 0.000000 9 N 7.587846 10.899793 12.985672 0.000000 10 C 3.202617 2.956075 4.401441 10.332812 0.000000 11 C 2.478809 4.453132 5.824369 10.006184 1.553662 12 C 3.569097 2.419769 3.593870 10.412296 1.543442 13 C 4.633886 3.283413 4.146973 11.750786 1.526396 14 C 2.979960 5.376276 6.881314 10.008096 2.538849 15 C 1.294650 4.923412 6.453344 8.843724 2.525640 16 C 5.502640 4.074014 4.242204 12.867485 2.558221 17 C 5.432872 3.604963 4.521720 12.105159 2.540123 18 C 1.375531 6.057576 7.807899 6.845226 4.386994 19 C 6.824596 4.961427 4.703398 14.151190 3.846313 20 C 6.767749 4.572163 4.958233 13.449896 3.829258 21 C 6.074631 2.197277 1.320427 12.458162 3.520215 22 C 2.308910 6.449961 7.897877 7.754130 4.738845 23 C 7.344032 5.144959 5.023182 14.389974 4.310597 24 C 2.447436 6.825184 8.736498 5.378926 5.500127 25 C 6.502269 1.320401 1.351911 12.047988 4.057654 26 C 3.733360 7.962934 9.781457 4.820108 6.772085 27 C 2.818189 6.717673 8.812395 4.821393 5.579990 28 C 4.863642 8.856551 10.763740 3.501652 7.873693 29 C 4.199519 7.751441 9.888089 3.502529 6.870965 30 C 5.054204 8.765610 10.816707 2.586376 7.920923 31 C 6.446897 9.916408 11.992834 1.159385 9.239910 32 H 3.318487 4.918603 5.905949 10.903430 2.133194 33 H 3.005858 2.714001 4.196862 9.441307 2.149738 34 H 3.967121 3.295058 3.911308 11.014302 2.193988 35 H 2.723912 5.314276 7.082701 9.199330 2.808057 36 H 4.011810 5.450752 6.766586 10.952944 2.749578 37 H 3.221138 6.383588 7.831416 10.052877 3.485283 38 H 3.783608 2.023952 4.125053 9.695298 1.926942 39 H 5.189713 3.555155 4.896718 11.385674 2.706321 40 H 7.566468 5.763456 5.183457 15.002354 4.704786 41 H 7.498227 5.181104 5.599308 13.839552 4.699082 42 H 6.377507 3.221550 2.147886 13.017234 3.914279 43 H 3.348119 7.279102 8.621771 7.725363 5.746809 44 H 7.233338 2.096517 2.143750 12.294146 4.891555 45 H 4.093863 8.312092 9.965493 5.620250 7.048619 46 H 2.435369 6.021864 8.175408 5.638784 4.817309 47 H 5.827339 9.777631 11.616673 3.482228 8.843055 48 H 4.826258 7.940657 10.142454 3.483926 7.210622 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889889 3.056799 0.000000 15 C 1.499975 2.873252 3.846982 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.845998 4.482390 17 C 3.535979 3.650481 1.392163 3.571554 4.870061 18 C 3.659461 4.392112 5.858625 4.258249 2.213720 19 C 4.437390 4.369081 2.443070 4.857121 5.814404 20 C 4.710035 4.805339 2.431540 4.633008 6.124470 21 C 4.792802 2.523592 3.431253 5.994657 5.373554 22 C 3.902226 4.469660 6.135491 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160252 6.495630 24 C 4.918050 5.531530 6.989426 5.287759 3.573275 25 C 5.581920 3.463282 3.999576 6.491100 6.155239 26 C 6.147020 6.637403 8.274607 6.576708 4.716043 27 C 5.189021 5.829633 7.006426 5.292694 4.106067 28 C 7.332582 7.778758 9.374330 7.634702 5.959443 29 C 6.546997 7.099613 8.271500 6.555882 5.487785 30 C 7.508753 7.985259 9.377580 7.629871 6.286345 31 C 8.880340 9.313665 10.674645 8.927686 7.694921 32 H 1.090598 2.804994 2.629303 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165106 2.622158 34 H 2.715320 1.085590 2.893385 4.194099 3.009566 35 H 2.152047 4.156551 3.521489 1.086941 2.716864 36 H 2.163905 4.222396 2.681847 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425611 2.680740 3.752824 3.734841 39 H 3.713654 3.897880 2.124422 3.553968 4.883447 40 H 5.155265 5.039739 3.415726 5.649817 6.464270 41 H 5.584780 5.718845 3.413953 5.321950 6.973251 42 H 4.943217 2.859524 3.755240 6.230420 5.512341 43 H 4.933971 5.326173 7.128820 5.814204 3.485580 44 H 6.436501 4.442904 4.781824 7.211749 7.010093 45 H 6.334673 6.778300 8.536353 6.903496 4.844101 46 H 4.532830 5.264363 6.169655 4.508780 3.696784 47 H 8.270932 8.662823 10.352201 8.616747 6.853837 48 H 7.006266 7.558060 8.525050 6.865004 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615372 6.742379 0.000000 19 C 1.380260 2.780153 7.969876 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407101 4.184583 6.827445 4.135672 4.806580 22 C 6.628387 7.217779 1.368491 7.981922 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882775 7.712201 1.466539 9.226662 9.080719 25 C 4.524155 4.141755 7.339674 5.119421 4.773082 26 C 9.087949 9.062170 2.503222 10.448883 10.429415 27 C 8.080625 7.490833 2.473507 9.369344 8.856321 28 C 10.278256 10.049338 3.768726 11.629364 11.426801 29 C 9.395729 8.652404 3.749720 10.665855 10.004946 30 C 10.421191 9.870816 4.258879 11.732911 11.239284 31 C 11.763425 11.084575 5.685850 13.059130 12.440960 32 H 2.761758 3.825388 4.306044 3.978372 4.790941 33 H 4.117379 4.453924 3.620406 5.440109 5.704635 34 H 2.948042 4.201842 4.640105 4.234936 5.203983 35 H 4.565089 3.785434 4.040204 5.581745 4.945737 36 H 3.392019 2.932277 5.317086 4.167088 3.785123 37 H 4.566458 4.565659 4.302527 5.519611 5.515046 38 H 3.951711 2.849640 4.889362 4.998424 4.158082 39 H 3.342594 1.079652 6.516061 3.859752 2.143161 40 H 2.146629 3.858968 8.634300 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347060 4.695047 7.056101 4.011893 5.209903 43 H 7.540483 8.249443 2.209884 8.885546 9.510645 44 H 5.392270 4.655806 8.078530 5.858973 5.169126 45 H 9.207786 9.451639 2.733431 10.575117 10.796479 46 H 7.322550 6.538674 2.658012 8.563324 7.889391 47 H 11.205110 11.073951 4.641720 12.566688 12.451503 48 H 9.735482 8.736754 4.614400 10.947516 10.051573 21 22 23 24 25 21 C 0.000000 22 C 6.789138 0.000000 23 C 4.762097 8.798594 0.000000 24 C 7.882250 2.532677 9.735018 0.000000 25 C 2.086167 7.653695 5.206245 8.108720 0.000000 26 C 8.907668 3.020790 11.032396 1.398810 9.207548 27 C 8.111582 3.764153 9.684040 1.398536 7.999660 28 C 9.985975 4.400316 12.127093 2.417286 10.082417 29 C 9.280417 4.943583 10.909309 2.417778 8.988277 30 C 10.159311 5.203887 12.076012 2.792551 9.986403 31 C 11.412360 6.607491 13.340257 4.219541 11.096572 32 H 4.768276 4.222755 4.825179 5.677405 5.909050 33 H 3.240020 3.777739 6.089207 4.646100 3.879407 34 H 2.643093 4.398645 5.188976 5.923341 4.126215 35 H 6.313820 4.841999 5.709847 4.819748 6.491899 36 H 5.974138 5.788546 4.302589 6.341002 6.424103 37 H 6.864551 4.693792 5.912117 5.331226 7.509908 38 H 3.744707 5.587976 5.046304 5.588231 3.223238 39 H 4.671398 7.182128 3.363702 7.315516 4.221513 40 H 4.585875 8.498542 2.156133 9.954787 5.815719 41 H 5.639057 9.353116 2.136565 9.739184 5.283298 42 H 1.077135 6.816065 4.893435 8.224508 3.142609 43 H 7.505033 1.076257 9.765653 2.938771 8.437272 44 H 3.126886 8.501770 5.732304 8.719303 1.077002 45 H 9.007658 2.723251 11.278546 2.156183 9.526592 46 H 7.524702 4.024162 8.780437 2.138874 7.309513 47 H 10.823541 5.059512 13.114782 3.397059 10.978022 48 H 9.645412 5.881636 11.057978 3.397750 9.138416 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697490 4.984160 6.802452 6.215348 7.030248 34 H 6.919448 6.431254 8.153828 7.742859 8.521839 35 H 6.168269 4.571765 7.093153 5.752104 6.919104 36 H 7.648420 6.265804 8.688128 7.493871 8.624598 37 H 6.513112 5.466333 7.587184 6.705854 7.675082 38 H 6.888426 5.279180 7.749996 6.355899 7.521749 39 H 8.694026 6.916220 9.573255 7.985609 9.262341 40 H 11.120175 10.203278 12.349191 11.527143 12.540364 41 H 11.113080 9.382168 12.035768 10.451014 11.738712 42 H 9.184616 8.609326 10.342391 9.833676 10.642323 43 H 2.912380 4.307193 4.245361 5.305697 5.284011 44 H 9.820999 8.469969 10.594121 9.350030 10.381516 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141808 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347467 3.321925 0.000000 34 H 9.890999 2.564455 1.773120 0.000000 35 H 8.154576 3.051489 4.236480 4.682866 0.000000 36 H 9.893348 2.504636 4.716481 4.516009 1.771004 37 H 8.972728 2.479603 4.892108 4.822744 1.768408 38 H 8.692952 4.021730 2.539357 3.480365 3.449259 39 H 10.407878 4.271546 4.487455 4.651990 3.446745 40 H 13.893083 4.515337 6.118426 4.701977 6.465963 41 H 12.875880 5.759319 6.552773 6.205847 5.491406 42 H 11.941702 4.685879 3.632957 2.541507 6.705528 43 H 6.617418 5.156686 4.593955 5.158961 5.900075 44 H 11.403814 6.843409 4.766233 5.174156 7.101237 45 H 4.570838 6.836194 5.865029 6.895701 6.652792 46 H 4.586158 5.541060 4.535025 5.966395 3.686362 47 H 2.666694 8.938641 7.669734 8.971547 8.119380 48 H 2.667234 8.011641 6.728019 8.300494 5.950338 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930618 4.789797 0.000000 39 H 3.049352 4.601052 2.388797 0.000000 40 H 4.991453 6.190286 5.969479 4.938538 0.000000 41 H 4.431850 6.197465 4.713954 2.494737 4.285381 42 H 6.209050 6.989448 4.556526 5.338184 4.226662 43 H 6.830716 5.667191 6.563000 8.233762 9.336179 44 H 7.100967 8.264489 3.740773 4.579038 6.583830 45 H 7.983038 6.760874 7.384988 9.195111 11.159212 46 H 5.409474 4.816065 4.413046 5.909739 9.447333 47 H 9.682693 8.515724 8.761885 10.623755 13.249892 48 H 7.714767 7.085860 6.473799 7.966050 11.864717 41 42 43 44 45 41 H 0.000000 42 H 6.128443 0.000000 43 H 10.391949 7.462612 0.000000 44 H 5.479777 4.155134 9.288925 0.000000 45 H 11.553200 9.164769 2.250783 10.217481 0.000000 46 H 8.368608 8.082477 4.773567 7.752370 4.281213 47 H 13.082171 11.134995 4.694803 11.497464 2.449592 48 H 10.391739 10.284667 6.323478 9.390887 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897531 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1204789024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0806563260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000004 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 986. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1456 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 986. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1268 574. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000639 -0.000003350 -0.000002094 2 9 0.000000406 -0.000003625 -0.000000885 3 9 0.000000241 -0.000000246 -0.000000769 4 8 -0.000000220 0.000001414 0.000000611 5 7 -0.000000542 -0.000001834 0.000002907 6 7 0.000000350 0.000000195 -0.000001419 7 7 -0.000001025 -0.000000134 0.000004069 8 7 -0.000001206 -0.000002318 0.000005112 9 7 -0.000000422 0.000005323 0.000000743 10 6 0.000000084 -0.000000358 0.000000007 11 6 0.000000537 -0.000000682 -0.000002000 12 6 -0.000000241 -0.000001968 0.000001381 13 6 0.000000172 -0.000000291 -0.000000329 14 6 0.000000763 0.000001064 -0.000003249 15 6 0.000000437 -0.000001077 -0.000001758 16 6 0.000000209 -0.000001959 -0.000000660 17 6 -0.000000134 0.000001341 -0.000000047 18 6 0.000000375 -0.000000577 -0.000001352 19 6 0.000000199 -0.000001989 -0.000000942 20 6 -0.000000005 0.000001386 -0.000000102 21 6 -0.000000868 -0.000003140 0.000003776 22 6 0.000000507 -0.000002506 -0.000001630 23 6 0.000000174 -0.000000262 -0.000000675 24 6 0.000000200 0.000000667 -0.000000899 25 6 -0.000001153 -0.000000770 0.000005256 26 6 0.000000110 -0.000000027 -0.000000921 27 6 -0.000000037 0.000002528 -0.000000307 28 6 0.000000070 0.000001164 -0.000000383 29 6 -0.000000256 0.000003763 -0.000000086 30 6 -0.000000170 0.000003075 -0.000000006 31 6 -0.000000067 0.000004384 0.000000296 32 1 0.000000675 -0.000001946 -0.000002511 33 1 -0.000000349 -0.000001699 0.000001692 34 1 -0.000000043 -0.000003337 0.000000772 35 1 0.000000549 0.000002279 -0.000002689 36 1 0.000000756 0.000001333 -0.000003391 37 1 0.000001092 0.000000739 -0.000004622 38 1 -0.000000541 0.000001468 0.000001942 39 1 -0.000000201 0.000002625 0.000000389 40 1 0.000000442 -0.000003273 -0.000001242 41 1 -0.000000111 0.000002694 0.000000073 42 1 -0.000000583 -0.000004517 0.000003122 43 1 0.000000536 -0.000003445 -0.000001655 44 1 -0.000001571 0.000000369 0.000006364 45 1 0.000000376 -0.000001469 -0.000001271 46 1 -0.000000012 0.000003076 -0.000000418 47 1 0.000000130 0.000000667 -0.000000514 48 1 -0.000000273 0.000005246 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006364 RMS 0.000001916 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 0.000000030 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 59 DE= -1.68D-11 DEPred=-6.52D-11 R= 2.58D-01 Trust test= 2.58D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00113 0.00206 0.00302 0.00354 0.00640 Eigenvalues --- 0.00744 0.00988 0.01383 0.01426 0.01597 Eigenvalues --- 0.01802 0.01884 0.01936 0.02112 0.02121 Eigenvalues --- 0.02180 0.02185 0.02199 0.02227 0.02235 Eigenvalues --- 0.02239 0.02245 0.02256 0.02277 0.02288 Eigenvalues --- 0.02315 0.02318 0.02321 0.02334 0.02462 Eigenvalues --- 0.02523 0.02549 0.03179 0.03279 0.04000 Eigenvalues --- 0.04725 0.04919 0.05232 0.05596 0.05670 Eigenvalues --- 0.05752 0.05800 0.06009 0.06454 0.06610 Eigenvalues --- 0.07813 0.08269 0.08668 0.09410 0.12503 Eigenvalues --- 0.14720 0.15391 0.15629 0.15976 0.15988 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16018 Eigenvalues --- 0.16028 0.16052 0.16123 0.16660 0.17307 Eigenvalues --- 0.18553 0.19481 0.20983 0.21974 0.22212 Eigenvalues --- 0.22826 0.23054 0.23257 0.24034 0.24064 Eigenvalues --- 0.24426 0.24740 0.24847 0.25012 0.25118 Eigenvalues --- 0.25235 0.25870 0.26072 0.27257 0.27797 Eigenvalues --- 0.28993 0.29387 0.29772 0.31309 0.32111 Eigenvalues --- 0.32886 0.33374 0.34288 0.34880 0.34949 Eigenvalues --- 0.35024 0.35056 0.35345 0.35469 0.35927 Eigenvalues --- 0.35940 0.35979 0.35991 0.36050 0.36102 Eigenvalues --- 0.36146 0.36227 0.36439 0.36551 0.36600 Eigenvalues --- 0.37681 0.41660 0.42364 0.42968 0.43450 Eigenvalues --- 0.43851 0.45358 0.45951 0.46311 0.46731 Eigenvalues --- 0.47212 0.47381 0.47966 0.48175 0.48465 Eigenvalues --- 0.48918 0.49559 0.49785 0.51545 0.52576 Eigenvalues --- 0.53727 0.53864 0.56310 0.57631 0.61985 Eigenvalues --- 0.65334 0.66653 1.29334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.09296309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79142 0.20858 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 0.00000 3.29567 R2 3.23323 0.00000 -0.00000 0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 -0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 0.00000 2.59938 R12 2.49520 -0.00000 -0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 -0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 0.00000 0.00000 -0.00000 0.00000 2.91668 R18 2.88447 0.00000 -0.00000 0.00000 0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 -0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 0.00000 2.05147 R24 2.62643 0.00000 -0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 -0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 -0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 -0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 -0.00000 -0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 -0.00000 0.00000 -0.00000 2.61417 R35 2.03876 0.00000 -0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 -0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 -0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 -0.00000 0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 -0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 -0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 -0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 -0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 -0.00000 0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 0.00000 1.86543 A3 2.09281 0.00000 -0.00000 0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 -0.00000 0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 -0.00000 0.00000 -0.00000 1.79131 A9 1.87188 0.00000 -0.00000 0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 0.00000 1.92979 A12 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 -0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 -0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 -0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 -0.00000 0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 -0.00000 0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 -0.00000 0.00000 -0.00000 1.90213 A23 1.88114 0.00000 -0.00000 0.00000 0.00000 1.88114 A24 1.88990 0.00000 -0.00000 0.00000 0.00000 1.88990 A25 1.95397 0.00000 0.00000 -0.00000 0.00000 1.95397 A26 1.90732 -0.00000 -0.00000 0.00000 -0.00000 1.90732 A27 2.13893 0.00000 -0.00000 0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 -0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 0.00000 1.91553 A31 1.93011 0.00000 0.00000 -0.00000 0.00000 1.93011 A32 1.92208 -0.00000 -0.00000 0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 -0.00000 0.00000 -0.00000 1.90204 A34 1.89824 0.00000 -0.00000 0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 -0.00000 0.00000 0.00000 1.89533 A36 1.98668 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.347776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573140 2.602391 2 9 0 -3.555970 -0.942288 1.735035 3 9 0 -6.925334 -0.954865 -1.503824 4 8 0 -0.782273 0.312703 -1.216021 5 7 0 -2.180298 1.986192 0.808064 6 7 0 1.562390 -1.045272 0.237837 7 7 0 -1.971454 2.726879 -0.301203 8 7 0 -3.793204 3.458416 0.801953 9 7 0 8.655596 0.780359 -1.744312 10 6 0 -1.502351 -0.185893 -0.116562 11 6 0 -0.864618 -1.548200 0.272387 12 6 0 -1.373813 0.812792 1.053190 13 6 0 -2.968284 -0.396079 -0.486352 14 6 0 -0.773463 -2.475634 -0.936048 15 6 0 0.490715 -1.367154 0.889007 16 6 0 -3.929219 -0.766711 0.446872 17 6 0 -3.407846 -0.222460 -1.795839 18 6 0 2.654879 -0.936531 1.066527 19 6 0 -5.260993 -0.960877 0.140610 20 6 0 -4.735421 -0.407280 -2.156528 21 6 0 -3.275442 2.425725 1.441482 22 6 0 2.395062 -1.185952 2.386774 23 6 0 -5.638973 -0.773573 -1.176859 24 6 0 3.951085 -0.572952 0.484807 25 6 0 -2.963700 3.596885 -0.256544 26 6 0 5.120251 -0.544636 1.252215 27 6 0 4.025858 -0.245153 -0.872713 28 6 0 6.330431 -0.196233 0.684977 29 6 0 5.231529 0.103948 -1.451147 30 6 0 6.392612 0.130784 -0.673658 31 6 0 7.641083 0.489343 -1.264472 32 1 0 -1.520550 -1.988213 1.024415 33 1 0 -0.330067 1.111115 1.134397 34 1 0 -1.696968 0.379126 1.994472 35 1 0 -0.096412 -2.052480 -1.673601 36 1 0 -1.753596 -2.609426 -1.390743 37 1 0 -0.395690 -3.450288 -0.632528 38 1 0 -1.018354 1.250883 -1.305900 39 1 0 -2.679189 0.058533 -2.541326 40 1 0 -5.972366 -1.243679 0.900822 41 1 0 -5.069640 -0.271725 -3.174086 42 1 0 -3.644201 1.973877 2.347060 43 1 0 3.069485 -1.163941 3.225225 44 1 0 -3.084440 4.355398 -1.011536 45 1 0 5.089814 -0.802412 2.301333 46 1 0 3.122209 -0.267721 -1.463161 47 1 0 7.229044 -0.178126 1.284248 48 1 0 5.281179 0.356753 -2.500357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720036 4.673647 0.000000 4 O 4.523452 4.239945 6.279073 0.000000 5 N 4.942796 3.365671 6.042351 2.975224 0.000000 6 N 2.557727 5.333837 8.665045 3.074938 4.850015 7 N 5.855475 4.485503 6.288279 2.842409 1.350076 8 N 7.009336 4.504788 5.882507 4.799316 2.183792 9 N 9.330047 12.813888 15.679102 9.464204 11.197556 10 C 3.789002 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122474 6.343442 2.384345 3.809185 12 C 3.545630 2.882191 6.362571 2.397776 1.444774 13 C 4.969483 2.361838 4.123801 2.411107 2.823411 14 C 3.953885 4.150685 6.362438 2.802372 4.992895 15 C 1.743993 4.155952 7.803422 2.978852 4.287865 16 C 5.207840 1.352592 3.580129 3.719358 3.281411 17 C 6.196304 3.606545 3.604776 2.741573 3.628406 18 C 2.534033 6.246726 9.919049 4.310989 5.655798 19 C 6.517455 2.334446 2.339708 4.849885 4.315251 20 C 7.349436 4.101414 2.349807 4.126779 4.587609 21 C 5.786409 3.392400 5.781429 4.212253 1.339309 22 C 1.710950 5.991571 10.102472 5.032053 5.786946 23 C 7.459578 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619406 11.063317 5.107042 6.651884 25 C 6.974140 4.992120 6.161873 4.057718 2.083613 26 C 4.695259 8.698739 12.363663 6.454999 7.739534 27 C 4.961885 8.048010 10.992298 4.852544 6.805901 28 C 6.066074 9.969962 13.456659 7.379929 8.786958 29 C 6.276553 9.405664 12.202999 6.022016 7.973836 30 C 6.749782 10.292112 13.387886 7.197654 8.895663 31 C 8.172933 11.679923 14.639793 8.425347 10.148669 32 H 2.789931 2.396222 6.055699 3.295273 4.034597 33 H 3.242011 3.870876 7.397704 2.523176 2.072585 34 H 3.183071 2.295502 6.430662 3.338914 2.055196 35 H 4.383794 4.981954 6.918653 2.504771 5.178041 36 H 4.821776 3.974720 5.431136 3.084289 5.112390 37 H 3.909460 4.677905 7.044327 3.827534 5.900462 38 H 5.133271 4.527337 6.308479 0.971594 2.521832 39 H 6.389692 4.478577 4.486996 2.327945 3.896559 40 H 6.934939 2.574046 2.602669 5.817252 4.982012 41 H 8.297132 5.180765 2.588447 4.749431 5.413317 42 H 5.647098 2.981003 5.845740 4.862682 2.124070 43 H 2.443399 6.794590 11.059115 6.061450 6.582266 44 H 7.928022 5.985939 6.572191 4.656733 3.121146 45 H 4.425353 8.665440 12.604216 6.935176 7.928474 46 H 4.888335 7.435159 10.071095 3.955117 6.193155 47 H 6.764521 10.821446 14.447252 8.406750 9.666785 48 H 7.096624 9.885406 12.317157 6.198137 8.323122 6 7 8 9 10 6 N 0.000000 7 N 5.196897 0.000000 8 N 7.020243 2.251859 0.000000 9 N 7.587847 10.899803 12.985687 0.000000 10 C 3.202619 2.956076 4.401439 10.332817 0.000000 11 C 2.478809 4.453133 5.824368 10.006185 1.553662 12 C 3.569102 2.419769 3.593870 10.412306 1.543442 13 C 4.633887 3.283415 4.146969 11.750790 1.526396 14 C 2.979958 5.376277 6.881310 10.008094 2.538849 15 C 1.294650 4.923411 6.453345 8.843725 2.525640 16 C 5.502641 4.074019 4.242203 12.867489 2.558221 17 C 5.432873 3.604963 4.521711 12.105162 2.540123 18 C 1.375531 6.057575 7.807902 6.845227 4.386994 19 C 6.824597 4.961432 4.703396 14.151194 3.846314 20 C 6.767750 4.572164 4.958224 13.449898 3.829258 21 C 6.074636 2.197278 1.320427 12.458178 3.520213 22 C 2.308910 6.449956 7.897876 7.754130 4.738843 23 C 7.344032 5.144962 5.023176 14.389976 4.310597 24 C 2.447436 6.825186 8.736505 5.378927 5.500129 25 C 6.502271 1.320401 1.351911 12.048001 4.057653 26 C 3.733360 7.962927 9.781454 4.820109 6.772083 27 C 2.818189 6.717690 8.812415 4.821393 5.579997 28 C 4.863642 8.856547 10.763741 3.501652 7.873693 29 C 4.199519 7.751459 9.888110 3.502529 6.870973 30 C 5.054204 8.765617 10.816719 2.586377 7.920927 31 C 6.446897 9.916417 11.992849 1.159385 9.239914 32 H 3.318487 4.918604 5.905948 10.903430 2.133194 33 H 3.005864 2.714000 4.196863 9.441319 2.149738 34 H 3.967126 3.295058 3.911308 11.014313 2.193988 35 H 2.723910 5.314276 7.082698 9.199328 2.808057 36 H 4.011809 5.450753 6.766582 10.952942 2.749578 37 H 3.221136 6.383589 7.831413 10.052871 3.485283 38 H 3.783609 2.023952 4.125050 9.695304 1.926942 39 H 5.189713 3.555153 4.896708 11.385676 2.706321 40 H 7.566469 5.763461 5.183456 15.002358 4.704787 41 H 7.498227 5.181103 5.599297 13.839553 4.699082 42 H 6.377513 3.221550 2.147886 13.017251 3.914276 43 H 3.348119 7.279096 8.621770 7.725363 5.746807 44 H 7.233339 2.096517 2.143750 12.294158 4.891554 45 H 4.093864 8.312076 9.965481 5.620250 7.048614 46 H 2.435368 6.021892 8.175437 5.638784 4.817321 47 H 5.827340 9.777621 11.616669 3.482228 8.843053 48 H 4.826258 7.940684 10.142484 3.483926 7.210632 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056798 0.000000 15 C 1.499975 2.873253 3.846982 2.481472 0.000000 16 C 3.167483 3.064727 1.389845 3.845995 4.482391 17 C 3.535980 3.650480 1.392163 3.571555 4.870062 18 C 3.659461 4.392115 5.858625 4.258248 2.213720 19 C 4.437390 4.369081 2.443070 4.857119 5.814404 20 C 4.710036 4.805337 2.431539 4.633008 6.124470 21 C 4.792801 2.523592 3.431249 5.994654 5.373555 22 C 3.902226 4.469658 6.135490 4.769065 2.429543 23 C 5.049241 5.067668 2.784220 5.160251 6.495630 24 C 4.918050 5.531535 6.989428 5.287758 3.573275 25 C 5.581919 3.463282 3.999575 6.491098 6.155238 26 C 6.147021 6.637401 8.274605 6.576711 4.716044 27 C 5.189021 5.829648 7.006432 5.292688 4.106067 28 C 7.332583 7.778759 9.374329 7.634704 5.959443 29 C 6.546997 7.099628 8.271505 6.555876 5.487785 30 C 7.508753 7.985268 9.377582 7.629869 6.286345 31 C 8.880341 9.313674 10.674648 8.927684 7.694922 32 H 1.090598 2.804994 2.629304 2.153865 2.109321 33 H 2.846184 1.088576 3.443639 4.165107 2.622158 34 H 2.715321 1.085590 2.893384 4.194099 3.009569 35 H 2.152047 4.156552 3.521487 1.086941 2.716864 36 H 2.163905 4.222395 2.681846 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425610 2.680741 3.752825 3.734840 39 H 3.713656 3.897879 2.124422 3.553971 4.883447 40 H 5.155265 5.039739 3.415726 5.649814 6.464270 41 H 5.584781 5.718844 3.413953 5.321951 6.973251 42 H 4.943215 2.859524 3.755233 6.230416 5.512343 43 H 4.933971 5.326171 7.128819 5.814205 3.485579 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334673 6.778291 8.536349 6.903502 4.844101 46 H 4.532830 5.264385 6.169663 4.508768 3.696784 47 H 8.270933 8.662820 10.352199 8.616750 6.853837 48 H 7.006266 7.558081 8.525058 6.864995 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615373 6.742379 0.000000 19 C 1.380260 2.780153 7.969877 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407099 4.184575 6.827450 4.135669 4.806571 22 C 6.628387 7.217778 1.368491 7.981923 8.490684 23 C 2.357925 2.380082 8.593447 1.383357 1.382146 24 C 7.882776 7.712202 1.466539 9.226664 9.080720 25 C 4.524157 4.141750 7.339674 5.119422 4.773078 26 C 9.087948 9.062168 2.503222 10.448883 10.429414 27 C 8.080630 7.490837 2.473507 9.369348 8.856324 28 C 10.278256 10.049337 3.768727 11.629364 11.426800 29 C 9.395735 8.652408 3.749720 10.665860 10.004949 30 C 10.421194 9.870818 4.258879 11.732914 11.239285 31 C 11.763429 11.084577 5.685851 13.059133 12.440962 32 H 2.761758 3.825390 4.306044 3.978372 4.790944 33 H 4.117380 4.453923 3.620409 5.440110 5.704634 34 H 2.948042 4.201841 4.640109 4.234936 5.203981 35 H 4.565086 3.785434 4.040204 5.581742 4.945736 36 H 3.392015 2.932278 5.317086 4.167084 3.785123 37 H 4.566456 4.565660 4.302527 5.519609 5.515047 38 H 3.951713 2.849641 4.889360 4.998426 4.158083 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634301 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347054 4.695038 7.056107 4.011885 5.209892 43 H 7.540483 8.249442 2.209884 8.885547 9.510644 44 H 5.392273 4.655803 8.078530 5.858976 5.169123 45 H 9.207783 9.451635 2.733431 10.575114 10.796476 46 H 7.322558 6.538681 2.658012 8.563330 7.889397 47 H 11.205109 11.073948 4.641720 12.566687 12.451500 48 H 9.735489 8.736760 4.614400 10.947522 10.051578 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762090 8.798594 0.000000 24 C 7.882257 2.532677 9.735019 0.000000 25 C 2.086167 7.653692 5.206244 8.108724 0.000000 26 C 8.907667 3.020789 11.032395 1.398810 9.207542 27 C 8.111601 3.764153 9.684043 1.398536 7.999678 28 C 9.985978 4.400316 12.127093 2.417286 10.082414 29 C 9.280437 4.943584 10.909312 2.417778 8.988297 30 C 10.159323 5.203887 12.076014 2.792551 9.986412 31 C 11.412374 6.607491 13.340259 4.219542 11.096583 32 H 4.768275 4.222756 4.825181 5.677405 5.909049 33 H 3.240021 3.777736 6.089207 4.646107 3.879407 34 H 2.643094 4.398646 5.188975 5.923347 4.126216 35 H 6.313818 4.842000 5.709845 4.819747 6.491897 36 H 5.974133 5.788547 4.302588 6.341001 6.424101 37 H 6.864549 4.693794 5.912116 5.331224 7.509907 38 H 3.744705 5.587971 5.046305 5.588231 3.223236 39 H 4.671390 7.182126 3.363702 7.315517 4.221506 40 H 4.585873 8.498543 2.156133 9.954788 5.815722 41 H 5.639047 9.353115 2.136565 9.739184 5.283293 42 H 1.077135 6.816069 4.893425 8.224517 3.142609 43 H 7.505034 1.076257 9.765653 2.938771 8.437268 44 H 3.126886 8.501765 5.732304 8.719305 1.077002 45 H 9.007648 2.723250 11.278543 2.156183 9.526576 46 H 7.524729 4.024163 8.780442 2.138874 7.309542 47 H 10.823539 5.059512 13.114781 3.397059 10.978014 48 H 9.645439 5.881637 11.057983 3.397750 9.138445 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799710 6.115554 8.060044 7.489734 8.366106 33 H 5.697487 4.984179 6.802453 6.215366 7.030258 34 H 6.919448 6.431269 8.153830 7.742874 8.521848 35 H 6.168272 4.571758 7.093155 5.752098 6.919102 36 H 7.648422 6.265799 8.688129 7.493865 8.624596 37 H 6.513116 5.466322 7.587186 6.705843 7.675078 38 H 6.888420 5.279191 7.749992 6.355911 7.521753 39 H 8.694023 6.916224 9.573253 7.985613 9.262342 40 H 11.120175 10.203282 12.349191 11.527147 12.540367 41 H 11.113078 9.382170 12.035766 10.451016 11.738713 42 H 9.184618 8.609346 10.342397 9.833697 10.642337 43 H 2.912378 4.307193 4.245360 5.305698 5.284011 44 H 9.820991 8.469987 10.594116 9.350050 10.381524 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347479 3.321924 0.000000 34 H 9.891009 2.564455 1.773120 0.000000 35 H 8.154574 3.051489 4.236482 4.682867 0.000000 36 H 9.893346 2.504636 4.716481 4.516009 1.771004 37 H 8.972723 2.479603 4.892109 4.822745 1.768408 38 H 8.692958 4.021730 2.539356 3.480364 3.449259 39 H 10.407880 4.271548 4.487454 4.651989 3.446746 40 H 13.893086 4.515337 6.118427 4.701977 6.465960 41 H 12.875881 5.759321 6.552772 6.205845 5.491406 42 H 11.941718 4.685877 3.632959 2.541508 6.705525 43 H 6.617419 5.156686 4.593951 5.158961 5.900076 44 H 11.403824 6.843409 4.766233 5.174157 7.101235 45 H 4.570839 6.836195 5.865018 6.895695 6.652798 46 H 4.586158 5.541059 4.535053 5.966415 3.686350 47 H 2.666694 8.938642 7.669730 8.971546 8.119383 48 H 2.667235 8.011641 6.728044 8.300513 5.950329 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930619 4.789797 0.000000 39 H 3.049356 4.601055 2.388796 0.000000 40 H 4.991449 6.190283 5.969480 4.938538 0.000000 41 H 4.431852 6.197467 4.713955 2.494736 4.285381 42 H 6.209044 6.989445 4.556524 5.338175 4.226656 43 H 6.830717 5.667193 6.562995 8.233760 9.336180 44 H 7.100966 8.264488 3.740771 4.579032 6.583835 45 H 7.983044 6.760884 7.384977 9.195107 11.159210 46 H 5.409464 4.816046 4.413066 5.909746 9.447339 47 H 9.682697 8.515729 8.761878 10.623752 13.249892 48 H 7.714759 7.085844 6.473817 7.966057 11.864723 41 42 43 44 45 41 H 0.000000 42 H 6.128431 0.000000 43 H 10.391948 7.462616 0.000000 44 H 5.479772 4.155134 9.288920 0.000000 45 H 11.553197 9.164763 2.250780 10.217463 0.000000 46 H 8.368612 8.082503 4.773568 7.752399 4.281213 47 H 13.082168 11.134996 4.694801 11.497453 2.449592 48 H 10.391744 10.284694 6.323478 9.390917 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897534 0.0621763 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1204040049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0805814234 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2316 2229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1838. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3326 2924. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000639 -0.000003369 -0.000002112 2 9 0.000000380 -0.000003605 -0.000000963 3 9 0.000000211 -0.000000251 -0.000000787 4 8 -0.000000212 0.000001440 0.000000621 5 7 -0.000000604 -0.000001870 0.000002977 6 7 0.000000323 0.000000216 -0.000001411 7 7 -0.000001052 -0.000000271 0.000004034 8 7 -0.000001146 -0.000002353 0.000005145 9 7 -0.000000368 0.000005357 0.000000721 10 6 0.000000045 -0.000000349 -0.000000028 11 6 0.000000518 -0.000000691 -0.000001964 12 6 -0.000000242 -0.000001938 0.000001364 13 6 0.000000078 -0.000000325 -0.000000258 14 6 0.000000742 0.000001034 -0.000003252 15 6 0.000000463 -0.000001068 -0.000001749 16 6 0.000000236 -0.000001956 -0.000000696 17 6 -0.000000076 0.000001333 0.000000017 18 6 0.000000321 -0.000000606 -0.000001315 19 6 0.000000298 -0.000001962 -0.000000886 20 6 -0.000000014 0.000001382 -0.000000144 21 6 -0.000000776 -0.000003105 0.000003728 22 6 0.000000502 -0.000002507 -0.000001613 23 6 0.000000153 -0.000000261 -0.000000647 24 6 0.000000206 0.000000656 -0.000000883 25 6 -0.000001231 -0.000000649 0.000005291 26 6 0.000000259 -0.000000018 -0.000000912 27 6 0.000000028 0.000002585 -0.000000449 28 6 0.000000083 0.000001184 -0.000000565 29 6 -0.000000082 0.000003800 0.000000026 30 6 -0.000000085 0.000003102 -0.000000057 31 6 -0.000000441 0.000004268 0.000000467 32 1 0.000000695 -0.000001939 -0.000002531 33 1 -0.000000346 -0.000001683 0.000001704 34 1 -0.000000052 -0.000003339 0.000000759 35 1 0.000000560 0.000002285 -0.000002704 36 1 0.000000769 0.000001335 -0.000003382 37 1 0.000001092 0.000000741 -0.000004625 38 1 -0.000000536 0.000001451 0.000001932 39 1 -0.000000192 0.000002611 0.000000376 40 1 0.000000437 -0.000003261 -0.000001242 41 1 -0.000000121 0.000002686 0.000000049 42 1 -0.000000559 -0.000004487 0.000003090 43 1 0.000000546 -0.000003448 -0.000001647 44 1 -0.000001567 0.000000361 0.000006359 45 1 0.000000372 -0.000001506 -0.000001260 46 1 -0.000000033 0.000003098 -0.000000410 47 1 0.000000083 0.000000632 -0.000000525 48 1 -0.000000305 0.000005262 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006359 RMS 0.000001917 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 0.000000033 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= -1.96D-11 DEPred=-4.35D-12 R= 4.50D+00 Trust test= 4.50D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00151 0.00245 0.00305 0.00335 0.00627 Eigenvalues --- 0.00743 0.00989 0.01347 0.01430 0.01600 Eigenvalues --- 0.01805 0.01884 0.01940 0.02113 0.02121 Eigenvalues --- 0.02180 0.02185 0.02199 0.02227 0.02236 Eigenvalues --- 0.02239 0.02244 0.02256 0.02278 0.02288 Eigenvalues --- 0.02315 0.02318 0.02322 0.02334 0.02463 Eigenvalues --- 0.02518 0.02546 0.03177 0.03280 0.03977 Eigenvalues --- 0.04675 0.04921 0.05219 0.05598 0.05666 Eigenvalues --- 0.05732 0.05760 0.05992 0.06432 0.06606 Eigenvalues --- 0.07794 0.08291 0.08681 0.09404 0.12430 Eigenvalues --- 0.14638 0.15383 0.15632 0.15974 0.15991 Eigenvalues --- 0.16001 0.16002 0.16004 0.16012 0.16019 Eigenvalues --- 0.16036 0.16049 0.16131 0.16673 0.17302 Eigenvalues --- 0.18581 0.19421 0.20769 0.21966 0.22227 Eigenvalues --- 0.22730 0.23017 0.23273 0.24022 0.24118 Eigenvalues --- 0.24394 0.24747 0.24881 0.25030 0.25105 Eigenvalues --- 0.25245 0.25897 0.26043 0.27210 0.27666 Eigenvalues --- 0.28983 0.29388 0.29772 0.31285 0.31994 Eigenvalues --- 0.32858 0.33313 0.34208 0.34896 0.34951 Eigenvalues --- 0.35038 0.35054 0.35351 0.35453 0.35921 Eigenvalues --- 0.35938 0.35984 0.35985 0.36046 0.36085 Eigenvalues --- 0.36142 0.36227 0.36441 0.36542 0.36597 Eigenvalues --- 0.37708 0.41653 0.42336 0.42966 0.43444 Eigenvalues --- 0.43796 0.45269 0.45791 0.46311 0.46679 Eigenvalues --- 0.47205 0.47380 0.48009 0.48175 0.48464 Eigenvalues --- 0.48807 0.49590 0.49746 0.51465 0.52535 Eigenvalues --- 0.53736 0.53848 0.56331 0.57628 0.61847 Eigenvalues --- 0.65231 0.66843 1.29355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.99448009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51155514D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 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2.03876 0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 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-0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000379 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.386310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573182 2.602393 2 9 0 -3.555965 -0.942245 1.735051 3 9 0 -6.925344 -0.954852 -1.503793 4 8 0 -0.782271 0.312666 -1.216043 5 7 0 -2.180266 1.986195 0.808029 6 7 0 1.562381 -1.045281 0.237846 7 7 0 -1.971425 2.726864 -0.301250 8 7 0 -3.793156 3.458436 0.801912 9 7 0 8.655564 0.780447 -1.744293 10 6 0 -1.502346 -0.185909 -0.116571 11 6 0 -0.864625 -1.548217 0.272394 12 6 0 -1.373790 0.812791 1.053166 13 6 0 -2.968284 -0.396087 -0.486350 14 6 0 -0.773477 -2.475665 -0.936031 15 6 0 0.490708 -1.367174 0.889014 16 6 0 -3.929218 -0.766690 0.446886 17 6 0 -3.407849 -0.222491 -1.795839 18 6 0 2.654872 -0.936550 1.066534 19 6 0 -5.260995 -0.960848 0.140634 20 6 0 -4.735428 -0.407304 -2.156518 21 6 0 -3.275400 2.425748 1.441451 22 6 0 2.395060 -1.185990 2.386778 23 6 0 -5.638979 -0.773567 -1.176837 24 6 0 3.951074 -0.572954 0.484816 25 6 0 -2.963661 3.596882 -0.256594 26 6 0 5.120256 -0.544716 1.252204 27 6 0 4.025826 -0.245055 -0.872681 28 6 0 6.330430 -0.196291 0.684967 29 6 0 5.231492 0.104069 -1.451112 30 6 0 6.392590 0.130828 -0.673643 31 6 0 7.641055 0.489411 -1.264454 32 1 0 -1.520561 -1.988216 1.024426 33 1 0 -0.330040 1.111104 1.134359 34 1 0 -1.696942 0.379142 1.994457 35 1 0 -0.096422 -2.052524 -1.673588 36 1 0 -1.753610 -2.609455 -1.390725 37 1 0 -0.395711 -3.450319 -0.632499 38 1 0 -1.018345 1.250846 -1.305933 39 1 0 -2.679192 0.058479 -2.541335 40 1 0 -5.972368 -1.243626 0.900856 41 1 0 -5.069650 -0.271767 -3.174078 42 1 0 -3.644156 1.973916 2.347038 43 1 0 3.069484 -1.163984 3.225228 44 1 0 -3.084400 4.355385 -1.011596 45 1 0 5.089835 -0.802576 2.301302 46 1 0 3.122165 -0.267564 -1.463113 47 1 0 7.229056 -0.178246 1.284221 48 1 0 5.281125 0.356953 -2.500303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430258 0.000000 3 F 8.720033 4.673648 0.000000 4 O 4.523473 4.239944 6.279072 0.000000 5 N 4.942822 3.365661 6.042354 2.975224 0.000000 6 N 2.557727 5.333827 8.665042 3.074932 4.849986 7 N 5.855506 4.485492 6.288278 2.842408 1.350076 8 N 7.009360 4.504775 5.882515 4.799317 2.183792 9 N 9.330047 12.813856 15.679087 9.464174 11.197472 10 C 3.789016 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122479 6.343441 2.384346 3.809184 12 C 3.545655 2.882187 6.362574 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411106 2.823412 14 C 3.953874 4.150698 6.362444 2.802369 4.992895 15 C 1.743993 4.155948 7.803420 2.978859 4.287861 16 C 5.207842 1.352592 3.580129 3.719356 3.281406 17 C 6.196309 3.606545 3.604776 2.741572 3.628413 18 C 2.534032 6.246715 9.919045 4.310992 5.655778 19 C 6.517454 2.334446 2.339708 4.849884 4.315248 20 C 7.349437 4.101414 2.349807 4.126778 4.587616 21 C 5.786430 3.392387 5.781436 4.212254 1.339309 22 C 1.710950 5.991565 10.102469 5.032069 5.786952 23 C 7.459577 3.584201 1.339588 4.976852 4.849606 24 C 3.972344 7.619389 11.063312 5.107034 6.651845 25 C 6.974168 4.992108 6.161876 4.057718 2.083613 26 C 4.695261 8.698734 12.363664 6.455011 7.739536 27 C 4.961882 8.047974 10.992281 4.852499 6.805795 28 C 6.066076 9.969951 13.456657 7.379932 8.786941 29 C 6.276551 9.405626 12.202981 6.021969 7.973724 30 C 6.749781 10.292086 13.387875 7.197631 8.895595 31 C 8.172932 11.679894 14.639780 8.425320 10.148591 32 H 2.789927 2.396229 6.055693 3.295273 4.034598 33 H 3.242047 3.870873 7.397706 2.523173 2.072585 34 H 3.183088 2.295500 6.430667 3.338914 2.055196 35 H 4.383786 4.981964 6.918662 2.504767 5.178038 36 H 4.821767 3.974739 5.431144 3.084283 5.112393 37 H 3.909438 4.677920 7.044332 3.827533 5.900462 38 H 5.133297 4.527333 6.308477 0.971594 2.521832 39 H 6.389699 4.478577 4.486996 2.327943 3.896570 40 H 6.934935 2.574046 2.602670 5.817250 4.982007 41 H 8.297133 5.180765 2.588446 4.749429 5.413327 42 H 5.647114 2.980990 5.845749 4.862683 2.124070 43 H 2.443400 6.794583 11.059112 6.061468 6.582275 44 H 7.928052 5.985927 6.572192 4.656734 3.121147 45 H 4.425357 8.665448 12.604223 6.935207 7.928523 46 H 4.888330 7.435109 10.071070 3.955038 6.193003 47 H 6.764524 10.821442 14.447255 8.406764 9.666794 48 H 7.096621 9.885357 12.317132 6.198069 8.322971 6 7 8 9 10 6 N 0.000000 7 N 5.196873 0.000000 8 N 7.020215 2.251859 0.000000 9 N 7.587845 10.899716 12.985585 0.000000 10 C 3.202606 2.956076 4.401440 10.332785 0.000000 11 C 2.478809 4.453132 5.824368 10.006182 1.553662 12 C 3.569073 2.419770 3.593870 10.412241 1.543442 13 C 4.633879 3.283414 4.146972 11.750765 1.526396 14 C 2.979970 5.376275 6.881313 10.008115 2.538848 15 C 1.294650 4.923411 6.453340 8.843723 2.525640 16 C 5.502633 4.074012 4.242198 12.867464 2.558221 17 C 5.432868 3.604969 4.521725 12.105142 2.540122 18 C 1.375530 6.057562 7.807881 6.845226 4.386988 19 C 6.824592 4.961426 4.703394 14.151172 3.846314 20 C 6.767746 4.572169 4.958238 13.449882 3.829257 21 C 6.074606 2.197277 1.320427 12.458085 3.520214 22 C 2.308910 6.449970 7.897881 7.754130 4.738849 23 C 7.344029 5.144961 5.023183 14.389959 4.310596 24 C 2.447435 6.825151 8.736461 5.378926 5.500114 25 C 6.502246 1.320401 1.351911 12.047902 4.057653 26 C 3.733357 7.962939 9.781457 4.820109 6.772086 27 C 2.818189 6.717578 8.812298 4.821393 5.579954 28 C 4.863639 8.856538 10.763722 3.501652 7.873687 29 C 4.199518 7.751338 9.887981 3.502529 6.870929 30 C 5.054202 8.765548 10.816638 2.586377 7.920901 31 C 6.446895 9.916337 11.992755 1.159385 9.239885 32 H 3.318489 4.918605 5.905948 10.903431 2.133194 33 H 3.005827 2.714000 4.196863 9.441242 2.149737 34 H 3.967096 3.295058 3.911308 11.014248 2.193989 35 H 2.723921 5.314273 7.082699 9.199347 2.808056 36 H 4.011818 5.450752 6.766588 10.952960 2.749578 37 H 3.221154 6.383588 7.831416 10.052912 3.485283 38 H 3.783597 2.023951 4.125051 9.695253 1.926942 39 H 5.189709 3.555164 4.896726 11.385658 2.706321 40 H 7.566463 5.763452 5.183449 15.002335 4.704786 41 H 7.498225 5.181112 5.599316 13.839542 4.699082 42 H 6.377482 3.221550 2.147886 13.017160 3.914277 43 H 3.348119 7.279114 8.621778 7.725363 5.746815 44 H 7.233317 2.096517 2.143750 12.294054 4.891555 45 H 4.093859 8.312137 9.965537 5.620251 7.048634 46 H 2.435370 6.021726 8.175272 5.638785 4.817255 47 H 5.827336 9.777640 11.616679 3.482228 8.843057 48 H 4.826259 7.940516 10.142308 3.483925 7.210573 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526027 3.889888 3.056802 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846006 4.482389 17 C 3.535976 3.650484 1.392162 3.571552 4.870060 18 C 3.659461 4.392095 5.858621 4.258254 2.213720 19 C 4.437391 4.369081 2.443070 4.857129 5.814402 20 C 4.710033 4.805341 2.431539 4.633008 6.124468 21 C 4.792800 2.523592 3.431252 5.994656 5.373548 22 C 3.902226 4.469662 6.135492 4.769061 2.429543 23 C 5.049239 5.067670 2.784220 5.160256 6.495628 24 C 4.918049 5.531499 6.989417 5.287768 3.573274 25 C 5.581919 3.463282 3.999576 6.491099 6.155237 26 C 6.147018 6.637400 8.274608 6.576703 4.716042 27 C 5.189021 5.829561 7.006400 5.292726 4.106066 28 C 7.332580 7.778742 9.374325 7.634702 5.959442 29 C 6.546996 7.099538 8.271471 6.555912 5.487784 30 C 7.508751 7.985212 9.377562 7.629887 6.286343 31 C 8.880339 9.313613 10.674625 8.927703 7.694920 32 H 1.090598 2.804997 2.629300 2.153865 2.109320 33 H 2.846182 1.088576 3.443639 4.165101 2.622153 34 H 2.715320 1.085590 2.893388 4.194100 3.009558 35 H 2.152047 4.156547 3.521492 1.086941 2.716865 36 H 2.163905 4.222397 2.681852 1.088718 3.431827 37 H 2.157940 4.687453 3.995976 1.088480 2.727679 38 H 3.217064 2.425610 2.680740 3.752823 3.734845 39 H 3.713650 3.897884 2.124422 3.553961 4.883446 40 H 5.155267 5.039738 3.415726 5.649827 6.464268 41 H 5.584776 5.718849 3.413953 5.321947 6.973250 42 H 4.943214 2.859524 3.755237 6.230419 5.512334 43 H 4.933971 5.326178 7.128822 5.814201 3.485580 44 H 6.436501 4.442905 4.781825 7.211749 7.010093 45 H 6.334669 6.778326 8.536364 6.903475 4.844099 46 H 4.532829 5.264260 6.169615 4.508830 3.696783 47 H 8.270930 8.662823 10.352203 8.616739 6.853836 48 H 7.006266 7.557965 8.525012 6.865048 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615366 6.742378 0.000000 19 C 1.380261 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407095 4.184586 6.827426 4.135667 4.806583 22 C 6.628385 7.217782 1.368491 7.981919 8.490685 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882764 7.712195 1.466539 9.226654 9.080715 25 C 4.524151 4.141761 7.339659 5.119417 4.773088 26 C 9.087947 9.062173 2.503222 10.448882 10.429418 27 C 8.080599 7.490812 2.473506 9.369323 8.856304 28 C 10.278249 10.049337 3.768726 11.629359 11.426800 29 C 9.395702 8.652381 3.749720 10.665833 10.004928 30 C 10.421173 9.870804 4.258879 11.732896 11.239274 31 C 11.763405 11.084560 5.685850 13.059113 12.440948 32 H 2.761758 3.825381 4.306044 3.978370 4.790934 33 H 4.117379 4.453925 3.620386 5.440110 5.704636 34 H 2.948044 4.201846 4.640083 4.234939 5.203987 35 H 4.565096 3.785435 4.040209 5.581754 4.945740 36 H 3.392030 2.932273 5.317091 4.167100 3.785122 37 H 4.566466 4.565656 4.302536 5.519619 5.515044 38 H 3.951709 2.849642 4.889359 4.998423 4.158084 39 H 3.342594 1.079652 6.516061 3.859753 2.143162 40 H 2.146629 3.858968 8.634293 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347052 4.695048 7.056080 4.011886 5.209904 43 H 7.540481 8.249447 2.209884 8.885542 9.510646 44 H 5.392266 4.655813 8.078518 5.858970 5.169133 45 H 9.207793 9.451650 2.733430 10.575123 10.796489 46 H 7.322514 6.538640 2.658010 8.563295 7.889366 47 H 11.205109 11.073955 4.641720 12.566688 12.451506 48 H 9.735446 8.736721 4.614399 10.947486 10.051547 21 22 23 24 25 21 C 0.000000 22 C 6.789140 0.000000 23 C 4.762096 8.798593 0.000000 24 C 7.882213 2.532677 9.735012 0.000000 25 C 2.086167 7.653703 5.206246 8.108685 0.000000 26 C 8.907666 3.020792 11.032396 1.398810 9.207552 27 C 8.111492 3.764151 9.684023 1.398536 7.999561 28 C 9.985957 4.400318 12.127090 2.417286 10.082402 29 C 9.280319 4.943582 10.909290 2.417777 8.988167 30 C 10.159248 5.203887 12.076001 2.792551 9.986335 31 C 11.412288 6.607491 13.340244 4.219541 11.096493 32 H 4.768275 4.222754 4.825174 5.677405 5.909050 33 H 3.240022 3.777746 6.089208 4.646062 3.879407 34 H 2.643094 4.398640 5.188979 5.923308 4.126216 35 H 6.313817 4.841997 5.709854 4.819757 6.491896 36 H 5.974139 5.788544 4.302596 6.341010 6.424103 37 H 6.864550 4.693786 5.912121 5.331244 7.509908 38 H 3.744705 5.587989 5.046303 5.588215 3.223236 39 H 4.671404 7.182133 3.363702 7.315512 4.221523 40 H 4.585868 8.498537 2.156134 9.954776 5.815713 41 H 5.639062 9.353118 2.136564 9.739182 5.283308 42 H 1.077135 6.816063 4.893433 8.224472 3.142609 43 H 7.505037 1.076257 9.765651 2.938771 8.437284 44 H 3.126886 8.501780 5.732305 8.719270 1.077002 45 H 9.007696 2.723256 11.278552 2.156183 9.526639 46 H 7.524577 4.024158 8.780412 2.138873 7.309371 47 H 10.823544 5.059516 13.114784 3.397059 10.978032 48 H 9.645282 5.881634 11.057953 3.397749 9.138264 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799707 6.115556 8.060042 7.489737 8.366107 33 H 5.697487 4.984069 6.802433 6.215257 7.030190 34 H 6.919439 6.431187 8.153808 7.742790 8.521792 35 H 6.168263 4.571797 7.093152 5.752135 6.919118 36 H 7.648415 6.265831 8.688127 7.493898 8.624612 37 H 6.513104 5.466388 7.587186 6.705909 7.675112 38 H 6.888434 5.279118 7.749993 6.355835 7.521714 39 H 8.694031 6.916199 9.573256 7.985586 9.262329 40 H 11.120171 10.203257 12.349184 11.527120 12.540349 41 H 11.113084 9.382155 12.035769 10.450999 11.738705 42 H 9.184612 8.609242 10.342371 9.833585 10.642263 43 H 2.912385 4.307189 4.245365 5.305694 5.284011 44 H 9.821006 8.469868 10.594107 9.349915 10.381447 45 H 1.080751 3.393686 2.125840 3.862988 3.379158 46 H 3.382621 1.079686 3.861644 2.141849 3.387870 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347405 3.321929 0.000000 34 H 9.890948 2.564460 1.773120 0.000000 35 H 8.154593 3.051489 4.236471 4.682864 0.000000 36 H 9.893364 2.504637 4.716478 4.516014 1.771004 37 H 8.972762 2.479604 4.892104 4.822746 1.768409 38 H 8.692912 4.021731 2.539354 3.480364 3.449256 39 H 10.407864 4.271538 4.487456 4.651994 3.446740 40 H 13.893065 4.515337 6.118426 4.701979 6.465973 41 H 12.875872 5.759311 6.552775 6.205851 5.491408 42 H 11.941634 4.685878 3.632960 2.541508 6.705525 43 H 6.617419 5.156684 4.593966 5.158958 5.900073 44 H 11.403731 6.843409 4.766233 5.174157 7.101235 45 H 4.570839 6.836189 5.865064 6.895719 6.652772 46 H 4.586158 5.541064 4.534898 5.966305 3.686419 47 H 2.666694 8.938639 7.669734 8.971541 8.119371 48 H 2.667234 8.011645 6.727904 8.300408 5.950383 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930615 4.789796 0.000000 39 H 3.049341 4.601044 2.388801 0.000000 40 H 4.991468 6.190297 5.969477 4.938538 0.000000 41 H 4.431846 6.197461 4.713956 2.494737 4.285381 42 H 6.209053 6.989447 4.556524 5.338188 4.226652 43 H 6.830713 5.667183 6.563015 8.233768 9.336173 44 H 7.100967 8.264489 3.740772 4.579049 6.583825 45 H 7.983020 6.760839 7.385022 9.195125 11.159216 46 H 5.409517 4.816150 4.412946 5.909705 9.447304 47 H 9.682686 8.515712 8.761896 10.623761 13.249890 48 H 7.714806 7.085935 6.473707 7.966017 11.864688 41 42 43 44 45 41 H 0.000000 42 H 6.128446 0.000000 43 H 10.391952 7.462613 0.000000 44 H 5.479788 4.155134 9.288939 0.000000 45 H 11.553210 9.164802 2.250794 10.217533 0.000000 46 H 8.368587 8.082362 4.773561 7.752223 4.281212 47 H 13.082176 11.134995 4.694809 11.497476 2.449593 48 H 10.391718 10.284548 6.323474 9.390725 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621768 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1217120494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0818894633 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 986. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3316 2794. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2602 2150. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000719 -0.000003463 -0.000002015 2 9 0.000000409 -0.000003596 -0.000001038 3 9 0.000000258 -0.000000244 -0.000000744 4 8 -0.000000117 0.000001302 0.000000704 5 7 -0.000000591 -0.000001978 0.000002762 6 7 0.000000342 0.000000242 -0.000001500 7 7 -0.000000916 -0.000000181 0.000004181 8 7 -0.000001346 -0.000002414 0.000005051 9 7 -0.000000284 0.000005364 0.000000692 10 6 0.000000116 -0.000000171 -0.000000162 11 6 0.000000473 -0.000000661 -0.000001851 12 6 -0.000000309 -0.000001872 0.000001276 13 6 0.000000022 -0.000000356 -0.000000138 14 6 0.000000762 0.000000979 -0.000003324 15 6 0.000000396 -0.000001021 -0.000001803 16 6 0.000000162 -0.000002042 -0.000000645 17 6 -0.000000129 0.000001343 -0.000000064 18 6 0.000000349 -0.000000728 -0.000001303 19 6 0.000000462 -0.000001945 -0.000000800 20 6 -0.000000016 0.000001399 -0.000000151 21 6 -0.000000731 -0.000002951 0.000003932 22 6 0.000000482 -0.000002368 -0.000001697 23 6 0.000000048 -0.000000268 -0.000000759 24 6 0.000000178 0.000000664 -0.000000787 25 6 -0.000001207 -0.000000685 0.000005315 26 6 0.000000217 -0.000000050 -0.000000822 27 6 0.000000031 0.000002586 -0.000000521 28 6 0.000000149 0.000001166 -0.000000307 29 6 -0.000000303 0.000003776 -0.000000168 30 6 -0.000000113 0.000003093 -0.000000048 31 6 -0.000000393 0.000004299 0.000000420 32 1 0.000000691 -0.000001907 -0.000002581 33 1 -0.000000368 -0.000001661 0.000001776 34 1 -0.000000069 -0.000003378 0.000000764 35 1 0.000000592 0.000002266 -0.000002745 36 1 0.000000814 0.000001357 -0.000003349 37 1 0.000001083 0.000000752 -0.000004617 38 1 -0.000000595 0.000001416 0.000001981 39 1 -0.000000225 0.000002631 0.000000390 40 1 0.000000395 -0.000003275 -0.000001247 41 1 -0.000000104 0.000002693 0.000000028 42 1 -0.000000520 -0.000004507 0.000003097 43 1 0.000000536 -0.000003445 -0.000001626 44 1 -0.000001536 0.000000333 0.000006359 45 1 0.000000388 -0.000001456 -0.000001307 46 1 0.000000014 0.000003072 -0.000000422 47 1 0.000000086 0.000000651 -0.000000497 48 1 -0.000000306 0.000005237 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006359 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000047 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= -4.09D-11 DEPred=-2.39D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00137 0.00224 0.00310 0.00333 0.00637 Eigenvalues --- 0.00748 0.00989 0.01380 0.01425 0.01600 Eigenvalues --- 0.01811 0.01884 0.01941 0.02113 0.02121 Eigenvalues --- 0.02180 0.02186 0.02201 0.02226 0.02235 Eigenvalues --- 0.02239 0.02246 0.02256 0.02279 0.02288 Eigenvalues --- 0.02315 0.02318 0.02323 0.02335 0.02463 Eigenvalues --- 0.02523 0.02549 0.03174 0.03279 0.04006 Eigenvalues --- 0.04716 0.04922 0.05227 0.05596 0.05671 Eigenvalues --- 0.05753 0.05764 0.05999 0.06452 0.06606 Eigenvalues --- 0.07802 0.08281 0.08671 0.09383 0.12457 Eigenvalues --- 0.14795 0.15363 0.15638 0.15987 0.15994 Eigenvalues --- 0.16000 0.16002 0.16005 0.16012 0.16022 Eigenvalues --- 0.16045 0.16058 0.16132 0.16757 0.17309 Eigenvalues --- 0.18633 0.19460 0.20977 0.21963 0.22265 Eigenvalues --- 0.22817 0.23058 0.23282 0.24054 0.24197 Eigenvalues --- 0.24425 0.24743 0.24913 0.25043 0.25143 Eigenvalues --- 0.25248 0.25880 0.26066 0.27232 0.27750 Eigenvalues --- 0.28989 0.29393 0.29771 0.31410 0.32154 Eigenvalues --- 0.32873 0.33360 0.34196 0.34932 0.34952 Eigenvalues --- 0.35049 0.35052 0.35368 0.35461 0.35927 Eigenvalues --- 0.35939 0.35985 0.35990 0.36047 0.36102 Eigenvalues --- 0.36140 0.36233 0.36444 0.36552 0.36599 Eigenvalues --- 0.37590 0.41674 0.42381 0.42967 0.43451 Eigenvalues --- 0.43744 0.45298 0.46002 0.46322 0.46832 Eigenvalues --- 0.47216 0.47386 0.48094 0.48173 0.48465 Eigenvalues --- 0.48824 0.49553 0.49902 0.51538 0.52602 Eigenvalues --- 0.53741 0.53912 0.56359 0.57632 0.62065 Eigenvalues --- 0.65302 0.66760 1.29417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.87584981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66577 0.33423 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 -0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 -0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 -0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 -0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 -0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 0.00000 -0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 -0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 -0.00000 0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 -0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 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A36 1.98668 0.00000 -0.00000 0.00000 0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 0.00000 2.07522 A40 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 A41 2.15992 0.00000 -0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 -0.00000 -0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 -0.00000 0.00000 -0.00000 1.99985 A46 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 -0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 -0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 -0.00000 -0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 -0.00000 -0.00000 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0.00000 -0.00413 D25 3.13205 0.00000 0.00000 0.00000 0.00000 3.13205 D26 0.01740 -0.00000 -0.00000 -0.00000 -0.00000 0.01740 D27 -3.13018 -0.00000 -0.00000 -0.00000 -0.00000 -3.13018 D28 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D29 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D30 -0.91864 -0.00000 -0.00000 0.00000 -0.00000 -0.91864 D31 1.23423 -0.00000 -0.00000 -0.00000 -0.00000 1.23423 D32 -2.99908 -0.00000 -0.00000 0.00000 -0.00000 -2.99909 D33 -2.97987 -0.00000 -0.00000 -0.00000 -0.00000 -2.97988 D34 -0.82700 -0.00000 -0.00000 -0.00000 -0.00000 -0.82700 D35 1.22287 -0.00000 -0.00000 -0.00000 -0.00000 1.22287 D36 1.17620 0.00000 -0.00000 0.00000 -0.00000 1.17620 D37 -2.95411 -0.00000 -0.00000 0.00000 -0.00000 -2.95411 D38 -0.90424 0.00000 -0.00000 0.00000 -0.00000 -0.90425 D39 1.28843 0.00000 -0.00000 -0.00000 -0.00000 1.28843 D40 -0.79379 0.00000 -0.00000 -0.00000 -0.00000 -0.79379 D41 -2.89761 0.00000 -0.00000 -0.00000 -0.00000 -2.89761 D42 -2.94919 -0.00000 -0.00000 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0.00000 -0.00000 3.13802 D97 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D98 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D99 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13887 -0.00000 -0.00000 0.00000 -0.00000 -3.13887 D102 0.00940 -0.00000 -0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 0.00000 -0.00000 0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 -0.00000 0.00000 -0.00000 -3.13205 D105 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D107 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 -0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D111 3.13306 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 -0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D122 3.14078 0.00000 -0.00000 0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.012052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573168 2.602392 2 9 0 -3.555966 -0.942262 1.735044 3 9 0 -6.925341 -0.954856 -1.503803 4 8 0 -0.782271 0.312678 -1.216035 5 7 0 -2.180277 1.986194 0.808040 6 7 0 1.562384 -1.045278 0.237842 7 7 0 -1.971437 2.726867 -0.301236 8 7 0 -3.793170 3.458432 0.801928 9 7 0 8.655575 0.780418 -1.744298 10 6 0 -1.502348 -0.185904 -0.116568 11 6 0 -0.864622 -1.548211 0.272391 12 6 0 -1.373799 0.812791 1.053174 13 6 0 -2.968284 -0.396085 -0.486351 14 6 0 -0.773471 -2.475655 -0.936037 15 6 0 0.490710 -1.367167 0.889011 16 6 0 -3.929218 -0.766698 0.446881 17 6 0 -3.407849 -0.222480 -1.795840 18 6 0 2.654875 -0.936543 1.066531 19 6 0 -5.260994 -0.960859 0.140625 20 6 0 -4.735426 -0.407295 -2.156521 21 6 0 -3.275412 2.425743 1.441464 22 6 0 2.395060 -1.185977 2.386777 23 6 0 -5.638978 -0.773569 -1.176845 24 6 0 3.951077 -0.572953 0.484813 25 6 0 -2.963675 3.596883 -0.256578 26 6 0 5.120254 -0.544689 1.252208 27 6 0 4.025837 -0.245088 -0.872692 28 6 0 6.330430 -0.196271 0.684971 29 6 0 5.231505 0.104028 -1.451124 30 6 0 6.392597 0.130813 -0.673648 31 6 0 7.641064 0.489388 -1.264460 32 1 0 -1.520557 -1.988215 1.024422 33 1 0 -0.330050 1.111107 1.134373 34 1 0 -1.696952 0.379136 1.994461 35 1 0 -0.096416 -2.052511 -1.673591 36 1 0 -1.753604 -2.609445 -1.390733 37 1 0 -0.395705 -3.450310 -0.632508 38 1 0 -1.018350 1.250858 -1.305924 39 1 0 -2.679192 0.058498 -2.541332 40 1 0 -5.972367 -1.243646 0.900844 41 1 0 -5.069647 -0.271751 -3.174081 42 1 0 -3.644166 1.973908 2.347050 43 1 0 3.069484 -1.163968 3.225227 44 1 0 -3.084416 4.355387 -1.011578 45 1 0 5.089827 -0.802520 2.301313 46 1 0 3.122180 -0.267618 -1.463130 47 1 0 7.229051 -0.178205 1.284231 48 1 0 5.281143 0.356884 -2.500322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523466 4.239944 6.279073 0.000000 5 N 4.942813 3.365666 6.042353 2.975224 0.000000 6 N 2.557727 5.333829 8.665044 3.074933 4.849996 7 N 5.855496 4.485496 6.288276 2.842408 1.350076 8 N 7.009352 4.504784 5.882517 4.799318 2.183792 9 N 9.330047 12.813867 15.679092 9.464184 11.197500 10 C 3.789012 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122477 6.343441 2.384345 3.809184 12 C 3.545647 2.882189 6.362572 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411107 2.823412 14 C 3.953877 4.150692 6.362444 2.802370 4.992895 15 C 1.743993 4.155948 7.803421 2.978856 4.287862 16 C 5.207841 1.352592 3.580129 3.719357 3.281409 17 C 6.196308 3.606545 3.604776 2.741573 3.628410 18 C 2.534032 6.246718 9.919047 4.310990 5.655785 19 C 6.517454 2.334446 2.339708 4.849885 4.315250 20 C 7.349437 4.101414 2.349807 4.126779 4.587614 21 C 5.786423 3.392398 5.781439 4.212256 1.339309 22 C 1.710950 5.991566 10.102470 5.032063 5.786950 23 C 7.459578 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619394 11.063314 5.107036 6.651858 25 C 6.974159 4.992114 6.161874 4.057719 2.083613 26 C 4.695260 8.698735 12.363664 6.455006 7.739535 27 C 4.961883 8.047986 10.992287 4.852514 6.805831 28 C 6.066075 9.969954 13.456658 7.379930 8.786947 29 C 6.276552 9.405638 12.202987 6.021985 7.973762 30 C 6.749781 10.292094 13.387879 7.197638 8.895618 31 C 8.172932 11.679903 14.639784 8.425328 10.148617 32 H 2.789929 2.396225 6.055695 3.295273 4.034598 33 H 3.242034 3.870874 7.397705 2.523175 2.072585 34 H 3.183083 2.295500 6.430664 3.338914 2.055196 35 H 4.383788 4.981961 6.918662 2.504770 5.178041 36 H 4.821770 3.974732 5.431143 3.084284 5.112391 37 H 3.909445 4.677912 7.044330 3.827533 5.900462 38 H 5.133289 4.527334 6.308476 0.971594 2.521832 39 H 6.389698 4.478577 4.486996 2.327945 3.896566 40 H 6.934936 2.574047 2.602669 5.817251 4.982010 41 H 8.297134 5.180765 2.588447 4.749430 5.413323 42 H 5.647107 2.981003 5.845754 4.862685 2.124070 43 H 2.443400 6.794585 11.059113 6.061461 6.582272 44 H 7.928043 5.985932 6.572190 4.656734 3.121146 45 H 4.425355 8.665445 12.604221 6.935196 7.928506 46 H 4.888332 7.435126 10.071079 3.955065 6.193055 47 H 6.764523 10.821443 14.447254 8.406759 9.666791 48 H 7.096622 9.885374 12.317141 6.198092 8.323023 6 7 8 9 10 6 N 0.000000 7 N 5.196881 0.000000 8 N 7.020225 2.251859 0.000000 9 N 7.587845 10.899746 12.985618 0.000000 10 C 3.202610 2.956075 4.401441 10.332796 0.000000 11 C 2.478809 4.453131 5.824369 10.006183 1.553662 12 C 3.569083 2.419770 3.593870 10.412263 1.543442 13 C 4.633882 3.283413 4.146975 11.750774 1.526396 14 C 2.979965 5.376275 6.881315 10.008107 2.538849 15 C 1.294650 4.923411 6.453342 8.843724 2.525640 16 C 5.502636 4.074013 4.242204 12.867472 2.558221 17 C 5.432870 3.604964 4.521723 12.105149 2.540123 18 C 1.375531 6.057568 7.807887 6.845226 4.386990 19 C 6.824593 4.961426 4.703399 14.151179 3.846314 20 C 6.767748 4.572164 4.958237 13.449888 3.829258 21 C 6.074616 2.197277 1.320427 12.458114 3.520216 22 C 2.308910 6.449966 7.897878 7.754129 4.738847 23 C 7.344030 5.144958 5.023185 14.389965 4.310597 24 C 2.447435 6.825164 8.736475 5.378926 5.500119 25 C 6.502255 1.320401 1.351911 12.047935 4.057653 26 C 3.733359 7.962936 9.781455 4.820109 6.772085 27 C 2.818189 6.717617 8.812337 4.821393 5.579969 28 C 4.863640 8.856542 10.763727 3.501652 7.873689 29 C 4.199519 7.751380 9.888024 3.502529 6.870944 30 C 5.054203 8.765572 10.816664 2.586377 7.920909 31 C 6.446896 9.916365 11.992785 1.159385 9.239895 32 H 3.318488 4.918604 5.905950 10.903430 2.133194 33 H 3.005839 2.714002 4.196863 9.441269 2.149738 34 H 3.967107 3.295058 3.911308 11.014271 2.193989 35 H 2.723916 5.314275 7.082703 9.199339 2.808058 36 H 4.011814 5.450750 6.766589 10.952953 2.749577 37 H 3.221149 6.383587 7.831417 10.052900 3.485283 38 H 3.783601 2.023951 4.125052 9.695272 1.926941 39 H 5.189711 3.555157 4.896722 11.385665 2.706321 40 H 7.566465 5.763454 5.183456 15.002343 4.704786 41 H 7.498226 5.181105 5.599313 13.839546 4.699082 42 H 6.377492 3.221550 2.147887 13.017187 3.914280 43 H 3.348119 7.279109 8.621774 7.725363 5.746812 44 H 7.233324 2.096517 2.143750 12.294090 4.891554 45 H 4.093861 8.312117 9.965516 5.620250 7.048627 46 H 2.435370 6.021783 8.175329 5.638784 4.817278 47 H 5.827338 9.777635 11.616674 3.482228 8.843055 48 H 4.826259 7.940574 10.142367 3.483926 7.210593 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056801 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846002 4.482389 17 C 3.535978 3.650483 1.392163 3.571555 4.870061 18 C 3.659461 4.392102 5.858622 4.258251 2.213720 19 C 4.437390 4.369081 2.443070 4.857126 5.814403 20 C 4.710034 4.805340 2.431539 4.633010 6.124469 21 C 4.792802 2.523592 3.431255 5.994658 5.373551 22 C 3.902226 4.469661 6.135491 4.769062 2.429543 23 C 5.049240 5.067669 2.784220 5.160255 6.495629 24 C 4.918050 5.531512 6.989421 5.287764 3.573274 25 C 5.581919 3.463282 3.999576 6.491100 6.155237 26 C 6.147019 6.637401 8.274607 6.576705 4.716043 27 C 5.189021 5.829591 7.006411 5.292712 4.106066 28 C 7.332581 7.778748 9.374327 7.634702 5.959442 29 C 6.546996 7.099569 8.271483 6.555899 5.487784 30 C 7.508752 7.985231 9.377569 7.629880 6.286344 31 C 8.880339 9.313634 10.674633 8.927696 7.694920 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165103 2.622154 34 H 2.715320 1.085590 2.893385 4.194100 3.009562 35 H 2.152047 4.156550 3.521493 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752823 3.734844 39 H 3.713653 3.897882 2.124422 3.553967 4.883448 40 H 5.155266 5.039738 3.415726 5.649822 6.464268 41 H 5.584779 5.718847 3.413953 5.321950 6.973251 42 H 4.943217 2.859524 3.755242 6.230422 5.512337 43 H 4.933971 5.326176 7.128821 5.814202 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334670 6.778314 8.536359 6.903484 4.844099 46 H 4.532830 5.264304 6.169632 4.508809 3.696784 47 H 8.270931 8.662822 10.352202 8.616742 6.853836 48 H 7.006266 7.558005 8.525028 6.865029 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742379 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407102 4.184586 6.827433 4.135674 4.806584 22 C 6.628385 7.217781 1.368491 7.981920 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882768 7.712198 1.466539 9.226657 9.080717 25 C 4.524154 4.141757 7.339664 5.119419 4.773083 26 C 9.087947 9.062171 2.503222 10.448882 10.429417 27 C 8.080610 7.490821 2.473507 9.369332 8.856312 28 C 10.278251 10.049337 3.768726 11.629360 11.426801 29 C 9.395713 8.652391 3.749720 10.665842 10.004936 30 C 10.421180 9.870809 4.258878 11.732902 11.239278 31 C 11.763413 11.084566 5.685850 13.059119 12.440954 32 H 2.761758 3.825384 4.306044 3.978370 4.790938 33 H 4.117379 4.453925 3.620394 5.440109 5.704636 34 H 2.948042 4.201843 4.640093 4.234937 5.203984 35 H 4.565094 3.785438 4.040205 5.581752 4.945742 36 H 3.392025 2.932275 5.317088 4.167095 3.785123 37 H 4.566461 4.565658 4.302533 5.519614 5.515046 38 H 3.951710 2.849640 4.889360 4.998422 4.158081 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634296 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347062 4.695051 7.056087 4.011895 5.209907 43 H 7.540481 8.249445 2.209884 8.885544 9.510646 44 H 5.392268 4.655808 8.078522 5.858971 5.169127 45 H 9.207789 9.451646 2.733430 10.575120 10.796485 46 H 7.322530 6.538655 2.658011 8.563307 7.889377 47 H 11.205109 11.073953 4.641720 12.566687 12.451505 48 H 9.735461 8.736735 4.614400 10.947498 10.051559 21 22 23 24 25 21 C 0.000000 22 C 6.789138 0.000000 23 C 4.762099 8.798593 0.000000 24 C 7.882227 2.532677 9.735014 0.000000 25 C 2.086167 7.653699 5.206245 8.108698 0.000000 26 C 8.907664 3.020791 11.032396 1.398810 9.207549 27 C 8.111528 3.764152 9.684030 1.398536 7.999601 28 C 9.985962 4.400317 12.127091 2.417286 10.082406 29 C 9.280358 4.943582 10.909298 2.417778 8.988211 30 C 10.159272 5.203886 12.076006 2.792551 9.986362 31 C 11.412315 6.607490 13.340249 4.219541 11.096524 32 H 4.768278 4.222755 4.825176 5.677405 5.909050 33 H 3.240020 3.777742 6.089208 4.646078 3.879408 34 H 2.643093 4.398643 5.188976 5.923323 4.126216 35 H 6.313822 4.841996 5.709854 4.819751 6.491899 36 H 5.974141 5.788545 4.302594 6.341006 6.424101 37 H 6.864552 4.693789 5.912119 5.331238 7.509908 38 H 3.744706 5.587984 5.046302 5.588222 3.223236 39 H 4.671402 7.182131 3.363702 7.315515 4.221516 40 H 4.585876 8.498539 2.156133 9.954780 5.815717 41 H 5.639061 9.353117 2.136565 9.739183 5.283301 42 H 1.077135 6.816062 4.893439 8.224485 3.142609 43 H 7.505034 1.076257 9.765652 2.938771 8.437279 44 H 3.126886 8.501775 5.732303 8.719282 1.077002 45 H 9.007677 2.723254 11.278549 2.156183 9.526618 46 H 7.524629 4.024160 8.780423 2.138874 7.309430 47 H 10.823540 5.059514 13.114783 3.397059 10.978026 48 H 9.645335 5.881635 11.057964 3.397750 9.138326 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060043 7.489736 8.366106 33 H 5.697487 4.984108 6.802440 6.215295 7.030214 34 H 6.919443 6.431216 8.153817 7.742820 8.521812 35 H 6.168264 4.571782 7.093151 5.752121 6.919111 36 H 7.648416 6.265819 8.688127 7.493885 8.624605 37 H 6.513109 5.466367 7.587187 6.705888 7.675102 38 H 6.888431 5.279144 7.749994 6.355862 7.521729 39 H 8.694029 6.916209 9.573256 7.985596 9.262334 40 H 11.120173 10.203266 12.349186 11.527129 12.540355 41 H 11.113083 9.382160 12.035769 10.451005 11.738708 42 H 9.184610 8.609276 10.342376 9.833621 10.642285 43 H 2.912382 4.307190 4.245363 5.305695 5.284010 44 H 9.821002 8.469909 10.594111 9.349962 10.381474 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347431 3.321927 0.000000 34 H 9.890970 2.564458 1.773120 0.000000 35 H 8.154584 3.051489 4.236476 4.682866 0.000000 36 H 9.893356 2.504637 4.716479 4.516012 1.771004 37 H 8.972750 2.479603 4.892106 4.822745 1.768409 38 H 8.692929 4.021730 2.539357 3.480365 3.449259 39 H 10.407870 4.271542 4.487456 4.651991 3.446747 40 H 13.893072 4.515337 6.118426 4.701977 6.465971 41 H 12.875875 5.759315 6.552774 6.205848 5.491411 42 H 11.941659 4.685881 3.632957 2.541507 6.705530 43 H 6.617418 5.156685 4.593960 5.158960 5.900072 44 H 11.403763 6.843409 4.766234 5.174157 7.101237 45 H 4.570839 6.836191 5.865048 6.895712 6.652779 46 H 4.586158 5.541063 4.534953 5.966344 3.686394 47 H 2.666694 8.938640 7.669732 8.971544 8.119373 48 H 2.667234 8.011644 6.727953 8.300445 5.950363 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930614 4.789796 0.000000 39 H 3.049346 4.601049 2.388797 0.000000 40 H 4.991462 6.190290 5.969477 4.938538 0.000000 41 H 4.431849 6.197464 4.713953 2.494736 4.285381 42 H 6.209056 6.989450 4.556526 5.338188 4.226664 43 H 6.830714 5.667187 6.563009 8.233766 9.336175 44 H 7.100965 8.264488 3.740772 4.579040 6.583828 45 H 7.983027 6.760855 7.385008 9.195120 11.159214 46 H 5.409497 4.816116 4.412989 5.909720 9.447316 47 H 9.682688 8.515719 8.761892 10.623759 13.249890 48 H 7.714789 7.085906 6.473746 7.966032 11.864701 41 42 43 44 45 41 H 0.000000 42 H 6.128448 0.000000 43 H 10.391951 7.462610 0.000000 44 H 5.479779 4.155134 9.288933 0.000000 45 H 11.553206 9.164785 2.250789 10.217509 0.000000 46 H 8.368596 8.082410 4.773564 7.752284 4.281213 47 H 13.082174 11.134991 4.694805 11.497469 2.449593 48 H 10.391727 10.284596 6.323475 9.390791 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897526 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1211559370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0813333575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 4.21D-15 for 1346 245. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1328 227. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000616 -0.000003376 -0.000002065 2 9 0.000000367 -0.000003601 -0.000001007 3 9 0.000000204 -0.000000250 -0.000000800 4 8 -0.000000215 0.000001417 0.000000621 5 7 -0.000000750 -0.000001866 0.000003163 6 7 0.000000273 0.000000157 -0.000001345 7 7 -0.000000886 -0.000000329 0.000003973 8 7 -0.000001097 -0.000002519 0.000005206 9 7 -0.000000397 0.000005343 0.000000734 10 6 0.000000001 -0.000000350 -0.000000057 11 6 0.000000505 -0.000000684 -0.000001928 12 6 -0.000000245 -0.000001904 0.000001326 13 6 0.000000023 -0.000000346 -0.000000177 14 6 0.000000743 0.000001033 -0.000003251 15 6 0.000000557 -0.000001040 -0.000001852 16 6 0.000000251 -0.000001939 -0.000000734 17 6 -0.000000021 0.000001337 0.000000058 18 6 0.000000290 -0.000000569 -0.000001365 19 6 0.000000364 -0.000001960 -0.000000880 20 6 -0.000000033 0.000001395 -0.000000182 21 6 -0.000000759 -0.000003060 0.000003617 22 6 0.000000511 -0.000002524 -0.000001611 23 6 0.000000128 -0.000000283 -0.000000567 24 6 0.000000194 0.000000659 -0.000000892 25 6 -0.000001362 -0.000000532 0.000005342 26 6 0.000000271 -0.000000014 -0.000000900 27 6 0.000000021 0.000002588 -0.000000485 28 6 0.000000082 0.000001196 -0.000000584 29 6 -0.000000085 0.000003783 0.000000063 30 6 -0.000000095 0.000003094 -0.000000069 31 6 -0.000000369 0.000004297 0.000000436 32 1 0.000000698 -0.000001938 -0.000002546 33 1 -0.000000342 -0.000001685 0.000001702 34 1 -0.000000047 -0.000003340 0.000000747 35 1 0.000000565 0.000002290 -0.000002702 36 1 0.000000770 0.000001337 -0.000003380 37 1 0.000001093 0.000000742 -0.000004630 38 1 -0.000000520 0.000001471 0.000001926 39 1 -0.000000184 0.000002621 0.000000361 40 1 0.000000438 -0.000003262 -0.000001257 41 1 -0.000000131 0.000002693 0.000000035 42 1 -0.000000546 -0.000004468 0.000003035 43 1 0.000000560 -0.000003448 -0.000001630 44 1 -0.000001549 0.000000359 0.000006350 45 1 0.000000359 -0.000001498 -0.000001245 46 1 -0.000000034 0.000003083 -0.000000393 47 1 0.000000088 0.000000641 -0.000000518 48 1 -0.000000306 0.000005250 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006350 RMS 0.000001917 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 0.000000024 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 62 DE= 5.59D-11 DEPred=-8.01D-12 R=-6.98D+00 Trust test=-6.98D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00129 0.00225 0.00324 0.00331 0.00635 Eigenvalues --- 0.00743 0.00989 0.01364 0.01427 0.01600 Eigenvalues --- 0.01808 0.01885 0.01939 0.02113 0.02121 Eigenvalues --- 0.02180 0.02187 0.02200 0.02227 0.02236 Eigenvalues --- 0.02239 0.02245 0.02256 0.02279 0.02288 Eigenvalues --- 0.02315 0.02319 0.02323 0.02335 0.02465 Eigenvalues --- 0.02520 0.02547 0.03181 0.03284 0.04019 Eigenvalues --- 0.04768 0.04921 0.05234 0.05599 0.05672 Eigenvalues --- 0.05752 0.05806 0.06005 0.06459 0.06608 Eigenvalues --- 0.07805 0.08302 0.08693 0.09399 0.12464 Eigenvalues --- 0.14789 0.15407 0.15631 0.15982 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16018 Eigenvalues --- 0.16031 0.16056 0.16128 0.16696 0.17307 Eigenvalues --- 0.18628 0.19553 0.20849 0.21967 0.22227 Eigenvalues --- 0.22814 0.23071 0.23248 0.24051 0.24101 Eigenvalues --- 0.24419 0.24731 0.24909 0.25031 0.25114 Eigenvalues --- 0.25241 0.25869 0.25960 0.27269 0.27771 Eigenvalues --- 0.29002 0.29453 0.29777 0.31352 0.32164 Eigenvalues --- 0.32903 0.33386 0.34245 0.34918 0.34955 Eigenvalues --- 0.35044 0.35067 0.35360 0.35463 0.35923 Eigenvalues --- 0.35938 0.35981 0.35991 0.36047 0.36099 Eigenvalues --- 0.36145 0.36266 0.36444 0.36563 0.36595 Eigenvalues --- 0.37622 0.41691 0.42440 0.42966 0.43449 Eigenvalues --- 0.43862 0.45294 0.45982 0.46317 0.46777 Eigenvalues --- 0.47218 0.47381 0.48084 0.48177 0.48465 Eigenvalues --- 0.48754 0.49608 0.49867 0.51566 0.52697 Eigenvalues --- 0.53718 0.53867 0.56375 0.57689 0.62055 Eigenvalues --- 0.65311 0.66918 1.29375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-7.38200672D-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= 1.28693525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53145 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 0.00000 0.00000 -0.00000 -0.00000 1.92978 A12 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 -0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 -0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88989 0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 -0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 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2.10796 A59 2.25091 0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 -0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 -0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 -0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 0.00000 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0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 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 0.000033 0.000004 NO Predicted change in Energy=-5.944456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573189 2.602395 2 9 0 -3.555964 -0.942237 1.735054 3 9 0 -6.925346 -0.954851 -1.503786 4 8 0 -0.782271 0.312658 -1.216046 5 7 0 -2.180261 1.986196 0.808022 6 7 0 1.562380 -1.045282 0.237847 7 7 0 -1.971422 2.726860 -0.301261 8 7 0 -3.793149 3.458440 0.801902 9 7 0 8.655558 0.780464 -1.744288 10 6 0 -1.502346 -0.185911 -0.116573 11 6 0 -0.864626 -1.548219 0.272396 12 6 0 -1.373787 0.812792 1.053161 13 6 0 -2.968284 -0.396088 -0.486349 14 6 0 -0.773477 -2.475670 -0.936027 15 6 0 0.490707 -1.367177 0.889016 16 6 0 -3.929218 -0.766686 0.446889 17 6 0 -3.407851 -0.222497 -1.795839 18 6 0 2.654871 -0.936553 1.066535 19 6 0 -5.260996 -0.960843 0.140639 20 6 0 -4.735429 -0.407310 -2.156515 21 6 0 -3.275393 2.425755 1.441445 22 6 0 2.395060 -1.185996 2.386779 23 6 0 -5.638981 -0.773568 -1.176833 24 6 0 3.951072 -0.572954 0.484818 25 6 0 -2.963656 3.596880 -0.256606 26 6 0 5.120258 -0.544738 1.252200 27 6 0 4.025820 -0.245031 -0.872674 28 6 0 6.330431 -0.196309 0.684965 29 6 0 5.231484 0.104097 -1.451104 30 6 0 6.392586 0.130836 -0.673640 31 6 0 7.641050 0.489423 -1.264451 32 1 0 -1.520563 -1.988216 1.024428 33 1 0 -0.330037 1.111104 1.134354 34 1 0 -1.696939 0.379146 1.994453 35 1 0 -0.096418 -2.052534 -1.673582 36 1 0 -1.753609 -2.609457 -1.390724 37 1 0 -0.395717 -3.450325 -0.632492 38 1 0 -1.018345 1.250838 -1.305941 39 1 0 -2.679194 0.058468 -2.541336 40 1 0 -5.972368 -1.243617 0.900862 41 1 0 -5.069652 -0.271777 -3.174076 42 1 0 -3.644146 1.973927 2.347035 43 1 0 3.069484 -1.163990 3.225229 44 1 0 -3.084396 4.355380 -1.011612 45 1 0 5.089840 -0.802618 2.301293 46 1 0 3.122155 -0.267526 -1.463102 47 1 0 7.229060 -0.178280 1.284214 48 1 0 5.281114 0.357000 -2.500291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430260 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523478 4.239944 6.279072 0.000000 5 N 4.942828 3.365660 6.042354 2.975224 0.000000 6 N 2.557727 5.333825 8.665042 3.074930 4.849982 7 N 5.855513 4.485490 6.288277 2.842408 1.350076 8 N 7.009366 4.504774 5.882516 4.799317 2.183792 9 N 9.330046 12.813851 15.679086 9.464169 11.197457 10 C 3.789020 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122480 6.343440 2.384346 3.809184 12 C 3.545662 2.882186 6.362574 2.397776 1.444774 13 C 4.969492 2.361837 4.123801 2.411106 2.823412 14 C 3.953871 4.150702 6.362447 2.802368 4.992895 15 C 1.743993 4.155948 7.803420 2.978860 4.287860 16 C 5.207844 1.352592 3.580129 3.719357 3.281406 17 C 6.196311 3.606545 3.604776 2.741573 3.628415 18 C 2.534032 6.246713 9.919045 4.310992 5.655776 19 C 6.517455 2.334446 2.339707 4.849884 4.315248 20 C 7.349439 4.101414 2.349807 4.126778 4.587618 21 C 5.786436 3.392387 5.781439 4.212255 1.339309 22 C 1.710950 5.991565 10.102470 5.032072 5.786954 23 C 7.459578 3.584201 1.339588 4.976852 4.849607 24 C 3.972344 7.619386 11.063311 5.107033 6.651839 25 C 6.974175 4.992106 6.161875 4.057719 2.083613 26 C 4.695260 8.698734 12.363666 6.455015 7.739541 27 C 4.961882 8.047967 10.992278 4.852490 6.805774 28 C 6.066075 9.969950 13.456658 7.379933 8.786942 29 C 6.276551 9.405619 12.202978 6.021960 7.973702 30 C 6.749781 10.292081 13.387874 7.197627 8.895583 31 C 8.172931 11.679889 14.639778 8.425314 10.148578 32 H 2.789928 2.396230 6.055691 3.295273 4.034599 33 H 3.242054 3.870873 7.397706 2.523175 2.072585 34 H 3.183093 2.295499 6.430666 3.338914 2.055196 35 H 4.383781 4.981969 6.918670 2.504769 5.178041 36 H 4.821766 3.974745 5.431148 3.084277 5.112392 37 H 3.909434 4.677920 7.044331 3.827533 5.900461 38 H 5.133304 4.527332 6.308476 0.971594 2.521833 39 H 6.389702 4.478577 4.486996 2.327944 3.896572 40 H 6.934936 2.574047 2.602669 5.817251 4.982007 41 H 8.297135 5.180765 2.588447 4.749430 5.413329 42 H 5.647118 2.980991 5.845754 4.862683 2.124069 43 H 2.443400 6.794583 11.059112 6.061471 6.582279 44 H 7.928059 5.985924 6.572190 4.656734 3.121146 45 H 4.425356 8.665451 12.604226 6.935215 7.928539 46 H 4.888329 7.435100 10.071065 3.955021 6.192971 47 H 6.764524 10.821443 14.447257 8.406768 9.666801 48 H 7.096620 9.885348 12.317128 6.198055 8.322940 6 7 8 9 10 6 N 0.000000 7 N 5.196869 0.000000 8 N 7.020211 2.251859 0.000000 9 N 7.587844 10.899701 12.985567 0.000000 10 C 3.202604 2.956075 4.401440 10.332780 0.000000 11 C 2.478809 4.453131 5.824368 10.006181 1.553662 12 C 3.569069 2.419769 3.593870 10.412230 1.543442 13 C 4.633878 3.283413 4.146973 11.750761 1.526396 14 C 2.979970 5.376274 6.881314 10.008116 2.538849 15 C 1.294650 4.923411 6.453340 8.843723 2.525640 16 C 5.502632 4.074010 4.242198 12.867459 2.558222 17 C 5.432867 3.604969 4.521727 12.105140 2.540123 18 C 1.375530 6.057561 7.807878 6.845225 4.386988 19 C 6.824590 4.961424 4.703393 14.151168 3.846314 20 C 6.767746 4.572169 4.958241 13.449880 3.829258 21 C 6.074601 2.197277 1.320427 12.458068 3.520215 22 C 2.308910 6.449974 7.897883 7.754129 4.738851 23 C 7.344028 5.144960 5.023184 14.389957 4.310597 24 C 2.447435 6.825147 8.736455 5.378925 5.500112 25 C 6.502242 1.320401 1.351911 12.047885 4.057653 26 C 3.733357 7.962946 9.781463 4.820108 6.772088 27 C 2.818190 6.717556 8.812274 4.821393 5.579946 28 C 4.863639 8.856541 10.763723 3.501652 7.873688 29 C 4.199519 7.751315 9.887955 3.502529 6.870920 30 C 5.054202 8.765537 10.816625 2.586377 7.920896 31 C 6.446895 9.916324 11.992739 1.159385 9.239880 32 H 3.318489 4.918604 5.905949 10.903431 2.133194 33 H 3.005822 2.714001 4.196863 9.441229 2.149738 34 H 3.967092 3.295058 3.911308 11.014237 2.193989 35 H 2.723918 5.314274 7.082703 9.199345 2.808059 36 H 4.011816 5.450748 6.766588 10.952959 2.749577 37 H 3.221159 6.383587 7.831416 10.052922 3.485283 38 H 3.783595 2.023951 4.125051 9.695246 1.926941 39 H 5.189708 3.555164 4.896728 11.385656 2.706321 40 H 7.566462 5.763450 5.183448 15.002331 4.704787 41 H 7.498225 5.181112 5.599320 13.839541 4.699082 42 H 6.377476 3.221550 2.147887 13.017142 3.914278 43 H 3.348119 7.279119 8.621781 7.725361 5.746817 44 H 7.233313 2.096517 2.143750 12.294037 4.891554 45 H 4.093858 8.312156 9.965556 5.620250 7.048639 46 H 2.435371 6.021690 8.175237 5.638785 4.817241 47 H 5.827336 9.777650 11.616688 3.482228 8.843060 48 H 4.826260 7.940482 10.142271 3.483925 7.210561 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889888 3.056804 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167486 3.064725 1.389845 3.846009 4.482388 17 C 3.535976 3.650485 1.392163 3.571553 4.870061 18 C 3.659461 4.392093 5.858620 4.258252 2.213720 19 C 4.437391 4.369081 2.443070 4.857133 5.814401 20 C 4.710032 4.805342 2.431540 4.633009 6.124468 21 C 4.792800 2.523592 3.431254 5.994658 5.373548 22 C 3.902227 4.469664 6.135493 4.769059 2.429543 23 C 5.049239 5.067671 2.784220 5.160259 6.495628 24 C 4.918049 5.531495 6.989416 5.287768 3.573274 25 C 5.581919 3.463282 3.999575 6.491099 6.155237 26 C 6.147017 6.637404 8.274609 6.576698 4.716042 27 C 5.189021 5.829544 7.006394 5.292732 4.106066 28 C 7.332579 7.778742 9.374326 7.634698 5.959441 29 C 6.546996 7.099522 8.271465 6.555918 5.487784 30 C 7.508750 7.985203 9.377559 7.629887 6.286343 31 C 8.880338 9.313602 10.674621 8.927705 7.694919 32 H 1.090598 2.804998 2.629299 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165101 2.622153 34 H 2.715320 1.085590 2.893387 4.194100 3.009556 35 H 2.152047 4.156548 3.521498 1.086941 2.716862 36 H 2.163905 4.222396 2.681852 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727681 38 H 3.217063 2.425611 2.680739 3.752821 3.734846 39 H 3.713649 3.897885 2.124422 3.553960 4.883447 40 H 5.155268 5.039738 3.415726 5.649831 6.464267 41 H 5.584776 5.718850 3.413953 5.321948 6.973250 42 H 4.943215 2.859523 3.755240 6.230422 5.512332 43 H 4.933972 5.326181 7.128824 5.814199 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010092 45 H 6.334667 6.778338 8.536368 6.903465 4.844097 46 H 4.532830 5.264234 6.169605 4.508843 3.696783 47 H 8.270929 8.662828 10.352206 8.616732 6.853835 48 H 7.006266 7.557942 8.525003 6.865058 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615365 6.742378 0.000000 19 C 1.380260 2.780153 7.969870 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407096 4.184589 6.827423 4.135669 4.806587 22 C 6.628385 7.217783 1.368491 7.981919 8.490686 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882762 7.712195 1.466539 9.226652 9.080715 25 C 4.524149 4.141761 7.339658 5.119415 4.773088 26 C 9.087948 9.062175 2.503222 10.448882 10.429420 27 C 8.080594 7.490807 2.473506 9.369319 8.856301 28 C 10.278249 10.049338 3.768726 11.629358 11.426802 29 C 9.395696 8.652376 3.749719 10.665828 10.004924 30 C 10.421169 9.870802 4.258878 11.732893 11.239273 31 C 11.763401 11.084557 5.685849 13.059109 12.440947 32 H 2.761758 3.825379 4.306045 3.978369 4.790932 33 H 4.117379 4.453926 3.620383 5.440109 5.704637 34 H 2.948043 4.201846 4.640080 4.234938 5.203987 35 H 4.565102 3.785442 4.040204 5.581761 4.945747 36 H 3.392035 2.932271 5.317089 4.167105 3.785121 37 H 4.566466 4.565655 4.302538 5.519619 5.515043 38 H 3.951708 2.849641 4.889361 4.998421 4.158082 39 H 3.342593 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634292 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347055 4.695052 7.056075 4.011890 5.209909 43 H 7.540481 8.249448 2.209884 8.885542 9.510647 44 H 5.392263 4.655812 8.078517 5.858967 5.169132 45 H 9.207797 9.451655 2.733430 10.575125 10.796493 46 H 7.322506 6.538633 2.658010 8.563288 7.889360 47 H 11.205111 11.073958 4.641720 12.566689 12.451509 48 H 9.735438 8.736714 4.614399 10.947479 10.051542 21 22 23 24 25 21 C 0.000000 22 C 6.789141 0.000000 23 C 4.762099 8.798593 0.000000 24 C 7.882207 2.532677 9.735011 0.000000 25 C 2.086167 7.653707 5.206246 8.108680 0.000000 26 C 8.907670 3.020792 11.032397 1.398810 9.207560 27 C 8.111470 3.764150 9.684020 1.398536 7.999537 28 C 9.985957 4.400318 12.127091 2.417286 10.082405 29 C 9.280296 4.943581 10.909287 2.417777 8.988141 30 C 10.159235 5.203886 12.075999 2.792550 9.986323 31 C 11.412273 6.607490 13.340242 4.219541 11.096478 32 H 4.768277 4.222755 4.825172 5.677405 5.909049 33 H 3.240021 3.777749 6.089209 4.646056 3.879408 34 H 2.643093 4.398641 5.188979 5.923303 4.126216 35 H 6.313821 4.841991 5.709862 4.819753 6.491899 36 H 5.974141 5.788543 4.302599 6.341008 6.424100 37 H 6.864551 4.693785 5.912120 5.331249 7.509907 38 H 3.744706 5.587994 5.046302 5.588215 3.223236 39 H 4.671407 7.182135 3.363702 7.315513 4.221524 40 H 4.585869 8.498537 2.156133 9.954775 5.815711 41 H 5.639067 9.353119 2.136565 9.739182 5.283309 42 H 1.077135 6.816062 4.893438 8.224463 3.142609 43 H 7.505039 1.076258 9.765651 2.938771 8.437289 44 H 3.126886 8.501784 5.732303 8.719265 1.077002 45 H 9.007711 2.723257 11.278555 2.156182 9.526660 46 H 7.524544 4.024157 8.780406 2.138874 7.309334 47 H 10.823550 5.059516 13.114786 3.397059 10.978043 48 H 9.645249 5.881633 11.057947 3.397749 9.138226 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382063 2.420892 0.000000 30 C 2.405011 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447309 1.426991 32 H 6.799707 6.115558 8.060042 7.489738 8.366107 33 H 5.697492 4.984049 6.802434 6.215237 7.030180 34 H 6.919442 6.431172 8.153807 7.742775 8.521783 35 H 6.168254 4.571801 7.093144 5.752138 6.919115 36 H 7.648409 6.265834 8.688122 7.493901 8.624610 37 H 6.513101 5.466405 7.587185 6.705925 7.675120 38 H 6.888442 5.279105 7.749997 6.355821 7.521710 39 H 8.694034 6.916195 9.573258 7.985582 9.262328 40 H 11.120172 10.203253 12.349184 11.527115 12.540346 41 H 11.113087 9.382152 12.035771 10.450996 11.738704 42 H 9.184613 8.609220 10.342369 9.833562 10.642249 43 H 2.912385 4.307188 4.245365 5.305693 5.284010 44 H 9.821015 8.469843 10.594112 9.349889 10.381435 45 H 1.080751 3.393687 2.125840 3.862989 3.379158 46 H 3.382621 1.079686 3.861644 2.141849 3.387870 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347393 3.321930 0.000000 34 H 9.890938 2.564461 1.773120 0.000000 35 H 8.154590 3.051489 4.236471 4.682864 0.000000 36 H 9.893362 2.504638 4.716476 4.516014 1.771004 37 H 8.972771 2.479602 4.892105 4.822745 1.768409 38 H 8.692905 4.021730 2.539357 3.480365 3.449258 39 H 10.407862 4.271536 4.487458 4.651994 3.446747 40 H 13.893062 4.515337 6.118426 4.701978 6.465981 41 H 12.875870 5.759308 6.552776 6.205851 5.491415 42 H 11.941618 4.685880 3.632958 2.541507 6.705529 43 H 6.617417 5.156686 4.593969 5.158960 5.900067 44 H 11.403716 6.843408 4.766234 5.174157 7.101237 45 H 4.570839 6.836187 5.865079 6.895730 6.652758 46 H 4.586158 5.541066 4.534867 5.966283 3.686430 47 H 2.666694 8.938639 7.669740 8.971545 8.119360 48 H 2.667234 8.011647 6.727877 8.300388 5.950391 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930608 4.789795 0.000000 39 H 3.049335 4.601042 2.388800 0.000000 40 H 4.991475 6.190297 5.969475 4.938538 0.000000 41 H 4.431843 6.197458 4.713955 2.494737 4.285381 42 H 6.209057 6.989448 4.556525 5.338191 4.226656 43 H 6.830712 5.667182 6.563021 8.233771 9.336173 44 H 7.100962 8.264487 3.740771 4.579049 6.583821 45 H 7.983010 6.760827 7.385036 9.195130 11.159218 46 H 5.409525 4.816176 4.412921 5.909696 9.447298 47 H 9.682679 8.515707 8.761905 10.623765 13.249891 48 H 7.714812 7.085959 6.473686 7.966009 11.864682 41 42 43 44 45 41 H 0.000000 42 H 6.128451 0.000000 43 H 10.391953 7.462612 0.000000 44 H 5.479787 4.155134 9.288945 0.000000 45 H 11.553214 9.164814 2.250796 10.217554 0.000000 46 H 8.368581 8.082332 4.773559 7.752185 4.281212 47 H 13.082179 11.134999 4.694809 11.497489 2.449594 48 H 10.391713 10.284517 6.323472 9.390685 4.943330 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897521 0.0621768 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1218444037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0820218193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 474. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000678 -0.000003352 -0.000002121 2 9 0.000000440 -0.000003645 -0.000000888 3 9 0.000000182 -0.000000250 -0.000000803 4 8 -0.000000164 0.000001406 0.000000572 5 7 -0.000000686 -0.000001847 0.000002832 6 7 0.000000373 0.000000241 -0.000001428 7 7 -0.000001041 -0.000000018 0.000004079 8 7 -0.000001241 -0.000002301 0.000005147 9 7 -0.000000401 0.000005319 0.000000735 10 6 0.000000026 -0.000000373 0.000000015 11 6 0.000000509 -0.000000632 -0.000001996 12 6 -0.000000175 -0.000002060 0.000001382 13 6 0.000000165 -0.000000301 -0.000000340 14 6 0.000000751 0.000001043 -0.000003245 15 6 0.000000404 -0.000001098 -0.000001748 16 6 0.000000285 -0.000001946 -0.000000668 17 6 -0.000000140 0.000001354 -0.000000063 18 6 0.000000453 -0.000000611 -0.000001211 19 6 0.000000108 -0.000002002 -0.000000964 20 6 0.000000019 0.000001393 -0.000000119 21 6 -0.000000751 -0.000003127 0.000003809 22 6 0.000000461 -0.000002497 -0.000001668 23 6 0.000000258 -0.000000251 -0.000000629 24 6 0.000000169 0.000000649 -0.000000864 25 6 -0.000001086 -0.000000860 0.000005226 26 6 0.000000191 -0.000000003 -0.000000911 27 6 -0.000000029 0.000002542 -0.000000394 28 6 0.000000017 0.000001165 -0.000000373 29 6 -0.000000190 0.000003753 -0.000000071 30 6 -0.000000108 0.000003095 -0.000000075 31 6 -0.000000186 0.000004366 0.000000342 32 1 0.000000676 -0.000001931 -0.000002502 33 1 -0.000000341 -0.000001692 0.000001698 34 1 -0.000000089 -0.000003348 0.000000804 35 1 0.000000552 0.000002279 -0.000002703 36 1 0.000000758 0.000001329 -0.000003388 37 1 0.000001093 0.000000736 -0.000004629 38 1 -0.000000543 0.000001493 0.000001948 39 1 -0.000000221 0.000002618 0.000000402 40 1 0.000000453 -0.000003276 -0.000001222 41 1 -0.000000119 0.000002694 0.000000083 42 1 -0.000000610 -0.000004498 0.000003147 43 1 0.000000511 -0.000003439 -0.000001673 44 1 -0.000001582 0.000000370 0.000006375 45 1 0.000000379 -0.000001454 -0.000001280 46 1 -0.000000027 0.000003065 -0.000000427 47 1 0.000000112 0.000000665 -0.000000502 48 1 -0.000000294 0.000005235 0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006375 RMS 0.000001917 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 0.000000044 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 63 DE= -3.77D-11 DEPred=-5.94D-12 R= 6.35D+00 Trust test= 6.35D+00 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00136 0.00225 0.00299 0.00346 0.00636 Eigenvalues --- 0.00750 0.00987 0.01375 0.01435 0.01599 Eigenvalues --- 0.01807 0.01885 0.01938 0.02113 0.02121 Eigenvalues --- 0.02180 0.02186 0.02201 0.02226 0.02236 Eigenvalues --- 0.02239 0.02245 0.02256 0.02279 0.02288 Eigenvalues --- 0.02315 0.02319 0.02322 0.02335 0.02464 Eigenvalues --- 0.02521 0.02548 0.03181 0.03279 0.04010 Eigenvalues --- 0.04741 0.04921 0.05224 0.05597 0.05671 Eigenvalues --- 0.05753 0.05779 0.06012 0.06453 0.06607 Eigenvalues --- 0.07805 0.08288 0.08697 0.09363 0.12453 Eigenvalues --- 0.14731 0.15379 0.15626 0.15981 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16021 Eigenvalues --- 0.16030 0.16054 0.16126 0.16684 0.17322 Eigenvalues --- 0.18594 0.19513 0.20797 0.21957 0.22215 Eigenvalues --- 0.22805 0.23066 0.23232 0.24055 0.24083 Eigenvalues --- 0.24417 0.24734 0.24899 0.25027 0.25106 Eigenvalues --- 0.25245 0.25896 0.26021 0.27286 0.27814 Eigenvalues --- 0.29001 0.29429 0.29780 0.31376 0.32059 Eigenvalues --- 0.32912 0.33326 0.34244 0.34936 0.34960 Eigenvalues --- 0.35050 0.35093 0.35359 0.35466 0.35922 Eigenvalues --- 0.35939 0.35982 0.35995 0.36051 0.36095 Eigenvalues --- 0.36145 0.36259 0.36448 0.36555 0.36598 Eigenvalues --- 0.37515 0.41725 0.42478 0.42967 0.43452 Eigenvalues --- 0.43764 0.45308 0.45921 0.46328 0.46669 Eigenvalues --- 0.47219 0.47402 0.48047 0.48179 0.48477 Eigenvalues --- 0.48819 0.49547 0.49865 0.51566 0.52615 Eigenvalues --- 0.53718 0.53861 0.56360 0.57657 0.62004 Eigenvalues --- 0.65293 0.66943 1.29382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.50287906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36491968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53145 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 0.00000 0.00000 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0.00000 -0.00001 -0.00001 -3.13887 D102 0.00940 -0.00000 0.00000 -0.00001 -0.00001 0.00939 D103 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 -0.00001 -0.00001 -3.13206 D105 3.13976 0.00000 0.00000 0.00001 0.00001 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13306 -0.00000 0.00000 0.00001 0.00001 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000480 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-3.047386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573137 2.602393 2 9 0 -3.555968 -0.942300 1.735032 3 9 0 -6.925332 -0.954865 -1.503827 4 8 0 -0.782271 0.312704 -1.216017 5 7 0 -2.180298 1.986193 0.808066 6 7 0 1.562390 -1.045272 0.237838 7 7 0 -1.971446 2.726884 -0.301196 8 7 0 -3.793208 3.458413 0.801944 9 7 0 8.655595 0.780355 -1.744317 10 6 0 -1.502351 -0.185892 -0.116559 11 6 0 -0.864618 -1.548200 0.272389 12 6 0 -1.373816 0.812791 1.053194 13 6 0 -2.968283 -0.396079 -0.486351 14 6 0 -0.773464 -2.475634 -0.936046 15 6 0 0.490715 -1.367153 0.889009 16 6 0 -3.929217 -0.766718 0.446870 17 6 0 -3.407845 -0.222454 -1.795838 18 6 0 2.654879 -0.936530 1.066528 19 6 0 -5.260991 -0.960884 0.140608 20 6 0 -4.735420 -0.407273 -2.156527 21 6 0 -3.275449 2.425722 1.441477 22 6 0 2.395062 -1.185948 2.386775 23 6 0 -5.638972 -0.773573 -1.176861 24 6 0 3.951084 -0.572952 0.484807 25 6 0 -2.963696 3.596887 -0.256544 26 6 0 5.120252 -0.544633 1.252215 27 6 0 4.025858 -0.245156 -0.872714 28 6 0 6.330430 -0.196232 0.684974 29 6 0 5.231528 0.103944 -1.451149 30 6 0 6.392611 0.130782 -0.673661 31 6 0 7.641081 0.489340 -1.264476 32 1 0 -1.520549 -1.988213 1.024417 33 1 0 -0.330069 1.111113 1.134403 34 1 0 -1.696973 0.379126 1.994475 35 1 0 -0.096413 -2.052480 -1.673599 36 1 0 -1.753596 -2.609426 -1.390740 37 1 0 -0.395690 -3.450288 -0.632526 38 1 0 -1.018349 1.250885 -1.305894 39 1 0 -2.679189 0.058544 -2.541324 40 1 0 -5.972363 -1.243691 0.900819 41 1 0 -5.069639 -0.271713 -3.174085 42 1 0 -3.644213 1.973872 2.347051 43 1 0 3.069484 -1.163935 3.225226 44 1 0 -3.084431 4.355401 -1.011536 45 1 0 5.089816 -0.802407 2.301333 46 1 0 3.122208 -0.267726 -1.463162 47 1 0 7.229044 -0.178123 1.284245 48 1 0 5.281177 0.356746 -2.500360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430253 0.000000 3 F 8.720037 4.673648 0.000000 4 O 4.523449 4.239944 6.279074 0.000000 5 N 4.942794 3.365680 6.042352 2.975224 0.000000 6 N 2.557727 5.333833 8.665044 3.074935 4.850016 7 N 5.855471 4.485515 6.288289 2.842411 1.350076 8 N 7.009337 4.504798 5.882500 4.799312 2.183792 9 N 9.330047 12.813886 15.679098 9.464201 11.197557 10 C 3.789001 2.866686 5.650182 1.405675 2.456115 11 C 2.830615 3.122468 6.343442 2.384344 3.809186 12 C 3.545629 2.882193 6.362570 2.397776 1.444775 13 C 4.969483 2.361837 4.123801 2.411107 2.823412 14 C 3.953886 4.150675 6.362437 2.802373 4.992896 15 C 1.743993 4.155947 7.803422 2.978850 4.287866 16 C 5.207839 1.352592 3.580129 3.719357 3.281417 17 C 6.196305 3.606545 3.604776 2.741574 3.628403 18 C 2.534033 6.246724 9.919048 4.310986 5.655798 19 C 6.517455 2.334447 2.339708 4.849886 4.315256 20 C 7.349437 4.101414 2.349807 4.126780 4.587607 21 C 5.786412 3.392409 5.781421 4.212250 1.339309 22 C 1.710950 5.991568 10.102472 5.032049 5.786944 23 C 7.459578 3.584201 1.339589 4.976854 4.849605 24 C 3.972344 7.619404 11.063316 5.107038 6.651885 25 C 6.974137 4.992132 6.161877 4.057716 2.083613 26 C 4.695259 8.698738 12.363662 6.454995 7.739534 27 C 4.961884 8.048007 10.992295 4.852542 6.805903 28 C 6.066075 9.969960 13.456657 7.379926 8.786958 29 C 6.276553 9.405661 12.202996 6.022013 7.973838 30 C 6.749782 10.292110 13.387884 7.197651 8.895664 31 C 8.172933 11.679921 14.639789 8.425343 10.148670 32 H 2.789931 2.396213 6.055700 3.295273 4.034598 33 H 3.242007 3.870876 7.397704 2.523176 2.072585 34 H 3.183073 2.295504 6.430660 3.338915 2.055196 35 H 4.383795 4.981946 6.918650 2.504771 5.178042 36 H 4.821777 3.974709 5.431134 3.084291 5.112391 37 H 3.909461 4.677894 7.044326 3.827534 5.900463 38 H 5.133265 4.527340 6.308484 0.971594 2.521831 39 H 6.389695 4.478577 4.486996 2.327947 3.896555 40 H 6.934937 2.574047 2.602670 5.817252 4.982018 41 H 8.297134 5.180765 2.588447 4.749432 5.413313 42 H 5.647103 2.981008 5.845725 4.862679 2.124069 43 H 2.443398 6.794587 11.059114 6.061446 6.582263 44 H 7.928019 5.985951 6.572199 4.656732 3.121146 45 H 4.425355 8.665439 12.604216 6.935173 7.928473 46 H 4.888335 7.435155 10.071092 3.955115 6.193158 47 H 6.764522 10.821444 14.447250 8.406746 9.666785 48 H 7.096623 9.885403 12.317153 6.198134 8.323124 6 7 8 9 10 6 N 0.000000 7 N 5.196895 0.000000 8 N 7.020244 2.251859 0.000000 9 N 7.587846 10.899797 12.985690 0.000000 10 C 3.202618 2.956080 4.401436 10.332816 0.000000 11 C 2.478809 4.453135 5.824366 10.006184 1.553662 12 C 3.569104 2.419770 3.593870 10.412310 1.543442 13 C 4.633886 3.283423 4.146965 11.750788 1.526396 14 C 2.979958 5.376280 6.881307 10.008092 2.538848 15 C 1.294650 4.923410 6.453345 8.843725 2.525639 16 C 5.502639 4.074030 4.242205 12.867487 2.558220 17 C 5.432873 3.604967 4.521699 12.105159 2.540123 18 C 1.375531 6.057570 7.807904 6.845227 4.386994 19 C 6.824595 4.961444 4.703396 14.151192 3.846313 20 C 6.767750 4.572170 4.958210 13.449894 3.829258 21 C 6.074638 2.197277 1.320427 12.458183 3.520211 22 C 2.308909 6.449949 7.897878 7.754130 4.738842 23 C 7.344031 5.144971 5.023168 14.389973 4.310596 24 C 2.447436 6.825180 8.736507 5.378927 5.500128 25 C 6.502269 1.320400 1.351912 12.047997 4.057653 26 C 3.733361 7.962920 9.781457 4.820108 6.772082 27 C 2.818188 6.717686 8.812417 4.821393 5.579997 28 C 4.863642 8.856540 10.763744 3.501652 7.873692 29 C 4.199518 7.751455 9.888112 3.502530 6.870972 30 C 5.054204 8.765611 10.816721 2.586377 7.920926 31 C 6.446897 9.916411 11.992851 1.159385 9.239914 32 H 3.318487 4.918607 5.905947 10.903429 2.133194 33 H 3.005866 2.713997 4.196865 9.441324 2.149738 34 H 3.967131 3.295058 3.911309 11.014319 2.193989 35 H 2.723911 5.314279 7.082694 9.199326 2.808057 36 H 4.011809 5.450759 6.766577 10.952940 2.749578 37 H 3.221135 6.383592 7.831410 10.052869 3.485283 38 H 3.783604 2.023953 4.125046 9.695298 1.926942 39 H 5.189715 3.555153 4.896692 11.385673 2.706323 40 H 7.566467 5.763475 5.183461 15.002355 4.704786 41 H 7.498228 5.181107 5.599279 13.839549 4.699083 42 H 6.377517 3.221550 2.147886 13.017260 3.914273 43 H 3.348119 7.279087 8.621772 7.725364 5.746805 44 H 7.233336 2.096517 2.143750 12.294150 4.891555 45 H 4.093865 8.312068 9.965484 5.620249 7.048613 46 H 2.435367 6.021891 8.175439 5.638784 4.817321 47 H 5.827340 9.777613 11.616671 3.482228 8.843052 48 H 4.826257 7.940681 10.142486 3.483927 7.210631 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526027 3.889889 3.056797 0.000000 15 C 1.499975 2.873254 3.846982 2.481472 0.000000 16 C 3.167480 3.064727 1.389845 3.845989 4.482389 17 C 3.535983 3.650479 1.392163 3.571559 4.870063 18 C 3.659461 4.392116 5.858624 4.258249 2.213721 19 C 4.437387 4.369081 2.443070 4.857114 5.814403 20 C 4.710038 4.805335 2.431539 4.633011 6.124471 21 C 4.792800 2.523592 3.431244 5.994651 5.373557 22 C 3.902226 4.469657 6.135489 4.769066 2.429543 23 C 5.049240 5.067667 2.784220 5.160249 6.495630 24 C 4.918050 5.531538 6.989426 5.287757 3.573275 25 C 5.581919 3.463282 3.999577 6.491098 6.155237 26 C 6.147021 6.637403 8.274604 6.576711 4.716044 27 C 5.189020 5.829652 7.006430 5.292686 4.106066 28 C 7.332582 7.778761 9.374328 7.634703 5.959444 29 C 6.546996 7.099632 8.271503 6.555874 5.487785 30 C 7.508752 7.985271 9.377580 7.629868 6.286345 31 C 8.880340 9.313677 10.674646 8.927682 7.694921 32 H 1.090598 2.804993 2.629305 2.153864 2.109321 33 H 2.846183 1.088576 3.443639 4.165107 2.622157 34 H 2.715323 1.085590 2.893384 4.194101 3.009573 35 H 2.152048 4.156554 3.521485 1.086941 2.716865 36 H 2.163905 4.222395 2.681844 1.088718 3.431826 37 H 2.157940 4.687454 3.995972 1.088480 2.727679 38 H 3.217062 2.425609 2.680744 3.752826 3.734836 39 H 3.713661 3.897877 2.124422 3.553978 4.883450 40 H 5.155261 5.039740 3.415726 5.649807 6.464268 41 H 5.584784 5.718841 3.413953 5.321955 6.973253 42 H 4.943213 2.859524 3.755225 6.230412 5.512346 43 H 4.933971 5.326170 7.128818 5.814206 3.485579 44 H 6.436500 4.442904 4.781827 7.211748 7.010090 45 H 6.334674 6.778292 8.536348 6.903503 4.844102 46 H 4.532829 5.264390 6.169661 4.508766 3.696783 47 H 8.270933 8.662822 10.352198 8.616750 6.853838 48 H 7.006265 7.558085 8.525055 6.864992 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615372 6.742379 0.000000 19 C 1.380261 2.780153 7.969876 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407099 4.184563 6.827453 4.135667 4.806559 22 C 6.628386 7.217778 1.368491 7.981922 8.490683 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882775 7.712201 1.466539 9.226662 9.080719 25 C 4.524165 4.141746 7.339671 5.119431 4.773074 26 C 9.087947 9.062167 2.503223 10.448882 10.429413 27 C 8.080628 7.490835 2.473507 9.369346 8.856322 28 C 10.278255 10.049335 3.768727 11.629363 11.426798 29 C 9.395732 8.652405 3.749720 10.665857 10.004946 30 C 10.421192 9.870816 4.258879 11.732912 11.239282 31 C 11.763426 11.084574 5.685850 13.059130 12.440959 32 H 2.761755 3.825393 4.306044 3.978370 4.790947 33 H 4.117380 4.453922 3.620410 5.440110 5.704633 34 H 2.948042 4.201840 4.640114 4.234935 5.203979 35 H 4.565081 3.785435 4.040205 5.581737 4.945736 36 H 3.392008 2.932283 5.317086 4.167078 3.785126 37 H 4.566450 4.565664 4.302527 5.519603 5.515050 38 H 3.951716 2.849643 4.889353 4.998430 4.158087 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146630 3.858968 8.634299 1.078866 3.402497 41 H 3.828434 2.159525 8.837022 3.390982 1.079585 42 H 3.347050 4.695023 7.056114 4.011877 5.209875 43 H 7.540482 8.249441 2.209885 8.885546 9.510643 44 H 5.392282 4.655801 8.078525 5.858987 5.169123 45 H 9.207782 9.451635 2.733431 10.575115 10.796476 46 H 7.322556 6.538679 2.658012 8.563328 7.889395 47 H 11.205108 11.073947 4.641720 12.566686 12.451499 48 H 9.735486 8.736757 4.614400 10.947518 10.051575 21 22 23 24 25 21 C 0.000000 22 C 6.789142 0.000000 23 C 4.762081 8.798594 0.000000 24 C 7.882262 2.532677 9.735017 0.000000 25 C 2.086167 7.653688 5.206247 8.108720 0.000000 26 C 8.907672 3.020790 11.032393 1.398810 9.207537 27 C 8.111605 3.764153 9.684041 1.398536 7.999676 28 C 9.985983 4.400317 12.127091 2.417286 10.082410 29 C 9.280442 4.943584 10.909309 2.417778 8.988294 30 C 10.159328 5.203887 12.076011 2.792551 9.986408 31 C 11.412379 6.607491 13.340256 4.219542 11.096579 32 H 4.768274 4.222755 4.825181 5.677404 5.909050 33 H 3.240024 3.777733 6.089206 4.646109 3.879406 34 H 2.643094 4.398649 5.188973 5.923353 4.126216 35 H 6.313815 4.842001 5.709843 4.819747 6.491895 36 H 5.974128 5.788548 4.302585 6.341000 6.424101 37 H 6.864546 4.693795 5.912115 5.331223 7.509906 38 H 3.744701 5.587964 5.046309 5.588225 3.223233 39 H 4.671377 7.182127 3.363702 7.315516 4.221497 40 H 4.585875 8.498542 2.156134 9.954786 5.815734 41 H 5.639032 9.353115 2.136565 9.739183 5.283286 42 H 1.077135 6.816076 4.893411 8.224525 3.142609 43 H 7.505037 1.076257 9.765652 2.938772 8.437264 44 H 3.126886 8.501759 5.732311 8.719299 1.077002 45 H 9.007653 2.723252 11.278543 2.156183 9.526571 46 H 7.524733 4.024163 8.780440 2.138874 7.309541 47 H 10.823544 5.059512 13.114779 3.397059 10.978008 48 H 9.645443 5.881637 11.057979 3.397750 9.138443 26 27 28 29 30 26 C 0.000000 27 C 2.408880 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799710 6.115552 8.060044 7.489733 8.366105 33 H 5.697488 4.984183 6.802455 6.215371 7.030262 34 H 6.919454 6.431275 8.153836 7.742880 8.521854 35 H 6.168272 4.571756 7.093155 5.752096 6.919101 36 H 7.648423 6.265797 8.688129 7.493863 8.624595 37 H 6.513117 5.466319 7.587186 6.705840 7.675076 38 H 6.888412 5.279186 7.749985 6.355905 7.521747 39 H 8.694023 6.916223 9.573252 7.985611 9.262340 40 H 11.120174 10.203279 12.349190 11.527144 12.540365 41 H 11.113077 9.382168 12.035764 10.451013 11.738709 42 H 9.184627 8.609353 10.342406 9.833704 10.642346 43 H 2.912380 4.307194 4.245362 5.305699 5.284013 44 H 9.820984 8.469982 10.594108 9.350044 10.381517 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861643 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141808 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762826 0.000000 33 H 8.347483 3.321922 0.000000 34 H 9.891015 2.564456 1.773120 0.000000 35 H 8.154573 3.051489 4.236484 4.682870 0.000000 36 H 9.893345 2.504636 4.716481 4.516009 1.771004 37 H 8.972721 2.479603 4.892109 4.822747 1.768408 38 H 8.692951 4.021730 2.539353 3.480364 3.449260 39 H 10.407877 4.271554 4.487453 4.651988 3.446752 40 H 13.893084 4.515334 6.118427 4.701976 6.465954 41 H 12.875877 5.759325 6.552771 6.205843 5.491408 42 H 11.941727 4.685875 3.632962 2.541509 6.705522 43 H 6.617420 5.156685 4.593947 5.158964 5.900077 44 H 11.403816 6.843411 4.766232 5.174157 7.101234 45 H 4.570838 6.836196 5.865018 6.895700 6.652800 46 H 4.586157 5.541058 4.535059 5.966422 3.686347 47 H 2.666694 8.938642 7.669731 8.971552 8.119383 48 H 2.667235 8.011639 6.728050 8.300519 5.950326 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930623 4.789798 0.000000 39 H 3.049366 4.601063 2.388798 0.000000 40 H 4.991440 6.190275 5.969485 4.938538 0.000000 41 H 4.431857 6.197472 4.713958 2.494736 4.285381 42 H 6.209037 6.989441 4.556521 5.338161 4.226651 43 H 6.830717 5.667195 6.562986 8.233760 9.336179 44 H 7.100967 8.264488 3.740770 4.579023 6.583850 45 H 7.983045 6.760886 7.384969 9.195107 11.159210 46 H 5.409462 4.816043 4.413063 5.909746 9.447335 47 H 9.682697 8.515730 8.761870 10.623750 13.249891 48 H 7.714756 7.085840 6.473813 7.966054 11.864720 41 42 43 44 45 41 H 0.000000 42 H 6.128412 0.000000 43 H 10.391948 7.462624 0.000000 44 H 5.479768 4.155134 9.288913 0.000000 45 H 11.553197 9.164773 2.250782 10.217455 0.000000 46 H 8.368610 8.082508 4.773569 7.752396 4.281213 47 H 13.082166 11.135006 4.694803 11.497444 2.449591 48 H 10.391739 10.284701 6.323479 9.390912 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475255 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897533 0.0621763 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1205181576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0806955717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000005 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 807 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 3.70D-15 for 1294 810. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 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 0.000000484 -0.000003342 -0.000002142 2 9 0.000000217 -0.000003594 -0.000000982 3 9 0.000000363 -0.000000235 -0.000000727 4 8 -0.000000309 0.000001563 0.000000651 5 7 -0.000000380 -0.000001911 0.000002934 6 7 0.000000345 0.000000129 -0.000001303 7 7 -0.000001135 -0.000000651 0.000003841 8 7 -0.000000876 -0.000002379 0.000005152 9 7 -0.000000450 0.000005336 0.000000723 10 6 0.000000098 -0.000000274 -0.000000122 11 6 0.000000516 -0.000000669 -0.000001853 12 6 -0.000000226 -0.000001553 0.000001485 13 6 -0.000000035 -0.000000282 -0.000000302 14 6 0.000000732 0.000000892 -0.000003326 15 6 0.000000587 -0.000001056 -0.000001758 16 6 0.000000102 -0.000001963 -0.000000589 17 6 -0.000000028 0.000001314 0.000000068 18 6 0.000000101 -0.000000538 -0.000001292 19 6 0.000000599 -0.000001927 -0.000000739 20 6 -0.000000021 0.000001355 -0.000000108 21 6 -0.000000911 -0.000003235 0.000003695 22 6 0.000000673 -0.000002587 -0.000001615 23 6 -0.000000094 -0.000000263 -0.000000885 24 6 0.000000347 0.000000639 -0.000000819 25 6 -0.000001391 -0.000000435 0.000005469 26 6 0.000000300 -0.000000001 -0.000000950 27 6 0.000000020 0.000002660 -0.000000713 28 6 -0.000000025 0.000001131 -0.000000481 29 6 -0.000000175 0.000003752 0.000000182 30 6 -0.000000076 0.000003106 -0.000000143 31 6 -0.000000287 0.000004320 0.000000470 32 1 0.000000710 -0.000001982 -0.000002540 33 1 -0.000000352 -0.000001674 0.000001749 34 1 -0.000000029 -0.000003437 0.000000614 35 1 0.000000583 0.000002335 -0.000002705 36 1 0.000000783 0.000001347 -0.000003361 37 1 0.000001083 0.000000770 -0.000004634 38 1 -0.000000546 0.000001392 0.000001944 39 1 -0.000000146 0.000002629 0.000000398 40 1 0.000000404 -0.000003263 -0.000001255 41 1 -0.000000162 0.000002690 0.000000036 42 1 -0.000000622 -0.000004527 0.000003068 43 1 0.000000602 -0.000003431 -0.000001678 44 1 -0.000001524 0.000000348 0.000006335 45 1 0.000000332 -0.000001517 -0.000001228 46 1 -0.000000007 0.000003095 -0.000000347 47 1 0.000000117 0.000000648 -0.000000537 48 1 -0.000000290 0.000005274 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006335 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000080 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= 4.64D-11 DEPred=-3.05D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00150 0.00243 0.00310 0.00348 0.00637 Eigenvalues --- 0.00746 0.00989 0.01366 0.01441 0.01599 Eigenvalues --- 0.01808 0.01886 0.01941 0.02114 0.02121 Eigenvalues --- 0.02180 0.02186 0.02199 0.02227 0.02237 Eigenvalues --- 0.02240 0.02244 0.02256 0.02282 0.02288 Eigenvalues --- 0.02316 0.02318 0.02323 0.02335 0.02469 Eigenvalues --- 0.02518 0.02547 0.03178 0.03290 0.03995 Eigenvalues --- 0.04704 0.04922 0.05218 0.05597 0.05671 Eigenvalues --- 0.05751 0.05789 0.05996 0.06438 0.06606 Eigenvalues --- 0.07791 0.08287 0.08697 0.09387 0.12393 Eigenvalues --- 0.14670 0.15396 0.15631 0.15975 0.15990 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16023 Eigenvalues --- 0.16029 0.16053 0.16129 0.16657 0.17319 Eigenvalues --- 0.18585 0.19448 0.20887 0.21965 0.22215 Eigenvalues --- 0.22753 0.23042 0.23245 0.24031 0.24091 Eigenvalues --- 0.24409 0.24748 0.24898 0.25029 0.25105 Eigenvalues --- 0.25248 0.25893 0.26047 0.27266 0.27752 Eigenvalues --- 0.28988 0.29372 0.29779 0.31358 0.32055 Eigenvalues --- 0.32903 0.33332 0.34283 0.34909 0.34956 Eigenvalues --- 0.35041 0.35069 0.35356 0.35462 0.35917 Eigenvalues --- 0.35938 0.35984 0.35991 0.36047 0.36094 Eigenvalues --- 0.36145 0.36256 0.36449 0.36553 0.36601 Eigenvalues --- 0.37715 0.41724 0.42481 0.42971 0.43451 Eigenvalues --- 0.43897 0.45270 0.45858 0.46339 0.46628 Eigenvalues --- 0.47207 0.47387 0.47991 0.48177 0.48473 Eigenvalues --- 0.48772 0.49557 0.49837 0.51566 0.52581 Eigenvalues --- 0.53735 0.53859 0.56389 0.57635 0.61975 Eigenvalues --- 0.65261 0.66860 1.29373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-9.31382422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48363 0.51637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 -0.00000 0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 0.00000 2.49520 R13 2.49524 -0.00000 -0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 -0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 -0.00000 0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 -0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 -0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 -0.00000 0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 -0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 -0.00000 0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 -0.00000 -0.00000 -0.00000 1.92979 A12 1.92138 0.00000 -0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 -0.00000 0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 -0.00000 -0.00000 -0.00000 1.85409 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1.92648 A55 2.14110 0.00000 -0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 -0.00000 0.00000 2.21559 A57 1.92432 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 -0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 -0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 -0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 -0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 -0.00000 0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 -0.00000 -0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 -0.00000 -0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 -0.00000 -0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 -0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 -0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 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0.00000 0.00000 0.00000 0.00000 -3.13593 D81 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D84 -0.00600 -0.00000 0.00000 0.00000 0.00000 -0.00600 D85 0.00377 -0.00000 -0.00000 -0.00000 -0.00000 0.00376 D86 -3.13807 -0.00000 0.00000 -0.00000 0.00000 -3.13806 D87 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D88 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D89 -3.05529 0.00000 0.00004 -0.00000 0.00004 -3.05525 D90 0.08616 0.00000 0.00004 -0.00000 0.00004 0.08620 D91 0.08971 0.00000 0.00004 -0.00000 0.00004 0.08975 D92 -3.05203 0.00000 0.00005 -0.00000 0.00004 -3.05199 D93 -3.14150 -0.00000 -0.00000 0.00000 -0.00000 -3.14150 D94 -0.00053 -0.00000 -0.00000 0.00000 0.00000 -0.00053 D95 -0.00295 -0.00000 0.00000 0.00000 0.00000 -0.00295 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13977 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D98 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D99 -0.00167 0.00000 -0.00000 0.00000 0.00000 -0.00167 D100 3.14055 0.00000 -0.00000 0.00000 -0.00000 3.14055 D101 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D102 0.00939 0.00000 0.00001 -0.00000 0.00001 0.00939 D103 0.00287 -0.00000 0.00000 -0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 -0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 -0.00000 0.00000 -3.14011 D111 3.13307 0.00000 -0.00000 0.00000 -0.00000 3.13307 D112 -0.00510 -0.00000 -0.00000 0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 -0.00000 0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 -0.00000 0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.154652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573170 2.602391 2 9 0 -3.555966 -0.942261 1.735045 3 9 0 -6.925342 -0.954854 -1.503802 4 8 0 -0.782272 0.312677 -1.216037 5 7 0 -2.180276 1.986193 0.808040 6 7 0 1.562384 -1.045278 0.237842 7 7 0 -1.971438 2.726866 -0.301237 8 7 0 -3.793168 3.458433 0.801930 9 7 0 8.655574 0.780420 -1.744296 10 6 0 -1.502348 -0.185904 -0.116569 11 6 0 -0.864622 -1.548212 0.272390 12 6 0 -1.373798 0.812790 1.053173 13 6 0 -2.968284 -0.396085 -0.486351 14 6 0 -0.773472 -2.475656 -0.936038 15 6 0 0.490710 -1.367168 0.889010 16 6 0 -3.929218 -0.766697 0.446881 17 6 0 -3.407849 -0.222480 -1.795840 18 6 0 2.654874 -0.936544 1.066531 19 6 0 -5.260995 -0.960857 0.140626 20 6 0 -4.735427 -0.407295 -2.156521 21 6 0 -3.275409 2.425744 1.441466 22 6 0 2.395060 -1.185979 2.386776 23 6 0 -5.638978 -0.773568 -1.176844 24 6 0 3.951077 -0.572954 0.484813 25 6 0 -2.963675 3.596883 -0.256577 26 6 0 5.120253 -0.544686 1.252209 27 6 0 4.025838 -0.245091 -0.872692 28 6 0 6.330429 -0.196268 0.684972 29 6 0 5.231505 0.104025 -1.451124 30 6 0 6.392597 0.130814 -0.673647 31 6 0 7.641064 0.489390 -1.264458 32 1 0 -1.520557 -1.988216 1.024420 33 1 0 -0.330049 1.111107 1.134372 34 1 0 -1.696951 0.379136 1.994460 35 1 0 -0.096416 -2.052511 -1.673593 36 1 0 -1.753604 -2.609445 -1.390734 37 1 0 -0.395706 -3.450310 -0.632510 38 1 0 -1.018350 1.250857 -1.305925 39 1 0 -2.679193 0.058497 -2.541333 40 1 0 -5.972367 -1.243643 0.900845 41 1 0 -5.069648 -0.271752 -3.174080 42 1 0 -3.644162 1.973909 2.347053 43 1 0 3.069483 -1.163971 3.225226 44 1 0 -3.084416 4.355387 -1.011577 45 1 0 5.089826 -0.802515 2.301314 46 1 0 3.122181 -0.267623 -1.463131 47 1 0 7.229050 -0.178199 1.284233 48 1 0 5.281145 0.356880 -2.500322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523467 4.239945 6.279073 0.000000 5 N 4.942814 3.365665 6.042352 2.975224 0.000000 6 N 2.557727 5.333829 8.665044 3.074934 4.849995 7 N 5.855497 4.485495 6.288274 2.842408 1.350076 8 N 7.009352 4.504783 5.882518 4.799319 2.183792 9 N 9.330047 12.813866 15.679093 9.464184 11.197499 10 C 3.789012 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122477 6.343441 2.384346 3.809184 12 C 3.545648 2.882188 6.362572 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411107 2.823412 14 C 3.953877 4.150694 6.362444 2.802370 4.992895 15 C 1.743993 4.155948 7.803421 2.978857 4.287862 16 C 5.207841 1.352592 3.580129 3.719357 3.281408 17 C 6.196308 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246717 9.919047 4.310991 5.655784 19 C 6.517454 2.334446 2.339707 4.849885 4.315249 20 C 7.349437 4.101414 2.349807 4.126779 4.587614 21 C 5.786423 3.392397 5.781440 4.212257 1.339309 22 C 1.710950 5.991566 10.102470 5.032064 5.786950 23 C 7.459577 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619394 11.063314 5.107037 6.651857 25 C 6.974160 4.992112 6.161873 4.057720 2.083613 26 C 4.695260 8.698734 12.363664 6.455006 7.739533 27 C 4.961883 8.047986 10.992288 4.852516 6.805832 28 C 6.066075 9.969953 13.456658 7.379930 8.786944 29 C 6.276552 9.405638 12.202989 6.021986 7.973762 30 C 6.749781 10.292094 13.387880 7.197639 8.895616 31 C 8.172932 11.679902 14.639785 8.425328 10.148616 32 H 2.789928 2.396225 6.055694 3.295273 4.034598 33 H 3.242035 3.870874 7.397705 2.523175 2.072585 34 H 3.183083 2.295500 6.430664 3.338914 2.055196 35 H 4.383787 4.981962 6.918663 2.504770 5.178041 36 H 4.821770 3.974733 5.431144 3.084283 5.112391 37 H 3.909445 4.677913 7.044331 3.827533 5.900462 38 H 5.133291 4.527334 6.308476 0.971594 2.521833 39 H 6.389698 4.478577 4.486996 2.327945 3.896566 40 H 6.934936 2.574047 2.602669 5.817251 4.982008 41 H 8.297133 5.180765 2.588447 4.749430 5.413323 42 H 5.647106 2.981003 5.845757 4.862686 2.124070 43 H 2.443400 6.794584 11.059112 6.061462 6.582272 44 H 7.928043 5.985930 6.572188 4.656735 3.121146 45 H 4.425355 8.665443 12.604220 6.935196 7.928502 46 H 4.888332 7.435127 10.071080 3.955067 6.193058 47 H 6.764523 10.821441 14.447254 8.406758 9.666787 48 H 7.096622 9.885374 12.317143 6.198093 8.323024 6 7 8 9 10 6 N 0.000000 7 N 5.196881 0.000000 8 N 7.020224 2.251859 0.000000 9 N 7.587845 10.899746 12.985616 0.000000 10 C 3.202610 2.956074 4.401442 10.332795 0.000000 11 C 2.478809 4.453131 5.824370 10.006183 1.553662 12 C 3.569082 2.419770 3.593870 10.412262 1.543442 13 C 4.633882 3.283411 4.146976 11.750774 1.526396 14 C 2.979966 5.376274 6.881316 10.008108 2.538849 15 C 1.294650 4.923411 6.453342 8.843724 2.525640 16 C 5.502636 4.074011 4.242204 12.867472 2.558222 17 C 5.432870 3.604963 4.521725 12.105150 2.540123 18 C 1.375531 6.057568 7.807887 6.845226 4.386990 19 C 6.824593 4.961424 4.703399 14.151179 3.846314 20 C 6.767748 4.572163 4.958239 13.449889 3.829258 21 C 6.074615 2.197278 1.320427 12.458112 3.520217 22 C 2.308910 6.449967 7.897877 7.754129 4.738847 23 C 7.344030 5.144957 5.023186 14.389966 4.310597 24 C 2.447435 6.825164 8.736474 5.378926 5.500119 25 C 6.502255 1.320401 1.351911 12.047935 4.057654 26 C 3.733359 7.962935 9.781451 4.820108 6.772084 27 C 2.818189 6.717619 8.812338 4.821393 5.579970 28 C 4.863640 8.856541 10.763723 3.501652 7.873688 29 C 4.199519 7.751382 9.888025 3.502529 6.870944 30 C 5.054203 8.765572 10.816663 2.586377 7.920909 31 C 6.446896 9.916365 11.992783 1.159385 9.239895 32 H 3.318488 4.918603 5.905950 10.903431 2.133194 33 H 3.005838 2.714002 4.196862 9.441266 2.149738 34 H 3.967106 3.295058 3.911308 11.014269 2.193988 35 H 2.723916 5.314275 7.082704 9.199339 2.808058 36 H 4.011814 5.450749 6.766590 10.952953 2.749577 37 H 3.221150 6.383587 7.831418 10.052901 3.485283 38 H 3.783602 2.023951 4.125053 9.695272 1.926941 39 H 5.189712 3.555157 4.896725 11.385666 2.706321 40 H 7.566465 5.763452 5.183455 15.002342 4.704787 41 H 7.498227 5.181105 5.599316 13.839548 4.699082 42 H 6.377491 3.221550 2.147887 13.017184 3.914281 43 H 3.348119 7.279110 8.621773 7.725363 5.746812 44 H 7.233325 2.096517 2.143750 12.294090 4.891554 45 H 4.093861 8.312115 9.965511 5.620250 7.048626 46 H 2.435369 6.021787 8.175332 5.638784 4.817279 47 H 5.827338 9.777632 11.616669 3.482228 8.843055 48 H 4.826259 7.940577 10.142369 3.483926 7.210594 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846003 4.482389 17 C 3.535978 3.650483 1.392163 3.571555 4.870061 18 C 3.659461 4.392101 5.858622 4.258251 2.213720 19 C 4.437391 4.369081 2.443070 4.857127 5.814403 20 C 4.710034 4.805340 2.431539 4.633010 6.124469 21 C 4.792802 2.523592 3.431256 5.994659 5.373551 22 C 3.902226 4.469660 6.135491 4.769062 2.429543 23 C 5.049240 5.067669 2.784220 5.160256 6.495629 24 C 4.918050 5.531511 6.989421 5.287764 3.573275 25 C 5.581919 3.463282 3.999576 6.491100 6.155237 26 C 6.147019 6.637398 8.274606 6.576706 4.716043 27 C 5.189021 5.829591 7.006411 5.292712 4.106066 28 C 7.332581 7.778746 9.374326 7.634703 5.959442 29 C 6.546996 7.099569 8.271484 6.555899 5.487784 30 C 7.508752 7.985230 9.377569 7.629880 6.286344 31 C 8.880339 9.313632 10.674633 8.927697 7.694920 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165103 2.622154 34 H 2.715320 1.085590 2.893385 4.194099 3.009561 35 H 2.152047 4.156550 3.521494 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752823 3.734844 39 H 3.713652 3.897882 2.124422 3.553966 4.883448 40 H 5.155266 5.039738 3.415726 5.649824 6.464268 41 H 5.584778 5.718847 3.413953 5.321950 6.973251 42 H 4.943218 2.859524 3.755244 6.230424 5.512337 43 H 4.933971 5.326176 7.128821 5.814202 3.485580 44 H 6.436500 4.442904 4.781823 7.211749 7.010093 45 H 6.334671 6.778311 8.536358 6.903485 4.844100 46 H 4.532829 5.264305 6.169633 4.508807 3.696783 47 H 8.270931 8.662819 10.352201 8.616743 6.853836 48 H 7.006266 7.558005 8.525029 6.865029 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742379 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407102 4.184588 6.827432 4.135674 4.806586 22 C 6.628385 7.217781 1.368491 7.981920 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882768 7.712199 1.466539 9.226657 9.080718 25 C 4.524153 4.141757 7.339664 5.119418 4.773084 26 C 9.087947 9.062171 2.503222 10.448881 10.429417 27 C 8.080610 7.490822 2.473507 9.369333 8.856313 28 C 10.278251 10.049337 3.768726 11.629360 11.426801 29 C 9.395714 8.652392 3.749720 10.665843 10.004937 30 C 10.421180 9.870810 4.258879 11.732902 11.239279 31 C 11.763412 11.084567 5.685850 13.059120 12.440954 32 H 2.761758 3.825384 4.306044 3.978370 4.790937 33 H 4.117379 4.453925 3.620393 5.440109 5.704636 34 H 2.948042 4.201844 4.640092 4.234937 5.203984 35 H 4.565095 3.785439 4.040206 5.581753 4.945743 36 H 3.392027 2.932275 5.317088 4.167097 3.785123 37 H 4.566462 4.565658 4.302534 5.519615 5.515046 38 H 3.951709 2.849640 4.889361 4.998422 4.158081 39 H 3.342594 1.079652 6.516062 3.859753 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347063 4.695054 7.056085 4.011897 5.209910 43 H 7.540481 8.249445 2.209884 8.885543 9.510646 44 H 5.392267 4.655808 8.078523 5.858969 5.169127 45 H 9.207788 9.451645 2.733430 10.575119 10.796485 46 H 7.322531 6.538657 2.658011 8.563308 7.889379 47 H 11.205108 11.073953 4.641720 12.566686 12.451505 48 H 9.735462 8.736737 4.614400 10.947499 10.051560 21 22 23 24 25 21 C 0.000000 22 C 6.789137 0.000000 23 C 4.762101 8.798593 0.000000 24 C 7.882225 2.532677 9.735015 0.000000 25 C 2.086167 7.653700 5.206244 8.108698 0.000000 26 C 8.907661 3.020791 11.032395 1.398810 9.207547 27 C 8.111529 3.764152 9.684031 1.398536 7.999603 28 C 9.985958 4.400317 12.127091 2.417286 10.082404 29 C 9.280358 4.943582 10.909299 2.417778 8.988213 30 C 10.159269 5.203887 12.076006 2.792551 9.986361 31 C 11.412313 6.607490 13.340250 4.219541 11.096523 32 H 4.768278 4.222755 4.825176 5.677405 5.909050 33 H 3.240019 3.777742 6.089208 4.646076 3.879408 34 H 2.643093 4.398642 5.188976 5.923321 4.126215 35 H 6.313823 4.841996 5.709855 4.819752 6.491899 36 H 5.974142 5.788545 4.302595 6.341006 6.424102 37 H 6.864553 4.693789 5.912119 5.331239 7.509908 38 H 3.744707 5.587985 5.046302 5.588223 3.223237 39 H 4.671404 7.182132 3.363702 7.315515 4.221518 40 H 4.585875 8.498538 2.156133 9.954780 5.815715 41 H 5.639064 9.353117 2.136565 9.739184 5.283302 42 H 1.077135 6.816060 4.893442 8.224482 3.142609 43 H 7.505033 1.076257 9.765651 2.938771 8.437279 44 H 3.126886 8.501776 5.732302 8.719283 1.077002 45 H 9.007672 2.723254 11.278549 2.156183 9.526614 46 H 7.524631 4.024160 8.780425 2.138874 7.309434 47 H 10.823535 5.059514 13.114782 3.397059 10.978022 48 H 9.645336 5.881635 11.057965 3.397750 9.138329 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060043 7.489736 8.366107 33 H 5.697484 4.984107 6.802437 6.215294 7.030212 34 H 6.919441 6.431216 8.153814 7.742819 8.521810 35 H 6.168265 4.571782 7.093152 5.752121 6.919111 36 H 7.648417 6.265818 8.688128 7.493885 8.624606 37 H 6.513111 5.466366 7.587189 6.705888 7.675103 38 H 6.888431 5.279146 7.749994 6.355863 7.521730 39 H 8.694029 6.916210 9.573256 7.985598 9.262335 40 H 11.120172 10.203266 12.349186 11.527130 12.540355 41 H 11.113083 9.382162 12.035769 10.451007 11.738709 42 H 9.184606 8.609275 10.342372 9.833620 10.642282 43 H 2.912382 4.307191 4.245363 5.305696 5.284011 44 H 9.821000 8.469912 10.594110 9.349964 10.381474 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347429 3.321927 0.000000 34 H 9.890967 2.564458 1.773120 0.000000 35 H 8.154585 3.051489 4.236476 4.682866 0.000000 36 H 9.893357 2.504637 4.716478 4.516012 1.771004 37 H 8.972751 2.479603 4.892106 4.822745 1.768409 38 H 8.692929 4.021730 2.539358 3.480365 3.449258 39 H 10.407871 4.271541 4.487457 4.651992 3.446747 40 H 13.893072 4.515337 6.118426 4.701977 6.465972 41 H 12.875877 5.759314 6.552775 6.205848 5.491412 42 H 11.941656 4.685882 3.632956 2.541507 6.705531 43 H 6.617418 5.156685 4.593960 5.158959 5.900072 44 H 11.403763 6.843408 4.766234 5.174156 7.101237 45 H 4.570839 6.836192 5.865044 6.895709 6.652780 46 H 4.586158 5.541062 4.534954 5.966345 3.686392 47 H 2.666694 8.938641 7.669729 8.971541 8.119374 48 H 2.667234 8.011644 6.727953 8.300445 5.950362 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930613 4.789796 0.000000 39 H 3.049345 4.601048 2.388797 0.000000 40 H 4.991464 6.190292 5.969476 4.938538 0.000000 41 H 4.431848 6.197463 4.713953 2.494737 4.285381 42 H 6.209057 6.989451 4.556527 5.338191 4.226665 43 H 6.830714 5.667187 6.563011 8.233766 9.336174 44 H 7.100965 8.264488 3.740772 4.579042 6.583825 45 H 7.983029 6.760858 7.385007 9.195120 11.159212 46 H 5.409496 4.816114 4.412992 5.909722 9.447317 47 H 9.682690 8.515722 8.761891 10.623759 13.249889 48 H 7.714788 7.085905 6.473748 7.966033 11.864701 41 42 43 44 45 41 H 0.000000 42 H 6.128451 0.000000 43 H 10.391951 7.462608 0.000000 44 H 5.479779 4.155134 9.288934 0.000000 45 H 11.553206 9.164779 2.250788 10.217506 0.000000 46 H 8.368598 8.082411 4.773564 7.752289 4.281213 47 H 13.082174 11.134985 4.694805 11.497466 2.449593 48 H 10.391729 10.284597 6.323475 9.390795 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897526 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1211451519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0813225736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2386 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2712 1970. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000646 -0.000003362 -0.000002053 2 9 0.000000386 -0.000003612 -0.000000970 3 9 0.000000193 -0.000000252 -0.000000800 4 8 -0.000000211 0.000001395 0.000000624 5 7 -0.000000745 -0.000001869 0.000003144 6 7 0.000000293 0.000000175 -0.000001409 7 7 -0.000000891 -0.000000246 0.000004051 8 7 -0.000001151 -0.000002472 0.000005222 9 7 -0.000000412 0.000005318 0.000000742 10 6 0.000000004 -0.000000367 0.000000010 11 6 0.000000502 -0.000000685 -0.000001986 12 6 -0.000000249 -0.000001941 0.000001339 13 6 0.000000065 -0.000000337 -0.000000218 14 6 0.000000757 0.000001062 -0.000003250 15 6 0.000000511 -0.000001048 -0.000001819 16 6 0.000000240 -0.000001936 -0.000000765 17 6 -0.000000034 0.000001346 0.000000058 18 6 0.000000329 -0.000000586 -0.000001360 19 6 0.000000317 -0.000001977 -0.000000900 20 6 -0.000000021 0.000001399 -0.000000173 21 6 -0.000000753 -0.000003113 0.000003632 22 6 0.000000483 -0.000002509 -0.000001597 23 6 0.000000155 -0.000000289 -0.000000545 24 6 0.000000201 0.000000667 -0.000000900 25 6 -0.000001307 -0.000000596 0.000005248 26 6 0.000000188 -0.000000010 -0.000000892 27 6 -0.000000012 0.000002548 -0.000000408 28 6 0.000000085 0.000001193 -0.000000478 29 6 -0.000000164 0.000003760 -0.000000023 30 6 -0.000000129 0.000003088 -0.000000047 31 6 -0.000000218 0.000004350 0.000000362 32 1 0.000000698 -0.000001937 -0.000002531 33 1 -0.000000341 -0.000001689 0.000001699 34 1 -0.000000035 -0.000003320 0.000000731 35 1 0.000000552 0.000002276 -0.000002691 36 1 0.000000771 0.000001334 -0.000003382 37 1 0.000001093 0.000000740 -0.000004628 38 1 -0.000000528 0.000001488 0.000001929 39 1 -0.000000194 0.000002630 0.000000363 40 1 0.000000447 -0.000003269 -0.000001260 41 1 -0.000000130 0.000002699 0.000000033 42 1 -0.000000543 -0.000004469 0.000003032 43 1 0.000000548 -0.000003447 -0.000001641 44 1 -0.000001560 0.000000374 0.000006349 45 1 0.000000367 -0.000001471 -0.000001255 46 1 -0.000000021 0.000003070 -0.000000407 47 1 0.000000108 0.000000663 -0.000000511 48 1 -0.000000289 0.000005235 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006349 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000024 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 65 DE= -1.73D-11 DEPred=-3.15D-11 R= 5.48D-01 Trust test= 5.48D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00125 0.00210 0.00300 0.00355 0.00643 Eigenvalues --- 0.00747 0.00988 0.01381 0.01438 0.01598 Eigenvalues --- 0.01806 0.01886 0.01937 0.02113 0.02121 Eigenvalues --- 0.02180 0.02186 0.02198 0.02227 0.02236 Eigenvalues --- 0.02240 0.02245 0.02256 0.02281 0.02289 Eigenvalues --- 0.02315 0.02319 0.02322 0.02334 0.02464 Eigenvalues --- 0.02523 0.02549 0.03180 0.03280 0.04010 Eigenvalues --- 0.04713 0.04919 0.05254 0.05596 0.05668 Eigenvalues --- 0.05748 0.05775 0.06002 0.06455 0.06613 Eigenvalues --- 0.07812 0.08287 0.08667 0.09402 0.12443 Eigenvalues --- 0.14745 0.15381 0.15631 0.15945 0.15988 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16018 Eigenvalues --- 0.16028 0.16055 0.16125 0.16644 0.17323 Eigenvalues --- 0.18565 0.19516 0.21084 0.21970 0.22185 Eigenvalues --- 0.22859 0.23073 0.23232 0.23984 0.24069 Eigenvalues --- 0.24432 0.24745 0.24861 0.25015 0.25117 Eigenvalues --- 0.25257 0.25891 0.26088 0.27318 0.27870 Eigenvalues --- 0.29032 0.29407 0.29782 0.31393 0.32147 Eigenvalues --- 0.32909 0.33399 0.34272 0.34899 0.34959 Eigenvalues --- 0.35035 0.35073 0.35347 0.35469 0.35917 Eigenvalues --- 0.35937 0.35977 0.35995 0.36048 0.36116 Eigenvalues --- 0.36147 0.36264 0.36445 0.36564 0.36609 Eigenvalues --- 0.37648 0.41717 0.42479 0.42969 0.43455 Eigenvalues --- 0.43836 0.45342 0.46035 0.46354 0.46575 Eigenvalues --- 0.47218 0.47384 0.47965 0.48180 0.48477 Eigenvalues --- 0.48807 0.49587 0.49829 0.51612 0.52688 Eigenvalues --- 0.53720 0.53910 0.56370 0.57643 0.62059 Eigenvalues --- 0.65350 0.66848 1.29356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.44393570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66509 0.33491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 0.00000 2.59938 R12 2.49520 0.00000 -0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 0.00000 -0.00000 2.06093 R22 2.05711 0.00000 -0.00000 0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 -0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 -0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 -0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 -0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 -0.00000 0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 -0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 -0.00000 0.00000 2.61188 R37 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 -0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 0.00000 2.64337 R41 2.64285 -0.00000 -0.00000 0.00000 -0.00000 2.64285 R42 2.03524 0.00000 -0.00000 0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 -0.00000 0.00000 2.61007 R44 2.04232 0.00000 -0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 -0.00000 0.00000 2.61172 R46 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 -0.00000 0.00000 -0.00000 2.64338 R48 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 -0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 0.00000 -0.00000 0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 -0.00000 0.00000 2.69662 A1 1.55971 -0.00000 -0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 -0.00000 0.00000 1.86543 A3 2.09281 0.00000 -0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 -0.00000 0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 -0.00000 0.00000 0.00000 1.79131 A9 1.87188 0.00000 -0.00000 0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 -0.00000 0.00000 -0.00000 1.93124 A15 1.93817 0.00000 -0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 -0.00000 0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 -0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 -0.00000 -0.00000 0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 -0.00000 0.00000 0.00000 1.88114 A24 1.88989 0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 0.00000 -0.00000 0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 -0.00000 0.00000 0.00000 2.13893 A28 2.11056 0.00000 0.00000 -0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 -0.00000 0.00000 1.91553 A31 1.93011 0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 -0.00000 0.00000 0.00000 1.92208 A33 1.90204 -0.00000 -0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 -0.00000 0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 -0.00000 0.00000 0.00000 1.89533 A36 1.98668 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1.92648 A55 2.14110 -0.00000 -0.00000 0.00000 -0.00000 2.14110 A56 2.21559 -0.00000 -0.00000 -0.00000 -0.00000 2.21559 A57 1.92431 -0.00000 0.00000 -0.00000 0.00000 1.92431 A58 2.10796 0.00000 -0.00000 0.00000 -0.00000 2.10796 A59 2.25091 0.00000 0.00000 -0.00000 0.00000 2.25091 A60 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A61 2.08360 -0.00000 -0.00000 0.00000 -0.00000 2.08360 A62 2.13212 -0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 -0.00000 0.00000 0.00000 0.00000 2.08334 A65 2.07498 0.00000 -0.00000 0.00000 -0.00000 2.07498 A66 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 0.00000 0.00000 -0.00000 0.00000 2.12302 A68 2.15582 0.00000 -0.00000 0.00000 -0.00000 2.15582 A69 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A70 2.09924 0.00000 0.00000 -0.00000 0.00000 2.09924 A71 2.07546 -0.00000 -0.00000 0.00000 -0.00000 2.07546 A72 2.10843 0.00000 0.00000 -0.00000 0.00000 2.10843 A73 2.07280 -0.00000 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-3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 -0.00000 0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.167159D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573159 2.602391 2 9 0 -3.555967 -0.942271 1.735041 3 9 0 -6.925339 -0.954858 -1.503810 4 8 0 -0.782272 0.312687 -1.216031 5 7 0 -2.180285 1.986193 0.808049 6 7 0 1.562386 -1.045276 0.237840 7 7 0 -1.971444 2.726871 -0.301224 8 7 0 -3.793182 3.458426 0.801938 9 7 0 8.655583 0.780397 -1.744302 10 6 0 -1.502349 -0.185900 -0.116566 11 6 0 -0.864621 -1.548207 0.272389 12 6 0 -1.373804 0.812791 1.053179 13 6 0 -2.968284 -0.396082 -0.486351 14 6 0 -0.773468 -2.475647 -0.936042 15 6 0 0.490712 -1.367163 0.889009 16 6 0 -3.929218 -0.766702 0.446878 17 6 0 -3.407848 -0.222473 -1.795840 18 6 0 2.654876 -0.936539 1.066530 19 6 0 -5.260994 -0.960865 0.140621 20 6 0 -4.735425 -0.407289 -2.156523 21 6 0 -3.275422 2.425736 1.441471 22 6 0 2.395061 -1.185969 2.386775 23 6 0 -5.638976 -0.773570 -1.176849 24 6 0 3.951080 -0.572953 0.484811 25 6 0 -2.963685 3.596884 -0.256564 26 6 0 5.120253 -0.544667 1.252211 27 6 0 4.025846 -0.245114 -0.872700 28 6 0 6.330430 -0.196255 0.684974 29 6 0 5.231514 0.103996 -1.451133 30 6 0 6.392603 0.130803 -0.673651 31 6 0 7.641071 0.489372 -1.264463 32 1 0 -1.520555 -1.988215 1.024418 33 1 0 -0.330056 1.111110 1.134381 34 1 0 -1.696957 0.379132 1.994465 35 1 0 -0.096415 -2.052499 -1.673596 36 1 0 -1.753601 -2.609437 -1.390738 37 1 0 -0.395699 -3.450302 -0.632517 38 1 0 -1.018352 1.250867 -1.305916 39 1 0 -2.679192 0.058511 -2.541330 40 1 0 -5.972366 -1.243657 0.900837 41 1 0 -5.069645 -0.271742 -3.174082 42 1 0 -3.644178 1.973896 2.347054 43 1 0 3.069484 -1.163960 3.225226 44 1 0 -3.084425 4.355391 -1.011561 45 1 0 5.089822 -0.802476 2.301321 46 1 0 3.122192 -0.267660 -1.463142 47 1 0 7.229048 -0.178171 1.284239 48 1 0 5.281158 0.356832 -2.500335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523461 4.239945 6.279073 0.000000 5 N 4.942807 3.365667 6.042352 2.975224 0.000000 6 N 2.557727 5.333832 8.665045 3.074936 4.850003 7 N 5.855489 4.485498 6.288276 2.842408 1.350076 8 N 7.009346 4.504785 5.882512 4.799318 2.183792 9 N 9.330047 12.813874 15.679097 9.464192 11.197520 10 C 3.789008 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122476 6.343442 2.384345 3.809184 12 C 3.545641 2.882189 6.362572 2.397776 1.444774 13 C 4.969486 2.361838 4.123801 2.411107 2.823411 14 C 3.953880 4.150690 6.362442 2.802370 4.992895 15 C 1.743993 4.155949 7.803421 2.978855 4.287863 16 C 5.207840 1.352592 3.580129 3.719357 3.281409 17 C 6.196306 3.606545 3.604776 2.741573 3.628409 18 C 2.534032 6.246721 9.919047 4.310991 5.655790 19 C 6.517454 2.334446 2.339708 4.849885 4.315250 20 C 7.349437 4.101414 2.349807 4.126779 4.587612 21 C 5.786417 3.392397 5.781435 4.212255 1.339309 22 C 1.710950 5.991568 10.102471 5.032060 5.786948 23 C 7.459577 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619398 11.063316 5.107039 6.651868 25 C 6.974152 4.992115 6.161873 4.057719 2.083613 26 C 4.695259 8.698736 12.363664 6.455004 7.739533 27 C 4.961884 8.047995 10.992292 4.852527 6.805858 28 C 6.066075 9.969956 13.456658 7.379930 8.786950 29 C 6.276553 9.405648 12.202993 6.021998 7.973790 30 C 6.749782 10.292101 13.387883 7.197645 8.895634 31 C 8.172932 11.679910 14.639788 8.425336 10.148636 32 H 2.789929 2.396224 6.055696 3.295273 4.034597 33 H 3.242026 3.870875 7.397705 2.523176 2.072585 34 H 3.183078 2.295501 6.430663 3.338914 2.055196 35 H 4.383790 4.981959 6.918659 2.504770 5.178041 36 H 4.821773 3.974728 5.431141 3.084285 5.112391 37 H 3.909451 4.677910 7.044330 3.827534 5.900462 38 H 5.133283 4.527335 6.308477 0.971594 2.521832 39 H 6.389696 4.478577 4.486996 2.327945 3.896564 40 H 6.934936 2.574046 2.602669 5.817251 4.982010 41 H 8.297133 5.180765 2.588447 4.749430 5.413321 42 H 5.647103 2.981002 5.845749 4.862684 2.124070 43 H 2.443400 6.794586 11.059113 6.061458 6.582270 44 H 7.928035 5.985934 6.572190 4.656734 3.121146 45 H 4.425354 8.665442 12.604219 6.935189 7.928492 46 H 4.888333 7.435139 10.071086 3.955086 6.193095 47 H 6.764522 10.821443 14.447253 8.406756 9.666787 48 H 7.096623 9.885386 12.317149 6.198110 8.323061 6 7 8 9 10 6 N 0.000000 7 N 5.196888 0.000000 8 N 7.020232 2.251859 0.000000 9 N 7.587846 10.899768 12.985643 0.000000 10 C 3.202613 2.956075 4.401440 10.332804 0.000000 11 C 2.478809 4.453132 5.824369 10.006184 1.553662 12 C 3.569090 2.419770 3.593870 10.412278 1.543442 13 C 4.633884 3.283413 4.146972 11.750780 1.526396 14 C 2.979963 5.376275 6.881313 10.008102 2.538849 15 C 1.294650 4.923411 6.453343 8.843724 2.525640 16 C 5.502638 4.074014 4.242202 12.867479 2.558221 17 C 5.432871 3.604964 4.521719 12.105155 2.540123 18 C 1.375531 6.057571 7.807893 6.845226 4.386992 19 C 6.824595 4.961427 4.703397 14.151185 3.846314 20 C 6.767749 4.572164 4.958232 13.449892 3.829258 21 C 6.074623 2.197277 1.320427 12.458137 3.520215 22 C 2.308910 6.449963 7.897877 7.754130 4.738846 23 C 7.344031 5.144959 5.023181 14.389970 4.310597 24 C 2.447436 6.825173 8.736486 5.378926 5.500123 25 C 6.502261 1.320401 1.351911 12.047960 4.057653 26 C 3.733359 7.962932 9.781453 4.820109 6.772084 27 C 2.818189 6.717646 8.812367 4.821393 5.579980 28 C 4.863641 8.856543 10.763731 3.501652 7.873690 29 C 4.199519 7.751411 9.888057 3.502529 6.870955 30 C 5.054203 8.765589 10.816684 2.586377 7.920916 31 C 6.446896 9.916385 11.992808 1.159385 9.239902 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005848 2.714001 4.196863 9.441286 2.149738 34 H 3.967113 3.295058 3.911308 11.014285 2.193988 35 H 2.723914 5.314275 7.082701 9.199335 2.808057 36 H 4.011812 5.450751 6.766586 10.952949 2.749578 37 H 3.221144 6.383588 7.831415 10.052889 3.485283 38 H 3.783604 2.023951 4.125051 9.695284 1.926941 39 H 5.189712 3.555156 4.896717 11.385670 2.706321 40 H 7.566466 5.763456 5.183455 15.002348 4.704786 41 H 7.498227 5.181105 5.599307 13.839550 4.699082 42 H 6.377499 3.221550 2.147886 13.017210 3.914278 43 H 3.348119 7.279105 8.621773 7.725363 5.746811 44 H 7.233331 2.096517 2.143750 12.294116 4.891554 45 H 4.093862 8.312100 9.965501 5.620250 7.048621 46 H 2.435369 6.021827 8.175372 5.638784 4.817295 47 H 5.827339 9.777628 11.616670 3.482228 8.843054 48 H 4.826259 7.940618 10.142413 3.483926 7.210608 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056800 0.000000 15 C 1.499975 2.873250 3.846982 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846000 4.482389 17 C 3.535979 3.650482 1.392163 3.571555 4.870062 18 C 3.659461 4.392106 5.858623 4.258250 2.213720 19 C 4.437390 4.369081 2.443070 4.857124 5.814403 20 C 4.710035 4.805339 2.431539 4.633009 6.124469 21 C 4.792801 2.523592 3.431253 5.994656 5.373552 22 C 3.902226 4.469660 6.135491 4.769063 2.429543 23 C 5.049240 5.067669 2.784220 5.160254 6.495629 24 C 4.918050 5.531520 6.989423 5.287762 3.573275 25 C 5.581919 3.463282 3.999575 6.491099 6.155238 26 C 6.147020 6.637399 8.274606 6.576708 4.716043 27 C 5.189021 5.829613 7.006419 5.292703 4.106066 28 C 7.332581 7.778751 9.374328 7.634703 5.959443 29 C 6.546997 7.099591 8.271492 6.555890 5.487785 30 C 7.508752 7.985244 9.377574 7.629876 6.286344 31 C 8.880340 9.313648 10.674639 8.927692 7.694921 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165104 2.622156 34 H 2.715321 1.085590 2.893385 4.194099 3.009564 35 H 2.152047 4.156551 3.521491 1.086941 2.716864 36 H 2.163905 4.222396 2.681849 1.088718 3.431826 37 H 2.157940 4.687454 3.995975 1.088480 2.727680 38 H 3.217063 2.425610 2.680740 3.752823 3.734842 39 H 3.713654 3.897881 2.124422 3.553968 4.883448 40 H 5.155266 5.039739 3.415726 5.649820 6.464269 41 H 5.584779 5.718846 3.413953 5.321951 6.973251 42 H 4.943216 2.859524 3.755239 6.230420 5.512339 43 H 4.933971 5.326174 7.128821 5.814203 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010093 45 H 6.334672 6.778303 8.536354 6.903491 4.844100 46 H 4.532830 5.264335 6.169645 4.508793 3.696784 47 H 8.270931 8.662820 10.352201 8.616746 6.853837 48 H 7.006266 7.558034 8.525040 6.865016 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742379 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407100 4.184582 6.827439 4.135671 4.806579 22 C 6.628385 7.217780 1.368491 7.981921 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882771 7.712200 1.466539 9.226660 9.080719 25 C 4.524154 4.141755 7.339668 5.119420 4.773081 26 C 9.087947 9.062170 2.503222 10.448882 10.429416 27 C 8.080618 7.490828 2.473507 9.369339 8.856317 28 C 10.278253 10.049337 3.768726 11.629362 11.426801 29 C 9.395722 8.652398 3.749720 10.665849 10.004942 30 C 10.421185 9.870813 4.258879 11.732907 11.239282 31 C 11.763419 11.084571 5.685850 13.059125 12.440958 32 H 2.761758 3.825386 4.306044 3.978371 4.790939 33 H 4.117379 4.453924 3.620399 5.440109 5.704635 34 H 2.948042 4.201843 4.640098 4.234936 5.203983 35 H 4.565092 3.785437 4.040205 5.581749 4.945740 36 H 3.392023 2.932276 5.317088 4.167092 3.785123 37 H 4.566460 4.565659 4.302531 5.519613 5.515046 38 H 3.951711 2.849640 4.889360 4.998424 4.158082 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347058 4.695046 7.056094 4.011891 5.209901 43 H 7.540482 8.249444 2.209884 8.885544 9.510645 44 H 5.392269 4.655806 8.078526 5.858972 5.169126 45 H 9.207786 9.451641 2.733431 10.575117 10.796482 46 H 7.322541 6.538666 2.658011 8.563317 7.889386 47 H 11.205108 11.073952 4.641720 12.566687 12.451503 48 H 9.735472 8.736746 4.614400 10.947508 10.051568 21 22 23 24 25 21 C 0.000000 22 C 6.789138 0.000000 23 C 4.762096 8.798594 0.000000 24 C 7.882238 2.532677 9.735016 0.000000 25 C 2.086167 7.653697 5.206244 8.108708 0.000000 26 C 8.907664 3.020790 11.032395 1.398810 9.207545 27 C 8.111556 3.764152 9.684036 1.398536 7.999632 28 C 9.985966 4.400317 12.127092 2.417286 10.082408 29 C 9.280388 4.943583 10.909305 2.417778 8.988245 30 C 10.159290 5.203887 12.076009 2.792551 9.986381 31 C 11.412336 6.607491 13.340254 4.219541 11.096546 32 H 4.768276 4.222755 4.825178 5.677405 5.909050 33 H 3.240020 3.777740 6.089207 4.646088 3.879407 34 H 2.643093 4.398643 5.188976 5.923331 4.126215 35 H 6.313820 4.841998 5.709852 4.819750 6.491898 36 H 5.974138 5.788546 4.302592 6.341004 6.424101 37 H 6.864551 4.693791 5.912118 5.331233 7.509908 38 H 3.744706 5.587980 5.046303 5.588226 3.223236 39 H 4.671398 7.182130 3.363702 7.315516 4.221513 40 H 4.585874 8.498540 2.156133 9.954783 5.815718 41 H 5.639056 9.353116 2.136565 9.739184 5.283298 42 H 1.077135 6.816064 4.893434 8.224496 3.142609 43 H 7.505034 1.076257 9.765652 2.938771 8.437275 44 H 3.126886 8.501772 5.732303 8.719292 1.077002 45 H 9.007664 2.723252 11.278547 2.156183 9.526600 46 H 7.524668 4.024161 8.780432 2.138874 7.309475 47 H 10.823537 5.059513 13.114782 3.397059 10.978019 48 H 9.645375 5.881635 11.057972 3.397750 9.138373 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115555 8.060043 7.489735 8.366106 33 H 5.697486 4.984134 6.802443 6.215321 7.030229 34 H 6.919443 6.431235 8.153820 7.742839 8.521825 35 H 6.168268 4.571773 7.093153 5.752112 6.919107 36 H 7.648419 6.265811 8.688128 7.493878 8.624602 37 H 6.513113 5.466349 7.587188 6.705871 7.675093 38 H 6.888426 5.279163 7.749993 6.355881 7.521739 39 H 8.694027 6.916216 9.573255 7.985604 9.262338 40 H 11.120173 10.203272 12.349188 11.527136 12.540360 41 H 11.113082 9.382165 12.035768 10.451011 11.738711 42 H 9.184611 8.609302 10.342382 9.833649 10.642303 43 H 2.912381 4.307192 4.245362 5.305696 5.284011 44 H 9.820997 8.469940 10.594112 9.349997 10.381493 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347447 3.321926 0.000000 34 H 9.890983 2.564457 1.773120 0.000000 35 H 8.154581 3.051489 4.236478 4.682866 0.000000 36 H 9.893353 2.504637 4.716479 4.516011 1.771004 37 H 8.972740 2.479603 4.892107 4.822745 1.768409 38 H 8.692940 4.021730 2.539356 3.480364 3.449259 39 H 10.407875 4.271544 4.487456 4.651991 3.446746 40 H 13.893077 4.515337 6.118426 4.701977 6.465968 41 H 12.875879 5.759317 6.552774 6.205847 5.491409 42 H 11.941680 4.685879 3.632958 2.541507 6.705528 43 H 6.617418 5.156685 4.593957 5.158960 5.900074 44 H 11.403787 6.843409 4.766234 5.174157 7.101236 45 H 4.570839 6.836193 5.865035 6.895704 6.652787 46 H 4.586158 5.541061 4.534991 5.966371 3.686376 47 H 2.666694 8.938641 7.669729 8.971543 8.119378 48 H 2.667234 8.011643 6.727987 8.300470 5.950350 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930615 4.789796 0.000000 39 H 3.049349 4.601051 2.388797 0.000000 40 H 4.991458 6.190288 5.969478 4.938538 0.000000 41 H 4.431850 6.197465 4.713954 2.494737 4.285381 42 H 6.209051 6.989448 4.556525 5.338184 4.226660 43 H 6.830715 5.667189 6.563005 8.233764 9.336176 44 H 7.100965 8.264488 3.740772 4.579038 6.583829 45 H 7.983034 6.760868 7.384996 9.195115 11.159211 46 H 5.409484 4.816088 4.413020 5.909731 9.447325 47 H 9.682692 8.515724 8.761886 10.623757 13.249890 48 H 7.714777 7.085882 6.473774 7.966043 11.864710 41 42 43 44 45 41 H 0.000000 42 H 6.128442 0.000000 43 H 10.391950 7.462612 0.000000 44 H 5.479777 4.155134 9.288929 0.000000 45 H 11.553203 9.164774 2.250785 10.217490 0.000000 46 H 8.368604 8.082446 4.773565 7.752330 4.281213 47 H 13.082172 11.134990 4.694804 11.497461 2.449592 48 H 10.391735 10.284634 6.323477 9.390841 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897529 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1208901659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0810675853 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2618. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3458 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2618. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3326 2924. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000648 -0.000003371 -0.000002099 2 9 0.000000388 -0.000003611 -0.000000952 3 9 0.000000219 -0.000000247 -0.000000783 4 8 -0.000000198 0.000001434 0.000000610 5 7 -0.000000574 -0.000001883 0.000002919 6 7 0.000000381 0.000000237 -0.000001408 7 7 -0.000001009 -0.000000198 0.000004061 8 7 -0.000001130 -0.000002293 0.000005127 9 7 -0.000000425 0.000005337 0.000000746 10 6 0.000000056 -0.000000324 -0.000000049 11 6 0.000000512 -0.000000671 -0.000001963 12 6 -0.000000256 -0.000001931 0.000001362 13 6 0.000000098 -0.000000322 -0.000000255 14 6 0.000000751 0.000001032 -0.000003259 15 6 0.000000440 -0.000001095 -0.000001749 16 6 0.000000235 -0.000001964 -0.000000649 17 6 -0.000000096 0.000001338 -0.000000024 18 6 0.000000360 -0.000000615 -0.000001292 19 6 0.000000274 -0.000001969 -0.000000901 20 6 -0.000000016 0.000001387 -0.000000145 21 6 -0.000000816 -0.000003109 0.000003733 22 6 0.000000513 -0.000002490 -0.000001679 23 6 0.000000157 -0.000000262 -0.000000661 24 6 0.000000178 0.000000649 -0.000000857 25 6 -0.000001266 -0.000000735 0.000005285 26 6 0.000000184 -0.000000031 -0.000000917 27 6 -0.000000021 0.000002560 -0.000000382 28 6 0.000000054 0.000001138 -0.000000370 29 6 -0.000000258 0.000003787 -0.000000085 30 6 -0.000000184 0.000003071 0.000000009 31 6 -0.000000073 0.000004376 0.000000292 32 1 0.000000683 -0.000001940 -0.000002521 33 1 -0.000000344 -0.000001693 0.000001701 34 1 -0.000000053 -0.000003354 0.000000782 35 1 0.000000564 0.000002288 -0.000002705 36 1 0.000000761 0.000001336 -0.000003384 37 1 0.000001093 0.000000739 -0.000004621 38 1 -0.000000539 0.000001443 0.000001944 39 1 -0.000000196 0.000002615 0.000000377 40 1 0.000000431 -0.000003265 -0.000001239 41 1 -0.000000113 0.000002688 0.000000062 42 1 -0.000000578 -0.000004509 0.000003131 43 1 0.000000530 -0.000003444 -0.000001660 44 1 -0.000001560 0.000000352 0.000006368 45 1 0.000000378 -0.000001492 -0.000001282 46 1 -0.000000020 0.000003097 -0.000000414 47 1 0.000000121 0.000000642 -0.000000521 48 1 -0.000000285 0.000005273 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006368 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000029 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= -6.82D-12 DEPred=-7.17D-12 R= 9.52D-01 Trust test= 9.52D-01 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00147 0.00244 0.00310 0.00350 0.00630 Eigenvalues --- 0.00748 0.00989 0.01359 0.01439 0.01600 Eigenvalues --- 0.01807 0.01885 0.01943 0.02114 0.02121 Eigenvalues --- 0.02180 0.02186 0.02200 0.02227 0.02236 Eigenvalues --- 0.02240 0.02244 0.02256 0.02282 0.02288 Eigenvalues --- 0.02315 0.02319 0.02323 0.02335 0.02464 Eigenvalues --- 0.02521 0.02548 0.03179 0.03284 0.03988 Eigenvalues --- 0.04665 0.04922 0.05231 0.05600 0.05669 Eigenvalues --- 0.05737 0.05763 0.05994 0.06421 0.06609 Eigenvalues --- 0.07799 0.08290 0.08676 0.09402 0.12409 Eigenvalues --- 0.14677 0.15395 0.15627 0.15978 0.15990 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16019 Eigenvalues --- 0.16031 0.16050 0.16132 0.16685 0.17324 Eigenvalues --- 0.18572 0.19461 0.20905 0.21960 0.22229 Eigenvalues --- 0.22752 0.23034 0.23265 0.24032 0.24118 Eigenvalues --- 0.24406 0.24749 0.24892 0.25031 0.25098 Eigenvalues --- 0.25258 0.25904 0.26072 0.27246 0.27772 Eigenvalues --- 0.29002 0.29434 0.29779 0.31343 0.31999 Eigenvalues --- 0.32877 0.33314 0.34198 0.34903 0.34957 Eigenvalues --- 0.35041 0.35075 0.35360 0.35456 0.35929 Eigenvalues --- 0.35941 0.35984 0.35996 0.36048 0.36094 Eigenvalues --- 0.36147 0.36248 0.36449 0.36542 0.36611 Eigenvalues --- 0.37695 0.41694 0.42461 0.42971 0.43450 Eigenvalues --- 0.43762 0.45250 0.45833 0.46312 0.46849 Eigenvalues --- 0.47218 0.47396 0.48084 0.48179 0.48477 Eigenvalues --- 0.48825 0.49640 0.49865 0.51588 0.52592 Eigenvalues --- 0.53723 0.53889 0.56368 0.57663 0.61818 Eigenvalues --- 0.65288 0.66915 1.29371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.77612370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46988953D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.342991D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573188 2.602394 2 9 0 -3.555963 -0.942241 1.735053 3 9 0 -6.925345 -0.954848 -1.503788 4 8 0 -0.782270 0.312659 -1.216045 5 7 0 -2.180261 1.986195 0.808024 6 7 0 1.562380 -1.045283 0.237847 7 7 0 -1.971419 2.726861 -0.301257 8 7 0 -3.793149 3.458439 0.801902 9 7 0 8.655558 0.780462 -1.744290 10 6 0 -1.502346 -0.185912 -0.116572 11 6 0 -0.864626 -1.548220 0.272395 12 6 0 -1.373787 0.812790 1.053163 13 6 0 -2.968284 -0.396088 -0.486349 14 6 0 -0.773478 -2.475670 -0.936028 15 6 0 0.490708 -1.367178 0.889015 16 6 0 -3.929218 -0.766688 0.446888 17 6 0 -3.407850 -0.222494 -1.795839 18 6 0 2.654871 -0.936553 1.066536 19 6 0 -5.260996 -0.960844 0.140638 20 6 0 -4.735429 -0.407306 -2.156515 21 6 0 -3.275395 2.425752 1.441444 22 6 0 2.395059 -1.185995 2.386779 23 6 0 -5.638980 -0.773566 -1.176834 24 6 0 3.951072 -0.572954 0.484818 25 6 0 -2.963654 3.596880 -0.256604 26 6 0 5.120257 -0.544729 1.252202 27 6 0 4.025820 -0.245039 -0.872676 28 6 0 6.330430 -0.196301 0.684965 29 6 0 5.231485 0.104088 -1.451107 30 6 0 6.392586 0.130835 -0.673641 31 6 0 7.641050 0.489422 -1.264452 32 1 0 -1.520562 -1.988217 1.024428 33 1 0 -0.330037 1.111101 1.134355 34 1 0 -1.696939 0.379144 1.994455 35 1 0 -0.096422 -2.052532 -1.673585 36 1 0 -1.753611 -2.609459 -1.390723 37 1 0 -0.395715 -3.450325 -0.632495 38 1 0 -1.018343 1.250840 -1.305937 39 1 0 -2.679193 0.058473 -2.541335 40 1 0 -5.972368 -1.243620 0.900861 41 1 0 -5.069652 -0.271770 -3.174075 42 1 0 -3.644151 1.973923 2.347033 43 1 0 3.069483 -1.163989 3.225229 44 1 0 -3.084392 4.355381 -1.011608 45 1 0 5.089838 -0.802603 2.301296 46 1 0 3.122157 -0.267540 -1.463105 47 1 0 7.229058 -0.178265 1.284217 48 1 0 5.281116 0.356985 -2.500295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430258 0.000000 3 F 8.720033 4.673648 0.000000 4 O 4.523476 4.239944 6.279072 0.000000 5 N 4.942825 3.365662 6.042354 2.975223 0.000000 6 N 2.557727 5.333824 8.665042 3.074930 4.849982 7 N 5.855509 4.485493 6.288279 2.842407 1.350076 8 N 7.009364 4.504777 5.882514 4.799316 2.183792 9 N 9.330047 12.813851 15.679084 9.464168 11.197458 10 C 3.789018 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122479 6.343441 2.384346 3.809184 12 C 3.545658 2.882187 6.362573 2.397776 1.444774 13 C 4.969490 2.361838 4.123801 2.411106 2.823412 14 C 3.953872 4.150699 6.362446 2.802368 4.992895 15 C 1.743993 4.155947 7.803420 2.978859 4.287860 16 C 5.207842 1.352592 3.580129 3.719356 3.281407 17 C 6.196310 3.606545 3.604776 2.741572 3.628413 18 C 2.534032 6.246712 9.919045 4.310992 5.655775 19 C 6.517454 2.334446 2.339708 4.849884 4.315249 20 C 7.349438 4.101414 2.349807 4.126778 4.587616 21 C 5.786434 3.392389 5.781435 4.212253 1.339309 22 C 1.710950 5.991564 10.102469 5.032070 5.786952 23 C 7.459577 3.584201 1.339588 4.976852 4.849606 24 C 3.972344 7.619386 11.063311 5.107032 6.651838 25 C 6.974172 4.992109 6.161875 4.057717 2.083613 26 C 4.695261 8.698733 12.363665 6.455012 7.739536 27 C 4.961881 8.047968 10.992278 4.852491 6.805777 28 C 6.066076 9.969949 13.456657 7.379931 8.786938 29 C 6.276551 9.405619 12.202977 6.021961 7.973705 30 C 6.749781 10.292081 13.387873 7.197627 8.895583 31 C 8.172932 11.679889 14.639777 8.425314 10.148578 32 H 2.789927 2.396229 6.055692 3.295273 4.034599 33 H 3.242050 3.870873 7.397705 2.523174 2.072586 34 H 3.183091 2.295500 6.430666 3.338914 2.055196 35 H 4.383784 4.981966 6.918666 2.504767 5.178038 36 H 4.821766 3.974741 5.431147 3.084281 5.112392 37 H 3.909436 4.677920 7.044333 3.827532 5.900462 38 H 5.133300 4.527333 6.308478 0.971594 2.521831 39 H 6.389701 4.478577 4.486996 2.327943 3.896570 40 H 6.934935 2.574047 2.602670 5.817250 4.982008 41 H 8.297134 5.180765 2.588447 4.749429 5.413326 42 H 5.647117 2.980991 5.845747 4.862682 2.124070 43 H 2.443400 6.794582 11.059111 6.061469 6.582276 44 H 7.928056 5.985928 6.572192 4.656733 3.121147 45 H 4.425357 8.665450 12.604225 6.935211 7.928530 46 H 4.888329 7.435101 10.071065 3.955025 6.192978 47 H 6.764525 10.821441 14.447255 8.406765 9.666795 48 H 7.096620 9.885349 12.317127 6.198057 8.322947 6 7 8 9 10 6 N 0.000000 7 N 5.196868 0.000000 8 N 7.020211 2.251859 0.000000 9 N 7.587845 10.899699 12.985567 0.000000 10 C 3.202604 2.956076 4.401439 10.332780 0.000000 11 C 2.478809 4.453132 5.824368 10.006182 1.553662 12 C 3.569069 2.419770 3.593870 10.412231 1.543442 13 C 4.633878 3.283414 4.146972 11.750761 1.526396 14 C 2.979971 5.376275 6.881313 10.008117 2.538848 15 C 1.294650 4.923410 6.453340 8.843723 2.525640 16 C 5.502632 4.074013 4.242198 12.867459 2.558221 17 C 5.432867 3.604969 4.521723 12.105139 2.540122 18 C 1.375530 6.057559 7.807877 6.845226 4.386987 19 C 6.824591 4.961427 4.703393 14.151168 3.846314 20 C 6.767746 4.572169 4.958236 13.449879 3.829257 21 C 6.074602 2.197277 1.320427 12.458070 3.520213 22 C 2.308910 6.449970 7.897881 7.754130 4.738850 23 C 7.344028 5.144961 5.023181 14.389956 4.310596 24 C 2.447435 6.825144 8.736454 5.378926 5.500112 25 C 6.502242 1.320401 1.351911 12.047884 4.057653 26 C 3.733357 7.962939 9.781458 4.820109 6.772086 27 C 2.818189 6.717558 8.812278 4.821393 5.579947 28 C 4.863639 8.856534 10.763719 3.501653 7.873686 29 C 4.199518 7.751317 9.887959 3.502529 6.870921 30 C 5.054202 8.765535 10.816625 2.586377 7.920896 31 C 6.446895 9.916322 11.992739 1.159385 9.239881 32 H 3.318489 4.918605 5.905949 10.903431 2.133194 33 H 3.005821 2.714000 4.196864 9.441230 2.149737 34 H 3.967093 3.295058 3.911308 11.014239 2.193989 35 H 2.723921 5.314272 7.082699 9.199348 2.808056 36 H 4.011818 5.450751 6.766587 10.952962 2.749578 37 H 3.221158 6.383587 7.831415 10.052919 3.485283 38 H 3.783594 2.023950 4.125049 9.695244 1.926942 39 H 5.189709 3.555164 4.896724 11.385654 2.706321 40 H 7.566462 5.763453 5.183449 15.002331 4.704786 41 H 7.498225 5.181112 5.599314 13.839539 4.699082 42 H 6.377478 3.221550 2.147886 13.017146 3.914277 43 H 3.348119 7.279115 8.621779 7.725364 5.746815 44 H 7.233312 2.096517 2.143750 12.294035 4.891554 45 H 4.093858 8.312145 9.965547 5.620251 7.048637 46 H 2.435370 6.021697 8.175245 5.638785 4.817244 47 H 5.827336 9.777640 11.616681 3.482228 8.843058 48 H 4.826259 7.940487 10.142278 3.483925 7.210563 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526027 3.889887 3.056803 0.000000 15 C 1.499975 2.873246 3.846981 2.481472 0.000000 16 C 3.167485 3.064725 1.389845 3.846007 4.482388 17 C 3.535977 3.650484 1.392163 3.571553 4.870061 18 C 3.659461 4.392092 5.858620 4.258254 2.213720 19 C 4.437391 4.369081 2.443070 4.857131 5.814402 20 C 4.710033 4.805341 2.431539 4.633009 6.124468 21 C 4.792800 2.523592 3.431251 5.994656 5.373548 22 C 3.902226 4.469662 6.135492 4.769061 2.429543 23 C 5.049239 5.067670 2.784220 5.160258 6.495628 24 C 4.918049 5.531494 6.989415 5.287769 3.573274 25 C 5.581918 3.463282 3.999575 6.491098 6.155236 26 C 6.147018 6.637400 8.274608 6.576701 4.716042 27 C 5.189020 5.829547 7.006394 5.292730 4.106065 28 C 7.332579 7.778740 9.374324 7.634700 5.959442 29 C 6.546995 7.099525 8.271465 6.555917 5.487783 30 C 7.508750 7.985203 9.377559 7.629888 6.286343 31 C 8.880338 9.313603 10.674621 8.927705 7.694920 32 H 1.090598 2.804997 2.629300 2.153865 2.109321 33 H 2.846181 1.088576 3.443639 4.165100 2.622152 34 H 2.715321 1.085590 2.893387 4.194100 3.009557 35 H 2.152047 4.156547 3.521494 1.086941 2.716864 36 H 2.163905 4.222397 2.681852 1.088718 3.431827 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217064 2.425610 2.680740 3.752822 3.734845 39 H 3.713650 3.897884 2.124422 3.553961 4.883447 40 H 5.155267 5.039738 3.415726 5.649828 6.464267 41 H 5.584776 5.718848 3.413953 5.321949 6.973250 42 H 4.943214 2.859524 3.755237 6.230420 5.512334 43 H 4.933971 5.326179 7.128823 5.814200 3.485580 44 H 6.436500 4.442905 4.781824 7.211747 7.010092 45 H 6.334668 6.778332 8.536366 6.903470 4.844098 46 H 4.532829 5.264241 6.169606 4.508838 3.696782 47 H 8.270929 8.662824 10.352204 8.616736 6.853836 48 H 7.006265 7.557947 8.525003 6.865054 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615364 6.742378 0.000000 19 C 1.380261 2.780153 7.969870 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407095 4.184585 6.827423 4.135667 4.806581 22 C 6.628384 7.217782 1.368491 7.981918 8.490686 23 C 2.357925 2.380082 8.593442 1.383357 1.382146 24 C 7.882762 7.712194 1.466539 9.226652 9.080714 25 C 4.524151 4.141760 7.339655 5.119417 4.773087 26 C 9.087947 9.062173 2.503222 10.448881 10.429418 27 C 8.080594 7.490807 2.473506 9.369319 8.856301 28 C 10.278248 10.049336 3.768726 11.629358 11.426800 29 C 9.395696 8.652376 3.749719 10.665828 10.004924 30 C 10.421169 9.870801 4.258878 11.732893 11.239272 31 C 11.763401 11.084556 5.685850 13.059109 12.440946 32 H 2.761758 3.825381 4.306044 3.978369 4.790934 33 H 4.117379 4.453925 3.620382 5.440109 5.704636 34 H 2.948043 4.201846 4.640081 4.234939 5.203986 35 H 4.565098 3.785438 4.040208 5.581757 4.945743 36 H 3.392033 2.932273 5.317091 4.167103 3.785123 37 H 4.566466 4.565656 4.302538 5.519620 5.515045 38 H 3.951710 2.849643 4.889357 4.998423 4.158084 39 H 3.342594 1.079652 6.516061 3.859753 2.143162 40 H 2.146629 3.858968 8.634292 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347052 4.695047 7.056077 4.011885 5.209902 43 H 7.540480 8.249447 2.209884 8.885542 9.510646 44 H 5.392266 4.655812 8.078514 5.858970 5.169132 45 H 9.207795 9.451653 2.733430 10.575124 10.796491 46 H 7.322507 6.538634 2.658010 8.563288 7.889360 47 H 11.205109 11.073956 4.641720 12.566688 12.451507 48 H 9.735439 8.736714 4.614399 10.947480 10.051541 21 22 23 24 25 21 C 0.000000 22 C 6.789140 0.000000 23 C 4.762095 8.798593 0.000000 24 C 7.882207 2.532677 9.735011 0.000000 25 C 2.086167 7.653704 5.206246 8.108678 0.000000 26 C 8.907667 3.020793 11.032396 1.398810 9.207553 27 C 8.111474 3.764150 9.684019 1.398536 7.999540 28 C 9.985954 4.400319 12.127090 2.417286 10.082398 29 C 9.280300 4.943581 10.909286 2.417777 8.988144 30 C 10.159236 5.203887 12.075998 2.792551 9.986321 31 C 11.412275 6.607491 13.340241 4.219542 11.096477 32 H 4.768276 4.222754 4.825174 5.677405 5.909050 33 H 3.240022 3.777746 6.089208 4.646055 3.879408 34 H 2.643094 4.398640 5.188979 5.923303 4.126216 35 H 6.313818 4.841995 5.709857 4.819757 6.491896 36 H 5.974139 5.788544 4.302598 6.341010 6.424101 37 H 6.864550 4.693786 5.912121 5.331248 7.509907 38 H 3.744704 5.587990 5.046304 5.588211 3.223234 39 H 4.671402 7.182134 3.363702 7.315512 4.221521 40 H 4.585867 8.498536 2.156134 9.954774 5.815714 41 H 5.639060 9.353118 2.136564 9.739182 5.283306 42 H 1.077135 6.816063 4.893432 8.224465 3.142609 43 H 7.505038 1.076257 9.765650 2.938771 8.437285 44 H 3.126886 8.501781 5.732305 8.719262 1.077002 45 H 9.007704 2.723258 11.278554 2.156182 9.526649 46 H 7.524552 4.024157 8.780407 2.138873 7.309342 47 H 10.823546 5.059516 13.114784 3.397059 10.978033 48 H 9.645257 5.881633 11.057947 3.397750 9.138233 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799707 6.115557 8.060042 7.489737 8.366107 33 H 5.697487 4.984053 6.802430 6.215240 7.030180 34 H 6.919439 6.431176 8.153806 7.742778 8.521785 35 H 6.168260 4.571801 7.093150 5.752139 6.919119 36 H 7.648413 6.265834 8.688126 7.493901 8.624613 37 H 6.513103 5.466399 7.587186 6.705920 7.675118 38 H 6.888435 5.279105 7.749991 6.355821 7.521707 39 H 8.694032 6.916195 9.573256 7.985581 9.262327 40 H 11.120171 10.203252 12.349183 11.527115 12.540346 41 H 11.113085 9.382152 12.035769 10.450996 11.738703 42 H 9.184612 8.609226 10.342369 9.833568 10.642252 43 H 2.912386 4.307188 4.245366 5.305694 5.284011 44 H 9.821007 8.469846 10.594104 9.349891 10.381432 45 H 1.080751 3.393686 2.125840 3.862988 3.379159 46 H 3.382621 1.079686 3.861644 2.141849 3.387870 47 H 2.140646 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347394 3.321929 0.000000 34 H 9.890940 2.564461 1.773120 0.000000 35 H 8.154593 3.051489 4.236470 4.682864 0.000000 36 H 9.893365 2.504637 4.716477 4.516015 1.771004 37 H 8.972768 2.479603 4.892104 4.822746 1.768409 38 H 8.692903 4.021731 2.539354 3.480364 3.449256 39 H 10.407861 4.271538 4.487456 4.651994 3.446743 40 H 13.893062 4.515337 6.118426 4.701978 6.465976 41 H 12.875870 5.759310 6.552775 6.205851 5.491411 42 H 11.941622 4.685879 3.632960 2.541508 6.705526 43 H 6.617419 5.156685 4.593966 5.158958 5.900071 44 H 11.403713 6.843409 4.766234 5.174157 7.101234 45 H 4.570840 6.836188 5.865071 6.895725 6.652766 46 H 4.586159 5.541064 4.534875 5.966289 3.686428 47 H 2.666694 8.938639 7.669735 8.971542 8.119367 48 H 2.667234 8.011646 6.727883 8.300393 5.950389 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930613 4.789795 0.000000 39 H 3.049339 4.601044 2.388802 0.000000 40 H 4.991471 6.190297 5.969477 4.938538 0.000000 41 H 4.431846 6.197461 4.713957 2.494737 4.285381 42 H 6.209054 6.989448 4.556523 5.338186 4.226652 43 H 6.830713 5.667183 6.563017 8.233769 9.336172 44 H 7.100965 8.264488 3.740771 4.579047 6.583825 45 H 7.983015 6.760833 7.385028 9.195128 11.159217 46 H 5.409523 4.816166 4.412926 5.909698 9.447298 47 H 9.682683 8.515710 8.761898 10.623762 13.249890 48 H 7.714811 7.085950 6.473688 7.966010 11.864682 41 42 43 44 45 41 H 0.000000 42 H 6.128444 0.000000 43 H 10.391952 7.462613 0.000000 44 H 5.479786 4.155134 9.288940 0.000000 45 H 11.553212 9.164810 2.250797 10.217542 0.000000 46 H 8.368582 8.082340 4.773560 7.752193 4.281212 47 H 13.082177 11.134997 4.694810 11.497478 2.449594 48 H 10.391713 10.284525 6.323473 9.390691 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897521 0.0621768 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1219810976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0821585085 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1610 986. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 40. Iteration 1 A^-1*A deviation from orthogonality is 4.18D-15 for 3324 2786. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000704 -0.000003469 -0.000002017 2 9 0.000000387 -0.000003587 -0.000001078 3 9 0.000000226 -0.000000248 -0.000000767 4 8 -0.000000096 0.000001302 0.000000671 5 7 -0.000000871 -0.000001990 0.000003005 6 7 0.000000284 0.000000196 -0.000001485 7 7 -0.000000808 -0.000000252 0.000004074 8 7 -0.000001321 -0.000002621 0.000005149 9 7 -0.000000301 0.000005340 0.000000703 10 6 0.000000072 -0.000000222 -0.000000114 11 6 0.000000441 -0.000000663 -0.000001871 12 6 -0.000000271 -0.000001875 0.000001309 13 6 -0.000000031 -0.000000370 -0.000000101 14 6 0.000000761 0.000000975 -0.000003315 15 6 0.000000481 -0.000000975 -0.000001831 16 6 0.000000177 -0.000002025 -0.000000690 17 6 -0.000000075 0.000001344 -0.000000017 18 6 0.000000266 -0.000000712 -0.000001353 19 6 0.000000509 -0.000001943 -0.000000786 20 6 -0.000000019 0.000001403 -0.000000194 21 6 -0.000000594 -0.000002950 0.000003893 22 6 0.000000476 -0.000002398 -0.000001595 23 6 0.000000054 -0.000000282 -0.000000673 24 6 0.000000234 0.000000677 -0.000000822 25 6 -0.000001266 -0.000000483 0.000005300 26 6 0.000000261 -0.000000034 -0.000000790 27 6 0.000000064 0.000002603 -0.000000608 28 6 0.000000149 0.000001187 -0.000000364 29 6 -0.000000236 0.000003758 -0.000000107 30 6 -0.000000119 0.000003098 -0.000000108 31 6 -0.000000477 0.000004296 0.000000456 32 1 0.000000695 -0.000001903 -0.000002576 33 1 -0.000000368 -0.000001650 0.000001774 34 1 -0.000000053 -0.000003356 0.000000704 35 1 0.000000580 0.000002264 -0.000002735 36 1 0.000000823 0.000001353 -0.000003347 37 1 0.000001081 0.000000756 -0.000004625 38 1 -0.000000598 0.000001447 0.000001961 39 1 -0.000000223 0.000002639 0.000000379 40 1 0.000000406 -0.000003275 -0.000001256 41 1 -0.000000120 0.000002699 0.000000006 42 1 -0.000000493 -0.000004463 0.000002986 43 1 0.000000559 -0.000003442 -0.000001614 44 1 -0.000001532 0.000000353 0.000006326 45 1 0.000000381 -0.000001448 -0.000001291 46 1 0.000000025 0.000003066 -0.000000408 47 1 0.000000087 0.000000658 -0.000000486 48 1 -0.000000311 0.000005223 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006326 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000056 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 DE= 4.41D-11 DEPred=-1.34D-11 R=-3.28D+00 Trust test=-3.28D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00137 0.00215 0.00302 0.00346 0.00636 Eigenvalues --- 0.00747 0.00989 0.01382 0.01433 0.01600 Eigenvalues --- 0.01813 0.01885 0.01939 0.02113 0.02121 Eigenvalues --- 0.02180 0.02187 0.02201 0.02226 0.02236 Eigenvalues --- 0.02240 0.02246 0.02256 0.02284 0.02289 Eigenvalues --- 0.02315 0.02319 0.02323 0.02334 0.02465 Eigenvalues --- 0.02525 0.02553 0.03177 0.03285 0.04011 Eigenvalues --- 0.04774 0.04923 0.05248 0.05602 0.05672 Eigenvalues --- 0.05756 0.05768 0.06001 0.06486 0.06610 Eigenvalues --- 0.07826 0.08286 0.08672 0.09384 0.12446 Eigenvalues --- 0.14816 0.15364 0.15632 0.15989 0.15991 Eigenvalues --- 0.16000 0.16002 0.16005 0.16012 0.16024 Eigenvalues --- 0.16043 0.16058 0.16133 0.16765 0.17329 Eigenvalues --- 0.18631 0.19523 0.21097 0.21964 0.22267 Eigenvalues --- 0.22840 0.23066 0.23290 0.24057 0.24217 Eigenvalues --- 0.24434 0.24743 0.24928 0.25051 0.25139 Eigenvalues --- 0.25252 0.25892 0.26092 0.27295 0.27846 Eigenvalues --- 0.29025 0.29454 0.29778 0.31499 0.32222 Eigenvalues --- 0.32890 0.33399 0.34225 0.34942 0.34967 Eigenvalues --- 0.35058 0.35079 0.35385 0.35466 0.35930 Eigenvalues --- 0.35949 0.35988 0.36006 0.36055 0.36113 Eigenvalues --- 0.36151 0.36259 0.36468 0.36567 0.36622 Eigenvalues --- 0.37661 0.41708 0.42489 0.42972 0.43459 Eigenvalues --- 0.43753 0.45282 0.46056 0.46333 0.46822 Eigenvalues --- 0.47228 0.47405 0.48090 0.48189 0.48478 Eigenvalues --- 0.48940 0.49638 0.49923 0.51664 0.52708 Eigenvalues --- 0.53746 0.53918 0.56381 0.57651 0.62078 Eigenvalues --- 0.65358 0.66842 1.29405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.07661198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44643 0.55357 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 -0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 -0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 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2.04162 0.00000 -0.00000 0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 -0.00000 0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 -0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 -0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 -0.00000 0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 -0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 -0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92978 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 -0.00000 0.00000 1.92137 A13 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 -0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 -0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00413 D25 3.13205 0.00000 0.00000 0.00000 0.00000 3.13205 D26 0.01740 -0.00000 -0.00000 -0.00000 -0.00000 0.01740 D27 -3.13018 -0.00000 -0.00000 -0.00000 -0.00000 -3.13018 D28 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D29 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D30 -0.91864 -0.00000 -0.00000 0.00000 -0.00000 -0.91864 D31 1.23424 -0.00000 -0.00000 0.00000 -0.00000 1.23423 D32 -2.99908 -0.00000 -0.00000 0.00000 -0.00000 -2.99908 D33 -2.97987 -0.00000 -0.00000 -0.00000 -0.00000 -2.97987 D34 -0.82700 -0.00000 -0.00000 -0.00000 -0.00000 -0.82700 D35 1.22287 -0.00000 -0.00000 -0.00000 -0.00000 1.22287 D36 1.17620 0.00000 -0.00000 0.00000 -0.00000 1.17620 D37 -2.95411 -0.00000 -0.00000 0.00000 -0.00000 -2.95411 D38 -0.90424 -0.00000 -0.00000 0.00000 -0.00000 -0.90424 D39 1.28842 0.00000 0.00000 0.00000 0.00000 1.28843 D40 -0.79379 0.00000 -0.00000 -0.00000 -0.00000 -0.79379 D41 -2.89761 0.00000 -0.00000 0.00000 -0.00000 -2.89761 D42 -2.94919 0.00000 0.00000 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0.00000 -0.00000 3.13802 D97 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D98 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D99 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D100 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13887 -0.00000 -0.00000 -0.00000 -0.00000 -3.13887 D102 0.00940 -0.00000 -0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 0.00000 -0.00000 0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 -0.00000 -0.00000 -0.00000 -3.13205 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 -0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D111 3.13306 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 -0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.776446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573172 2.602392 2 9 0 -3.555965 -0.942259 1.735046 3 9 0 -6.925342 -0.954854 -1.503800 4 8 0 -0.782272 0.312675 -1.216038 5 7 0 -2.180274 1.986194 0.808038 6 7 0 1.562383 -1.045279 0.237843 7 7 0 -1.971436 2.726865 -0.301240 8 7 0 -3.793166 3.458434 0.801926 9 7 0 8.655573 0.780425 -1.744296 10 6 0 -1.502347 -0.185905 -0.116570 11 6 0 -0.864623 -1.548213 0.272391 12 6 0 -1.373797 0.812791 1.053172 13 6 0 -2.968284 -0.396085 -0.486351 14 6 0 -0.773472 -2.475658 -0.936037 15 6 0 0.490710 -1.367169 0.889011 16 6 0 -3.929218 -0.766696 0.446882 17 6 0 -3.407850 -0.222482 -1.795840 18 6 0 2.654874 -0.936545 1.066532 19 6 0 -5.260995 -0.960856 0.140628 20 6 0 -4.735427 -0.407297 -2.156520 21 6 0 -3.275408 2.425745 1.441462 22 6 0 2.395060 -1.185980 2.386777 23 6 0 -5.638979 -0.773568 -1.176843 24 6 0 3.951076 -0.572953 0.484814 25 6 0 -2.963673 3.596882 -0.256581 26 6 0 5.120254 -0.544693 1.252208 27 6 0 4.025835 -0.245082 -0.872690 28 6 0 6.330429 -0.196274 0.684971 29 6 0 5.231502 0.104035 -1.451121 30 6 0 6.392596 0.130817 -0.673646 31 6 0 7.641063 0.489394 -1.264457 32 1 0 -1.520558 -1.988216 1.024421 33 1 0 -0.330047 1.111106 1.134369 34 1 0 -1.696950 0.379137 1.994459 35 1 0 -0.096417 -2.052514 -1.673591 36 1 0 -1.753605 -2.609446 -1.390733 37 1 0 -0.395707 -3.450312 -0.632507 38 1 0 -1.018350 1.250855 -1.305927 39 1 0 -2.679193 0.058494 -2.541333 40 1 0 -5.972367 -1.243641 0.900847 41 1 0 -5.069649 -0.271754 -3.174079 42 1 0 -3.644161 1.973912 2.347050 43 1 0 3.069483 -1.163972 3.225227 44 1 0 -3.084414 4.355386 -1.011582 45 1 0 5.089828 -0.802530 2.301311 46 1 0 3.122178 -0.267609 -1.463127 47 1 0 7.229052 -0.178211 1.284230 48 1 0 5.281140 0.356897 -2.500318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523468 4.239944 6.279073 0.000000 5 N 4.942815 3.365665 6.042352 2.975224 0.000000 6 N 2.557727 5.333828 8.665044 3.074933 4.849993 7 N 5.855499 4.485495 6.288275 2.842408 1.350076 8 N 7.009353 4.504783 5.882517 4.799319 2.183792 9 N 9.330047 12.813864 15.679093 9.464183 11.197494 10 C 3.789013 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122477 6.343441 2.384346 3.809184 12 C 3.545649 2.882188 6.362572 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411107 2.823412 14 C 3.953877 4.150694 6.362445 2.802370 4.992895 15 C 1.743993 4.155948 7.803421 2.978857 4.287862 16 C 5.207841 1.352592 3.580129 3.719357 3.281408 17 C 6.196308 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246716 9.919046 4.310991 5.655783 19 C 6.517454 2.334446 2.339708 4.849885 4.315249 20 C 7.349437 4.101414 2.349807 4.126779 4.587614 21 C 5.786424 3.392396 5.781440 4.212256 1.339309 22 C 1.710950 5.991565 10.102470 5.032065 5.786950 23 C 7.459577 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619392 11.063314 5.107036 6.651855 25 C 6.974162 4.992112 6.161873 4.057719 2.083613 26 C 4.695260 8.698734 12.363664 6.455008 7.739534 27 C 4.961883 8.047983 10.992287 4.852512 6.805824 28 C 6.066075 9.969952 13.456658 7.379931 8.786945 29 C 6.276552 9.405635 12.202987 6.021982 7.973754 30 C 6.749781 10.292092 13.387879 7.197637 8.895612 31 C 8.172932 11.679901 14.639785 8.425327 10.148611 32 H 2.789928 2.396225 6.055694 3.295273 4.034598 33 H 3.242037 3.870874 7.397705 2.523175 2.072585 34 H 3.183084 2.295500 6.430664 3.338914 2.055196 35 H 4.383787 4.981962 6.918664 2.504770 5.178041 36 H 4.821770 3.974734 5.431144 3.084282 5.112391 37 H 3.909444 4.677913 7.044331 3.827533 5.900462 38 H 5.133292 4.527334 6.308476 0.971594 2.521833 39 H 6.389699 4.478577 4.486996 2.327945 3.896567 40 H 6.934935 2.574047 2.602669 5.817251 4.982009 41 H 8.297134 5.180765 2.588447 4.749430 5.413323 42 H 5.647108 2.981002 5.845756 4.862685 2.124070 43 H 2.443400 6.794583 11.059112 6.061463 6.582272 44 H 7.928045 5.985930 6.572189 4.656734 3.121146 45 H 4.425355 8.665444 12.604221 6.935199 7.928508 46 H 4.888332 7.435123 10.071078 3.955061 6.193045 47 H 6.764523 10.821441 14.447254 8.406760 9.666790 48 H 7.096622 9.885370 12.317141 6.198088 8.323013 6 7 8 9 10 6 N 0.000000 7 N 5.196880 0.000000 8 N 7.020223 2.251859 0.000000 9 N 7.587846 10.899741 12.985610 0.000000 10 C 3.202609 2.956075 4.401441 10.332794 0.000000 11 C 2.478809 4.453131 5.824369 10.006183 1.553662 12 C 3.569080 2.419770 3.593870 10.412258 1.543442 13 C 4.633881 3.283412 4.146975 11.750772 1.526396 14 C 2.979966 5.376275 6.881315 10.008109 2.538849 15 C 1.294650 4.923411 6.453342 8.843724 2.525640 16 C 5.502635 4.074012 4.242203 12.867471 2.558221 17 C 5.432870 3.604964 4.521724 12.105149 2.540123 18 C 1.375531 6.057567 7.807885 6.845226 4.386990 19 C 6.824593 4.961425 4.703398 14.151178 3.846314 20 C 6.767748 4.572164 4.958238 13.449888 3.829258 21 C 6.074613 2.197277 1.320427 12.458107 3.520216 22 C 2.308910 6.449967 7.897878 7.754130 4.738848 23 C 7.344030 5.144958 5.023185 14.389965 4.310597 24 C 2.447435 6.825162 8.736472 5.378926 5.500118 25 C 6.502253 1.320401 1.351911 12.047929 4.057653 26 C 3.733358 7.962936 9.781454 4.820109 6.772085 27 C 2.818189 6.717610 8.812329 4.821393 5.579966 28 C 4.863640 8.856541 10.763724 3.501652 7.873688 29 C 4.199519 7.751373 9.888015 3.502529 6.870941 30 C 5.054203 8.765568 10.816658 2.586377 7.920908 31 C 6.446896 9.916360 11.992778 1.159385 9.239893 32 H 3.318488 4.918604 5.905950 10.903431 2.133194 33 H 3.005836 2.714002 4.196863 9.441262 2.149738 34 H 3.967104 3.295058 3.911308 11.014265 2.193989 35 H 2.723916 5.314275 7.082703 9.199340 2.808058 36 H 4.011814 5.450749 6.766589 10.952954 2.749577 37 H 3.221151 6.383587 7.831417 10.052904 3.485283 38 H 3.783601 2.023951 4.125052 9.695269 1.926941 39 H 5.189711 3.555157 4.896724 11.385665 2.706321 40 H 7.566464 5.763453 5.183455 15.002341 4.704786 41 H 7.498227 5.181105 5.599315 13.839547 4.699082 42 H 6.377489 3.221550 2.147886 13.017179 3.914280 43 H 3.348119 7.279111 8.621774 7.725363 5.746813 44 H 7.233323 2.096517 2.143750 12.294084 4.891554 45 H 4.093861 8.312121 9.965518 5.620250 7.048628 46 H 2.435370 6.021773 8.175319 5.638785 4.817273 47 H 5.827338 9.777635 11.616673 3.482228 8.843056 48 H 4.826259 7.940564 10.142356 3.483926 7.210589 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846004 4.482389 17 C 3.535978 3.650483 1.392163 3.571555 4.870061 18 C 3.659461 4.392100 5.858622 4.258251 2.213720 19 C 4.437390 4.369081 2.443070 4.857127 5.814402 20 C 4.710034 4.805340 2.431539 4.633010 6.124469 21 C 4.792802 2.523592 3.431256 5.994659 5.373550 22 C 3.902226 4.469661 6.135491 4.769062 2.429543 23 C 5.049240 5.067670 2.784220 5.160256 6.495629 24 C 4.918050 5.531509 6.989420 5.287765 3.573274 25 C 5.581919 3.463282 3.999575 6.491100 6.155237 26 C 6.147019 6.637399 8.274607 6.576705 4.716042 27 C 5.189021 5.829585 7.006409 5.292715 4.106066 28 C 7.332581 7.778746 9.374326 7.634702 5.959442 29 C 6.546996 7.099563 8.271481 6.555902 5.487784 30 C 7.508751 7.985226 9.377568 7.629881 6.286344 31 C 8.880339 9.313629 10.674632 8.927698 7.694920 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165103 2.622154 34 H 2.715320 1.085590 2.893386 4.194099 3.009561 35 H 2.152047 4.156550 3.521494 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752822 3.734844 39 H 3.713653 3.897882 2.124422 3.553966 4.883448 40 H 5.155266 5.039738 3.415726 5.649824 6.464268 41 H 5.584778 5.718847 3.413953 5.321951 6.973251 42 H 4.943217 2.859524 3.755243 6.230423 5.512336 43 H 4.933971 5.326176 7.128822 5.814202 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010093 45 H 6.334670 6.778315 8.536359 6.903482 4.844099 46 H 4.532830 5.264295 6.169629 4.508813 3.696783 47 H 8.270930 8.662821 10.352202 8.616742 6.853836 48 H 7.006266 7.557997 8.525025 6.865033 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742379 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407102 4.184588 6.827431 4.135673 4.806585 22 C 6.628384 7.217781 1.368491 7.981919 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882767 7.712198 1.466539 9.226656 9.080717 25 C 4.524153 4.141757 7.339663 5.119418 4.773084 26 C 9.087947 9.062172 2.503222 10.448881 10.429418 27 C 8.080608 7.490820 2.473507 9.369330 8.856311 28 C 10.278250 10.049338 3.768726 11.629360 11.426801 29 C 9.395711 8.652390 3.749720 10.665840 10.004935 30 C 10.421178 9.870809 4.258879 11.732901 11.239278 31 C 11.763411 11.084566 5.685850 13.059118 12.440954 32 H 2.761757 3.825383 4.306044 3.978370 4.790937 33 H 4.117379 4.453925 3.620391 5.440109 5.704636 34 H 2.948042 4.201844 4.640090 4.234937 5.203984 35 H 4.565096 3.785439 4.040206 5.581754 4.945744 36 H 3.392027 2.932275 5.317089 4.167097 3.785123 37 H 4.566462 4.565658 4.302534 5.519615 5.515046 38 H 3.951709 2.849640 4.889361 4.998422 4.158081 39 H 3.342594 1.079652 6.516062 3.859753 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347062 4.695052 7.056084 4.011896 5.209909 43 H 7.540481 8.249446 2.209884 8.885543 9.510646 44 H 5.392267 4.655808 8.078522 5.858969 5.169127 45 H 9.207789 9.451647 2.733430 10.575119 10.796486 46 H 7.322527 6.538653 2.658011 8.563305 7.889376 47 H 11.205108 11.073954 4.641720 12.566687 12.451506 48 H 9.735459 8.736734 4.614400 10.947497 10.051558 21 22 23 24 25 21 C 0.000000 22 C 6.789137 0.000000 23 C 4.762100 8.798593 0.000000 24 C 7.882223 2.532677 9.735014 0.000000 25 C 2.086167 7.653700 5.206244 8.108696 0.000000 26 C 8.907663 3.020791 11.032396 1.398810 9.207549 27 C 8.111521 3.764152 9.684030 1.398536 7.999594 28 C 9.985959 4.400317 12.127092 2.417286 10.082405 29 C 9.280350 4.943582 10.909298 2.417778 8.988203 30 C 10.159265 5.203887 12.076005 2.792551 9.986356 31 C 11.412308 6.607491 13.340249 4.219541 11.096518 32 H 4.768278 4.222755 4.825176 5.677405 5.909050 33 H 3.240020 3.777743 6.089208 4.646074 3.879408 34 H 2.643093 4.398642 5.188977 5.923319 4.126215 35 H 6.313822 4.841996 5.709856 4.819752 6.491899 36 H 5.974142 5.788545 4.302596 6.341006 6.424101 37 H 6.864552 4.693789 5.912119 5.331240 7.509908 38 H 3.744707 5.587986 5.046302 5.588222 3.223236 39 H 4.671403 7.182132 3.363702 7.315515 4.221517 40 H 4.585875 8.498538 2.156133 9.954779 5.815715 41 H 5.639063 9.353117 2.136565 9.739184 5.283302 42 H 1.077135 6.816060 4.893440 8.224480 3.142609 43 H 7.505034 1.076257 9.765651 2.938771 8.437280 44 H 3.126886 8.501777 5.732302 8.719280 1.077002 45 H 9.007678 2.723254 11.278550 2.156183 9.526621 46 H 7.524619 4.024160 8.780422 2.138874 7.309420 47 H 10.823538 5.059514 13.114783 3.397059 10.978026 48 H 9.645324 5.881634 11.057963 3.397750 9.138315 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115556 8.060043 7.489736 8.366107 33 H 5.697486 4.984100 6.802438 6.215287 7.030208 34 H 6.919441 6.431210 8.153813 7.742813 8.521807 35 H 6.168263 4.571784 7.093151 5.752123 6.919112 36 H 7.648416 6.265821 8.688127 7.493887 8.624606 37 H 6.513110 5.466372 7.587188 6.705893 7.675105 38 H 6.888432 5.279140 7.749994 6.355857 7.521727 39 H 8.694030 6.916208 9.573257 7.985596 9.262335 40 H 11.120172 10.203264 12.349185 11.527128 12.540354 41 H 11.113084 9.382161 12.035770 10.451006 11.738709 42 H 9.184607 8.609268 10.342372 9.833612 10.642278 43 H 2.912382 4.307190 4.245363 5.305695 5.284011 44 H 9.821003 8.469902 10.594110 9.349954 10.381469 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347424 3.321927 0.000000 34 H 9.890964 2.564459 1.773120 0.000000 35 H 8.154586 3.051489 4.236475 4.682866 0.000000 36 H 9.893358 2.504637 4.716478 4.516012 1.771004 37 H 8.972754 2.479602 4.892106 4.822745 1.768409 38 H 8.692926 4.021730 2.539357 3.480365 3.449258 39 H 10.407870 4.271541 4.487457 4.651992 3.446747 40 H 13.893071 4.515337 6.118426 4.701977 6.465973 41 H 12.875876 5.759314 6.552775 6.205848 5.491412 42 H 11.941652 4.685882 3.632956 2.541507 6.705531 43 H 6.617418 5.156685 4.593961 5.158959 5.900072 44 H 11.403758 6.843408 4.766234 5.174157 7.101237 45 H 4.570839 6.836191 5.865050 6.895712 6.652777 46 H 4.586158 5.541063 4.534942 5.966336 3.686398 47 H 2.666694 8.938640 7.669731 8.971542 8.119372 48 H 2.667234 8.011644 6.727943 8.300437 5.950366 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930613 4.789796 0.000000 39 H 3.049344 4.601048 2.388798 0.000000 40 H 4.991465 6.190292 5.969476 4.938538 0.000000 41 H 4.431848 6.197463 4.713954 2.494737 4.285381 42 H 6.209057 6.989450 4.556526 5.338190 4.226664 43 H 6.830714 5.667187 6.563012 8.233767 9.336174 44 H 7.100965 8.264488 3.740772 4.579042 6.583826 45 H 7.983026 6.760853 7.385011 9.195121 11.159213 46 H 5.409500 4.816123 4.412982 5.909719 9.447314 47 H 9.682688 8.515719 8.761893 10.623760 13.249890 48 H 7.714792 7.085913 6.473740 7.966030 11.864699 41 42 43 44 45 41 H 0.000000 42 H 6.128450 0.000000 43 H 10.391951 7.462609 0.000000 44 H 5.479779 4.155134 9.288935 0.000000 45 H 11.553207 9.164785 2.250790 10.217514 0.000000 46 H 8.368596 8.082400 4.773563 7.752274 4.281213 47 H 13.082175 11.134988 4.694806 11.497470 2.449593 48 H 10.391727 10.284586 6.323475 9.390780 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212438700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814212902 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1610 986. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2289 1671. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000648 -0.000003365 -0.000002112 2 9 0.000000385 -0.000003612 -0.000000937 3 9 0.000000215 -0.000000249 -0.000000786 4 8 -0.000000228 0.000001430 0.000000622 5 7 -0.000000544 -0.000001822 0.000002883 6 7 0.000000307 0.000000184 -0.000001406 7 7 -0.000001062 -0.000000242 0.000004072 8 7 -0.000001225 -0.000002331 0.000005113 9 7 -0.000000324 0.000005367 0.000000699 10 6 0.000000029 -0.000000338 -0.000000035 11 6 0.000000527 -0.000000668 -0.000001949 12 6 -0.000000256 -0.000001914 0.000001358 13 6 0.000000089 -0.000000323 -0.000000267 14 6 0.000000746 0.000001032 -0.000003253 15 6 0.000000434 -0.000001079 -0.000001779 16 6 0.000000257 -0.000001942 -0.000000706 17 6 -0.000000079 0.000001333 0.000000010 18 6 0.000000383 -0.000000577 -0.000001257 19 6 0.000000270 -0.000001971 -0.000000901 20 6 -0.000000004 0.000001390 -0.000000138 21 6 -0.000000792 -0.000003132 0.000003742 22 6 0.000000505 -0.000002517 -0.000001653 23 6 0.000000156 -0.000000262 -0.000000646 24 6 0.000000187 0.000000649 -0.000000866 25 6 -0.000001132 -0.000000728 0.000005316 26 6 0.000000276 -0.000000018 -0.000000929 27 6 0.000000020 0.000002591 -0.000000461 28 6 0.000000084 0.000001201 -0.000000648 29 6 -0.000000008 0.000003806 0.000000069 30 6 -0.000000009 0.000003115 -0.000000067 31 6 -0.000000596 0.000004229 0.000000538 32 1 0.000000693 -0.000001940 -0.000002535 33 1 -0.000000355 -0.000001691 0.000001702 34 1 -0.000000051 -0.000003350 0.000000766 35 1 0.000000564 0.000002289 -0.000002705 36 1 0.000000768 0.000001337 -0.000003381 37 1 0.000001093 0.000000740 -0.000004628 38 1 -0.000000521 0.000001462 0.000001937 39 1 -0.000000200 0.000002611 0.000000384 40 1 0.000000433 -0.000003264 -0.000001241 41 1 -0.000000122 0.000002688 0.000000058 42 1 -0.000000593 -0.000004510 0.000003133 43 1 0.000000543 -0.000003447 -0.000001654 44 1 -0.000001570 0.000000362 0.000006368 45 1 0.000000362 -0.000001511 -0.000001259 46 1 -0.000000048 0.000003099 -0.000000407 47 1 0.000000064 0.000000625 -0.000000531 48 1 -0.000000319 0.000005266 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006368 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000042 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= -2.91D-11 DEPred=-1.78D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00122 0.00239 0.00307 0.00417 0.00634 Eigenvalues --- 0.00749 0.00991 0.01362 0.01466 0.01601 Eigenvalues --- 0.01809 0.01889 0.01944 0.02114 0.02122 Eigenvalues --- 0.02180 0.02186 0.02201 0.02227 0.02237 Eigenvalues --- 0.02241 0.02244 0.02256 0.02287 0.02290 Eigenvalues --- 0.02316 0.02319 0.02326 0.02337 0.02466 Eigenvalues --- 0.02523 0.02549 0.03178 0.03285 0.04002 Eigenvalues --- 0.04656 0.04923 0.05235 0.05600 0.05672 Eigenvalues --- 0.05752 0.05792 0.06012 0.06422 0.06611 Eigenvalues --- 0.07789 0.08308 0.08702 0.09396 0.12424 Eigenvalues --- 0.14777 0.15373 0.15626 0.15979 0.15992 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16024 Eigenvalues --- 0.16031 0.16056 0.16134 0.16705 0.17334 Eigenvalues --- 0.18634 0.19471 0.20986 0.21954 0.22221 Eigenvalues --- 0.22788 0.23053 0.23241 0.24044 0.24132 Eigenvalues --- 0.24412 0.24748 0.24917 0.25060 0.25116 Eigenvalues --- 0.25272 0.25903 0.26054 0.27254 0.27806 Eigenvalues --- 0.29021 0.29414 0.29792 0.31426 0.32183 Eigenvalues --- 0.32918 0.33347 0.34200 0.34892 0.34958 Eigenvalues --- 0.35042 0.35076 0.35375 0.35458 0.35919 Eigenvalues --- 0.35938 0.35987 0.35992 0.36049 0.36101 Eigenvalues --- 0.36148 0.36261 0.36469 0.36560 0.36623 Eigenvalues --- 0.37624 0.41779 0.42559 0.42971 0.43457 Eigenvalues --- 0.43916 0.45294 0.45903 0.46346 0.46646 Eigenvalues --- 0.47212 0.47390 0.48034 0.48178 0.48477 Eigenvalues --- 0.48849 0.49630 0.49892 0.51655 0.52609 Eigenvalues --- 0.53724 0.53906 0.56388 0.57661 0.61989 Eigenvalues --- 0.65313 0.66898 1.29413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.47341009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51185 0.48815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 -0.00000 0.00000 -0.00000 2.44653 R11 2.59938 0.00000 -0.00000 0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 -0.00000 0.00000 -0.00000 2.49520 R13 2.49524 0.00000 -0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 -0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 -0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 -0.00000 0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 -0.00000 0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 -0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 0.00000 -0.00000 2.63081 R26 2.05402 0.00000 -0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 -0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 -0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 -0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 -0.00000 0.00000 -0.00000 2.77136 R34 2.61417 0.00000 -0.00000 0.00000 -0.00000 2.61417 R35 2.03876 0.00000 -0.00000 0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 -0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 -0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 -0.00000 0.00000 -0.00000 2.64337 R41 2.64285 0.00000 -0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 -0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 0.00000 2.04031 R47 2.64338 -0.00000 -0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 -0.00000 0.00000 1.86543 A3 2.09281 -0.00000 -0.00000 0.00000 -0.00000 2.09281 A4 1.91243 0.00000 -0.00000 0.00000 -0.00000 1.91243 A5 2.26886 0.00000 -0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 -0.00000 0.00000 1.87188 A10 1.89717 -0.00000 -0.00000 0.00000 0.00000 1.89717 A11 1.92979 0.00000 -0.00000 0.00000 -0.00000 1.92979 A12 1.92137 0.00000 -0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 0.00000 1.93124 A15 1.93817 -0.00000 -0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 -0.00000 0.00000 -0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 -0.00000 0.00000 0.00000 1.88460 A21 1.92884 -0.00000 -0.00000 0.00000 -0.00000 1.92884 A22 1.90213 0.00000 -0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 -0.00000 0.00000 1.88114 A24 1.88989 0.00000 -0.00000 0.00000 0.00000 1.88989 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 -0.00000 0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 0.00000 2.13893 A28 2.11056 0.00000 -0.00000 0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 -0.00000 0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 0.00000 1.92208 A33 1.90204 0.00000 -0.00000 0.00000 0.00000 1.90204 A34 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 0.00000 -0.00000 -0.00000 -0.00000 1.89533 A36 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3.13982 -0.00000 -0.00000 0.00000 0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 -0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 -0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 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=-9.489834D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573174 2.602395 2 9 0 -3.555966 -0.942254 1.735048 3 9 0 -6.925342 -0.954855 -1.503799 4 8 0 -0.782270 0.312670 -1.216038 5 7 0 -2.180272 1.986195 0.808033 6 7 0 1.562383 -1.045279 0.237846 7 7 0 -1.971431 2.726865 -0.301246 8 7 0 -3.793164 3.458435 0.801915 9 7 0 8.655567 0.780434 -1.744297 10 6 0 -1.502347 -0.185906 -0.116569 11 6 0 -0.864623 -1.548214 0.272395 12 6 0 -1.373796 0.812792 1.053170 13 6 0 -2.968284 -0.396086 -0.486350 14 6 0 -0.773473 -2.475662 -0.936030 15 6 0 0.490709 -1.367170 0.889015 16 6 0 -3.929218 -0.766695 0.446883 17 6 0 -3.407848 -0.222486 -1.795840 18 6 0 2.654874 -0.936546 1.066534 19 6 0 -5.260995 -0.960854 0.140629 20 6 0 -4.735426 -0.407301 -2.156520 21 6 0 -3.275406 2.425748 1.441455 22 6 0 2.395061 -1.185983 2.386779 23 6 0 -5.638978 -0.773569 -1.176842 24 6 0 3.951075 -0.572954 0.484815 25 6 0 -2.963668 3.596882 -0.256590 26 6 0 5.120257 -0.544713 1.252203 27 6 0 4.025829 -0.245061 -0.872684 28 6 0 6.330432 -0.196291 0.684966 29 6 0 5.231495 0.104059 -1.451116 30 6 0 6.392593 0.130822 -0.673646 31 6 0 7.641058 0.489401 -1.264458 32 1 0 -1.520559 -1.988215 1.024427 33 1 0 -0.330046 1.111106 1.134368 34 1 0 -1.696950 0.379141 1.994459 35 1 0 -0.096417 -2.052521 -1.673586 36 1 0 -1.753606 -2.609451 -1.390726 37 1 0 -0.395709 -3.450316 -0.632499 38 1 0 -1.018347 1.250850 -1.305929 39 1 0 -2.679191 0.058487 -2.541334 40 1 0 -5.972367 -1.243636 0.900849 41 1 0 -5.069647 -0.271761 -3.174080 42 1 0 -3.644161 1.973916 2.347042 43 1 0 3.069485 -1.163974 3.225229 44 1 0 -3.084407 4.355385 -1.011592 45 1 0 5.089835 -0.802568 2.301302 46 1 0 3.122168 -0.267573 -1.463116 47 1 0 7.229057 -0.178243 1.284221 48 1 0 5.281129 0.356938 -2.500309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430260 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523470 4.239944 6.279073 0.000000 5 N 4.942820 3.365665 6.042353 2.975224 0.000000 6 N 2.557727 5.333828 8.665043 3.074931 4.849991 7 N 5.855502 4.485495 6.288277 2.842408 1.350076 8 N 7.009358 4.504782 5.882515 4.799318 2.183792 9 N 9.330046 12.813861 15.679088 9.464177 11.197485 10 C 3.789015 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122477 6.343441 2.384346 3.809184 12 C 3.545653 2.882188 6.362573 2.397776 1.444774 13 C 4.969490 2.361838 4.123801 2.411107 2.823412 14 C 3.953875 4.150694 6.362444 2.802370 4.992895 15 C 1.743993 4.155948 7.803421 2.978857 4.287862 16 C 5.207843 1.352592 3.580129 3.719357 3.281409 17 C 6.196310 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246717 9.919046 4.310990 5.655783 19 C 6.517456 2.334446 2.339708 4.849885 4.315249 20 C 7.349439 4.101414 2.349807 4.126779 4.587615 21 C 5.786429 3.392395 5.781438 4.212255 1.339309 22 C 1.710950 5.991567 10.102471 5.032066 5.786953 23 C 7.459579 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619392 11.063312 5.107034 6.651852 25 C 6.974166 4.992113 6.161875 4.057719 2.083613 26 C 4.695260 8.698737 12.363665 6.455010 7.739542 27 C 4.961882 8.047978 10.992281 4.852502 6.805807 28 C 6.066075 9.969954 13.456658 7.379931 8.786949 29 C 6.276551 9.405630 12.202981 6.021972 7.973737 30 C 6.749781 10.292090 13.387876 7.197633 8.895605 31 C 8.172932 11.679898 14.639780 8.425321 10.148603 32 H 2.789928 2.396226 6.055694 3.295273 4.034598 33 H 3.242041 3.870873 7.397705 2.523176 2.072585 34 H 3.183089 2.295500 6.430664 3.338914 2.055196 35 H 4.383786 4.981962 6.918663 2.504770 5.178041 36 H 4.821769 3.974734 5.431144 3.084283 5.112392 37 H 3.909441 4.677913 7.044331 3.827533 5.900462 38 H 5.133294 4.527334 6.308476 0.971594 2.521832 39 H 6.389700 4.478577 4.486996 2.327945 3.896567 40 H 6.934938 2.574047 2.602669 5.817251 4.982009 41 H 8.297135 5.180765 2.588447 4.749430 5.413324 42 H 5.647113 2.981000 5.845752 4.862684 2.124069 43 H 2.443400 6.794586 11.059114 6.061464 6.582275 44 H 7.928049 5.985931 6.572191 4.656734 3.121146 45 H 4.425356 8.665451 12.604224 6.935205 7.928525 46 H 4.888330 7.435114 10.071070 3.955043 6.193017 47 H 6.764524 10.821445 14.447255 8.406763 9.666800 48 H 7.096621 9.885362 12.317133 6.198074 8.322987 6 7 8 9 10 6 N 0.000000 7 N 5.196877 0.000000 8 N 7.020220 2.251859 0.000000 9 N 7.587845 10.899728 12.985599 0.000000 10 C 3.202608 2.956075 4.401441 10.332789 0.000000 11 C 2.478809 4.453132 5.824369 10.006182 1.553662 12 C 3.569079 2.419770 3.593870 10.412252 1.543442 13 C 4.633880 3.283413 4.146974 11.750768 1.526396 14 C 2.979967 5.376275 6.881314 10.008110 2.538849 15 C 1.294650 4.923411 6.453342 8.843723 2.525640 16 C 5.502634 4.074013 4.242202 12.867467 2.558221 17 C 5.432868 3.604966 4.521723 12.105144 2.540123 18 C 1.375531 6.057565 7.807885 6.845226 4.386989 19 C 6.824592 4.961426 4.703397 14.151174 3.846314 20 C 6.767746 4.572166 4.958237 13.449883 3.829258 21 C 6.074611 2.197277 1.320427 12.458098 3.520215 22 C 2.308910 6.449969 7.897881 7.754129 4.738849 23 C 7.344029 5.144960 5.023184 14.389960 4.310597 24 C 2.447435 6.825157 8.736469 5.378926 5.500117 25 C 6.502250 1.320401 1.351911 12.047916 4.057653 26 C 3.733358 7.962943 9.781463 4.820108 6.772087 27 C 2.818189 6.717590 8.812310 4.821393 5.579958 28 C 4.863639 8.856544 10.763730 3.501652 7.873689 29 C 4.199518 7.751352 9.887995 3.502529 6.870933 30 C 5.054202 8.765558 10.816650 2.586377 7.920904 31 C 6.446895 9.916349 11.992768 1.159385 9.239889 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005834 2.714002 4.196863 9.441255 2.149738 34 H 3.967103 3.295058 3.911308 11.014260 2.193988 35 H 2.723917 5.314275 7.082702 9.199341 2.808058 36 H 4.011815 5.450750 6.766588 10.952955 2.749577 37 H 3.221152 6.383587 7.831416 10.052907 3.485283 38 H 3.783598 2.023951 4.125051 9.695261 1.926941 39 H 5.189710 3.555159 4.896723 11.385659 2.706321 40 H 7.566464 5.763454 5.183454 15.002338 4.704786 41 H 7.498225 5.181108 5.599313 13.839541 4.699082 42 H 6.377487 3.221550 2.147887 13.017172 3.914279 43 H 3.348119 7.279113 8.621778 7.725362 5.746814 44 H 7.233320 2.096517 2.143750 12.294069 4.891554 45 H 4.093859 8.312137 9.965539 5.620250 7.048634 46 H 2.435370 6.021740 8.175287 5.638785 4.817260 47 H 5.827337 9.777645 11.616686 3.482228 8.843059 48 H 4.826259 7.940533 10.142325 3.483925 7.210578 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846003 4.482389 17 C 3.535978 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392100 5.858621 4.258251 2.213720 19 C 4.437391 4.369081 2.443070 4.857127 5.814402 20 C 4.710034 4.805340 2.431539 4.633009 6.124469 21 C 4.792801 2.523592 3.431254 5.994658 5.373550 22 C 3.902226 4.469663 6.135493 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160256 6.495629 24 C 4.918049 5.531507 6.989419 5.287765 3.573274 25 C 5.581919 3.463282 3.999576 6.491100 6.155237 26 C 6.147018 6.637405 8.274609 6.576701 4.716042 27 C 5.189021 5.829572 7.006402 5.292721 4.106066 28 C 7.332580 7.778749 9.374327 7.634699 5.959442 29 C 6.546996 7.099550 8.271474 6.555907 5.487784 30 C 7.508751 7.985221 9.377564 7.629882 6.286343 31 C 8.880338 9.313623 10.674628 8.927699 7.694920 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165103 2.622154 34 H 2.715320 1.085590 2.893386 4.194099 3.009561 35 H 2.152047 4.156550 3.521494 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752823 3.734844 39 H 3.713652 3.897883 2.124422 3.553965 4.883447 40 H 5.155266 5.039738 3.415726 5.649824 6.464268 41 H 5.584778 5.718847 3.413953 5.321950 6.973251 42 H 4.943216 2.859524 3.755241 6.230421 5.512336 43 H 4.933971 5.326179 7.128823 5.814201 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334669 6.778329 8.536364 6.903474 4.844098 46 H 4.532830 5.264273 6.169618 4.508824 3.696783 47 H 8.270929 8.662829 10.352204 8.616736 6.853836 48 H 7.006266 7.557978 8.525015 6.865042 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742378 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407100 4.184586 6.827431 4.135672 4.806584 22 C 6.628386 7.217782 1.368491 7.981921 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882766 7.712196 1.466539 9.226655 9.080715 25 C 4.524153 4.141758 7.339662 5.119419 4.773085 26 C 9.087949 9.062173 2.503222 10.448883 10.429418 27 C 8.080602 7.490813 2.473507 9.369325 8.856305 28 C 10.278251 10.049337 3.768726 11.629360 11.426800 29 C 9.395705 8.652382 3.749720 10.665835 10.004928 30 C 10.421175 9.870805 4.258878 11.732898 11.239274 31 C 11.763407 11.084561 5.685850 13.059115 12.440949 32 H 2.761758 3.825383 4.306044 3.978370 4.790937 33 H 4.117379 4.453925 3.620391 5.440109 5.704636 34 H 2.948042 4.201844 4.640091 4.234936 5.203984 35 H 4.565096 3.785439 4.040205 5.581753 4.945743 36 H 3.392027 2.932275 5.317088 4.167097 3.785123 37 H 4.566462 4.565658 4.302534 5.519615 5.515045 38 H 3.951709 2.849640 4.889360 4.998422 4.158082 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347059 4.695050 7.056085 4.011892 5.209906 43 H 7.540482 8.249447 2.209884 8.885545 9.510647 44 H 5.392268 4.655809 8.078520 5.858971 5.169129 45 H 9.207794 9.451650 2.733430 10.575124 10.796489 46 H 7.322518 6.538643 2.658010 8.563297 7.889367 47 H 11.205111 11.073955 4.641720 12.566689 12.451507 48 H 9.735450 8.736723 4.614400 10.947488 10.051548 21 22 23 24 25 21 C 0.000000 22 C 6.789141 0.000000 23 C 4.762098 8.798594 0.000000 24 C 7.882221 2.532677 9.735013 0.000000 25 C 2.086167 7.653703 5.206246 8.108692 0.000000 26 C 8.907672 3.020792 11.032397 1.398810 9.207557 27 C 8.111504 3.764151 9.684024 1.398536 7.999573 28 C 9.985964 4.400318 12.127091 2.417286 10.082409 29 C 9.280333 4.943582 10.909291 2.417778 8.988181 30 C 10.159259 5.203886 12.076002 2.792550 9.986347 31 C 11.412300 6.607490 13.340245 4.219541 11.096506 32 H 4.768277 4.222755 4.825176 5.677405 5.909050 33 H 3.240020 3.777745 6.089208 4.646071 3.879408 34 H 2.643093 4.398645 5.188976 5.923318 4.126216 35 H 6.313821 4.841995 5.709855 4.819752 6.491899 36 H 5.974140 5.788544 4.302595 6.341006 6.424102 37 H 6.864551 4.693787 5.912119 5.331241 7.509908 38 H 3.744706 5.587987 5.046302 5.588218 3.223236 39 H 4.671402 7.182133 3.363702 7.315513 4.221518 40 H 4.585873 8.498539 2.156133 9.954779 5.815716 41 H 5.639062 9.353118 2.136565 9.739182 5.283303 42 H 1.077135 6.816065 4.893437 8.224479 3.142609 43 H 7.505038 1.076257 9.765652 2.938771 8.437283 44 H 3.126886 8.501779 5.732304 8.719275 1.077002 45 H 9.007698 2.723256 11.278553 2.156183 9.526641 46 H 7.524591 4.024159 8.780414 2.138874 7.309385 47 H 10.823550 5.059515 13.114784 3.397059 10.978037 48 H 9.645298 5.881634 11.057954 3.397750 9.138281 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799707 6.115556 8.060042 7.489737 8.366106 33 H 5.697493 4.984084 6.802442 6.215272 7.030202 34 H 6.919448 6.431199 8.153818 7.742803 8.521804 35 H 6.168259 4.571791 7.093148 5.752128 6.919112 36 H 7.648412 6.265826 8.688124 7.493892 8.624607 37 H 6.513103 5.466383 7.587184 6.705903 7.675107 38 H 6.888436 5.279126 7.749996 6.355843 7.521720 39 H 8.694031 6.916201 9.573256 7.985588 9.262330 40 H 11.120174 10.203259 12.349186 11.527123 12.540351 41 H 11.113084 9.382154 12.035769 10.450999 11.738704 42 H 9.184617 8.609253 10.342379 9.833597 10.642273 43 H 2.912384 4.307189 4.245364 5.305694 5.284010 44 H 9.821010 8.469879 10.594114 9.349929 10.381458 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347418 3.321927 0.000000 34 H 9.890960 2.564458 1.773120 0.000000 35 H 8.154586 3.051489 4.236475 4.682866 0.000000 36 H 9.893358 2.504637 4.716478 4.516012 1.771004 37 H 8.972757 2.479603 4.892106 4.822745 1.768409 38 H 8.692918 4.021730 2.539357 3.480365 3.449259 39 H 10.407865 4.271541 4.487457 4.651992 3.446746 40 H 13.893068 4.515337 6.118426 4.701977 6.465972 41 H 12.875871 5.759314 6.552775 6.205848 5.491412 42 H 11.941645 4.685880 3.632957 2.541507 6.705529 43 H 6.617418 5.156685 4.593964 5.158963 5.900071 44 H 11.403744 6.843409 4.766234 5.174157 7.101237 45 H 4.570839 6.836189 5.865066 6.895726 6.652769 46 H 4.586158 5.541064 4.534916 5.966318 3.686411 47 H 2.666694 8.938639 7.669741 8.971550 8.119367 48 H 2.667234 8.011645 6.727922 8.300422 5.950375 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930613 4.789796 0.000000 39 H 3.049344 4.601048 2.388798 0.000000 40 H 4.991464 6.190292 5.969476 4.938538 0.000000 41 H 4.431848 6.197463 4.713954 2.494737 4.285381 42 H 6.209055 6.989449 4.556525 5.338188 4.226660 43 H 6.830713 5.667185 6.563013 8.233768 9.336176 44 H 7.100965 8.264488 3.740772 4.579043 6.583827 45 H 7.983019 6.760840 7.385021 9.195124 11.159218 46 H 5.409510 4.816143 4.412956 5.909707 9.447307 47 H 9.682683 8.515711 8.761898 10.623761 13.249892 48 H 7.714799 7.085928 6.473718 7.966019 11.864691 41 42 43 44 45 41 H 0.000000 42 H 6.128447 0.000000 43 H 10.391952 7.462614 0.000000 44 H 5.479782 4.155135 9.288937 0.000000 45 H 11.553209 9.164805 2.250793 10.217533 0.000000 46 H 8.368587 8.082375 4.773561 7.752238 4.281213 47 H 13.082175 11.135001 4.694808 11.497482 2.449593 48 H 10.391718 10.284563 6.323474 9.390743 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1214025457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0815799642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2791 2603. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2330 2222. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003365 -0.000002071 2 9 0.000000372 -0.000003607 -0.000000982 3 9 0.000000210 -0.000000252 -0.000000792 4 8 -0.000000219 0.000001419 0.000000633 5 7 -0.000000693 -0.000001877 0.000003118 6 7 0.000000329 0.000000182 -0.000001360 7 7 -0.000000888 -0.000000271 0.000004000 8 7 -0.000001070 -0.000002419 0.000005195 9 7 -0.000000416 0.000005330 0.000000739 10 6 0.000000025 -0.000000364 -0.000000060 11 6 0.000000489 -0.000000660 -0.000001951 12 6 -0.000000250 -0.000001915 0.000001322 13 6 0.000000048 -0.000000329 -0.000000215 14 6 0.000000747 0.000001027 -0.000003251 15 6 0.000000528 -0.000001076 -0.000001819 16 6 0.000000248 -0.000001949 -0.000000702 17 6 -0.000000047 0.000001343 0.000000040 18 6 0.000000314 -0.000000577 -0.000001345 19 6 0.000000334 -0.000001971 -0.000000887 20 6 -0.000000027 0.000001398 -0.000000165 21 6 -0.000000798 -0.000003080 0.000003615 22 6 0.000000512 -0.000002515 -0.000001643 23 6 0.000000139 -0.000000277 -0.000000607 24 6 0.000000180 0.000000659 -0.000000890 25 6 -0.000001394 -0.000000619 0.000005318 26 6 0.000000215 -0.000000010 -0.000000899 27 6 -0.000000004 0.000002561 -0.000000432 28 6 0.000000072 0.000001186 -0.000000482 29 6 -0.000000174 0.000003758 -0.000000004 30 6 -0.000000128 0.000003082 -0.000000051 31 6 -0.000000204 0.000004347 0.000000366 32 1 0.000000697 -0.000001937 -0.000002540 33 1 -0.000000341 -0.000001686 0.000001697 34 1 -0.000000049 -0.000003352 0.000000768 35 1 0.000000568 0.000002293 -0.000002702 36 1 0.000000764 0.000001336 -0.000003384 37 1 0.000001094 0.000000743 -0.000004627 38 1 -0.000000520 0.000001474 0.000001931 39 1 -0.000000194 0.000002624 0.000000367 40 1 0.000000435 -0.000003269 -0.000001254 41 1 -0.000000123 0.000002696 0.000000048 42 1 -0.000000556 -0.000004485 0.000003066 43 1 0.000000546 -0.000003443 -0.000001644 44 1 -0.000001548 0.000000350 0.000006366 45 1 0.000000361 -0.000001469 -0.000001252 46 1 -0.000000026 0.000003066 -0.000000402 47 1 0.000000103 0.000000666 -0.000000513 48 1 -0.000000290 0.000005235 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006366 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000020 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 69 DE= -1.64D-11 DEPred=-9.49D-12 R= 1.73D+00 Trust test= 1.73D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00132 0.00197 0.00308 0.00348 0.00643 Eigenvalues --- 0.00748 0.00989 0.01374 0.01448 0.01596 Eigenvalues --- 0.01808 0.01887 0.01936 0.02112 0.02122 Eigenvalues --- 0.02179 0.02182 0.02197 0.02227 0.02237 Eigenvalues --- 0.02241 0.02244 0.02256 0.02284 0.02290 Eigenvalues --- 0.02315 0.02319 0.02323 0.02335 0.02466 Eigenvalues --- 0.02523 0.02549 0.03176 0.03285 0.04010 Eigenvalues --- 0.04647 0.04914 0.05244 0.05575 0.05649 Eigenvalues --- 0.05693 0.05762 0.05992 0.06436 0.06616 Eigenvalues --- 0.07808 0.08285 0.08639 0.09410 0.12370 Eigenvalues --- 0.14539 0.15336 0.15630 0.15876 0.15990 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16018 Eigenvalues --- 0.16029 0.16059 0.16127 0.16618 0.17330 Eigenvalues --- 0.18496 0.19542 0.21230 0.21965 0.22086 Eigenvalues --- 0.22867 0.23019 0.23235 0.23827 0.24086 Eigenvalues --- 0.24447 0.24732 0.24816 0.25002 0.25114 Eigenvalues --- 0.25259 0.25884 0.26027 0.27312 0.27846 Eigenvalues --- 0.29061 0.29391 0.29793 0.31411 0.32201 Eigenvalues --- 0.32937 0.33448 0.34175 0.34820 0.34960 Eigenvalues --- 0.35020 0.35072 0.35343 0.35460 0.35901 Eigenvalues --- 0.35935 0.35974 0.35997 0.36048 0.36118 Eigenvalues --- 0.36146 0.36258 0.36456 0.36574 0.36618 Eigenvalues --- 0.37638 0.41732 0.42571 0.42972 0.43463 Eigenvalues --- 0.43821 0.45317 0.46025 0.46365 0.46392 Eigenvalues --- 0.47225 0.47395 0.47886 0.48180 0.48480 Eigenvalues --- 0.48737 0.49559 0.49811 0.51692 0.52765 Eigenvalues --- 0.53709 0.53919 0.56375 0.57643 0.62130 Eigenvalues --- 0.65312 0.66933 1.29279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-9.29705821D-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: 0.65909 0.34091 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 0.00000 3.29567 R2 3.23323 0.00000 -0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 -0.00000 0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.828673D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573176 2.602393 2 9 0 -3.555965 -0.942254 1.735047 3 9 0 -6.925342 -0.954853 -1.503798 4 8 0 -0.782271 0.312671 -1.216039 5 7 0 -2.180271 1.986195 0.808034 6 7 0 1.562383 -1.045280 0.237845 7 7 0 -1.971431 2.726865 -0.301244 8 7 0 -3.793163 3.458435 0.801918 9 7 0 8.655568 0.780434 -1.744295 10 6 0 -1.502347 -0.185906 -0.116570 11 6 0 -0.864623 -1.548214 0.272393 12 6 0 -1.373795 0.812791 1.053170 13 6 0 -2.968284 -0.396086 -0.486350 14 6 0 -0.773473 -2.475661 -0.936033 15 6 0 0.490709 -1.367171 0.889013 16 6 0 -3.929218 -0.766694 0.446883 17 6 0 -3.407849 -0.222486 -1.795840 18 6 0 2.654874 -0.936547 1.066533 19 6 0 -5.260995 -0.960853 0.140630 20 6 0 -4.735427 -0.407300 -2.156519 21 6 0 -3.275405 2.425747 1.441457 22 6 0 2.395060 -1.185984 2.386778 23 6 0 -5.638979 -0.773568 -1.176841 24 6 0 3.951075 -0.572954 0.484815 25 6 0 -2.963668 3.596882 -0.256588 26 6 0 5.120256 -0.544706 1.252205 27 6 0 4.025831 -0.245068 -0.872685 28 6 0 6.330430 -0.196284 0.684968 29 6 0 5.231497 0.104052 -1.451117 30 6 0 6.392593 0.130821 -0.673646 31 6 0 7.641059 0.489401 -1.264457 32 1 0 -1.520559 -1.988216 1.024424 33 1 0 -0.330045 1.111106 1.134367 34 1 0 -1.696948 0.379139 1.994458 35 1 0 -0.096417 -2.052520 -1.673588 36 1 0 -1.753606 -2.609450 -1.390729 37 1 0 -0.395709 -3.450316 -0.632502 38 1 0 -1.018347 1.250851 -1.305929 39 1 0 -2.679192 0.058488 -2.541334 40 1 0 -5.972367 -1.243635 0.900850 41 1 0 -5.069648 -0.271760 -3.174079 42 1 0 -3.644159 1.973915 2.347044 43 1 0 3.069484 -1.163976 3.225228 44 1 0 -3.084408 4.355385 -1.011589 45 1 0 5.089832 -0.802554 2.301306 46 1 0 3.122171 -0.267586 -1.463120 47 1 0 7.229055 -0.178231 1.284225 48 1 0 5.281132 0.356925 -2.500311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430258 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523470 4.239944 6.279073 0.000000 5 N 4.942819 3.365664 6.042353 2.975224 0.000000 6 N 2.557727 5.333828 8.665043 3.074932 4.849991 7 N 5.855502 4.485494 6.288276 2.842408 1.350076 8 N 7.009357 4.504781 5.882516 4.799318 2.183792 9 N 9.330046 12.813861 15.679089 9.464178 11.197485 10 C 3.789015 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122478 6.343441 2.384346 3.809184 12 C 3.545652 2.882188 6.362573 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411107 2.823412 14 C 3.953875 4.150695 6.362445 2.802369 4.992895 15 C 1.743993 4.155948 7.803421 2.978857 4.287861 16 C 5.207842 1.352592 3.580129 3.719357 3.281408 17 C 6.196309 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246716 9.919046 4.310991 5.655782 19 C 6.517455 2.334446 2.339707 4.849885 4.315249 20 C 7.349438 4.101414 2.349807 4.126779 4.587615 21 C 5.786428 3.392394 5.781438 4.212255 1.339309 22 C 1.710950 5.991566 10.102470 5.032066 5.786951 23 C 7.459578 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619391 11.063313 5.107034 6.651851 25 C 6.974165 4.992111 6.161874 4.057719 2.083613 26 C 4.695260 8.698735 12.363665 6.455009 7.739537 27 C 4.961882 8.047979 10.992283 4.852505 6.805810 28 C 6.066075 9.969953 13.456658 7.379931 8.786945 29 C 6.276551 9.405631 12.202983 6.021975 7.973740 30 C 6.749781 10.292090 13.387877 7.197634 8.895605 31 C 8.172932 11.679898 14.639781 8.425322 10.148603 32 H 2.789928 2.396226 6.055694 3.295273 4.034598 33 H 3.242041 3.870873 7.397705 2.523175 2.072585 34 H 3.183087 2.295500 6.430664 3.338914 2.055196 35 H 4.383786 4.981963 6.918665 2.504770 5.178041 36 H 4.821769 3.974735 5.431145 3.084282 5.112392 37 H 3.909441 4.677915 7.044331 3.827533 5.900462 38 H 5.133294 4.527334 6.308476 0.971594 2.521832 39 H 6.389700 4.478577 4.486996 2.327945 3.896568 40 H 6.934937 2.574047 2.602669 5.817251 4.982008 41 H 8.297134 5.180765 2.588447 4.749430 5.413324 42 H 5.647111 2.980999 5.845753 4.862684 2.124070 43 H 2.443400 6.794584 11.059113 6.061464 6.582274 44 H 7.928049 5.985929 6.572190 4.656734 3.121146 45 H 4.425356 8.665448 12.604223 6.935203 7.928518 46 H 4.888331 7.435116 10.071073 3.955049 6.193025 47 H 6.764524 10.821443 14.447255 8.406761 9.666794 48 H 7.096621 9.885364 12.317136 6.198078 8.322993 6 7 8 9 10 6 N 0.000000 7 N 5.196877 0.000000 8 N 7.020220 2.251859 0.000000 9 N 7.587845 10.899729 12.985599 0.000000 10 C 3.202608 2.956075 4.401441 10.332790 0.000000 11 C 2.478809 4.453131 5.824369 10.006182 1.553662 12 C 3.569078 2.419770 3.593870 10.412251 1.543442 13 C 4.633880 3.283413 4.146974 11.750768 1.526396 14 C 2.979967 5.376275 6.881315 10.008110 2.538849 15 C 1.294650 4.923411 6.453341 8.843723 2.525640 16 C 5.502634 4.074012 4.242202 12.867467 2.558221 17 C 5.432869 3.604966 4.521724 12.105145 2.540123 18 C 1.375531 6.057565 7.807884 6.845226 4.386989 19 C 6.824592 4.961425 4.703397 14.151175 3.846314 20 C 6.767747 4.572166 4.958238 13.449884 3.829258 21 C 6.074611 2.197277 1.320427 12.458097 3.520215 22 C 2.308910 6.449968 7.897880 7.754129 4.738849 23 C 7.344029 5.144959 5.023184 14.389962 4.310597 24 C 2.447435 6.825157 8.736468 5.378926 5.500117 25 C 6.502250 1.320401 1.351911 12.047917 4.057653 26 C 3.733358 7.962939 9.781458 4.820108 6.772086 27 C 2.818189 6.717595 8.812315 4.821393 5.579960 28 C 4.863640 8.856541 10.763725 3.501652 7.873688 29 C 4.199518 7.751356 9.887999 3.502529 6.870935 30 C 5.054202 8.765559 10.816650 2.586377 7.920904 31 C 6.446895 9.916350 11.992768 1.159385 9.239889 32 H 3.318488 4.918604 5.905949 10.903431 2.133194 33 H 3.005833 2.714002 4.196863 9.441255 2.149738 34 H 3.967102 3.295058 3.911308 11.014259 2.193989 35 H 2.723917 5.314275 7.082703 9.199341 2.808058 36 H 4.011815 5.450750 6.766588 10.952955 2.749577 37 H 3.221153 6.383587 7.831416 10.052908 3.485283 38 H 3.783599 2.023951 4.125051 9.695262 1.926941 39 H 5.189710 3.555160 4.896724 11.385661 2.706321 40 H 7.566464 5.763453 5.183453 15.002338 4.704787 41 H 7.498226 5.181108 5.599315 13.839543 4.699082 42 H 6.377487 3.221550 2.147886 13.017171 3.914279 43 H 3.348119 7.279112 8.621777 7.725363 5.746814 44 H 7.233320 2.096517 2.143750 12.294070 4.891554 45 H 4.093860 8.312130 9.965530 5.620250 7.048631 46 H 2.435370 6.021750 8.175296 5.638785 4.817264 47 H 5.827337 9.777639 11.616679 3.482228 8.843057 48 H 4.826259 7.940541 10.142333 3.483925 7.210581 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873248 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846004 4.482389 17 C 3.535978 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392099 5.858621 4.258252 2.213720 19 C 4.437391 4.369081 2.443070 4.857128 5.814402 20 C 4.710034 4.805340 2.431539 4.633010 6.124469 21 C 4.792801 2.523592 3.431254 5.994658 5.373550 22 C 3.902226 4.469662 6.135492 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160257 6.495629 24 C 4.918049 5.531506 6.989419 5.287766 3.573274 25 C 5.581919 3.463282 3.999575 6.491100 6.155237 26 C 6.147018 6.637402 8.274608 6.576703 4.716042 27 C 5.189021 5.829575 7.006404 5.292719 4.106066 28 C 7.332580 7.778746 9.374326 7.634700 5.959442 29 C 6.546996 7.099552 8.271476 6.555906 5.487784 30 C 7.508751 7.985221 9.377565 7.629883 6.286343 31 C 8.880339 9.313622 10.674628 8.927699 7.694920 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165103 2.622154 34 H 2.715320 1.085590 2.893386 4.194099 3.009560 35 H 2.152047 4.156550 3.521494 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752822 3.734844 39 H 3.713652 3.897883 2.124422 3.553965 4.883447 40 H 5.155267 5.039738 3.415726 5.649825 6.464268 41 H 5.584778 5.718848 3.413953 5.321950 6.973251 42 H 4.943216 2.859524 3.755241 6.230422 5.512336 43 H 4.933971 5.326178 7.128822 5.814201 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010092 45 H 6.334669 6.778323 8.536362 6.903477 4.844099 46 H 4.532829 5.264279 6.169621 4.508820 3.696783 47 H 8.270930 8.662824 10.352203 8.616739 6.853836 48 H 7.006266 7.557982 8.525018 6.865039 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742378 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407100 4.184587 6.827429 4.135671 4.806584 22 C 6.628385 7.217782 1.368491 7.981920 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882766 7.712197 1.466539 9.226655 9.080716 25 C 4.524152 4.141758 7.339662 5.119418 4.773085 26 C 9.087948 9.062172 2.503222 10.448882 10.429418 27 C 8.080604 7.490816 2.473507 9.369327 8.856307 28 C 10.278250 10.049337 3.768726 11.629360 11.426800 29 C 9.395707 8.652385 3.749720 10.665836 10.004931 30 C 10.421176 9.870806 4.258878 11.732899 11.239275 31 C 11.763408 11.084562 5.685850 13.059115 12.440950 32 H 2.761758 3.825383 4.306044 3.978370 4.790936 33 H 4.117379 4.453925 3.620390 5.440109 5.704636 34 H 2.948042 4.201844 4.640089 4.234937 5.203985 35 H 4.565097 3.785439 4.040205 5.581755 4.945744 36 H 3.392028 2.932274 5.317089 4.167098 3.785123 37 H 4.566463 4.565657 4.302535 5.519616 5.515045 38 H 3.951709 2.849640 4.889360 4.998422 4.158082 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634294 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347059 4.695051 7.056083 4.011893 5.209907 43 H 7.540481 8.249446 2.209884 8.885544 9.510646 44 H 5.392267 4.655809 8.078520 5.858969 5.169129 45 H 9.207792 9.451649 2.733430 10.575122 10.796488 46 H 7.322520 6.538646 2.658010 8.563300 7.889370 47 H 11.205109 11.073955 4.641720 12.566688 12.451506 48 H 9.735452 8.736727 4.614400 10.947491 10.051552 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762099 8.798594 0.000000 24 C 7.882220 2.532677 9.735013 0.000000 25 C 2.086167 7.653702 5.206245 8.108692 0.000000 26 C 8.907667 3.020792 11.032396 1.398810 9.207552 27 C 8.111508 3.764151 9.684026 1.398536 7.999578 28 C 9.985960 4.400318 12.127091 2.417286 10.082405 29 C 9.280336 4.943582 10.909293 2.417778 8.988186 30 C 10.159258 5.203887 12.076003 2.792551 9.986347 31 C 11.412300 6.607490 13.340246 4.219541 11.096507 32 H 4.768277 4.222755 4.825175 5.677405 5.909050 33 H 3.240020 3.777744 6.089208 4.646070 3.879408 34 H 2.643093 4.398643 5.188977 5.923316 4.126215 35 H 6.313821 4.841995 5.709856 4.819752 6.491899 36 H 5.974141 5.788544 4.302596 6.341007 6.424101 37 H 6.864551 4.693788 5.912119 5.331242 7.509908 38 H 3.744706 5.587987 5.046302 5.588219 3.223236 39 H 4.671403 7.182133 3.363702 7.315514 4.221519 40 H 4.585873 8.498538 2.156133 9.954778 5.815715 41 H 5.639063 9.353118 2.136565 9.739183 5.283303 42 H 1.077135 6.816063 4.893438 8.224477 3.142609 43 H 7.505036 1.076257 9.765652 2.938771 8.437282 44 H 3.126886 8.501778 5.732303 8.719276 1.077002 45 H 9.007689 2.723255 11.278552 2.156183 9.526632 46 H 7.524599 4.024159 8.780416 2.138874 7.309395 47 H 10.823543 5.059515 13.114784 3.397059 10.978031 48 H 9.645304 5.881634 11.057957 3.397750 9.138290 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060042 7.489736 8.366106 33 H 5.697489 4.984087 6.802438 6.215275 7.030202 34 H 6.919443 6.431201 8.153814 7.742804 8.521802 35 H 6.168261 4.571789 7.093149 5.752127 6.919112 36 H 7.648414 6.265824 8.688125 7.493891 8.624607 37 H 6.513106 5.466380 7.587186 6.705901 7.675108 38 H 6.888434 5.279129 7.749994 6.355846 7.521721 39 H 8.694030 6.916203 9.573256 7.985590 9.262331 40 H 11.120172 10.203261 12.349185 11.527124 12.540351 41 H 11.113084 9.382157 12.035769 10.451001 11.738706 42 H 9.184612 8.609256 10.342374 9.833600 10.642272 43 H 2.912384 4.307190 4.245364 5.305695 5.284011 44 H 9.821006 8.469885 10.594110 9.349935 10.381459 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347417 3.321927 0.000000 34 H 9.890959 2.564459 1.773120 0.000000 35 H 8.154587 3.051489 4.236475 4.682865 0.000000 36 H 9.893358 2.504637 4.716478 4.516012 1.771004 37 H 8.972757 2.479602 4.892106 4.822745 1.768409 38 H 8.692919 4.021730 2.539357 3.480365 3.449258 39 H 10.407866 4.271540 4.487457 4.651992 3.446747 40 H 13.893068 4.515337 6.118426 4.701977 6.465974 41 H 12.875873 5.759313 6.552775 6.205849 5.491412 42 H 11.941644 4.685881 3.632957 2.541507 6.705530 43 H 6.617418 5.156685 4.593963 5.158961 5.900071 44 H 11.403745 6.843408 4.766234 5.174157 7.101237 45 H 4.570839 6.836190 5.865059 6.895719 6.652772 46 H 4.586158 5.541063 4.534923 5.966323 3.686407 47 H 2.666694 8.938640 7.669735 8.971545 8.119369 48 H 2.667234 8.011645 6.727926 8.300425 5.950373 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930612 4.789796 0.000000 39 H 3.049343 4.601047 2.388799 0.000000 40 H 4.991466 6.190293 5.969476 4.938538 0.000000 41 H 4.431847 6.197462 4.713954 2.494737 4.285381 42 H 6.209055 6.989449 4.556526 5.338189 4.226660 43 H 6.830714 5.667186 6.563013 8.233768 9.336175 44 H 7.100965 8.264488 3.740772 4.579043 6.583826 45 H 7.983022 6.760845 7.385017 9.195123 11.159216 46 H 5.409507 4.816137 4.412964 5.909711 9.447309 47 H 9.682685 8.515715 8.761895 10.623760 13.249891 48 H 7.714797 7.085924 6.473724 7.966022 11.864693 41 42 43 44 45 41 H 0.000000 42 H 6.128448 0.000000 43 H 10.391952 7.462612 0.000000 44 H 5.479782 4.155134 9.288937 0.000000 45 H 11.553209 9.164796 2.250792 10.217525 0.000000 46 H 8.368590 8.082382 4.773562 7.752248 4.281213 47 H 13.082175 11.134994 4.694807 11.497475 2.449593 48 H 10.391721 10.284568 6.323474 9.390753 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1214162132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0815936316 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 2 cycles NFock= 2 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 0.000000606 -0.000003378 -0.000002038 2 9 0.000000368 -0.000003603 -0.000001036 3 9 0.000000185 -0.000000253 -0.000000806 4 8 -0.000000183 0.000001393 0.000000614 5 7 -0.000000857 -0.000001975 0.000003362 6 7 0.000000303 0.000000179 -0.000001344 7 7 -0.000000785 -0.000000273 0.000003878 8 7 -0.000000994 -0.000002603 0.000005180 9 7 -0.000000394 0.000005335 0.000000731 10 6 0.000000009 -0.000000367 -0.000000050 11 6 0.000000483 -0.000000687 -0.000001944 12 6 -0.000000219 -0.000001956 0.000001314 13 6 0.000000026 -0.000000340 -0.000000166 14 6 0.000000750 0.000001042 -0.000003251 15 6 0.000000591 -0.000001029 -0.000001857 16 6 0.000000247 -0.000001950 -0.000000690 17 6 -0.000000022 0.000001345 0.000000044 18 6 0.000000245 -0.000000597 -0.000001436 19 6 0.000000366 -0.000001964 -0.000000881 20 6 -0.000000041 0.000001399 -0.000000199 21 6 -0.000000775 -0.000002980 0.000003570 22 6 0.000000508 -0.000002510 -0.000001591 23 6 0.000000150 -0.000000289 -0.000000549 24 6 0.000000182 0.000000663 -0.000000910 25 6 -0.000001539 -0.000000421 0.000005375 26 6 0.000000253 -0.000000026 -0.000000866 27 6 0.000000027 0.000002591 -0.000000475 28 6 0.000000105 0.000001190 -0.000000553 29 6 -0.000000120 0.000003780 0.000000037 30 6 -0.000000120 0.000003097 -0.000000091 31 6 -0.000000337 0.000004310 0.000000424 32 1 0.000000696 -0.000001933 -0.000002537 33 1 -0.000000321 -0.000001680 0.000001701 34 1 -0.000000049 -0.000003332 0.000000750 35 1 0.000000560 0.000002284 -0.000002700 36 1 0.000000768 0.000001335 -0.000003383 37 1 0.000001093 0.000000745 -0.000004628 38 1 -0.000000541 0.000001481 0.000001930 39 1 -0.000000185 0.000002632 0.000000353 40 1 0.000000440 -0.000003267 -0.000001260 41 1 -0.000000126 0.000002697 0.000000034 42 1 -0.000000515 -0.000004460 0.000002998 43 1 0.000000560 -0.000003445 -0.000001621 44 1 -0.000001528 0.000000340 0.000006352 45 1 0.000000364 -0.000001493 -0.000001249 46 1 -0.000000023 0.000003085 -0.000000390 47 1 0.000000096 0.000000640 -0.000000507 48 1 -0.000000306 0.000005247 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006352 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000033 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 70 DE= -1.64D-11 DEPred=-1.83D-12 R= 8.95D+00 Trust test= 8.95D+00 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00129 0.00220 0.00317 0.00329 0.00634 Eigenvalues --- 0.00747 0.00987 0.01362 0.01443 0.01595 Eigenvalues --- 0.01805 0.01886 0.01939 0.02113 0.02122 Eigenvalues --- 0.02180 0.02186 0.02199 0.02227 0.02236 Eigenvalues --- 0.02240 0.02245 0.02256 0.02284 0.02288 Eigenvalues --- 0.02315 0.02319 0.02323 0.02335 0.02461 Eigenvalues --- 0.02523 0.02550 0.03180 0.03288 0.03978 Eigenvalues --- 0.04747 0.04916 0.05228 0.05601 0.05665 Eigenvalues --- 0.05722 0.05759 0.06008 0.06475 0.06614 Eigenvalues --- 0.07817 0.08229 0.08636 0.09394 0.12426 Eigenvalues --- 0.14448 0.15398 0.15612 0.15940 0.15989 Eigenvalues --- 0.15999 0.16002 0.16002 0.16005 0.16022 Eigenvalues --- 0.16027 0.16053 0.16128 0.16670 0.17341 Eigenvalues --- 0.18367 0.19479 0.20830 0.21965 0.22190 Eigenvalues --- 0.22745 0.23058 0.23244 0.23955 0.24062 Eigenvalues --- 0.24410 0.24721 0.24783 0.24983 0.25086 Eigenvalues --- 0.25241 0.25902 0.25998 0.27282 0.27777 Eigenvalues --- 0.29038 0.29468 0.29792 0.31496 0.31780 Eigenvalues --- 0.32933 0.33366 0.34132 0.34912 0.34959 Eigenvalues --- 0.35051 0.35059 0.35362 0.35457 0.35928 Eigenvalues --- 0.35938 0.35981 0.36002 0.36051 0.36086 Eigenvalues --- 0.36152 0.36238 0.36453 0.36555 0.36629 Eigenvalues --- 0.37643 0.41755 0.42548 0.42965 0.43435 Eigenvalues --- 0.43458 0.45319 0.45789 0.46334 0.46670 Eigenvalues --- 0.47218 0.47401 0.48052 0.48185 0.48488 Eigenvalues --- 0.48818 0.49674 0.49905 0.51655 0.52713 Eigenvalues --- 0.53695 0.53855 0.56379 0.57694 0.61761 Eigenvalues --- 0.65273 0.66884 1.29281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-8.36741650D-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= 1.28910824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 0.00000 0.00000 -0.00000 -0.00000 1.92979 A12 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88989 0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 -0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10796 A59 2.25091 0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A61 2.08360 -0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 -0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 -0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 -0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A78 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A79 2.10093 -0.00000 0.00000 0.00000 0.00000 2.10093 A80 2.09160 -0.00000 0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 -0.00000 0.00000 -0.00000 -0.00000 0.00555 D2 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13680 0.00000 0.00000 -0.00000 -0.00000 3.13680 D5 -2.88293 -0.00000 0.00000 0.00000 0.00000 -2.88293 D6 -0.80604 -0.00000 0.00000 0.00000 0.00000 -0.80604 D7 1.31714 0.00000 0.00000 0.00000 0.00000 1.31714 D8 3.02620 0.00000 0.00000 -0.00000 -0.00000 3.02620 D9 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D10 -1.01322 -0.00000 0.00000 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0.00000 -0.00813 D29 3.13899 0.00000 0.00000 -0.00000 -0.00000 3.13899 D30 -0.91864 0.00000 0.00000 0.00000 0.00000 -0.91864 D31 1.23423 -0.00000 0.00000 -0.00000 -0.00000 1.23423 D32 -2.99908 0.00000 0.00000 0.00000 0.00000 -2.99908 D33 -2.97987 -0.00000 0.00000 0.00000 0.00000 -2.97987 D34 -0.82700 -0.00000 0.00000 -0.00000 -0.00000 -0.82700 D35 1.22287 -0.00000 0.00000 0.00000 0.00000 1.22287 D36 1.17620 0.00000 0.00000 0.00000 0.00000 1.17620 D37 -2.95411 -0.00000 0.00000 -0.00000 -0.00000 -2.95411 D38 -0.90424 0.00000 0.00000 0.00000 0.00000 -0.90424 D39 1.28843 0.00000 0.00000 0.00000 0.00000 1.28843 D40 -0.79379 0.00000 0.00000 0.00000 0.00000 -0.79379 D41 -2.89761 0.00000 0.00000 0.00000 0.00000 -2.89761 D42 -2.94919 0.00000 0.00000 0.00000 0.00000 -2.94919 D43 1.25178 0.00000 0.00000 0.00000 0.00000 1.25178 D44 -0.85204 0.00000 0.00000 0.00000 0.00000 -0.85204 D45 -0.83386 0.00000 0.00000 0.00000 0.00000 -0.83386 D46 -2.91608 -0.00000 0.00000 0.00000 0.00000 -2.91608 D47 1.26329 -0.00000 0.00000 0.00000 0.00000 1.26329 D48 -3.03770 -0.00000 0.00000 0.00000 0.00000 -3.03770 D49 0.10451 -0.00000 0.00000 0.00000 0.00000 0.10451 D50 1.18644 -0.00000 0.00000 0.00000 0.00000 1.18644 D51 -1.95454 0.00000 0.00000 0.00000 0.00000 -1.95454 D52 -0.93475 -0.00000 0.00000 0.00000 0.00000 -0.93475 D53 2.20746 0.00000 0.00000 0.00000 0.00000 2.20746 D54 1.12727 0.00000 0.00000 0.00000 0.00000 1.12727 D55 -0.97174 0.00000 0.00000 0.00000 0.00000 -0.97174 D56 -3.06665 0.00000 0.00000 0.00000 0.00000 -3.06664 D57 -1.03969 -0.00000 0.00000 0.00000 0.00000 -1.03969 D58 -3.13870 -0.00000 0.00000 0.00000 0.00000 -3.13870 D59 1.04958 -0.00000 0.00000 0.00000 0.00000 1.04958 D60 -3.11192 0.00000 0.00000 0.00000 0.00000 -3.11192 D61 1.07225 -0.00000 0.00000 0.00000 0.00000 1.07225 D62 -1.02265 0.00000 0.00000 0.00000 0.00000 -1.02265 D63 1.84810 0.00000 0.00000 0.00000 0.00000 1.84811 D64 -1.28613 0.00000 0.00000 0.00000 0.00000 -1.28613 D65 -2.27359 0.00000 0.00000 0.00000 0.00000 -2.27358 D66 0.87536 -0.00000 0.00000 0.00000 0.00000 0.87536 D67 -0.18327 0.00000 0.00000 0.00000 0.00000 -0.18327 D68 2.96567 -0.00000 0.00000 0.00000 0.00000 2.96568 D69 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D70 3.13935 0.00000 0.00000 0.00000 0.00000 3.13936 D71 -3.13616 -0.00000 0.00000 0.00000 0.00000 -3.13616 D72 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D73 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D74 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D75 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D76 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D77 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D78 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D79 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D80 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D81 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13576 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D84 -0.00600 0.00000 0.00000 0.00000 0.00000 -0.00600 D85 0.00376 -0.00000 0.00000 0.00000 0.00000 0.00376 D86 -3.13806 -0.00000 0.00000 0.00000 0.00000 -3.13806 D87 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D88 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D89 -3.05523 0.00000 0.00000 0.00003 0.00003 -3.05520 D90 0.08621 0.00000 0.00000 0.00003 0.00003 0.08624 D91 0.08977 0.00000 0.00000 0.00003 0.00003 0.08980 D92 -3.05197 0.00000 0.00000 0.00003 0.00003 -3.05194 D93 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D95 -0.00295 0.00000 0.00000 -0.00000 -0.00000 -0.00295 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D98 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D99 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13887 -0.00000 0.00000 0.00000 0.00000 -3.13887 D102 0.00940 -0.00000 0.00000 0.00000 0.00000 0.00940 D103 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13205 0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13306 -0.00000 0.00000 -0.00000 -0.00000 3.13306 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.545577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573174 2.602399 2 9 0 -3.555966 -0.942245 1.735051 3 9 0 -6.925341 -0.954859 -1.503796 4 8 0 -0.782270 0.312665 -1.216040 5 7 0 -2.180270 1.986198 0.808026 6 7 0 1.562382 -1.045278 0.237849 7 7 0 -1.971427 2.726864 -0.301254 8 7 0 -3.793163 3.458436 0.801901 9 7 0 8.655563 0.780443 -1.744297 10 6 0 -1.502346 -0.185907 -0.116569 11 6 0 -0.864624 -1.548214 0.272400 12 6 0 -1.373794 0.812795 1.053167 13 6 0 -2.968283 -0.396088 -0.486349 14 6 0 -0.773474 -2.475666 -0.936023 15 6 0 0.490709 -1.367169 0.889019 16 6 0 -3.929218 -0.766691 0.446886 17 6 0 -3.407847 -0.222493 -1.795839 18 6 0 2.654874 -0.936547 1.066537 19 6 0 -5.260995 -0.960851 0.140632 20 6 0 -4.735425 -0.407309 -2.156519 21 6 0 -3.275406 2.425751 1.441444 22 6 0 2.395062 -1.185983 2.386782 23 6 0 -5.638977 -0.773572 -1.176840 24 6 0 3.951075 -0.572953 0.484817 25 6 0 -2.963665 3.596881 -0.256603 26 6 0 5.120262 -0.544743 1.252197 27 6 0 4.025821 -0.245029 -0.872674 28 6 0 6.330436 -0.196320 0.684959 29 6 0 5.231486 0.104094 -1.451107 30 6 0 6.392590 0.130826 -0.673646 31 6 0 7.641054 0.489408 -1.264458 32 1 0 -1.520560 -1.988212 1.024432 33 1 0 -0.330044 1.111109 1.134363 34 1 0 -1.696947 0.379147 1.994457 35 1 0 -0.096417 -2.052528 -1.673579 36 1 0 -1.753606 -2.609455 -1.390719 37 1 0 -0.395711 -3.450319 -0.632488 38 1 0 -1.018345 1.250845 -1.305934 39 1 0 -2.679190 0.058477 -2.541334 40 1 0 -5.972368 -1.243630 0.900853 41 1 0 -5.069646 -0.271773 -3.174080 42 1 0 -3.644162 1.973921 2.347032 43 1 0 3.069487 -1.163974 3.225231 44 1 0 -3.084404 4.355381 -1.011607 45 1 0 5.089846 -0.802626 2.301289 46 1 0 3.122155 -0.267518 -1.463101 47 1 0 7.229067 -0.178296 1.284207 48 1 0 5.281115 0.356998 -2.500294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430262 0.000000 3 F 8.720036 4.673647 0.000000 4 O 4.523473 4.239944 6.279072 0.000000 5 N 4.942825 3.365663 6.042354 2.975224 0.000000 6 N 2.557727 5.333827 8.665042 3.074930 4.849989 7 N 5.855507 4.485495 6.288279 2.842409 1.350076 8 N 7.009363 4.504778 5.882513 4.799316 2.183792 9 N 9.330046 12.813858 15.679084 9.464172 11.197476 10 C 3.789018 2.866687 5.650183 1.405675 2.456114 11 C 2.830616 3.122478 6.343441 2.384346 3.809184 12 C 3.545658 2.882188 6.362573 2.397776 1.444774 13 C 4.969492 2.361837 4.123801 2.411106 2.823412 14 C 3.953873 4.150696 6.362444 2.802370 4.992895 15 C 1.743993 4.155949 7.803420 2.978857 4.287862 16 C 5.207845 1.352592 3.580129 3.719357 3.281408 17 C 6.196311 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246717 9.919046 4.310991 5.655783 19 C 6.517457 2.334446 2.339708 4.849885 4.315249 20 C 7.349440 4.101414 2.349807 4.126778 4.587616 21 C 5.786435 3.392390 5.781435 4.212254 1.339309 22 C 1.710950 5.991569 10.102472 5.032068 5.786956 23 C 7.459580 3.584201 1.339588 4.976852 4.849606 24 C 3.972344 7.619391 11.063311 5.107033 6.651850 25 C 6.974171 4.992110 6.161875 4.057718 2.083613 26 C 4.695261 8.698741 12.363667 6.455016 7.739556 27 C 4.961881 8.047971 10.992276 4.852490 6.805784 28 C 6.066076 9.969957 13.456659 7.379935 8.786959 29 C 6.276551 9.405623 12.202975 6.021961 7.973715 30 C 6.749781 10.292087 13.387873 7.197629 8.895599 31 C 8.172931 11.679895 14.639777 8.425317 10.148595 32 H 2.789929 2.396227 6.055693 3.295273 4.034598 33 H 3.242047 3.870874 7.397706 2.523175 2.072585 34 H 3.183093 2.295500 6.430665 3.338914 2.055196 35 H 4.383784 4.981964 6.918664 2.504770 5.178041 36 H 4.821768 3.974736 5.431143 3.084282 5.112391 37 H 3.909438 4.677915 7.044329 3.827533 5.900462 38 H 5.133298 4.527333 6.308477 0.971594 2.521832 39 H 6.389701 4.478577 4.486996 2.327944 3.896568 40 H 6.934939 2.574047 2.602669 5.817251 4.982008 41 H 8.297136 5.180765 2.588447 4.749430 5.413326 42 H 5.647118 2.980993 5.845748 4.862682 2.124069 43 H 2.443400 6.794588 11.059115 6.061466 6.582279 44 H 7.928054 5.985929 6.572192 4.656734 3.121147 45 H 4.425356 8.665459 12.604228 6.935216 7.928553 46 H 4.888329 7.435101 10.071061 3.955020 6.192977 47 H 6.764524 10.821451 14.447258 8.406770 9.666819 48 H 7.096620 9.885351 12.317124 6.198056 8.322952 6 7 8 9 10 6 N 0.000000 7 N 5.196874 0.000000 8 N 7.020218 2.251859 0.000000 9 N 7.587844 10.899718 12.985589 0.000000 10 C 3.202606 2.956076 4.401439 10.332785 0.000000 11 C 2.478809 4.453132 5.824367 10.006181 1.553662 12 C 3.569076 2.419770 3.593870 10.412245 1.543442 13 C 4.633879 3.283415 4.146971 11.750764 1.526396 14 C 2.979967 5.376276 6.881312 10.008111 2.538849 15 C 1.294650 4.923411 6.453341 8.843722 2.525640 16 C 5.502633 4.074014 4.242198 12.867463 2.558221 17 C 5.432867 3.604968 4.521721 12.105139 2.540123 18 C 1.375530 6.057565 7.807886 6.845225 4.386989 19 C 6.824591 4.961427 4.703393 14.151171 3.846314 20 C 6.767745 4.572169 4.958235 13.449878 3.829258 21 C 6.074609 2.197277 1.320426 12.458090 3.520214 22 C 2.308910 6.449972 7.897886 7.754129 4.738851 23 C 7.344028 5.144962 5.023181 14.389957 4.310597 24 C 2.447435 6.825155 8.736467 5.378925 5.500115 25 C 6.502248 1.320401 1.351911 12.047905 4.057653 26 C 3.733357 7.962958 9.781480 4.820108 6.772092 27 C 2.818190 6.717564 8.812285 4.821393 5.579948 28 C 4.863639 8.856555 10.763743 3.501652 7.873692 29 C 4.199519 7.751326 9.887969 3.502529 6.870924 30 C 5.054202 8.765550 10.816644 2.586376 7.920901 31 C 6.446895 9.916339 11.992760 1.159385 9.239885 32 H 3.318489 4.918605 5.905948 10.903430 2.133194 33 H 3.005831 2.714001 4.196863 9.441247 2.149738 34 H 3.967100 3.295058 3.911308 11.014254 2.193988 35 H 2.723916 5.314276 7.082701 9.199341 2.808058 36 H 4.011815 5.450751 6.766585 10.952955 2.749577 37 H 3.221154 6.383588 7.831414 10.052911 3.485283 38 H 3.783596 2.023951 4.125050 9.695253 1.926941 39 H 5.189708 3.555162 4.896721 11.385654 2.706321 40 H 7.566463 5.763455 5.183450 15.002334 4.704786 41 H 7.498224 5.181111 5.599312 13.839537 4.699082 42 H 6.377485 3.221550 2.147886 13.017165 3.914276 43 H 3.348119 7.279116 8.621784 7.725362 5.746816 44 H 7.233318 2.096517 2.143750 12.294056 4.891554 45 H 4.093857 8.312167 9.965574 5.620250 7.048644 46 H 2.435372 6.021694 8.175242 5.638785 4.817242 47 H 5.827336 9.777665 11.616711 3.482228 8.843065 48 H 4.826260 7.940492 10.142284 3.483925 7.210564 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846004 4.482389 17 C 3.535977 3.650484 1.392163 3.571554 4.870061 18 C 3.659461 4.392099 5.858621 4.258250 2.213720 19 C 4.437390 4.369081 2.443070 4.857128 5.814402 20 C 4.710033 4.805341 2.431540 4.633009 6.124468 21 C 4.792800 2.523592 3.431251 5.994656 5.373550 22 C 3.902227 4.469666 6.135494 4.769060 2.429543 23 C 5.049239 5.067670 2.784220 5.160256 6.495629 24 C 4.918049 5.531505 6.989417 5.287765 3.573274 25 C 5.581919 3.463282 3.999575 6.491099 6.155237 26 C 6.147017 6.637416 8.274612 6.576693 4.716041 27 C 5.189021 5.829554 7.006394 5.292729 4.106066 28 C 7.332579 7.778756 9.374329 7.634693 5.959441 29 C 6.546996 7.099533 8.271466 6.555915 5.487784 30 C 7.508750 7.985216 9.377561 7.629883 6.286343 31 C 8.880337 9.313616 10.674624 8.927699 7.694919 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165103 2.622154 34 H 2.715320 1.085590 2.893386 4.194099 3.009560 35 H 2.152047 4.156550 3.521495 1.086941 2.716862 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752823 3.734844 39 H 3.713651 3.897883 2.124422 3.553964 4.883447 40 H 5.155266 5.039738 3.415726 5.649825 6.464268 41 H 5.584777 5.718848 3.413953 5.321949 6.973250 42 H 4.943214 2.859523 3.755236 6.230419 5.512335 43 H 4.933972 5.326182 7.128825 5.814199 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334667 6.778350 8.536372 6.903461 4.844097 46 H 4.532830 5.264241 6.169604 4.508842 3.696783 47 H 8.270928 8.662843 10.352209 8.616727 6.853835 48 H 7.006266 7.557952 8.525003 6.865054 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742378 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407096 4.184584 6.827431 4.135668 4.806581 22 C 6.628387 7.217783 1.368491 7.981922 8.490687 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882765 7.712195 1.466539 9.226654 9.080714 25 C 4.524152 4.141759 7.339662 5.119418 4.773086 26 C 9.087952 9.062176 2.503222 10.448886 10.429420 27 C 8.080595 7.490806 2.473506 9.369319 8.856299 28 C 10.278254 10.049339 3.768726 11.629362 11.426802 29 C 9.395698 8.652374 3.749719 10.665828 10.004922 30 C 10.421173 9.870801 4.258878 11.732895 11.239271 31 C 11.763404 11.084557 5.685849 13.059111 12.440945 32 H 2.761758 3.825382 4.306044 3.978369 4.790936 33 H 4.117379 4.453925 3.620391 5.440110 5.704636 34 H 2.948042 4.201844 4.640090 4.234937 5.203985 35 H 4.565097 3.785439 4.040204 5.581754 4.945743 36 H 3.392028 2.932273 5.317087 4.167098 3.785121 37 H 4.566462 4.565656 4.302534 5.519615 5.515044 38 H 3.951709 2.849641 4.889360 4.998422 4.158082 39 H 3.342594 1.079652 6.516060 3.859753 2.143162 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347053 4.695046 7.056086 4.011886 5.209902 43 H 7.540484 8.249448 2.209884 8.885546 9.510648 44 H 5.392267 4.655810 8.078520 5.858970 5.169131 45 H 9.207802 9.451656 2.733430 10.575130 10.796494 46 H 7.322505 6.538630 2.658010 8.563286 7.889356 47 H 11.205116 11.073959 4.641720 12.566693 12.451510 48 H 9.735439 8.736712 4.614399 10.947478 10.051538 21 22 23 24 25 21 C 0.000000 22 C 6.789145 0.000000 23 C 4.762095 8.798595 0.000000 24 C 7.882220 2.532677 9.735012 0.000000 25 C 2.086167 7.653707 5.206246 8.108690 0.000000 26 C 8.907688 3.020793 11.032399 1.398810 9.207574 27 C 8.111481 3.764150 9.684018 1.398536 7.999546 28 C 9.985976 4.400319 12.127093 2.417286 10.082422 29 C 9.280310 4.943581 10.909285 2.417777 8.988153 30 C 10.159253 5.203886 12.075999 2.792550 9.986339 31 C 11.412293 6.607490 13.340241 4.219541 11.096496 32 H 4.768275 4.222755 4.825175 5.677405 5.909049 33 H 3.240021 3.777750 6.089208 4.646069 3.879408 34 H 2.643093 4.398646 5.188978 5.923315 4.126216 35 H 6.313820 4.841993 5.709856 4.819751 6.491899 36 H 5.974138 5.788543 4.302595 6.341006 6.424101 37 H 6.864549 4.693785 5.912118 5.331242 7.509907 38 H 3.744705 5.587990 5.046303 5.588216 3.223236 39 H 4.671401 7.182134 3.363702 7.315511 4.221519 40 H 4.585869 8.498540 2.156133 9.954778 5.815715 41 H 5.639060 9.353119 2.136565 9.739180 5.283305 42 H 1.077135 6.816069 4.893432 8.224478 3.142609 43 H 7.505044 1.076258 9.765654 2.938771 8.437288 44 H 3.126886 8.501783 5.732305 8.719273 1.077002 45 H 9.007729 2.723258 11.278558 2.156182 9.526674 46 H 7.524551 4.024157 8.780403 2.138874 7.309338 47 H 10.823573 5.059516 13.114788 3.397059 10.978062 48 H 9.645262 5.881632 11.057944 3.397749 9.138238 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382063 2.420892 0.000000 30 C 2.405012 2.404677 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447309 1.426991 32 H 6.799706 6.115557 8.060041 7.489737 8.366106 33 H 5.697506 4.984062 6.802450 6.215251 7.030196 34 H 6.919456 6.431183 8.153823 7.742787 8.521798 35 H 6.168251 4.571799 7.093141 5.752135 6.919112 36 H 7.648405 6.265833 8.688118 7.493898 8.624607 37 H 6.513092 5.466399 7.587175 6.705918 7.675110 38 H 6.888445 5.279107 7.750002 6.355825 7.521715 39 H 8.694033 6.916192 9.573257 7.985579 9.262326 40 H 11.120177 10.203253 12.349188 11.527116 12.540349 41 H 11.113086 9.382148 12.035769 10.450992 11.738701 42 H 9.184632 8.609233 10.342390 9.833577 10.642269 43 H 2.912386 4.307187 4.245365 5.305693 5.284010 44 H 9.821027 8.469851 10.594127 9.349900 10.381449 45 H 1.080751 3.393687 2.125840 3.862989 3.379159 46 H 3.382621 1.079686 3.861644 2.141849 3.387870 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347411 3.321928 0.000000 34 H 9.890953 2.564459 1.773120 0.000000 35 H 8.154586 3.051489 4.236474 4.682865 0.000000 36 H 9.893358 2.504638 4.716478 4.516012 1.771004 37 H 8.972760 2.479602 4.892106 4.822745 1.768409 38 H 8.692911 4.021730 2.539356 3.480365 3.449259 39 H 10.407860 4.271540 4.487457 4.651992 3.446746 40 H 13.893065 4.515337 6.118426 4.701978 6.465973 41 H 12.875867 5.759313 6.552775 6.205850 5.491411 42 H 11.941639 4.685878 3.632959 2.541507 6.705527 43 H 6.617417 5.156686 4.593968 5.158965 5.900069 44 H 11.403733 6.843409 4.766234 5.174157 7.101237 45 H 4.570839 6.836186 5.865092 6.895745 6.652755 46 H 4.586158 5.541066 4.534877 5.966291 3.686430 47 H 2.666694 8.938638 7.669757 8.971562 8.119356 48 H 2.667234 8.011647 6.727891 8.300399 5.950388 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930612 4.789796 0.000000 39 H 3.049342 4.601046 2.388799 0.000000 40 H 4.991466 6.190292 5.969476 4.938538 0.000000 41 H 4.431846 6.197461 4.713955 2.494737 4.285381 42 H 6.209051 6.989446 4.556524 5.338185 4.226654 43 H 6.830712 5.667183 6.563016 8.233769 9.336177 44 H 7.100965 8.264488 3.740771 4.579045 6.583826 45 H 7.983006 6.760818 7.385039 9.195130 11.159224 46 H 5.409525 4.816173 4.412921 5.909693 9.447297 47 H 9.682674 8.515696 8.761911 10.623765 13.249897 48 H 7.714810 7.085952 6.473690 7.966006 11.864682 41 42 43 44 45 41 H 0.000000 42 H 6.128443 0.000000 43 H 10.391953 7.462620 0.000000 44 H 5.479784 4.155134 9.288942 0.000000 45 H 11.553214 9.164835 2.250798 10.217567 0.000000 46 H 8.368576 8.082339 4.773558 7.752188 4.281212 47 H 13.082178 11.135023 4.694810 11.497507 2.449594 48 H 10.391708 10.284531 6.323471 9.390695 4.943330 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897522 0.0621768 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1215895389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0817669537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2591 2162. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000681 -0.000003348 -0.000002175 2 9 0.000000418 -0.000003634 -0.000000875 3 9 0.000000207 -0.000000251 -0.000000784 4 8 -0.000000202 0.000001444 0.000000609 5 7 -0.000000463 -0.000001771 0.000002595 6 7 0.000000391 0.000000236 -0.000001428 7 7 -0.000001154 -0.000000141 0.000004173 8 7 -0.000001341 -0.000002116 0.000005066 9 7 -0.000000386 0.000005337 0.000000727 10 6 0.000000035 -0.000000360 -0.000000016 11 6 0.000000501 -0.000000595 -0.000001970 12 6 -0.000000227 -0.000001945 0.000001389 13 6 0.000000147 -0.000000301 -0.000000363 14 6 0.000000748 0.000001015 -0.000003246 15 6 0.000000336 -0.000001150 -0.000001717 16 6 0.000000267 -0.000001951 -0.000000677 17 6 -0.000000119 0.000001340 -0.000000018 18 6 0.000000484 -0.000000587 -0.000001158 19 6 0.000000155 -0.000001990 -0.000000951 20 6 -0.000000003 0.000001383 -0.000000100 21 6 -0.000000738 -0.000003218 0.000003858 22 6 0.000000502 -0.000002514 -0.000001707 23 6 0.000000230 -0.000000239 -0.000000682 24 6 0.000000176 0.000000644 -0.000000823 25 6 -0.000000972 -0.000000967 0.000005290 26 6 0.000000206 0.000000003 -0.000000957 27 6 -0.000000042 0.000002533 -0.000000374 28 6 0.000000004 0.000001176 -0.000000418 29 6 -0.000000155 0.000003754 -0.000000066 30 6 -0.000000079 0.000003084 -0.000000007 31 6 -0.000000240 0.000004343 0.000000365 32 1 0.000000688 -0.000001934 -0.000002516 33 1 -0.000000376 -0.000001699 0.000001702 34 1 -0.000000073 -0.000003371 0.000000806 35 1 0.000000568 0.000002292 -0.000002716 36 1 0.000000763 0.000001335 -0.000003385 37 1 0.000001095 0.000000737 -0.000004630 38 1 -0.000000527 0.000001466 0.000001942 39 1 -0.000000225 0.000002609 0.000000403 40 1 0.000000437 -0.000003274 -0.000001224 41 1 -0.000000114 0.000002694 0.000000083 42 1 -0.000000652 -0.000004541 0.000003236 43 1 0.000000507 -0.000003434 -0.000001689 44 1 -0.000001590 0.000000377 0.000006375 45 1 0.000000372 -0.000001449 -0.000001281 46 1 -0.000000039 0.000003062 -0.000000441 47 1 0.000000091 0.000000674 -0.000000519 48 1 -0.000000293 0.000005238 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006375 RMS 0.000001918 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 0.000000050 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 71 DE= 4.05D-11 DEPred=-3.55D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00136 0.00215 0.00301 0.00339 0.00636 Eigenvalues --- 0.00744 0.00989 0.01358 0.01449 0.01595 Eigenvalues --- 0.01805 0.01886 0.01938 0.02113 0.02121 Eigenvalues --- 0.02180 0.02186 0.02203 0.02227 0.02235 Eigenvalues --- 0.02240 0.02245 0.02256 0.02284 0.02289 Eigenvalues --- 0.02316 0.02319 0.02323 0.02335 0.02465 Eigenvalues --- 0.02522 0.02550 0.03186 0.03283 0.03991 Eigenvalues --- 0.04737 0.04919 0.05205 0.05601 0.05667 Eigenvalues --- 0.05706 0.05757 0.06016 0.06459 0.06612 Eigenvalues --- 0.07809 0.08226 0.08675 0.09357 0.12432 Eigenvalues --- 0.14592 0.15338 0.15614 0.15966 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16024 Eigenvalues --- 0.16028 0.16050 0.16127 0.16682 0.17347 Eigenvalues --- 0.18437 0.19525 0.20881 0.21951 0.22186 Eigenvalues --- 0.22789 0.23060 0.23222 0.24032 0.24057 Eigenvalues --- 0.24402 0.24729 0.24790 0.24999 0.25092 Eigenvalues --- 0.25231 0.25904 0.26068 0.27284 0.27882 Eigenvalues --- 0.29033 0.29468 0.29795 0.31508 0.31975 Eigenvalues --- 0.32930 0.33341 0.34116 0.34873 0.34953 Eigenvalues --- 0.35025 0.35057 0.35368 0.35471 0.35924 Eigenvalues --- 0.35941 0.35982 0.35997 0.36053 0.36092 Eigenvalues --- 0.36146 0.36229 0.36468 0.36548 0.36633 Eigenvalues --- 0.37536 0.41772 0.42511 0.42975 0.43393 Eigenvalues --- 0.43465 0.45309 0.45857 0.46357 0.46620 Eigenvalues --- 0.47217 0.47398 0.48054 0.48186 0.48488 Eigenvalues --- 0.48859 0.49578 0.49845 0.51642 0.52613 Eigenvalues --- 0.53711 0.53850 0.56313 0.57692 0.61903 Eigenvalues --- 0.65307 0.66864 1.29355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.54274925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36432609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 -0.00000 0.00000 0.00000 0.00000 1.88989 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 -0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 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0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000448 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.846592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573147 2.602390 2 9 0 -3.555967 -0.942292 1.735035 3 9 0 -6.925335 -0.954861 -1.503820 4 8 0 -0.782271 0.312698 -1.216022 5 7 0 -2.180293 1.986192 0.808062 6 7 0 1.562388 -1.045274 0.237838 7 7 0 -1.971444 2.726880 -0.301204 8 7 0 -3.793198 3.458418 0.801944 9 7 0 8.655591 0.780371 -1.744311 10 6 0 -1.502350 -0.185895 -0.116562 11 6 0 -0.864619 -1.548203 0.272388 12 6 0 -1.373811 0.812790 1.053189 13 6 0 -2.968284 -0.396080 -0.486352 14 6 0 -0.773466 -2.475638 -0.936047 15 6 0 0.490713 -1.367158 0.889008 16 6 0 -3.929217 -0.766713 0.446873 17 6 0 -3.407847 -0.222458 -1.795839 18 6 0 2.654878 -0.936534 1.066528 19 6 0 -5.260992 -0.960878 0.140612 20 6 0 -4.735422 -0.407276 -2.156525 21 6 0 -3.275439 2.425727 1.441476 22 6 0 2.395061 -1.185957 2.386774 23 6 0 -5.638974 -0.773571 -1.176856 24 6 0 3.951082 -0.572952 0.484808 25 6 0 -2.963690 3.596886 -0.256549 26 6 0 5.120250 -0.544636 1.252215 27 6 0 4.025855 -0.245150 -0.872711 28 6 0 6.330428 -0.196231 0.684976 29 6 0 5.231525 0.103954 -1.451145 30 6 0 6.392608 0.130790 -0.673657 31 6 0 7.641078 0.489351 -1.264471 32 1 0 -1.520551 -1.988215 1.024416 33 1 0 -0.330064 1.111110 1.134396 34 1 0 -1.696968 0.379127 1.994472 35 1 0 -0.096414 -2.052486 -1.673600 36 1 0 -1.753598 -2.609430 -1.390742 37 1 0 -0.395694 -3.450293 -0.632526 38 1 0 -1.018349 1.250879 -1.305901 39 1 0 -2.679191 0.058535 -2.541326 40 1 0 -5.972364 -1.243680 0.900825 41 1 0 -5.069642 -0.271719 -3.174083 42 1 0 -3.644200 1.973880 2.347053 43 1 0 3.069483 -1.163946 3.225226 44 1 0 -3.084427 4.355398 -1.011542 45 1 0 5.089814 -0.802415 2.301333 46 1 0 3.122205 -0.267718 -1.463159 47 1 0 7.229042 -0.178124 1.284247 48 1 0 5.281173 0.356761 -2.500355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430253 0.000000 3 F 8.720035 4.673648 0.000000 4 O 4.523453 4.239944 6.279074 0.000000 5 N 4.942798 3.365677 6.042352 2.975224 0.000000 6 N 2.557727 5.333832 8.665045 3.074935 4.850011 7 N 5.855477 4.485510 6.288286 2.842410 1.350076 8 N 7.009340 4.504796 5.882504 4.799314 2.183792 9 N 9.330047 12.813881 15.679098 9.464198 11.197543 10 C 3.789003 2.866686 5.650182 1.405675 2.456115 11 C 2.830615 3.122470 6.343442 2.384344 3.809186 12 C 3.545633 2.882192 6.362571 2.397776 1.444774 13 C 4.969484 2.361837 4.123801 2.411107 2.823412 14 C 3.953884 4.150679 6.362439 2.802371 4.992896 15 C 1.743993 4.155947 7.803422 2.978851 4.287865 16 C 5.207838 1.352592 3.580129 3.719357 3.281415 17 C 6.196305 3.606545 3.604776 2.741574 3.628405 18 C 2.534033 6.246721 9.919048 4.310987 5.655794 19 C 6.517454 2.334447 2.339708 4.849886 4.315254 20 C 7.349437 4.101414 2.349807 4.126780 4.587609 21 C 5.786414 3.392407 5.781426 4.212252 1.339309 22 C 1.710950 5.991567 10.102471 5.032052 5.786944 23 C 7.459578 3.584201 1.339589 4.976854 4.849605 24 C 3.972344 7.619401 11.063316 5.107038 6.651878 25 C 6.974142 4.992128 6.161876 4.057717 2.083613 26 C 4.695259 8.698735 12.363662 6.454996 7.739528 27 C 4.961884 8.048004 10.992295 4.852539 6.805891 28 C 6.066075 9.969957 13.456657 7.379925 8.786950 29 C 6.276553 9.405657 12.202996 6.022010 7.973825 30 C 6.749782 10.292106 13.387884 7.197648 8.895653 31 C 8.172932 11.679916 14.639789 8.425340 10.148657 32 H 2.789930 2.396216 6.055699 3.295272 4.034598 33 H 3.242013 3.870875 7.397704 2.523176 2.072585 34 H 3.183075 2.295503 6.430661 3.338915 2.055196 35 H 4.383794 4.981950 6.918654 2.504771 5.178042 36 H 4.821775 3.974715 5.431137 3.084289 5.112391 37 H 3.909457 4.677899 7.044328 3.827534 5.900462 38 H 5.133271 4.527339 6.308482 0.971594 2.521832 39 H 6.389695 4.478577 4.486996 2.327947 3.896558 40 H 6.934936 2.574047 2.602670 5.817252 4.982016 41 H 8.297133 5.180765 2.588447 4.749432 5.413315 42 H 5.647103 2.981008 5.845733 4.862681 2.124070 43 H 2.443399 6.794585 11.059113 6.061449 6.582264 44 H 7.928024 5.985947 6.572196 4.656732 3.121146 45 H 4.425355 8.665437 12.604216 6.935175 7.928470 46 H 4.888334 7.435152 10.071092 3.955110 6.193144 47 H 6.764522 10.821441 14.447250 8.406747 9.666778 48 H 7.096623 9.885398 12.317154 6.198129 8.323108 6 7 8 9 10 6 N 0.000000 7 N 5.196892 0.000000 8 N 7.020239 2.251859 0.000000 9 N 7.587846 10.899785 12.985672 0.000000 10 C 3.202617 2.956078 4.401438 10.332812 0.000000 11 C 2.478809 4.453134 5.824367 10.006184 1.553662 12 C 3.569099 2.419770 3.593870 10.412298 1.543442 13 C 4.633885 3.283420 4.146968 11.750785 1.526396 14 C 2.979960 5.376279 6.881309 10.008096 2.538848 15 C 1.294650 4.923410 6.453345 8.843724 2.525639 16 C 5.502638 4.074026 4.242205 12.867484 2.558221 17 C 5.432873 3.604966 4.521705 12.105158 2.540123 18 C 1.375531 6.057569 7.807899 6.845226 4.386993 19 C 6.824595 4.961440 4.703398 14.151189 3.846313 20 C 6.767750 4.572169 4.958217 13.449894 3.829258 21 C 6.074633 2.197277 1.320427 12.458166 3.520212 22 C 2.308909 6.449952 7.897876 7.754130 4.738843 23 C 7.344031 5.144968 5.023173 14.389972 4.310596 24 C 2.447436 6.825176 8.736498 5.378927 5.500126 25 C 6.502265 1.320400 1.351911 12.047982 4.057653 26 C 3.733360 7.962917 9.781449 4.820108 6.772081 27 C 2.818188 6.717676 8.812404 4.821393 5.579993 28 C 4.863642 8.856535 10.763733 3.501652 7.873690 29 C 4.199518 7.751443 9.888097 3.502529 6.870968 30 C 5.054204 8.765602 10.816707 2.586377 7.920922 31 C 6.446897 9.916400 11.992835 1.159385 9.239910 32 H 3.318487 4.918606 5.905948 10.903430 2.133194 33 H 3.005859 2.713998 4.196865 9.441310 2.149738 34 H 3.967125 3.295058 3.911309 11.014307 2.193989 35 H 2.723912 5.314278 7.082696 9.199330 2.808057 36 H 4.011810 5.450756 6.766580 10.952944 2.749578 37 H 3.221139 6.383590 7.831412 10.052877 3.485283 38 H 3.783603 2.023952 4.125048 9.695292 1.926942 39 H 5.189715 3.555154 4.896700 11.385673 2.706322 40 H 7.566466 5.763469 5.183461 15.002353 4.704786 41 H 7.498228 5.181106 5.599288 13.839551 4.699082 42 H 6.377510 3.221550 2.147887 13.017241 3.914275 43 H 3.348119 7.279092 8.621771 7.725364 5.746807 44 H 7.233333 2.096517 2.143750 12.294136 4.891554 45 H 4.093865 8.312069 9.965479 5.620249 7.048613 46 H 2.435367 6.021878 8.175425 5.638784 4.817316 47 H 5.827340 9.777609 11.616661 3.482228 8.843050 48 H 4.826257 7.940666 10.142468 3.483926 7.210626 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056798 0.000000 15 C 1.499975 2.873253 3.846982 2.481472 0.000000 16 C 3.167481 3.064727 1.389845 3.845993 4.482388 17 C 3.535982 3.650480 1.392163 3.571558 4.870063 18 C 3.659461 4.392112 5.858624 4.258250 2.213721 19 C 4.437388 4.369081 2.443070 4.857117 5.814403 20 C 4.710037 4.805336 2.431539 4.633011 6.124470 21 C 4.792801 2.523593 3.431247 5.994653 5.373555 22 C 3.902226 4.469657 6.135489 4.769065 2.429543 23 C 5.049240 5.067668 2.784220 5.160251 6.495630 24 C 4.918050 5.531531 6.989425 5.287759 3.573275 25 C 5.581919 3.463282 3.999576 6.491098 6.155237 26 C 6.147021 6.637398 8.274604 6.576713 4.716044 27 C 5.189021 5.829642 7.006428 5.292690 4.106066 28 C 7.332582 7.778754 9.374326 7.634705 5.959444 29 C 6.546996 7.099620 8.271501 6.555878 5.487784 30 C 7.508753 7.985261 9.377578 7.629871 6.286345 31 C 8.880340 9.313667 10.674644 8.927686 7.694921 32 H 1.090598 2.804994 2.629304 2.153864 2.109321 33 H 2.846182 1.088576 3.443639 4.165106 2.622156 34 H 2.715323 1.085590 2.893385 4.194101 3.009570 35 H 2.152047 4.156553 3.521488 1.086941 2.716864 36 H 2.163905 4.222395 2.681846 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217062 2.425610 2.680743 3.752825 3.734838 39 H 3.713659 3.897879 2.124422 3.553976 4.883450 40 H 5.155262 5.039739 3.415726 5.649811 6.464268 41 H 5.584782 5.718843 3.413953 5.321955 6.973253 42 H 4.943215 2.859524 3.755231 6.230415 5.512344 43 H 4.933971 5.326171 7.128819 5.814205 3.485579 44 H 6.436500 4.442904 4.781826 7.211748 7.010091 45 H 6.334674 6.778289 8.536348 6.903504 4.844102 46 H 4.532829 5.264378 6.169659 4.508771 3.696783 47 H 8.270933 8.662816 10.352197 8.616752 6.853837 48 H 7.006265 7.558072 8.525052 6.864998 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742379 0.000000 19 C 1.380261 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407101 4.184570 6.827447 4.135669 4.806565 22 C 6.628385 7.217778 1.368491 7.981921 8.490684 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882773 7.712201 1.466539 9.226661 9.080719 25 C 4.524163 4.141748 7.339669 5.119428 4.773077 26 C 9.087946 9.062167 2.503223 10.448881 10.429413 27 C 8.080625 7.490835 2.473507 9.369345 8.856322 28 C 10.278252 10.049335 3.768727 11.629361 11.426798 29 C 9.395730 8.652405 3.749720 10.665855 10.004947 30 C 10.421189 9.870816 4.258879 11.732910 11.239283 31 C 11.763423 11.084573 5.685850 13.059128 12.440959 32 H 2.761756 3.825391 4.306044 3.978370 4.790944 33 H 4.117379 4.453923 3.620405 5.440109 5.704633 34 H 2.948042 4.201841 4.640108 4.234935 5.203980 35 H 4.565085 3.785437 4.040205 5.581742 4.945738 36 H 3.392013 2.932281 5.317087 4.167083 3.785126 37 H 4.566453 4.565663 4.302529 5.519607 5.515049 38 H 3.951715 2.849643 4.889355 4.998429 4.158086 39 H 3.342594 1.079652 6.516062 3.859753 2.143161 40 H 2.146630 3.858968 8.634298 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347054 4.695031 7.056106 4.011883 5.209884 43 H 7.540481 8.249442 2.209885 8.885544 9.510644 44 H 5.392279 4.655802 8.078524 5.858983 5.169124 45 H 9.207781 9.451636 2.733431 10.575113 10.796477 46 H 7.322553 6.538678 2.658012 8.563326 7.889395 47 H 11.205105 11.073947 4.641720 12.566684 12.451499 48 H 9.735483 8.736756 4.614400 10.947517 10.051575 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762087 8.798593 0.000000 24 C 7.882252 2.532677 9.735017 0.000000 25 C 2.086167 7.653689 5.206247 8.108714 0.000000 26 C 8.907663 3.020790 11.032393 1.398810 9.207533 27 C 8.111592 3.764153 9.684041 1.398536 7.999664 28 C 9.985972 4.400317 12.127091 2.417286 10.082403 29 C 9.280427 4.943584 10.909309 2.417778 8.988280 30 C 10.159314 5.203887 12.076011 2.792551 9.986397 31 C 11.412363 6.607491 13.340256 4.219542 11.096566 32 H 4.768276 4.222755 4.825180 5.677404 5.909050 33 H 3.240022 3.777734 6.089206 4.646100 3.879407 34 H 2.643094 4.398646 5.188973 5.923344 4.126216 35 H 6.313817 4.842000 5.709846 4.819748 6.491896 36 H 5.974132 5.788547 4.302588 6.341002 6.424101 37 H 6.864548 4.693794 5.912116 5.331228 7.509907 38 H 3.744703 5.587968 5.046308 5.588224 3.223234 39 H 4.671383 7.182128 3.363702 7.315517 4.221502 40 H 4.585876 8.498540 2.156134 9.954785 5.815730 41 H 5.639040 9.353115 2.136565 9.739184 5.283289 42 H 1.077135 6.816071 4.893419 8.224514 3.142609 43 H 7.505035 1.076257 9.765651 2.938772 8.437266 44 H 3.126886 8.501762 5.732309 8.719295 1.077002 45 H 9.007647 2.723252 11.278543 2.156183 9.526570 46 H 7.524719 4.024163 8.780439 2.138874 7.309528 47 H 10.823533 5.059512 13.114778 3.397059 10.978002 48 H 9.645426 5.881636 11.057979 3.397750 9.138426 26 27 28 29 30 26 C 0.000000 27 C 2.408880 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799710 6.115553 8.060044 7.489733 8.366106 33 H 5.697482 4.984170 6.802447 6.215357 7.030249 34 H 6.919446 6.431264 8.153827 7.742868 8.521844 35 H 6.168273 4.571760 7.093157 5.752100 6.919103 36 H 7.648424 6.265800 8.688131 7.493867 8.624598 37 H 6.513120 5.466327 7.587190 6.705848 7.675083 38 H 6.888413 5.279180 7.749984 6.355899 7.521743 39 H 8.694024 6.916223 9.573253 7.985611 9.262340 40 H 11.120172 10.203278 12.349188 11.527142 12.540363 41 H 11.113078 9.382169 12.035765 10.451014 11.738711 42 H 9.184616 8.609339 10.342393 9.833688 10.642330 43 H 2.912380 4.307194 4.245362 5.305699 5.284012 44 H 9.820981 8.469972 10.594102 9.350032 10.381507 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861643 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141808 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347470 3.321923 0.000000 34 H 9.891004 2.564457 1.773120 0.000000 35 H 8.154576 3.051489 4.236482 4.682869 0.000000 36 H 9.893348 2.504636 4.716480 4.516010 1.771004 37 H 8.972729 2.479603 4.892108 4.822747 1.768408 38 H 8.692946 4.021730 2.539354 3.480364 3.449259 39 H 10.407877 4.271551 4.487454 4.651989 3.446751 40 H 13.893081 4.515334 6.118426 4.701976 6.465958 41 H 12.875879 5.759323 6.552771 6.205844 5.491410 42 H 11.941709 4.685878 3.632961 2.541508 6.705525 43 H 6.617420 5.156685 4.593950 5.158962 5.900076 44 H 11.403804 6.843410 4.766232 5.174157 7.101234 45 H 4.570838 6.836196 5.865015 6.895695 6.652799 46 H 4.586157 5.541058 4.535044 5.966410 3.686353 47 H 2.666694 8.938642 7.669724 8.971544 8.119384 48 H 2.667235 8.011640 6.728033 8.300506 5.950331 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930620 4.789797 0.000000 39 H 3.049361 4.601060 2.388798 0.000000 40 H 4.991446 6.190279 5.969484 4.938538 0.000000 41 H 4.431856 6.197471 4.713957 2.494736 4.285381 42 H 6.209043 6.989444 4.556523 5.338168 4.226655 43 H 6.830717 5.667193 6.562992 8.233762 9.336177 44 H 7.100967 8.264488 3.740771 4.579027 6.583845 45 H 7.983046 6.760887 7.384972 9.195109 11.159208 46 H 5.409466 4.816052 4.413055 5.909745 9.447334 47 H 9.682698 8.515733 8.761870 10.623751 13.249889 48 H 7.714761 7.085850 6.473804 7.966053 11.864718 41 42 43 44 45 41 H 0.000000 42 H 6.128422 0.000000 43 H 10.391948 7.462619 0.000000 44 H 5.479770 4.155134 9.288917 0.000000 45 H 11.553198 9.164764 2.250782 10.217456 0.000000 46 H 8.368611 8.082494 4.773568 7.752383 4.281213 47 H 13.082167 11.134993 4.694803 11.497439 2.449591 48 H 10.391741 10.284683 6.323479 9.390896 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475255 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897532 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1206556375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0808330544 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000000 -0.000004 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 4.35D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003344 -0.000002108 2 9 0.000000266 -0.000003610 -0.000000921 3 9 0.000000352 -0.000000233 -0.000000730 4 8 -0.000000308 0.000001533 0.000000635 5 7 -0.000000457 -0.000001865 0.000002918 6 7 0.000000336 0.000000137 -0.000001373 7 7 -0.000001128 -0.000000492 0.000003894 8 7 -0.000000947 -0.000002397 0.000005221 9 7 -0.000000482 0.000005308 0.000000747 10 6 0.000000102 -0.000000275 -0.000000066 11 6 0.000000538 -0.000000707 -0.000001904 12 6 -0.000000217 -0.000001658 0.000001485 13 6 0.000000047 -0.000000273 -0.000000328 14 6 0.000000737 0.000000929 -0.000003325 15 6 0.000000559 -0.000001024 -0.000001737 16 6 0.000000101 -0.000001954 -0.000000638 17 6 -0.000000068 0.000001324 0.000000026 18 6 0.000000155 -0.000000561 -0.000001292 19 6 0.000000499 -0.000001946 -0.000000778 20 6 0.000000003 0.000001362 -0.000000094 21 6 -0.000000937 -0.000003274 0.000003770 22 6 0.000000619 -0.000002553 -0.000001597 23 6 -0.000000048 -0.000000269 -0.000000850 24 6 0.000000361 0.000000647 -0.000000815 25 6 -0.000001262 -0.000000529 0.000005326 26 6 0.000000194 -0.000000008 -0.000000931 27 6 -0.000000028 0.000002620 -0.000000626 28 6 -0.000000032 0.000001112 -0.000000316 29 6 -0.000000297 0.000003746 0.000000053 30 6 -0.000000127 0.000003093 -0.000000114 31 6 -0.000000044 0.000004403 0.000000334 32 1 0.000000701 -0.000001979 -0.000002529 33 1 -0.000000344 -0.000001679 0.000001741 34 1 -0.000000025 -0.000003409 0.000000619 35 1 0.000000565 0.000002317 -0.000002691 36 1 0.000000783 0.000001343 -0.000003366 37 1 0.000001081 0.000000765 -0.000004631 38 1 -0.000000556 0.000001411 0.000001955 39 1 -0.000000157 0.000002634 0.000000406 40 1 0.000000417 -0.000003267 -0.000001252 41 1 -0.000000156 0.000002691 0.000000041 42 1 -0.000000600 -0.000004510 0.000003038 43 1 0.000000587 -0.000003440 -0.000001683 44 1 -0.000001542 0.000000370 0.000006331 45 1 0.000000344 -0.000001504 -0.000001254 46 1 0.000000007 0.000003087 -0.000000361 47 1 0.000000154 0.000000659 -0.000000526 48 1 -0.000000273 0.000005266 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006331 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000062 Search for a local minimum. Step number 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= -2.09D-11 DEPred=-2.85D-11 R= 7.35D-01 Trust test= 7.35D-01 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00144 0.00238 0.00310 0.00331 0.00637 Eigenvalues --- 0.00738 0.00988 0.01357 0.01437 0.01597 Eigenvalues --- 0.01808 0.01886 0.01940 0.02114 0.02121 Eigenvalues --- 0.02180 0.02186 0.02199 0.02226 0.02236 Eigenvalues --- 0.02240 0.02245 0.02256 0.02283 0.02289 Eigenvalues --- 0.02315 0.02319 0.02323 0.02335 0.02468 Eigenvalues --- 0.02519 0.02550 0.03185 0.03287 0.03989 Eigenvalues --- 0.04689 0.04922 0.05196 0.05604 0.05669 Eigenvalues --- 0.05739 0.05761 0.05996 0.06422 0.06612 Eigenvalues --- 0.07803 0.08263 0.08686 0.09395 0.12426 Eigenvalues --- 0.14628 0.15391 0.15618 0.15974 0.15989 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16023 Eigenvalues --- 0.16033 0.16047 0.16133 0.16689 0.17345 Eigenvalues --- 0.18509 0.19495 0.20979 0.21970 0.22240 Eigenvalues --- 0.22770 0.23047 0.23293 0.24034 0.24132 Eigenvalues --- 0.24395 0.24742 0.24857 0.25014 0.25105 Eigenvalues --- 0.25241 0.25905 0.26081 0.27249 0.27801 Eigenvalues --- 0.29035 0.29391 0.29788 0.31509 0.32097 Eigenvalues --- 0.32914 0.33374 0.34135 0.34858 0.34952 Eigenvalues --- 0.35015 0.35053 0.35375 0.35477 0.35928 Eigenvalues --- 0.35945 0.35979 0.35990 0.36047 0.36098 Eigenvalues --- 0.36142 0.36231 0.36470 0.36538 0.36624 Eigenvalues --- 0.37737 0.41756 0.42478 0.42984 0.43462 Eigenvalues --- 0.43631 0.45306 0.45843 0.46347 0.46857 Eigenvalues --- 0.47189 0.47351 0.47988 0.48181 0.48483 Eigenvalues --- 0.48810 0.49572 0.49795 0.51684 0.52563 Eigenvalues --- 0.53733 0.53887 0.56329 0.57655 0.61969 Eigenvalues --- 0.65256 0.66723 1.29396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.15455417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43981711D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 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D85 0.00377 -0.00000 0.00000 -0.00000 -0.00000 0.00376 D86 -3.13807 -0.00000 0.00000 0.00000 0.00000 -3.13807 D87 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D88 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D89 -3.05529 0.00000 0.00000 0.00004 0.00004 -3.05525 D90 0.08616 0.00000 0.00000 0.00004 0.00004 0.08620 D91 0.08971 0.00000 0.00000 0.00004 0.00004 0.08975 D92 -3.05203 0.00000 0.00000 0.00004 0.00004 -3.05199 D93 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D95 -0.00295 -0.00000 0.00000 0.00000 0.00000 -0.00295 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D98 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D99 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D102 0.00939 0.00000 0.00000 0.00001 0.00001 0.00939 D103 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.161982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573171 2.602391 2 9 0 -3.555965 -0.942258 1.735046 3 9 0 -6.925342 -0.954854 -1.503799 4 8 0 -0.782273 0.312677 -1.216038 5 7 0 -2.180276 1.986193 0.808039 6 7 0 1.562384 -1.045279 0.237842 7 7 0 -1.971437 2.726866 -0.301237 8 7 0 -3.793169 3.458431 0.801929 9 7 0 8.655575 0.780422 -1.744295 10 6 0 -1.502348 -0.185904 -0.116570 11 6 0 -0.864622 -1.548212 0.272389 12 6 0 -1.373797 0.812790 1.053172 13 6 0 -2.968284 -0.396084 -0.486351 14 6 0 -0.773472 -2.475655 -0.936040 15 6 0 0.490710 -1.367169 0.889010 16 6 0 -3.929218 -0.766696 0.446882 17 6 0 -3.407850 -0.222481 -1.795840 18 6 0 2.654874 -0.936545 1.066531 19 6 0 -5.260995 -0.960855 0.140628 20 6 0 -4.735427 -0.407296 -2.156520 21 6 0 -3.275410 2.425742 1.441464 22 6 0 2.395060 -1.185980 2.386776 23 6 0 -5.638979 -0.773568 -1.176842 24 6 0 3.951077 -0.572954 0.484813 25 6 0 -2.963674 3.596883 -0.256577 26 6 0 5.120253 -0.544686 1.252209 27 6 0 4.025838 -0.245091 -0.872692 28 6 0 6.330429 -0.196268 0.684973 29 6 0 5.231505 0.104026 -1.451123 30 6 0 6.392597 0.130815 -0.673646 31 6 0 7.641065 0.489391 -1.264457 32 1 0 -1.520557 -1.988216 1.024419 33 1 0 -0.330048 1.111107 1.134369 34 1 0 -1.696949 0.379136 1.994460 35 1 0 -0.096418 -2.052510 -1.673594 36 1 0 -1.753604 -2.609445 -1.390735 37 1 0 -0.395704 -3.450310 -0.632512 38 1 0 -1.018350 1.250857 -1.305926 39 1 0 -2.679193 0.058495 -2.541333 40 1 0 -5.972367 -1.243640 0.900848 41 1 0 -5.069649 -0.271754 -3.174079 42 1 0 -3.644164 1.973907 2.347050 43 1 0 3.069483 -1.163973 3.225226 44 1 0 -3.084416 4.355388 -1.011577 45 1 0 5.089826 -0.802516 2.301314 46 1 0 3.122181 -0.267622 -1.463130 47 1 0 7.229050 -0.178199 1.284234 48 1 0 5.281145 0.356882 -2.500321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523468 4.239945 6.279072 0.000000 5 N 4.942814 3.365663 6.042352 2.975224 0.000000 6 N 2.557727 5.333829 8.665044 3.074935 4.849995 7 N 5.855497 4.485493 6.288275 2.842408 1.350076 8 N 7.009351 4.504780 5.882515 4.799318 2.183792 9 N 9.330047 12.813866 15.679094 9.464185 11.197498 10 C 3.789012 2.866688 5.650182 1.405675 2.456114 11 C 2.830615 3.122479 6.343441 2.384346 3.809184 12 C 3.545648 2.882188 6.362573 2.397776 1.444774 13 C 4.969487 2.361838 4.123801 2.411106 2.823411 14 C 3.953877 4.150696 6.362444 2.802369 4.992895 15 C 1.743993 4.155949 7.803421 2.978858 4.287862 16 C 5.207840 1.352592 3.580129 3.719357 3.281407 17 C 6.196307 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246717 9.919047 4.310993 5.655784 19 C 6.517453 2.334446 2.339708 4.849885 4.315248 20 C 7.349436 4.101414 2.349807 4.126778 4.587614 21 C 5.786422 3.392392 5.781437 4.212255 1.339309 22 C 1.710950 5.991565 10.102470 5.032066 5.786950 23 C 7.459576 3.584201 1.339588 4.976852 4.849605 24 C 3.972344 7.619393 11.063315 5.107038 6.651857 25 C 6.974160 4.992110 6.161873 4.057719 2.083613 26 C 4.695260 8.698733 12.363664 6.455008 7.739532 27 C 4.961883 8.047986 10.992289 4.852517 6.805831 28 C 6.066075 9.969952 13.456658 7.379932 8.786944 29 C 6.276552 9.405638 12.202989 6.021987 7.973761 30 C 6.749782 10.292093 13.387881 7.197640 8.895616 31 C 8.172932 11.679902 14.639786 8.425330 10.148615 32 H 2.789928 2.396227 6.055694 3.295273 4.034598 33 H 3.242037 3.870874 7.397705 2.523175 2.072585 34 H 3.183082 2.295500 6.430665 3.338914 2.055196 35 H 4.383788 4.981963 6.918662 2.504768 5.178039 36 H 4.821770 3.974736 5.431144 3.084283 5.112392 37 H 3.909445 4.677917 7.044332 3.827533 5.900462 38 H 5.133291 4.527334 6.308477 0.971594 2.521832 39 H 6.389697 4.478577 4.486996 2.327944 3.896567 40 H 6.934934 2.574046 2.602670 5.817251 4.982007 41 H 8.297132 5.180765 2.588447 4.749430 5.413324 42 H 5.647106 2.980997 5.845752 4.862684 2.124070 43 H 2.443400 6.794583 11.059112 6.061464 6.582272 44 H 7.928044 5.985929 6.572189 4.656735 3.121146 45 H 4.425355 8.665442 12.604220 6.935198 7.928502 46 H 4.888332 7.435127 10.071081 3.955068 6.193056 47 H 6.764523 10.821440 14.447254 8.406760 9.666787 48 H 7.096622 9.885374 12.317144 6.198094 8.323022 6 7 8 9 10 6 N 0.000000 7 N 5.196882 0.000000 8 N 7.020224 2.251859 0.000000 9 N 7.587846 10.899745 12.985615 0.000000 10 C 3.202611 2.956075 4.401441 10.332796 0.000000 11 C 2.478809 4.453132 5.824369 10.006183 1.553662 12 C 3.569081 2.419770 3.593870 10.412260 1.543442 13 C 4.633882 3.283412 4.146974 11.750774 1.526396 14 C 2.979966 5.376274 6.881314 10.008108 2.538849 15 C 1.294650 4.923412 6.453342 8.843724 2.525640 16 C 5.502636 4.074011 4.242201 12.867472 2.558221 17 C 5.432870 3.604965 4.521724 12.105151 2.540123 18 C 1.375531 6.057568 7.807886 6.845226 4.386991 19 C 6.824594 4.961424 4.703395 14.151180 3.846314 20 C 6.767748 4.572165 4.958237 13.449890 3.829258 21 C 6.074615 2.197278 1.320427 12.458111 3.520215 22 C 2.308910 6.449968 7.897878 7.754130 4.738848 23 C 7.344031 5.144957 5.023183 14.389967 4.310597 24 C 2.447435 6.825164 8.736474 5.378926 5.500119 25 C 6.502255 1.320401 1.351911 12.047934 4.057654 26 C 3.733359 7.962934 9.781451 4.820109 6.772084 27 C 2.818189 6.717618 8.812337 4.821393 5.579969 28 C 4.863640 8.856540 10.763723 3.501652 7.873688 29 C 4.199519 7.751381 9.888024 3.502529 6.870944 30 C 5.054203 8.765572 10.816662 2.586377 7.920909 31 C 6.446896 9.916364 11.992783 1.159385 9.239895 32 H 3.318488 4.918604 5.905949 10.903431 2.133194 33 H 3.005837 2.714001 4.196863 9.441264 2.149738 34 H 3.967104 3.295058 3.911308 11.014266 2.193989 35 H 2.723917 5.314273 7.082701 9.199341 2.808057 36 H 4.011815 5.450750 6.766589 10.952955 2.749578 37 H 3.221149 6.383587 7.831417 10.052900 3.485283 38 H 3.783602 2.023951 4.125052 9.695272 1.926942 39 H 5.189712 3.555159 4.896724 11.385667 2.706321 40 H 7.566465 5.763451 5.183451 15.002343 4.704786 41 H 7.498227 5.181106 5.599314 13.839550 4.699082 42 H 6.377490 3.221551 2.147886 13.017184 3.914279 43 H 3.348119 7.279111 8.621774 7.725363 5.746813 44 H 7.233325 2.096517 2.143750 12.294090 4.891555 45 H 4.093861 8.312115 9.965512 5.620250 7.048626 46 H 2.435369 6.021786 8.175331 5.638785 4.817278 47 H 5.827338 9.777632 11.616669 3.482228 8.843055 48 H 4.826259 7.940576 10.142368 3.483926 7.210594 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889888 3.056802 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167485 3.064725 1.389845 3.846004 4.482389 17 C 3.535978 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392100 5.858622 4.258252 2.213720 19 C 4.437391 4.369081 2.443070 4.857128 5.814402 20 C 4.710034 4.805340 2.431539 4.633009 6.124469 21 C 4.792801 2.523592 3.431254 5.994657 5.373550 22 C 3.902226 4.469660 6.135491 4.769062 2.429543 23 C 5.049240 5.067670 2.784220 5.160256 6.495629 24 C 4.918050 5.531510 6.989421 5.287765 3.573274 25 C 5.581919 3.463282 3.999575 6.491100 6.155237 26 C 6.147019 6.637397 8.274607 6.576707 4.716043 27 C 5.189021 5.829590 7.006412 5.292713 4.106066 28 C 7.332581 7.778744 9.374327 7.634703 5.959442 29 C 6.546996 7.099567 8.271484 6.555900 5.487784 30 C 7.508752 7.985228 9.377570 7.629881 6.286344 31 C 8.880340 9.313631 10.674634 8.927697 7.694920 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165103 2.622155 34 H 2.715320 1.085590 2.893386 4.194099 3.009560 35 H 2.152047 4.156549 3.521493 1.086941 2.716864 36 H 2.163905 4.222396 2.681851 1.088718 3.431827 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217064 2.425610 2.680740 3.752823 3.734844 39 H 3.713651 3.897883 2.124422 3.553964 4.883447 40 H 5.155267 5.039738 3.415726 5.649825 6.464268 41 H 5.584778 5.718847 3.413953 5.321949 6.973251 42 H 4.943216 2.859524 3.755240 6.230421 5.512336 43 H 4.933971 5.326176 7.128821 5.814202 3.485580 44 H 6.436501 4.442904 4.781824 7.211748 7.010093 45 H 6.334671 6.778310 8.536358 6.903486 4.844100 46 H 4.532829 5.264303 6.169633 4.508808 3.696783 47 H 8.270931 8.662818 10.352201 8.616744 6.853836 48 H 7.006266 7.558003 8.525029 6.865029 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742379 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407098 4.184586 6.827432 4.135670 4.806583 22 C 6.628384 7.217781 1.368491 7.981919 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882768 7.712199 1.466539 9.226657 9.080718 25 C 4.524151 4.141758 7.339664 5.119417 4.773085 26 C 9.087946 9.062172 2.503222 10.448881 10.429417 27 C 8.080610 7.490823 2.473507 9.369333 8.856314 28 C 10.278250 10.049338 3.768726 11.629360 11.426801 29 C 9.395714 8.652393 3.749720 10.665843 10.004938 30 C 10.421180 9.870811 4.258879 11.732903 11.239280 31 C 11.763413 11.084568 5.685850 13.059120 12.440956 32 H 2.761758 3.825383 4.306044 3.978370 4.790936 33 H 4.117379 4.453925 3.620392 5.440109 5.704635 34 H 2.948042 4.201844 4.640090 4.234937 5.203985 35 H 4.565095 3.785437 4.040207 5.581753 4.945741 36 H 3.392028 2.932275 5.317089 4.167098 3.785123 37 H 4.566464 4.565657 4.302533 5.519618 5.515045 38 H 3.951710 2.849641 4.889362 4.998422 4.158082 39 H 3.342594 1.079652 6.516062 3.859753 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347058 4.695050 7.056085 4.011891 5.209906 43 H 7.540480 8.249446 2.209884 8.885542 9.510645 44 H 5.392266 4.655810 8.078523 5.858969 5.169129 45 H 9.207788 9.451646 2.733430 10.575118 10.796485 46 H 7.322531 6.538657 2.658011 8.563309 7.889380 47 H 11.205107 11.073954 4.641720 12.566686 12.451505 48 H 9.735462 8.736738 4.614400 10.947500 10.051561 21 22 23 24 25 21 C 0.000000 22 C 6.789137 0.000000 23 C 4.762097 8.798593 0.000000 24 C 7.882225 2.532677 9.735015 0.000000 25 C 2.086167 7.653700 5.206244 8.108698 0.000000 26 C 8.907661 3.020791 11.032396 1.398810 9.207547 27 C 8.111528 3.764152 9.684032 1.398536 7.999602 28 C 9.985958 4.400317 12.127092 2.417286 10.082404 29 C 9.280357 4.943583 10.909300 2.417778 8.988212 30 C 10.159269 5.203887 12.076007 2.792551 9.986361 31 C 11.412313 6.607491 13.340251 4.219542 11.096523 32 H 4.768277 4.222755 4.825175 5.677405 5.909050 33 H 3.240020 3.777743 6.089207 4.646075 3.879407 34 H 2.643093 4.398640 5.188977 5.923318 4.126216 35 H 6.313820 4.841997 5.709854 4.819754 6.491897 36 H 5.974140 5.788545 4.302596 6.341007 6.424102 37 H 6.864551 4.693789 5.912120 5.331238 7.509908 38 H 3.744706 5.587986 5.046303 5.588223 3.223237 39 H 4.671403 7.182132 3.363702 7.315516 4.221519 40 H 4.585871 8.498537 2.156134 9.954780 5.815714 41 H 5.639062 9.353117 2.136565 9.739185 5.283303 42 H 1.077135 6.816061 4.893437 8.224482 3.142609 43 H 7.505034 1.076257 9.765651 2.938771 8.437280 44 H 3.126886 8.501777 5.732302 8.719283 1.077002 45 H 9.007672 2.723254 11.278549 2.156183 9.526615 46 H 7.524630 4.024160 8.780425 2.138874 7.309433 47 H 10.823535 5.059514 13.114783 3.397059 10.978022 48 H 9.645335 5.881635 11.057966 3.397750 9.138328 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115555 8.060043 7.489736 8.366107 33 H 5.697483 4.984105 6.802436 6.215292 7.030210 34 H 6.919438 6.431213 8.153811 7.742816 8.521808 35 H 6.168267 4.571783 7.093154 5.752122 6.919113 36 H 7.648418 6.265820 8.688129 7.493887 8.624607 37 H 6.513111 5.466366 7.587188 6.705887 7.675102 38 H 6.888431 5.279146 7.749994 6.355863 7.521729 39 H 8.694030 6.916211 9.573257 7.985599 9.262336 40 H 11.120171 10.203266 12.349185 11.527130 12.540355 41 H 11.113084 9.382163 12.035770 10.451009 11.738711 42 H 9.184606 8.609274 10.342372 9.833619 10.642282 43 H 2.912382 4.307191 4.245363 5.305696 5.284011 44 H 9.821000 8.469911 10.594109 9.349964 10.381474 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347426 3.321928 0.000000 34 H 9.890965 2.564459 1.773120 0.000000 35 H 8.154587 3.051489 4.236474 4.682865 0.000000 36 H 9.893358 2.504637 4.716479 4.516013 1.771004 37 H 8.972751 2.479603 4.892106 4.822745 1.768409 38 H 8.692929 4.021731 2.539356 3.480365 3.449257 39 H 10.407872 4.271540 4.487456 4.651992 3.446743 40 H 13.893072 4.515337 6.118426 4.701977 6.465972 41 H 12.875879 5.759313 6.552774 6.205849 5.491410 42 H 11.941656 4.685880 3.632958 2.541507 6.705528 43 H 6.617419 5.156685 4.593962 5.158958 5.900074 44 H 11.403763 6.843409 4.766234 5.174157 7.101236 45 H 4.570839 6.836191 5.865044 6.895707 6.652782 46 H 4.586158 5.541062 4.534951 5.966342 3.686394 47 H 2.666694 8.938641 7.669728 8.971538 8.119376 48 H 2.667234 8.011644 6.727950 8.300442 5.950364 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930614 4.789796 0.000000 39 H 3.049343 4.601046 2.388799 0.000000 40 H 4.991466 6.190294 5.969477 4.938538 0.000000 41 H 4.431848 6.197463 4.713955 2.494737 4.285381 42 H 6.209055 6.989449 4.556526 5.338189 4.226658 43 H 6.830714 5.667186 6.563012 8.233767 9.336173 44 H 7.100966 8.264488 3.740772 4.579045 6.583824 45 H 7.983029 6.760857 7.385007 9.195120 11.159212 46 H 5.409497 4.816113 4.412991 5.909723 9.447318 47 H 9.682690 8.515721 8.761891 10.623760 13.249889 48 H 7.714790 7.085904 6.473748 7.966034 11.864702 41 42 43 44 45 41 H 0.000000 42 H 6.128447 0.000000 43 H 10.391951 7.462609 0.000000 44 H 5.479782 4.155134 9.288935 0.000000 45 H 11.553206 9.164780 2.250789 10.217507 0.000000 46 H 8.368599 8.082410 4.773564 7.752288 4.281213 47 H 13.082175 11.134986 4.694806 11.497466 2.449593 48 H 10.391731 10.284596 6.323476 9.390794 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897527 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212257587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814031771 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2211. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 807 237. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000670 -0.000003417 -0.000002035 2 9 0.000000375 -0.000003584 -0.000001150 3 9 0.000000139 -0.000000258 -0.000000807 4 8 -0.000000109 0.000001349 0.000000652 5 7 -0.000000891 -0.000002043 0.000003267 6 7 0.000000308 0.000000249 -0.000001464 7 7 -0.000000673 -0.000000333 0.000004240 8 7 -0.000001143 -0.000002504 0.000005141 9 7 -0.000000299 0.000005348 0.000000697 10 6 -0.000000022 -0.000000310 -0.000000042 11 6 0.000000441 -0.000000656 -0.000001916 12 6 -0.000000329 -0.000001827 0.000001273 13 6 -0.000000080 -0.000000406 -0.000000108 14 6 0.000000768 0.000001022 -0.000003274 15 6 0.000000512 -0.000001067 -0.000001822 16 6 0.000000262 -0.000001992 -0.000000728 17 6 0.000000050 0.000001350 0.000000135 18 6 0.000000238 -0.000000710 -0.000001416 19 6 0.000000510 -0.000001956 -0.000000792 20 6 -0.000000044 0.000001420 -0.000000268 21 6 -0.000000499 -0.000003059 0.000003565 22 6 0.000000468 -0.000002426 -0.000001569 23 6 0.000000100 -0.000000306 -0.000000530 24 6 0.000000134 0.000000690 -0.000000930 25 6 -0.000001655 -0.000000386 0.000005251 26 6 0.000000332 -0.000000013 -0.000000792 27 6 0.000000097 0.000002598 -0.000000545 28 6 0.000000214 0.000001275 -0.000000661 29 6 -0.000000036 0.000003752 0.000000028 30 6 -0.000000092 0.000003101 -0.000000086 31 6 -0.000000658 0.000004226 0.000000555 32 1 0.000000710 -0.000001899 -0.000002562 33 1 -0.000000347 -0.000001688 0.000001731 34 1 -0.000000027 -0.000003323 0.000000721 35 1 0.000000571 0.000002265 -0.000002720 36 1 0.000000797 0.000001347 -0.000003367 37 1 0.000001089 0.000000742 -0.000004623 38 1 -0.000000557 0.000001444 0.000001933 39 1 -0.000000214 0.000002645 0.000000342 40 1 0.000000415 -0.000003275 -0.000001276 41 1 -0.000000128 0.000002705 -0.000000004 42 1 -0.000000498 -0.000004452 0.000002981 43 1 0.000000559 -0.000003437 -0.000001608 44 1 -0.000001521 0.000000352 0.000006341 45 1 0.000000359 -0.000001459 -0.000001235 46 1 -0.000000017 0.000003047 -0.000000408 47 1 0.000000040 0.000000663 -0.000000495 48 1 -0.000000320 0.000005197 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006341 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000072 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= -5.14D-11 DEPred=-1.16D-11 R= 4.42D+00 Trust test= 4.42D+00 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00086 0.00209 0.00295 0.00431 0.00636 Eigenvalues --- 0.00744 0.00987 0.01376 0.01430 0.01599 Eigenvalues --- 0.01821 0.01886 0.01940 0.02114 0.02121 Eigenvalues --- 0.02180 0.02188 0.02200 0.02226 0.02236 Eigenvalues --- 0.02240 0.02248 0.02256 0.02286 0.02290 Eigenvalues --- 0.02315 0.02319 0.02323 0.02335 0.02469 Eigenvalues --- 0.02524 0.02557 0.03187 0.03288 0.04015 Eigenvalues --- 0.04862 0.04923 0.05227 0.05612 0.05664 Eigenvalues --- 0.05732 0.05759 0.06007 0.06520 0.06611 Eigenvalues --- 0.07871 0.08284 0.08678 0.09382 0.12561 Eigenvalues --- 0.14792 0.15404 0.15630 0.15984 0.15994 Eigenvalues --- 0.16000 0.16001 0.16005 0.16012 0.16027 Eigenvalues --- 0.16054 0.16091 0.16151 0.16822 0.17348 Eigenvalues --- 0.18630 0.19617 0.21055 0.21967 0.22336 Eigenvalues --- 0.22809 0.23072 0.23347 0.24052 0.24322 Eigenvalues --- 0.24410 0.24747 0.24940 0.25049 0.25163 Eigenvalues --- 0.25280 0.25901 0.26255 0.27269 0.27786 Eigenvalues --- 0.29082 0.29550 0.29787 0.31657 0.32223 Eigenvalues --- 0.32905 0.33448 0.34208 0.34952 0.34964 Eigenvalues --- 0.35024 0.35102 0.35432 0.35527 0.35927 Eigenvalues --- 0.35948 0.35984 0.36019 0.36073 0.36126 Eigenvalues --- 0.36171 0.36258 0.36492 0.36597 0.36630 Eigenvalues --- 0.37941 0.41842 0.42693 0.43005 0.43464 Eigenvalues --- 0.43651 0.45338 0.46061 0.46368 0.46803 Eigenvalues --- 0.47217 0.47383 0.48040 0.48200 0.48483 Eigenvalues --- 0.49141 0.49729 0.50192 0.51752 0.52847 Eigenvalues --- 0.53876 0.54003 0.56327 0.57655 0.62136 Eigenvalues --- 0.65280 0.66673 1.29515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-7.91615232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34201 0.65799 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 0.00000 2.59938 R12 2.49520 0.00000 -0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 -0.00000 0.00000 2.19092 R16 2.93600 -0.00000 -0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 -0.00000 0.00000 2.91668 R18 2.88447 0.00000 -0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 0.00000 -0.00000 2.06093 R22 2.05711 0.00000 -0.00000 0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 0.00000 2.63081 R26 2.05402 0.00000 -0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 -0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 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-0.00248 0.00000 -0.00000 0.00000 -0.00000 -0.00248 D79 0.00264 -0.00000 -0.00000 0.00000 -0.00000 0.00264 D80 -3.13593 -0.00000 -0.00000 0.00000 -0.00000 -3.13593 D81 0.00098 -0.00000 -0.00000 0.00000 -0.00000 0.00098 D82 -3.14078 -0.00000 0.00000 -0.00000 0.00000 -3.14078 D83 3.13576 0.00000 -0.00000 0.00000 -0.00000 3.13576 D84 -0.00600 0.00000 -0.00000 0.00000 -0.00000 -0.00600 D85 0.00376 0.00000 0.00000 -0.00000 0.00000 0.00376 D86 -3.13807 0.00000 -0.00000 -0.00000 -0.00000 -3.13807 D87 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D88 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D89 -3.05525 -0.00000 -0.00002 -0.00000 -0.00003 -3.05528 D90 0.08620 -0.00000 -0.00003 -0.00000 -0.00003 0.08617 D91 0.08975 -0.00000 -0.00003 -0.00000 -0.00003 0.08972 D92 -3.05199 -0.00000 -0.00003 -0.00000 -0.00003 -3.05202 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 -0.00053 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D95 -0.00295 0.00000 -0.00000 0.00000 -0.00000 -0.00295 D96 3.13802 0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D98 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D99 -0.00167 0.00000 -0.00000 0.00000 -0.00000 -0.00167 D100 3.14055 0.00000 -0.00000 0.00000 0.00000 3.14055 D101 -3.13887 -0.00000 -0.00000 -0.00000 -0.00000 -3.13887 D102 0.00939 -0.00000 -0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 0.00000 -0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 -0.00000 -0.00000 -0.00000 -3.13206 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 -0.00000 0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 -0.00000 0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.640646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573153 2.602389 2 9 0 -3.555967 -0.942278 1.735039 3 9 0 -6.925338 -0.954859 -1.503813 4 8 0 -0.782273 0.312693 -1.216028 5 7 0 -2.180289 1.986192 0.808055 6 7 0 1.562387 -1.045275 0.237838 7 7 0 -1.971448 2.726874 -0.301216 8 7 0 -3.793189 3.458423 0.801946 9 7 0 8.655588 0.780383 -1.744304 10 6 0 -1.502350 -0.185897 -0.116565 11 6 0 -0.864620 -1.548205 0.272387 12 6 0 -1.373807 0.812791 1.053183 13 6 0 -2.968285 -0.396081 -0.486352 14 6 0 -0.773467 -2.475642 -0.936047 15 6 0 0.490713 -1.367160 0.889007 16 6 0 -3.929218 -0.766706 0.446876 17 6 0 -3.407848 -0.222467 -1.795839 18 6 0 2.654877 -0.936537 1.066528 19 6 0 -5.260994 -0.960869 0.140617 20 6 0 -4.735424 -0.407284 -2.156524 21 6 0 -3.275428 2.425732 1.441477 22 6 0 2.395061 -1.185963 2.386774 23 6 0 -5.638976 -0.773570 -1.176852 24 6 0 3.951081 -0.572953 0.484809 25 6 0 -2.963690 3.596885 -0.256555 26 6 0 5.120251 -0.544650 1.252214 27 6 0 4.025852 -0.245134 -0.872706 28 6 0 6.330429 -0.196241 0.684977 29 6 0 5.231522 0.103972 -1.451139 30 6 0 6.392607 0.130796 -0.673653 31 6 0 7.641076 0.489361 -1.264465 32 1 0 -1.520553 -1.988215 1.024415 33 1 0 -0.330059 1.111111 1.134386 34 1 0 -1.696960 0.379129 1.994467 35 1 0 -0.096415 -2.052491 -1.673600 36 1 0 -1.753599 -2.609433 -1.390742 37 1 0 -0.395696 -3.450297 -0.632524 38 1 0 -1.018353 1.250873 -1.305910 39 1 0 -2.679192 0.058520 -2.541329 40 1 0 -5.972366 -1.243665 0.900833 41 1 0 -5.069645 -0.271733 -3.174083 42 1 0 -3.644184 1.973889 2.347058 43 1 0 3.069483 -1.163954 3.225225 44 1 0 -3.084431 4.355394 -1.011550 45 1 0 5.089816 -0.802442 2.301329 46 1 0 3.122201 -0.267693 -1.463152 47 1 0 7.229044 -0.178144 1.284245 48 1 0 5.281168 0.356792 -2.500345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523458 4.239945 6.279073 0.000000 5 N 4.942802 3.365669 6.042351 2.975224 0.000000 6 N 2.557727 5.333833 8.665045 3.074937 4.850007 7 N 5.855483 4.485500 6.288277 2.842409 1.350076 8 N 7.009341 4.504787 5.882511 4.799317 2.183792 9 N 9.330047 12.813879 15.679100 9.464198 11.197533 10 C 3.789005 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122475 6.343442 2.384345 3.809185 12 C 3.545636 2.882190 6.362572 2.397776 1.444774 13 C 4.969484 2.361838 4.123801 2.411107 2.823411 14 C 3.953882 4.150688 6.362441 2.802371 4.992895 15 C 1.743993 4.155949 7.803422 2.978854 4.287864 16 C 5.207839 1.352592 3.580129 3.719357 3.281410 17 C 6.196305 3.606545 3.604776 2.741573 3.628408 18 C 2.534033 6.246721 9.919048 4.310991 5.655792 19 C 6.517453 2.334446 2.339708 4.849885 4.315250 20 C 7.349436 4.101414 2.349807 4.126779 4.587611 21 C 5.786413 3.392399 5.781433 4.212255 1.339309 22 C 1.710950 5.991567 10.102471 5.032058 5.786946 23 C 7.459577 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619400 11.063317 5.107040 6.651873 25 C 6.974147 4.992118 6.161873 4.057719 2.083613 26 C 4.695259 8.698735 12.363663 6.455002 7.739529 27 C 4.961884 8.048001 10.992296 4.852536 6.805877 28 C 6.066075 9.969956 13.456659 7.379930 8.786949 29 C 6.276553 9.405654 12.202997 6.022007 7.973810 30 C 6.749782 10.292104 13.387885 7.197649 8.895644 31 C 8.172932 11.679914 14.639791 8.425341 10.148648 32 H 2.789929 2.396223 6.055697 3.295273 4.034597 33 H 3.242020 3.870875 7.397705 2.523176 2.072585 34 H 3.183074 2.295502 6.430663 3.338914 2.055196 35 H 4.383792 4.981957 6.918657 2.504770 5.178041 36 H 4.821774 3.974725 5.431140 3.084286 5.112391 37 H 3.909454 4.677908 7.044330 3.827534 5.900462 38 H 5.133278 4.527336 6.308478 0.971594 2.521832 39 H 6.389694 4.478577 4.486996 2.327945 3.896562 40 H 6.934936 2.574046 2.602669 5.817251 4.982011 41 H 8.297132 5.180765 2.588447 4.749430 5.413319 42 H 5.647099 2.981003 5.845746 4.862683 2.124070 43 H 2.443399 6.794586 11.059113 6.061456 6.582267 44 H 7.928030 5.985936 6.572190 4.656734 3.121146 45 H 4.425354 8.665438 12.604217 6.935183 7.928479 46 H 4.888334 7.435148 10.071092 3.955102 6.193123 47 H 6.764522 10.821441 14.447252 8.406753 9.666781 48 H 7.096623 9.885395 12.317155 6.198123 8.323088 6 7 8 9 10 6 N 0.000000 7 N 5.196891 0.000000 8 N 7.020236 2.251859 0.000000 9 N 7.587846 10.899781 12.985659 0.000000 10 C 3.202616 2.956076 4.401440 10.332809 0.000000 11 C 2.478809 4.453132 5.824369 10.006184 1.553662 12 C 3.569094 2.419770 3.593870 10.412288 1.543442 13 C 4.633885 3.283414 4.146972 11.750784 1.526396 14 C 2.979961 5.376276 6.881313 10.008100 2.538849 15 C 1.294650 4.923411 6.453344 8.843725 2.525640 16 C 5.502639 4.074016 4.242203 12.867483 2.558221 17 C 5.432872 3.604963 4.521717 12.105159 2.540123 18 C 1.375531 6.057572 7.807895 6.845227 4.386993 19 C 6.824596 4.961429 4.703397 14.151189 3.846314 20 C 6.767750 4.572164 4.958229 13.449896 3.829258 21 C 6.074627 2.197277 1.320427 12.458151 3.520215 22 C 2.308910 6.449960 7.897875 7.754130 4.738845 23 C 7.344032 5.144960 5.023180 14.389974 4.310597 24 C 2.447436 6.825177 8.736492 5.378926 5.500125 25 C 6.502265 1.320401 1.351911 12.047975 4.057653 26 C 3.733360 7.962927 9.781449 4.820109 6.772082 27 C 2.818189 6.717666 8.812388 4.821393 5.579988 28 C 4.863642 8.856542 10.763730 3.501652 7.873690 29 C 4.199519 7.751432 9.888080 3.502529 6.870963 30 C 5.054204 8.765600 10.816696 2.586377 7.920920 31 C 6.446897 9.916397 11.992823 1.159385 9.239907 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005853 2.714001 4.196863 9.441297 2.149738 34 H 3.967117 3.295058 3.911308 11.014294 2.193988 35 H 2.723913 5.314275 7.082700 9.199333 2.808057 36 H 4.011811 5.450752 6.766585 10.952947 2.749578 37 H 3.221141 6.383588 7.831415 10.052883 3.485283 38 H 3.783606 2.023951 4.125051 9.695292 1.926942 39 H 5.189714 3.555154 4.896714 11.385674 2.706321 40 H 7.566467 5.763457 5.183456 15.002352 4.704786 41 H 7.498228 5.181104 5.599304 13.839554 4.699082 42 H 6.377503 3.221550 2.147886 13.017223 3.914278 43 H 3.348119 7.279101 8.621770 7.725363 5.746809 44 H 7.233334 2.096517 2.143750 12.294132 4.891555 45 H 4.093863 8.312085 9.965485 5.620250 7.048616 46 H 2.435368 6.021859 8.175403 5.638784 4.817308 47 H 5.827339 9.777621 11.616663 3.482228 8.843052 48 H 4.826258 7.940648 10.142445 3.483926 7.210619 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056800 0.000000 15 C 1.499975 2.873251 3.846982 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.845999 4.482390 17 C 3.535980 3.650481 1.392163 3.571555 4.870062 18 C 3.659461 4.392108 5.858624 4.258250 2.213720 19 C 4.437390 4.369081 2.443070 4.857123 5.814403 20 C 4.710036 4.805338 2.431539 4.633009 6.124470 21 C 4.792801 2.523592 3.431252 5.994656 5.373553 22 C 3.902226 4.469658 6.135490 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160253 6.495630 24 C 4.918050 5.531525 6.989425 5.287761 3.573275 25 C 5.581919 3.463282 3.999575 6.491099 6.155238 26 C 6.147020 6.637397 8.274605 6.576711 4.716043 27 C 5.189021 5.829628 7.006425 5.292696 4.106067 28 C 7.332582 7.778751 9.374328 7.634705 5.959443 29 C 6.546997 7.099606 8.271499 6.555884 5.487785 30 C 7.508753 7.985252 9.377578 7.629874 6.286345 31 C 8.880341 9.313657 10.674643 8.927689 7.694921 32 H 1.090598 2.804995 2.629303 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165105 2.622156 34 H 2.715321 1.085590 2.893385 4.194099 3.009565 35 H 2.152047 4.156551 3.521490 1.086941 2.716864 36 H 2.163905 4.222396 2.681848 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425610 2.680741 3.752824 3.734841 39 H 3.713655 3.897880 2.124422 3.553969 4.883448 40 H 5.155265 5.039739 3.415726 5.649818 6.464269 41 H 5.584780 5.718845 3.413953 5.321951 6.973251 42 H 4.943216 2.859524 3.755238 6.230419 5.512340 43 H 4.933971 5.326172 7.128820 5.814204 3.485579 44 H 6.436501 4.442904 4.781824 7.211748 7.010093 45 H 6.334673 6.778294 8.536351 6.903498 4.844101 46 H 4.532829 5.264358 6.169654 4.508781 3.696784 47 H 8.270932 8.662816 10.352199 8.616750 6.853837 48 H 7.006266 7.558054 8.525049 6.865007 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742380 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407100 4.184580 6.827442 4.135671 4.806577 22 C 6.628385 7.217779 1.368491 7.981920 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882773 7.712201 1.466539 9.226661 9.080720 25 C 4.524156 4.141753 7.339670 5.119421 4.773080 26 C 9.087946 9.062169 2.503222 10.448881 10.429415 27 C 8.080623 7.490833 2.473507 9.369343 8.856322 28 C 10.278253 10.049337 3.768726 11.629362 11.426801 29 C 9.395728 8.652404 3.749720 10.665854 10.004947 30 C 10.421188 9.870816 4.258879 11.732910 11.239284 31 C 11.763422 11.084574 5.685850 13.059128 12.440961 32 H 2.761758 3.825387 4.306044 3.978371 4.790941 33 H 4.117379 4.453924 3.620402 5.440109 5.704634 34 H 2.948042 4.201842 4.640101 4.234936 5.203983 35 H 4.565090 3.785436 4.040206 5.581747 4.945739 36 H 3.392020 2.932278 5.317088 4.167090 3.785124 37 H 4.566459 4.565660 4.302530 5.519612 5.515047 38 H 3.951712 2.849641 4.889360 4.998425 4.158083 39 H 3.342594 1.079652 6.516062 3.859753 2.143161 40 H 2.146629 3.858968 8.634298 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347058 4.695044 7.056097 4.011890 5.209898 43 H 7.540481 8.249443 2.209884 8.885544 9.510644 44 H 5.392271 4.655805 8.078527 5.858974 5.169125 45 H 9.207783 9.451638 2.733431 10.575114 10.796479 46 H 7.322550 6.538675 2.658012 8.563324 7.889393 47 H 11.205107 11.073950 4.641720 12.566686 12.451502 48 H 9.735480 8.736754 4.614400 10.947515 10.051574 21 22 23 24 25 21 C 0.000000 22 C 6.789137 0.000000 23 C 4.762094 8.798593 0.000000 24 C 7.882244 2.532677 9.735017 0.000000 25 C 2.086167 7.653694 5.206244 8.108713 0.000000 26 C 8.907660 3.020789 11.032394 1.398810 9.207540 27 C 8.111576 3.764153 9.684041 1.398536 7.999653 28 C 9.985966 4.400316 12.127092 2.417286 10.082407 29 C 9.280409 4.943584 10.909309 2.417778 8.988268 30 C 10.159301 5.203887 12.076012 2.792551 9.986392 31 C 11.412349 6.607491 13.340257 4.219542 11.096560 32 H 4.768276 4.222755 4.825178 5.677405 5.909050 33 H 3.240021 3.777738 6.089207 4.646094 3.879407 34 H 2.643093 4.398643 5.188975 5.923335 4.126216 35 H 6.313819 4.841999 5.709850 4.819750 6.491897 36 H 5.974137 5.788546 4.302592 6.341003 6.424101 37 H 6.864550 4.693793 5.912118 5.331230 7.509908 38 H 3.744705 5.587977 5.046304 5.588228 3.223236 39 H 4.671395 7.182129 3.363702 7.315517 4.221511 40 H 4.585874 8.498540 2.156134 9.954784 5.815720 41 H 5.639053 9.353116 2.136565 9.739185 5.283296 42 H 1.077135 6.816064 4.893431 8.224502 3.142609 43 H 7.505032 1.076257 9.765651 2.938771 8.437272 44 H 3.126886 8.501769 5.732304 8.719296 1.077002 45 H 9.007651 2.723251 11.278544 2.156183 9.526584 46 H 7.524697 4.024163 8.780438 2.138874 7.309507 47 H 10.823531 5.059512 13.114781 3.397059 10.978011 48 H 9.645404 5.881636 11.057979 3.397750 9.138406 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060044 7.489735 8.366106 33 H 5.697482 4.984153 6.802443 6.215340 7.030239 34 H 6.919442 6.431249 8.153821 7.742853 8.521832 35 H 6.168272 4.571766 7.093156 5.752106 6.919106 36 H 7.648422 6.265806 8.688130 7.493873 8.624601 37 H 6.513117 5.466337 7.587189 6.705858 7.675087 38 H 6.888422 5.279176 7.749991 6.355895 7.521745 39 H 8.694026 6.916221 9.573255 7.985610 9.262341 40 H 11.120172 10.203277 12.349188 11.527141 12.540362 41 H 11.113081 9.382169 12.035768 10.451015 11.738713 42 H 9.184609 8.609320 10.342383 9.833669 10.642314 43 H 2.912380 4.307193 4.245361 5.305697 5.284011 44 H 9.820991 8.469962 10.594110 9.350021 10.381505 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347458 3.321926 0.000000 34 H 9.890991 2.564457 1.773120 0.000000 35 H 8.154580 3.051489 4.236479 4.682866 0.000000 36 H 9.893351 2.504636 4.716480 4.516010 1.771004 37 H 8.972734 2.479603 4.892108 4.822745 1.768408 38 H 8.692947 4.021730 2.539356 3.480364 3.449258 39 H 10.407878 4.271545 4.487455 4.651990 3.446746 40 H 13.893081 4.515337 6.118426 4.701977 6.465965 41 H 12.875882 5.759318 6.552773 6.205846 5.491409 42 H 11.941693 4.685879 3.632958 2.541507 6.705527 43 H 6.617419 5.156685 4.593954 5.158959 5.900076 44 H 11.403801 6.843409 4.766233 5.174157 7.101236 45 H 4.570839 6.836194 5.865023 6.895695 6.652794 46 H 4.586158 5.541060 4.535019 5.966391 3.686364 47 H 2.666694 8.938642 7.669725 8.971540 8.119382 48 H 2.667234 8.011642 6.728011 8.300488 5.950340 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930617 4.789796 0.000000 39 H 3.049352 4.601052 2.388797 0.000000 40 H 4.991455 6.190287 5.969479 4.938538 0.000000 41 H 4.431851 6.197466 4.713955 2.494737 4.285381 42 H 6.209050 6.989447 4.556525 5.338181 4.226659 43 H 6.830716 5.667191 6.563001 8.233763 9.336176 44 H 7.100966 8.264488 3.740772 4.579036 6.583832 45 H 7.983041 6.760878 7.384985 9.195112 11.159209 46 H 5.409475 4.816068 4.413043 5.909741 9.447332 47 H 9.682696 8.515730 8.761881 10.623755 13.249889 48 H 7.714769 7.085864 6.473795 7.966051 11.864716 41 42 43 44 45 41 H 0.000000 42 H 6.128438 0.000000 43 H 10.391949 7.462611 0.000000 44 H 5.479775 4.155134 9.288925 0.000000 45 H 11.553200 9.164762 2.250782 10.217473 0.000000 46 H 8.368610 8.082472 4.773567 7.752364 4.281213 47 H 13.082171 11.134986 4.694802 11.497452 2.449592 48 H 10.391742 10.284660 6.323478 9.390877 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897531 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1207162783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0808936979 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 21. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1610 986. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 21. Iteration 1 A^-1*A deviation from orthogonality is 3.75D-15 for 807 237. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000654 -0.000003379 -0.000002132 2 9 0.000000393 -0.000003613 -0.000000919 3 9 0.000000256 -0.000000244 -0.000000762 4 8 -0.000000196 0.000001430 0.000000624 5 7 -0.000000489 -0.000001860 0.000002766 6 7 0.000000358 0.000000230 -0.000001440 7 7 -0.000001061 -0.000000158 0.000004072 8 7 -0.000001191 -0.000002259 0.000005106 9 7 -0.000000341 0.000005360 0.000000709 10 6 0.000000091 -0.000000301 -0.000000069 11 6 0.000000528 -0.000000672 -0.000001937 12 6 -0.000000252 -0.000001924 0.000001378 13 6 0.000000125 -0.000000308 -0.000000271 14 6 0.000000752 0.000001017 -0.000003265 15 6 0.000000395 -0.000001094 -0.000001721 16 6 0.000000182 -0.000001981 -0.000000640 17 6 -0.000000136 0.000001334 -0.000000062 18 6 0.000000370 -0.000000627 -0.000001271 19 6 0.000000283 -0.000001965 -0.000000897 20 6 -0.000000022 0.000001378 -0.000000112 21 6 -0.000000873 -0.000003111 0.000003852 22 6 0.000000516 -0.000002478 -0.000001663 23 6 0.000000143 -0.000000251 -0.000000729 24 6 0.000000219 0.000000654 -0.000000836 25 6 -0.000001149 -0.000000810 0.000005272 26 6 0.000000222 -0.000000028 -0.000000918 27 6 0.000000002 0.000002577 -0.000000428 28 6 0.000000059 0.000001157 -0.000000459 29 6 -0.000000170 0.000003795 -0.000000043 30 6 -0.000000077 0.000003096 -0.000000024 31 6 -0.000000381 0.000004291 0.000000431 32 1 0.000000681 -0.000001937 -0.000002528 33 1 -0.000000356 -0.000001687 0.000001713 34 1 -0.000000057 -0.000003366 0.000000786 35 1 0.000000569 0.000002288 -0.000002713 36 1 0.000000768 0.000001340 -0.000003380 37 1 0.000001090 0.000000745 -0.000004621 38 1 -0.000000550 0.000001437 0.000001949 39 1 -0.000000199 0.000002616 0.000000388 40 1 0.000000424 -0.000003266 -0.000001237 41 1 -0.000000107 0.000002686 0.000000068 42 1 -0.000000587 -0.000004527 0.000003151 43 1 0.000000538 -0.000003442 -0.000001661 44 1 -0.000001564 0.000000351 0.000006371 45 1 0.000000373 -0.000001494 -0.000001288 46 1 -0.000000024 0.000003097 -0.000000417 47 1 0.000000092 0.000000636 -0.000000524 48 1 -0.000000301 0.000005266 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006371 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000035 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= 3.50D-11 DEPred=-2.64D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00135 0.00246 0.00293 0.00324 0.00638 Eigenvalues --- 0.00746 0.00989 0.01347 0.01452 0.01599 Eigenvalues --- 0.01807 0.01890 0.01943 0.02114 0.02122 Eigenvalues --- 0.02180 0.02185 0.02197 0.02227 0.02237 Eigenvalues --- 0.02241 0.02245 0.02256 0.02287 0.02289 Eigenvalues --- 0.02315 0.02319 0.02325 0.02336 0.02466 Eigenvalues --- 0.02520 0.02551 0.03180 0.03290 0.03969 Eigenvalues --- 0.04691 0.04919 0.05189 0.05608 0.05660 Eigenvalues --- 0.05729 0.05755 0.05995 0.06436 0.06605 Eigenvalues --- 0.07798 0.08264 0.08718 0.09365 0.12368 Eigenvalues --- 0.14486 0.15368 0.15624 0.15960 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16026 Eigenvalues --- 0.16037 0.16052 0.16139 0.16694 0.17354 Eigenvalues --- 0.18546 0.19407 0.20828 0.21948 0.22238 Eigenvalues --- 0.22640 0.23024 0.23274 0.24020 0.24149 Eigenvalues --- 0.24384 0.24743 0.24914 0.25048 0.25096 Eigenvalues --- 0.25263 0.25909 0.26022 0.27264 0.27628 Eigenvalues --- 0.29036 0.29395 0.29800 0.31477 0.32057 Eigenvalues --- 0.32926 0.33358 0.34143 0.34911 0.34954 Eigenvalues --- 0.35045 0.35059 0.35396 0.35471 0.35923 Eigenvalues --- 0.35938 0.35984 0.35996 0.36049 0.36094 Eigenvalues --- 0.36145 0.36245 0.36493 0.36549 0.36612 Eigenvalues --- 0.37661 0.41789 0.42541 0.42985 0.43459 Eigenvalues --- 0.43747 0.45239 0.45775 0.46330 0.46644 Eigenvalues --- 0.47207 0.47387 0.47988 0.48182 0.48490 Eigenvalues --- 0.48803 0.49555 0.49920 0.51664 0.52582 Eigenvalues --- 0.53758 0.53872 0.56431 0.57622 0.62057 Eigenvalues --- 0.65143 0.66811 1.29402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.10767965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64276 0.35724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 -0.00000 0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 -0.00000 0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 -0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 -0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 -0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 -0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 -0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 -0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 -0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 -0.00000 0.00000 -0.00000 2.77136 R34 2.61417 0.00000 -0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 -0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 -0.00000 0.00000 -0.00000 2.64337 R41 2.64285 0.00000 -0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 -0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 -0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 -0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 -0.00000 0.00000 1.87188 A10 1.89717 -0.00000 -0.00000 0.00000 0.00000 1.89717 A11 1.92979 0.00000 -0.00000 0.00000 0.00000 1.92979 A12 1.92138 0.00000 -0.00000 0.00000 -0.00000 1.92138 A13 1.91147 -0.00000 -0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 0.00000 1.93124 A15 1.93817 -0.00000 -0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 0.00000 -0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 -0.00000 0.00000 0.00000 1.91428 A20 1.88460 -0.00000 -0.00000 0.00000 0.00000 1.88460 A21 1.92884 -0.00000 -0.00000 0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88990 0.00000 -0.00000 0.00000 0.00000 1.88990 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 0.00000 0.00000 -0.00000 0.00000 2.13893 A28 2.11056 0.00000 -0.00000 0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 -0.00000 0.00000 0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 -0.00000 0.00000 0.00000 1.90204 A34 1.89824 0.00000 0.00000 -0.00000 0.00000 1.89824 A35 1.89533 0.00000 -0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 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0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 -0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 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=-5.517003D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573157 2.602391 2 9 0 -3.555968 -0.942274 1.735040 3 9 0 -6.925339 -0.954859 -1.503811 4 8 0 -0.782272 0.312689 -1.216030 5 7 0 -2.180286 1.986193 0.808051 6 7 0 1.562386 -1.045276 0.237840 7 7 0 -1.971445 2.726872 -0.301222 8 7 0 -3.793183 3.458426 0.801939 9 7 0 8.655584 0.780394 -1.744303 10 6 0 -1.502349 -0.185899 -0.116566 11 6 0 -0.864620 -1.548207 0.272389 12 6 0 -1.373805 0.812791 1.053181 13 6 0 -2.968284 -0.396082 -0.486351 14 6 0 -0.773468 -2.475646 -0.936043 15 6 0 0.490712 -1.367162 0.889009 16 6 0 -3.929218 -0.766704 0.446877 17 6 0 -3.407848 -0.222471 -1.795839 18 6 0 2.654876 -0.936539 1.066529 19 6 0 -5.260994 -0.960867 0.140619 20 6 0 -4.735424 -0.407288 -2.156523 21 6 0 -3.275424 2.425736 1.441473 22 6 0 2.395061 -1.185967 2.386775 23 6 0 -5.638976 -0.773570 -1.176851 24 6 0 3.951080 -0.572953 0.484810 25 6 0 -2.963685 3.596884 -0.256563 26 6 0 5.120252 -0.544663 1.252212 27 6 0 4.025847 -0.245119 -0.872702 28 6 0 6.330430 -0.196252 0.684974 29 6 0 5.231516 0.103991 -1.451134 30 6 0 6.392604 0.130801 -0.673652 31 6 0 7.641072 0.489369 -1.264464 32 1 0 -1.520554 -1.988215 1.024418 33 1 0 -0.330057 1.111110 1.134384 34 1 0 -1.696959 0.379131 1.994465 35 1 0 -0.096415 -2.052498 -1.673596 36 1 0 -1.753600 -2.609437 -1.390738 37 1 0 -0.395699 -3.450301 -0.632518 38 1 0 -1.018352 1.250868 -1.305914 39 1 0 -2.679191 0.058514 -2.541330 40 1 0 -5.972366 -1.243660 0.900835 41 1 0 -5.069645 -0.271738 -3.174083 42 1 0 -3.644179 1.973896 2.347056 43 1 0 3.069484 -1.163957 3.225226 44 1 0 -3.084426 4.355392 -1.011559 45 1 0 5.089821 -0.802469 2.301323 46 1 0 3.122194 -0.267667 -1.463145 47 1 0 7.229047 -0.178165 1.284240 48 1 0 5.281160 0.356823 -2.500338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523460 4.239945 6.279073 0.000000 5 N 4.942806 3.365669 6.042352 2.975224 0.000000 6 N 2.557727 5.333832 8.665045 3.074935 4.850004 7 N 5.855487 4.485500 6.288277 2.842408 1.350076 8 N 7.009345 4.504788 5.882514 4.799318 2.183792 9 N 9.330047 12.813875 15.679097 9.464193 11.197523 10 C 3.789007 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122475 6.343442 2.384345 3.809185 12 C 3.545640 2.882190 6.362572 2.397776 1.444774 13 C 4.969486 2.361838 4.123801 2.411107 2.823411 14 C 3.953881 4.150689 6.362442 2.802371 4.992895 15 C 1.743993 4.155949 7.803422 2.978854 4.287863 16 C 5.207840 1.352592 3.580129 3.719357 3.281410 17 C 6.196306 3.606545 3.604776 2.741573 3.628408 18 C 2.534032 6.246721 9.919048 4.310990 5.655790 19 C 6.517454 2.334446 2.339708 4.849885 4.315250 20 C 7.349437 4.101414 2.349807 4.126779 4.587612 21 C 5.786417 3.392401 5.781436 4.212255 1.339309 22 C 1.710950 5.991568 10.102471 5.032059 5.786948 23 C 7.459578 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619399 11.063316 5.107038 6.651869 25 C 6.974151 4.992118 6.161874 4.057719 2.083613 26 C 4.695259 8.698736 12.363664 6.455003 7.739533 27 C 4.961884 8.047997 10.992292 4.852528 6.805862 28 C 6.066074 9.969957 13.456658 7.379930 8.786950 29 C 6.276553 9.405650 12.202993 6.021999 7.973795 30 C 6.749781 10.292102 13.387883 7.197645 8.895637 31 C 8.172932 11.679911 14.639788 8.425336 10.148639 32 H 2.789929 2.396223 6.055697 3.295273 4.034598 33 H 3.242024 3.870875 7.397705 2.523176 2.072585 34 H 3.183078 2.295501 6.430662 3.338914 2.055196 35 H 4.383790 4.981958 6.918659 2.504770 5.178041 36 H 4.821773 3.974726 5.431141 3.084286 5.112391 37 H 3.909452 4.677908 7.044329 3.827534 5.900462 38 H 5.133282 4.527336 6.308477 0.971594 2.521832 39 H 6.389696 4.478577 4.486996 2.327945 3.896562 40 H 6.934937 2.574046 2.602669 5.817251 4.982011 41 H 8.297133 5.180765 2.588447 4.749431 5.413320 42 H 5.647103 2.981005 5.845750 4.862684 2.124070 43 H 2.443399 6.794586 11.059113 6.061457 6.582269 44 H 7.928034 5.985936 6.572190 4.656734 3.121146 45 H 4.425354 8.665441 12.604218 6.935187 7.928489 46 H 4.888334 7.435141 10.071087 3.955089 6.193101 47 H 6.764522 10.821443 14.447253 8.406754 9.666786 48 H 7.096623 9.885388 12.317150 6.198113 8.323067 6 7 8 9 10 6 N 0.000000 7 N 5.196888 0.000000 8 N 7.020233 2.251859 0.000000 9 N 7.587846 10.899770 12.985646 0.000000 10 C 3.202614 2.956075 4.401441 10.332805 0.000000 11 C 2.478809 4.453132 5.824369 10.006184 1.553662 12 C 3.569091 2.419770 3.593870 10.412281 1.543442 13 C 4.633884 3.283414 4.146973 11.750781 1.526396 14 C 2.979962 5.376275 6.881314 10.008102 2.538849 15 C 1.294650 4.923411 6.453343 8.843724 2.525640 16 C 5.502638 4.074016 4.242205 12.867479 2.558221 17 C 5.432871 3.604963 4.521719 12.105155 2.540123 18 C 1.375531 6.057571 7.807893 6.845226 4.386992 19 C 6.824595 4.961428 4.703399 14.151185 3.846314 20 C 6.767749 4.572164 4.958232 13.449892 3.829258 21 C 6.074624 2.197277 1.320427 12.458140 3.520215 22 C 2.308910 6.449961 7.897877 7.754129 4.738845 23 C 7.344031 5.144960 5.023182 14.389970 4.310597 24 C 2.447436 6.825173 8.736487 5.378926 5.500123 25 C 6.502262 1.320401 1.351911 12.047962 4.057653 26 C 3.733360 7.962930 9.781452 4.820108 6.772083 27 C 2.818189 6.717650 8.812372 4.821393 5.579982 28 C 4.863641 8.856543 10.763730 3.501652 7.873690 29 C 4.199519 7.751415 9.888062 3.502529 6.870957 30 C 5.054203 8.765591 10.816687 2.586376 7.920917 31 C 6.446896 9.916387 11.992811 1.159385 9.239903 32 H 3.318488 4.918604 5.905950 10.903430 2.133194 33 H 3.005849 2.714001 4.196863 9.441290 2.149738 34 H 3.967115 3.295058 3.911308 11.014288 2.193988 35 H 2.723913 5.314275 7.082701 9.199334 2.808057 36 H 4.011812 5.450751 6.766586 10.952948 2.749578 37 H 3.221144 6.383588 7.831416 10.052888 3.485283 38 H 3.783605 2.023951 4.125051 9.695286 1.926941 39 H 5.189713 3.555154 4.896716 11.385670 2.706321 40 H 7.566467 5.763457 5.183458 15.002349 4.704786 41 H 7.498227 5.181104 5.599306 13.839550 4.699082 42 H 6.377500 3.221550 2.147887 13.017213 3.914279 43 H 3.348119 7.279103 8.621772 7.725362 5.746810 44 H 7.233331 2.096517 2.143750 12.294118 4.891554 45 H 4.093862 8.312096 9.965497 5.620250 7.048620 46 H 2.435369 6.021833 8.175379 5.638784 4.817298 47 H 5.827339 9.777626 11.616668 3.482228 8.843053 48 H 4.826259 7.940624 10.142420 3.483926 7.210611 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889889 3.056800 0.000000 15 C 1.499975 2.873251 3.846982 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.845999 4.482389 17 C 3.535980 3.650481 1.392163 3.571556 4.870062 18 C 3.659461 4.392107 5.858623 4.258250 2.213720 19 C 4.437390 4.369081 2.443070 4.857123 5.814403 20 C 4.710035 4.805338 2.431540 4.633010 6.124470 21 C 4.792802 2.523592 3.431253 5.994657 5.373553 22 C 3.902226 4.469659 6.135491 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160254 6.495630 24 C 4.918050 5.531522 6.989424 5.287761 3.573275 25 C 5.581919 3.463282 3.999576 6.491099 6.155238 26 C 6.147020 6.637400 8.274606 6.576708 4.716043 27 C 5.189021 5.829617 7.006421 5.292701 4.106067 28 C 7.332582 7.778751 9.374327 7.634703 5.959443 29 C 6.546997 7.099595 8.271493 6.555889 5.487785 30 C 7.508752 7.985247 9.377575 7.629875 6.286344 31 C 8.880340 9.313651 10.674640 8.927691 7.694921 32 H 1.090598 2.804995 2.629303 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165105 2.622156 34 H 2.715321 1.085590 2.893385 4.194099 3.009565 35 H 2.152047 4.156551 3.521491 1.086941 2.716864 36 H 2.163905 4.222396 2.681848 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727680 38 H 3.217063 2.425611 2.680740 3.752823 3.734842 39 H 3.713655 3.897880 2.124422 3.553969 4.883448 40 H 5.155265 5.039739 3.415726 5.649819 6.464269 41 H 5.584780 5.718845 3.413953 5.321951 6.973251 42 H 4.943217 2.859524 3.755240 6.230421 5.512340 43 H 4.933971 5.326174 7.128820 5.814204 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334672 6.778302 8.536354 6.903493 4.844100 46 H 4.532830 5.264341 6.169647 4.508790 3.696784 47 H 8.270932 8.662820 10.352200 8.616746 6.853837 48 H 7.006266 7.558039 8.525042 6.865014 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742379 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407102 4.184582 6.827440 4.135673 4.806579 22 C 6.628386 7.217780 1.368491 7.981921 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882771 7.712200 1.466539 9.226660 9.080719 25 C 4.524156 4.141754 7.339668 5.119421 4.773081 26 C 9.087947 9.062170 2.503222 10.448882 10.429416 27 C 8.080619 7.490829 2.473507 9.369340 8.856318 28 C 10.278253 10.049337 3.768726 11.629362 11.426800 29 C 9.395723 8.652399 3.749720 10.665850 10.004943 30 C 10.421186 9.870814 4.258879 11.732907 11.239282 31 C 11.763419 11.084571 5.685850 13.059125 12.440958 32 H 2.761758 3.825387 4.306044 3.978371 4.790940 33 H 4.117379 4.453924 3.620400 5.440110 5.704635 34 H 2.948042 4.201842 4.640100 4.234936 5.203982 35 H 4.565091 3.785437 4.040205 5.581748 4.945740 36 H 3.392021 2.932277 5.317087 4.167091 3.785124 37 H 4.566459 4.565660 4.302531 5.519612 5.515047 38 H 3.951711 2.849640 4.889360 4.998424 4.158082 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634298 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347061 4.695046 7.056095 4.011893 5.209902 43 H 7.540482 8.249444 2.209884 8.885545 9.510645 44 H 5.392271 4.655805 8.078525 5.858974 5.169125 45 H 9.207785 9.451641 2.733431 10.575117 10.796481 46 H 7.322543 6.538668 2.658011 8.563318 7.889387 47 H 11.205108 11.073951 4.641720 12.566687 12.451503 48 H 9.735474 8.736747 4.614400 10.947509 10.051568 21 22 23 24 25 21 C 0.000000 22 C 6.789138 0.000000 23 C 4.762096 8.798594 0.000000 24 C 7.882239 2.532677 9.735016 0.000000 25 C 2.086167 7.653696 5.206245 8.108709 0.000000 26 C 8.907663 3.020790 11.032395 1.398810 9.207544 27 C 8.111561 3.764153 9.684037 1.398536 7.999636 28 C 9.985966 4.400317 12.127092 2.417286 10.082408 29 C 9.280393 4.943583 10.909305 2.417778 8.988249 30 C 10.159293 5.203887 12.076010 2.792551 9.986383 31 C 11.412339 6.607490 13.340254 4.219541 11.096549 32 H 4.768277 4.222755 4.825178 5.677405 5.909050 33 H 3.240020 3.777739 6.089207 4.646090 3.879408 34 H 2.643093 4.398644 5.188975 5.923333 4.126216 35 H 6.313821 4.841998 5.709851 4.819750 6.491898 36 H 5.974138 5.788546 4.302592 6.341004 6.424101 37 H 6.864551 4.693792 5.912118 5.331233 7.509907 38 H 3.744706 5.587979 5.046303 5.588226 3.223236 39 H 4.671397 7.182130 3.363702 7.315516 4.221511 40 H 4.585876 8.498540 2.156133 9.954784 5.815720 41 H 5.639056 9.353116 2.136565 9.739184 5.283297 42 H 1.077135 6.816064 4.893435 8.224498 3.142609 43 H 7.505033 1.076257 9.765652 2.938771 8.437274 44 H 3.126886 8.501771 5.732303 8.719292 1.077002 45 H 9.007661 2.723252 11.278546 2.156183 9.526596 46 H 7.524675 4.024162 8.780433 2.138874 7.309481 47 H 10.823536 5.059513 13.114781 3.397059 10.978017 48 H 9.645382 5.881635 11.057973 3.397750 9.138380 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447309 1.426991 32 H 6.799709 6.115555 8.060043 7.489735 8.366106 33 H 5.697485 4.984139 6.802444 6.215327 7.030232 34 H 6.919445 6.431240 8.153822 7.742844 8.521828 35 H 6.168268 4.571771 7.093154 5.752111 6.919107 36 H 7.648420 6.265810 8.688129 7.493876 8.624602 37 H 6.513114 5.466347 7.587188 6.705868 7.675092 38 H 6.888425 5.279166 7.749992 6.355884 7.521740 39 H 8.694027 6.916216 9.573255 7.985605 9.262338 40 H 11.120173 10.203273 12.349188 11.527137 12.540360 41 H 11.113081 9.382166 12.035768 10.451011 11.738711 42 H 9.184611 8.609307 10.342382 9.833654 10.642306 43 H 2.912380 4.307192 4.245362 5.305696 5.284011 44 H 9.820995 8.469944 10.594111 9.350001 10.381495 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141808 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347451 3.321926 0.000000 34 H 9.890986 2.564457 1.773120 0.000000 35 H 8.154580 3.051489 4.236479 4.682867 0.000000 36 H 9.893352 2.504637 4.716480 4.516010 1.771004 37 H 8.972739 2.479603 4.892107 4.822745 1.768409 38 H 8.692941 4.021730 2.539357 3.480365 3.449259 39 H 10.407875 4.271545 4.487456 4.651990 3.446747 40 H 13.893078 4.515337 6.118426 4.701977 6.465966 41 H 12.875879 5.759318 6.552774 6.205846 5.491410 42 H 11.941683 4.685881 3.632957 2.541507 6.705529 43 H 6.617418 5.156685 4.593956 5.158961 5.900074 44 H 11.403789 6.843409 4.766234 5.174157 7.101236 45 H 4.570838 6.836193 5.865032 6.895703 6.652788 46 H 4.586157 5.541061 4.534999 5.966377 3.686374 47 H 2.666694 8.938641 7.669729 8.971544 8.119378 48 H 2.667234 8.011643 6.727994 8.300476 5.950347 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930616 4.789797 0.000000 39 H 3.049351 4.601052 2.388796 0.000000 40 H 4.991457 6.190287 5.969478 4.938538 0.000000 41 H 4.431851 6.197466 4.713954 2.494737 4.285381 42 H 6.209052 6.989449 4.556525 5.338183 4.226663 43 H 6.830715 5.667190 6.563003 8.233764 9.336177 44 H 7.100965 8.264488 3.740771 4.579036 6.583832 45 H 7.983036 6.760870 7.384993 9.195114 11.159211 46 H 5.409482 4.816084 4.413025 5.909733 9.447327 47 H 9.682693 8.515725 8.761885 10.623756 13.249890 48 H 7.714775 7.085878 6.473779 7.966044 11.864711 41 42 43 44 45 41 H 0.000000 42 H 6.128441 0.000000 43 H 10.391950 7.462612 0.000000 44 H 5.479775 4.155134 9.288927 0.000000 45 H 11.553202 9.164772 2.250784 10.217486 0.000000 46 H 8.368605 8.082452 4.773566 7.752337 4.281213 47 H 13.082172 11.134990 4.694803 11.497459 2.449592 48 H 10.391736 10.284640 6.323477 9.390848 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897529 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1208165546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0809939754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000627 -0.000003354 -0.000002087 2 9 0.000000379 -0.000003613 -0.000000943 3 9 0.000000220 -0.000000252 -0.000000788 4 8 -0.000000234 0.000001429 0.000000615 5 7 -0.000000599 -0.000001817 0.000002976 6 7 0.000000368 0.000000167 -0.000001379 7 7 -0.000001021 -0.000000291 0.000003976 8 7 -0.000001194 -0.000002413 0.000005107 9 7 -0.000000443 0.000005318 0.000000757 10 6 0.000000036 -0.000000357 -0.000000040 11 6 0.000000509 -0.000000678 -0.000001963 12 6 -0.000000248 -0.000001925 0.000001358 13 6 0.000000094 -0.000000315 -0.000000260 14 6 0.000000744 0.000001028 -0.000003246 15 6 0.000000481 -0.000001071 -0.000001778 16 6 0.000000243 -0.000001944 -0.000000691 17 6 -0.000000075 0.000001339 0.000000011 18 6 0.000000344 -0.000000546 -0.000001311 19 6 0.000000284 -0.000001977 -0.000000904 20 6 -0.000000016 0.000001392 -0.000000140 21 6 -0.000000805 -0.000003091 0.000003720 22 6 0.000000521 -0.000002525 -0.000001666 23 6 0.000000156 -0.000000264 -0.000000639 24 6 0.000000191 0.000000656 -0.000000865 25 6 -0.000001183 -0.000000639 0.000005390 26 6 0.000000160 -0.000000017 -0.000000922 27 6 -0.000000041 0.000002541 -0.000000377 28 6 0.000000034 0.000001149 -0.000000351 29 6 -0.000000271 0.000003759 -0.000000076 30 6 -0.000000171 0.000003064 -0.000000004 31 6 -0.000000009 0.000004409 0.000000261 32 1 0.000000691 -0.000001941 -0.000002532 33 1 -0.000000346 -0.000001688 0.000001694 34 1 -0.000000050 -0.000003350 0.000000770 35 1 0.000000565 0.000002294 -0.000002702 36 1 0.000000762 0.000001335 -0.000003384 37 1 0.000001094 0.000000742 -0.000004626 38 1 -0.000000523 0.000001474 0.000001933 39 1 -0.000000194 0.000002620 0.000000377 40 1 0.000000437 -0.000003269 -0.000001245 41 1 -0.000000121 0.000002693 0.000000058 42 1 -0.000000578 -0.000004499 0.000003099 43 1 0.000000537 -0.000003446 -0.000001657 44 1 -0.000001562 0.000000356 0.000006363 45 1 0.000000370 -0.000001468 -0.000001272 46 1 -0.000000016 0.000003072 -0.000000409 47 1 0.000000129 0.000000669 -0.000000515 48 1 -0.000000275 0.000005246 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006363 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000026 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 75 DE= 7.91D-11 DEPred=-5.52D-12 R=-1.43D+01 Trust test=-1.43D+01 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00120 0.00199 0.00304 0.00354 0.00644 Eigenvalues --- 0.00743 0.00989 0.01379 0.01450 0.01595 Eigenvalues --- 0.01806 0.01890 0.01940 0.02114 0.02122 Eigenvalues --- 0.02180 0.02186 0.02200 0.02227 0.02237 Eigenvalues --- 0.02241 0.02245 0.02256 0.02287 0.02290 Eigenvalues --- 0.02316 0.02319 0.02325 0.02336 0.02469 Eigenvalues --- 0.02521 0.02552 0.03187 0.03287 0.04014 Eigenvalues --- 0.04694 0.04914 0.05207 0.05603 0.05664 Eigenvalues --- 0.05724 0.05762 0.05996 0.06457 0.06610 Eigenvalues --- 0.07788 0.08228 0.08671 0.09385 0.12410 Eigenvalues --- 0.14671 0.15382 0.15629 0.15941 0.15990 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16020 Eigenvalues --- 0.16029 0.16057 0.16134 0.16652 0.17359 Eigenvalues --- 0.18514 0.19564 0.21051 0.21973 0.22202 Eigenvalues --- 0.22832 0.23070 0.23269 0.24011 0.24078 Eigenvalues --- 0.24421 0.24751 0.24854 0.25013 0.25116 Eigenvalues --- 0.25267 0.25895 0.26106 0.27312 0.27849 Eigenvalues --- 0.29087 0.29414 0.29804 0.31484 0.32207 Eigenvalues --- 0.32945 0.33437 0.34166 0.34854 0.34956 Eigenvalues --- 0.35020 0.35063 0.35372 0.35480 0.35930 Eigenvalues --- 0.35938 0.35981 0.36000 0.36048 0.36126 Eigenvalues --- 0.36147 0.36244 0.36480 0.36558 0.36606 Eigenvalues --- 0.37651 0.41772 0.42517 0.42989 0.43461 Eigenvalues --- 0.43720 0.45281 0.46032 0.46404 0.46718 Eigenvalues --- 0.47229 0.47400 0.48031 0.48182 0.48488 Eigenvalues --- 0.48769 0.49523 0.49990 0.51711 0.52713 Eigenvalues --- 0.53754 0.53976 0.56541 0.57649 0.62279 Eigenvalues --- 0.65334 0.66692 1.29397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-8.13204774D-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: 0.67760 0.32240 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 -0.00000 0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 -0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 -0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 -0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 -0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 -0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 -0.00000 0.00000 0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 -0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D122 3.14078 0.00000 -0.00000 0.00000 0.00000 3.14078 D123 -3.14157 0.00000 -0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.239746D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573160 2.602389 2 9 0 -3.555967 -0.942273 1.735041 3 9 0 -6.925340 -0.954857 -1.503809 4 8 0 -0.782273 0.312688 -1.216031 5 7 0 -2.180284 1.986192 0.808051 6 7 0 1.562386 -1.045277 0.237839 7 7 0 -1.971445 2.726871 -0.301222 8 7 0 -3.793181 3.458426 0.801942 9 7 0 8.655584 0.780396 -1.744301 10 6 0 -1.502349 -0.185900 -0.116567 11 6 0 -0.864621 -1.548208 0.272387 12 6 0 -1.373804 0.812790 1.053180 13 6 0 -2.968285 -0.396082 -0.486351 14 6 0 -0.773469 -2.475646 -0.936045 15 6 0 0.490712 -1.367164 0.889007 16 6 0 -3.929218 -0.766703 0.446878 17 6 0 -3.407849 -0.222471 -1.795839 18 6 0 2.654876 -0.936540 1.066528 19 6 0 -5.260994 -0.960865 0.140620 20 6 0 -4.735425 -0.407287 -2.156523 21 6 0 -3.275421 2.425736 1.441475 22 6 0 2.395060 -1.185969 2.386774 23 6 0 -5.638977 -0.773569 -1.176849 24 6 0 3.951080 -0.572953 0.484810 25 6 0 -2.963684 3.596884 -0.256561 26 6 0 5.120250 -0.544657 1.252214 27 6 0 4.025848 -0.245124 -0.872703 28 6 0 6.330428 -0.196246 0.684977 29 6 0 5.231517 0.103986 -1.451135 30 6 0 6.392604 0.130802 -0.673651 31 6 0 7.641072 0.489371 -1.264462 32 1 0 -1.520555 -1.988216 1.024416 33 1 0 -0.330056 1.111109 1.134382 34 1 0 -1.696957 0.379130 1.994465 35 1 0 -0.096415 -2.052498 -1.673598 36 1 0 -1.753601 -2.609436 -1.390741 37 1 0 -0.395700 -3.450301 -0.632521 38 1 0 -1.018352 1.250868 -1.305915 39 1 0 -2.679192 0.058513 -2.541330 40 1 0 -5.972366 -1.243658 0.900837 41 1 0 -5.069646 -0.271738 -3.174082 42 1 0 -3.644175 1.973896 2.347058 43 1 0 3.069483 -1.163961 3.225225 44 1 0 -3.084426 4.355392 -1.011557 45 1 0 5.089818 -0.802458 2.301326 46 1 0 3.122196 -0.267677 -1.463147 47 1 0 7.229044 -0.178154 1.284244 48 1 0 5.281162 0.356814 -2.500339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523461 4.239945 6.279073 0.000000 5 N 4.942805 3.365668 6.042352 2.975224 0.000000 6 N 2.557727 5.333832 8.665045 3.074936 4.850003 7 N 5.855488 4.485498 6.288276 2.842408 1.350076 8 N 7.009344 4.504786 5.882514 4.799318 2.183792 9 N 9.330047 12.813875 15.679098 9.464194 11.197521 10 C 3.789007 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122476 6.343442 2.384345 3.809185 12 C 3.545640 2.882190 6.362572 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823411 14 C 3.953881 4.150691 6.362443 2.802370 4.992895 15 C 1.743993 4.155949 7.803421 2.978855 4.287863 16 C 5.207839 1.352592 3.580129 3.719357 3.281409 17 C 6.196306 3.606545 3.604776 2.741573 3.628409 18 C 2.534033 6.246720 9.919047 4.310991 5.655789 19 C 6.517453 2.334446 2.339707 4.849885 4.315250 20 C 7.349436 4.101414 2.349807 4.126779 4.587612 21 C 5.786416 3.392399 5.781437 4.212256 1.339309 22 C 1.710950 5.991567 10.102470 5.032060 5.786947 23 C 7.459577 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619398 11.063316 5.107039 6.651867 25 C 6.974151 4.992116 6.161873 4.057719 2.083613 26 C 4.695259 8.698734 12.363663 6.455002 7.739528 27 C 4.961884 8.047997 10.992294 4.852531 6.805864 28 C 6.066074 9.969955 13.456658 7.379929 8.786945 29 C 6.276553 9.405650 12.202995 6.022001 7.973796 30 C 6.749782 10.292101 13.387884 7.197646 8.895635 31 C 8.172932 11.679911 14.639790 8.425337 10.148637 32 H 2.789929 2.396224 6.055696 3.295273 4.034598 33 H 3.242025 3.870875 7.397705 2.523176 2.072585 34 H 3.183077 2.295501 6.430663 3.338914 2.055196 35 H 4.383790 4.981959 6.918660 2.504770 5.178041 36 H 4.821773 3.974729 5.431142 3.084285 5.112391 37 H 3.909452 4.677910 7.044330 3.827534 5.900462 38 H 5.133282 4.527336 6.308477 0.971594 2.521832 39 H 6.389695 4.478577 4.486996 2.327945 3.896564 40 H 6.934936 2.574046 2.602669 5.817251 4.982010 41 H 8.297132 5.180765 2.588447 4.749430 5.413321 42 H 5.647101 2.981004 5.845751 4.862685 2.124070 43 H 2.443399 6.794585 11.059112 6.061458 6.582268 44 H 7.928034 5.985934 6.572189 4.656734 3.121146 45 H 4.425354 8.665438 12.604217 6.935185 7.928482 46 H 4.888334 7.435143 10.071089 3.955094 6.193106 47 H 6.764522 10.821440 14.447252 8.406753 9.666779 48 H 7.096623 9.885389 12.317152 6.198116 8.323070 6 7 8 9 10 6 N 0.000000 7 N 5.196888 0.000000 8 N 7.020232 2.251859 0.000000 9 N 7.587846 10.899770 12.985644 0.000000 10 C 3.202614 2.956075 4.401441 10.332805 0.000000 11 C 2.478809 4.453132 5.824369 10.006184 1.553662 12 C 3.569090 2.419770 3.593870 10.412279 1.543442 13 C 4.633884 3.283413 4.146974 11.750781 1.526396 14 C 2.979963 5.376275 6.881314 10.008103 2.538849 15 C 1.294650 4.923411 6.453343 8.843724 2.525640 16 C 5.502638 4.074014 4.242204 12.867480 2.558222 17 C 5.432872 3.604963 4.521720 12.105157 2.540123 18 C 1.375531 6.057570 7.807892 6.845226 4.386992 19 C 6.824595 4.961427 4.703398 14.151186 3.846314 20 C 6.767749 4.572163 4.958233 13.449894 3.829258 21 C 6.074623 2.197278 1.320427 12.458138 3.520216 22 C 2.308910 6.449962 7.897875 7.754130 4.738845 23 C 7.344031 5.144958 5.023182 14.389972 4.310597 24 C 2.447436 6.825173 8.736485 5.378926 5.500123 25 C 6.502261 1.320401 1.351911 12.047961 4.057653 26 C 3.733360 7.962926 9.781446 4.820109 6.772082 27 C 2.818189 6.717653 8.812374 4.821393 5.579983 28 C 4.863641 8.856539 10.763725 3.501652 7.873689 29 C 4.199519 7.751418 9.888064 3.502529 6.870958 30 C 5.054204 8.765591 10.816685 2.586377 7.920917 31 C 6.446897 9.916386 11.992809 1.159385 9.239903 32 H 3.318488 4.918604 5.905950 10.903431 2.133194 33 H 3.005848 2.714001 4.196863 9.441287 2.149738 34 H 3.967114 3.295058 3.911308 11.014286 2.193988 35 H 2.723914 5.314275 7.082702 9.199335 2.808057 36 H 4.011812 5.450750 6.766587 10.952949 2.749577 37 H 3.221144 6.383587 7.831416 10.052890 3.485283 38 H 3.783605 2.023951 4.125052 9.695286 1.926941 39 H 5.189713 3.555155 4.896718 11.385672 2.706321 40 H 7.566467 5.763455 5.183456 15.002349 4.704787 41 H 7.498228 5.181103 5.599309 13.839552 4.699082 42 H 6.377499 3.221550 2.147887 13.017209 3.914279 43 H 3.348119 7.279104 8.621770 7.725363 5.746810 44 H 7.233331 2.096517 2.143750 12.294118 4.891554 45 H 4.093863 8.312090 9.965488 5.620250 7.048618 46 H 2.435369 6.021840 8.175385 5.638784 4.817300 47 H 5.827339 9.777621 11.616660 3.482228 8.843052 48 H 4.826258 7.940629 10.142424 3.483926 7.210613 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056801 0.000000 15 C 1.499975 2.873250 3.846982 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846001 4.482389 17 C 3.535979 3.650482 1.392163 3.571555 4.870062 18 C 3.659461 4.392105 5.858623 4.258251 2.213720 19 C 4.437390 4.369081 2.443070 4.857124 5.814403 20 C 4.710035 4.805339 2.431539 4.633010 6.124469 21 C 4.792802 2.523592 3.431254 5.994657 5.373552 22 C 3.902226 4.469658 6.135490 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160255 6.495630 24 C 4.918050 5.531520 6.989424 5.287762 3.573275 25 C 5.581919 3.463282 3.999575 6.491099 6.155238 26 C 6.147020 6.637395 8.274605 6.576710 4.716043 27 C 5.189021 5.829618 7.006422 5.292701 4.106067 28 C 7.332582 7.778747 9.374327 7.634705 5.959443 29 C 6.546997 7.099596 8.271495 6.555888 5.487785 30 C 7.508753 7.985245 9.377575 7.629876 6.286345 31 C 8.880341 9.313649 10.674640 8.927692 7.694921 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165104 2.622156 34 H 2.715321 1.085590 2.893385 4.194099 3.009564 35 H 2.152047 4.156551 3.521492 1.086941 2.716864 36 H 2.163905 4.222396 2.681849 1.088718 3.431826 37 H 2.157940 4.687454 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680740 3.752823 3.734843 39 H 3.713654 3.897881 2.124422 3.553968 4.883448 40 H 5.155266 5.039739 3.415726 5.649820 6.464269 41 H 5.584779 5.718846 3.413953 5.321951 6.973251 42 H 4.943217 2.859524 3.755241 6.230421 5.512339 43 H 4.933971 5.326173 7.128820 5.814204 3.485579 44 H 6.436500 4.442904 4.781824 7.211748 7.010093 45 H 6.334672 6.778296 8.536352 6.903496 4.844101 46 H 4.532830 5.264344 6.169649 4.508788 3.696784 47 H 8.270932 8.662814 10.352199 8.616749 6.853837 48 H 7.006266 7.558041 8.525044 6.865013 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615369 6.742379 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407102 4.184584 6.827438 4.135673 4.806581 22 C 6.628385 7.217779 1.368491 7.981920 8.490684 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882771 7.712200 1.466539 9.226660 9.080719 25 C 4.524155 4.141755 7.339667 5.119420 4.773081 26 C 9.087946 9.062169 2.503222 10.448881 10.429415 27 C 8.080620 7.490831 2.473507 9.369341 8.856320 28 C 10.278252 10.049337 3.768726 11.629361 11.426800 29 C 9.395724 8.652401 3.749720 10.665851 10.004945 30 C 10.421186 9.870815 4.258879 11.732907 11.239283 31 C 11.763419 11.084572 5.685850 13.059126 12.440959 32 H 2.761758 3.825386 4.306044 3.978371 4.790939 33 H 4.117379 4.453924 3.620398 5.440109 5.704635 34 H 2.948042 4.201843 4.640098 4.234936 5.203983 35 H 4.565093 3.785437 4.040205 5.581750 4.945741 36 H 3.392023 2.932276 5.317088 4.167093 3.785123 37 H 4.566460 4.565659 4.302532 5.519613 5.515046 38 H 3.951711 2.849640 4.889361 4.998423 4.158082 39 H 3.342594 1.079652 6.516062 3.859753 2.143161 40 H 2.146629 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347061 4.695048 7.056092 4.011893 5.209904 43 H 7.540481 8.249444 2.209884 8.885543 9.510644 44 H 5.392269 4.655806 8.078525 5.858972 5.169125 45 H 9.207783 9.451639 2.733431 10.575114 10.796480 46 H 7.322545 6.538671 2.658011 8.563320 7.889390 47 H 11.205106 11.073950 4.641720 12.566685 12.451502 48 H 9.735476 8.736750 4.614400 10.947511 10.051571 21 22 23 24 25 21 C 0.000000 22 C 6.789136 0.000000 23 C 4.762097 8.798593 0.000000 24 C 7.882237 2.532677 9.735017 0.000000 25 C 2.086167 7.653695 5.206244 8.108708 0.000000 26 C 8.907657 3.020789 11.032394 1.398810 9.207539 27 C 8.111562 3.764153 9.684038 1.398536 7.999639 28 C 9.985961 4.400316 12.127092 2.417286 10.082403 29 C 9.280394 4.943583 10.909307 2.417778 8.988252 30 C 10.159290 5.203887 12.076010 2.792551 9.986381 31 C 11.412337 6.607491 13.340255 4.219542 11.096548 32 H 4.768277 4.222755 4.825178 5.677405 5.909050 33 H 3.240020 3.777739 6.089207 4.646087 3.879408 34 H 2.643093 4.398642 5.188976 5.923330 4.126215 35 H 6.313821 4.841998 5.709852 4.819750 6.491898 36 H 5.974139 5.788546 4.302593 6.341004 6.424101 37 H 6.864551 4.693792 5.912118 5.331234 7.509908 38 H 3.744706 5.587979 5.046303 5.588227 3.223236 39 H 4.671399 7.182130 3.363702 7.315517 4.221513 40 H 4.585875 8.498539 2.156133 9.954783 5.815718 41 H 5.639058 9.353116 2.136565 9.739185 5.283298 42 H 1.077135 6.816061 4.893436 8.224495 3.142609 43 H 7.505031 1.076257 9.765651 2.938771 8.437274 44 H 3.126886 8.501771 5.732303 8.719291 1.077002 45 H 9.007652 2.723252 11.278545 2.156183 9.526589 46 H 7.524680 4.024162 8.780435 2.138874 7.309489 47 H 10.823528 5.059512 13.114781 3.397059 10.978010 48 H 9.645385 5.881636 11.057976 3.397750 9.138386 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115555 8.060044 7.489735 8.366107 33 H 5.697480 4.984140 6.802439 6.215326 7.030230 34 H 6.919439 6.431240 8.153817 7.742843 8.521825 35 H 6.168270 4.571770 7.093156 5.752110 6.919108 36 H 7.648421 6.265809 8.688130 7.493876 8.624603 37 H 6.513118 5.466345 7.587191 6.705867 7.675093 38 H 6.888424 5.279169 7.749991 6.355887 7.521740 39 H 8.694027 6.916219 9.573255 7.985607 9.262340 40 H 11.120172 10.203274 12.349187 11.527138 12.540360 41 H 11.113081 9.382168 12.035768 10.451013 11.738712 42 H 9.184604 8.609307 10.342376 9.833654 10.642303 43 H 2.912380 4.307192 4.245361 5.305697 5.284011 44 H 9.820990 8.469948 10.594107 9.350005 10.381494 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347448 3.321926 0.000000 34 H 9.890983 2.564458 1.773120 0.000000 35 H 8.154581 3.051489 4.236478 4.682866 0.000000 36 H 9.893353 2.504637 4.716479 4.516011 1.771004 37 H 8.972741 2.479603 4.892107 4.822745 1.768409 38 H 8.692942 4.021730 2.539357 3.480365 3.449259 39 H 10.407877 4.271544 4.487456 4.651991 3.446747 40 H 13.893078 4.515337 6.118426 4.701977 6.465968 41 H 12.875881 5.759317 6.552774 6.205847 5.491410 42 H 11.941680 4.685881 3.632957 2.541507 6.705530 43 H 6.617418 5.156685 4.593956 5.158959 5.900074 44 H 11.403788 6.843409 4.766234 5.174156 7.101236 45 H 4.570839 6.836194 5.865025 6.895696 6.652791 46 H 4.586158 5.541061 4.535003 5.966379 3.686371 47 H 2.666694 8.938642 7.669723 8.971537 8.119381 48 H 2.667235 8.011642 6.727995 8.300477 5.950346 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930615 4.789796 0.000000 39 H 3.049349 4.601051 2.388797 0.000000 40 H 4.991459 6.190288 5.969478 4.938538 0.000000 41 H 4.431850 6.197465 4.713954 2.494736 4.285381 42 H 6.209053 6.989449 4.556526 5.338185 4.226663 43 H 6.830716 5.667190 6.563004 8.233764 9.336176 44 H 7.100965 8.264488 3.740772 4.579038 6.583829 45 H 7.983038 6.760875 7.384990 9.195113 11.159209 46 H 5.409480 4.816080 4.413031 5.909736 9.447329 47 H 9.682695 8.515730 8.761882 10.623756 13.249888 48 H 7.714774 7.085876 6.473783 7.966047 11.864713 41 42 43 44 45 41 H 0.000000 42 H 6.128444 0.000000 43 H 10.391949 7.462609 0.000000 44 H 5.479776 4.155134 9.288927 0.000000 45 H 11.553201 9.164762 2.250783 10.217478 0.000000 46 H 8.368607 8.082456 4.773566 7.752345 4.281213 47 H 13.082172 11.134981 4.694803 11.497452 2.449592 48 H 10.391739 10.284642 6.323477 9.390855 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897529 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1208387764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0810161973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1268. 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 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3650 2941. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 2 cycles NFock= 2 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 0.000000627 -0.000003370 -0.000002068 2 9 0.000000390 -0.000003620 -0.000000943 3 9 0.000000216 -0.000000251 -0.000000790 4 8 -0.000000201 0.000001421 0.000000625 5 7 -0.000000594 -0.000001882 0.000002952 6 7 0.000000368 0.000000198 -0.000001365 7 7 -0.000000993 -0.000000137 0.000004058 8 7 -0.000001126 -0.000002359 0.000005143 9 7 -0.000000477 0.000005309 0.000000767 10 6 0.000000037 -0.000000334 -0.000000048 11 6 0.000000521 -0.000000687 -0.000001965 12 6 -0.000000225 -0.000001966 0.000001355 13 6 0.000000103 -0.000000318 -0.000000250 14 6 0.000000746 0.000001041 -0.000003253 15 6 0.000000475 -0.000001054 -0.000001790 16 6 0.000000238 -0.000001952 -0.000000687 17 6 -0.000000100 0.000001345 -0.000000018 18 6 0.000000367 -0.000000595 -0.000001344 19 6 0.000000267 -0.000001980 -0.000000908 20 6 -0.000000015 0.000001390 -0.000000133 21 6 -0.000000868 -0.000003098 0.000003736 22 6 0.000000522 -0.000002480 -0.000001687 23 6 0.000000167 -0.000000267 -0.000000647 24 6 0.000000207 0.000000648 -0.000000849 25 6 -0.000001237 -0.000000738 0.000005260 26 6 0.000000090 -0.000000044 -0.000000957 27 6 -0.000000061 0.000002549 -0.000000304 28 6 0.000000024 0.000001081 -0.000000207 29 6 -0.000000403 0.000003788 -0.000000157 30 6 -0.000000250 0.000003047 0.000000033 31 6 0.000000198 0.000004464 0.000000169 32 1 0.000000682 -0.000001941 -0.000002524 33 1 -0.000000340 -0.000001686 0.000001702 34 1 -0.000000061 -0.000003346 0.000000775 35 1 0.000000560 0.000002287 -0.000002702 36 1 0.000000764 0.000001334 -0.000003383 37 1 0.000001094 0.000000741 -0.000004624 38 1 -0.000000535 0.000001461 0.000001943 39 1 -0.000000194 0.000002623 0.000000383 40 1 0.000000439 -0.000003270 -0.000001242 41 1 -0.000000119 0.000002693 0.000000059 42 1 -0.000000572 -0.000004504 0.000003101 43 1 0.000000531 -0.000003445 -0.000001652 44 1 -0.000001562 0.000000359 0.000006367 45 1 0.000000391 -0.000001490 -0.000001291 46 1 0.000000001 0.000003106 -0.000000410 47 1 0.000000165 0.000000644 -0.000000527 48 1 -0.000000258 0.000005282 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006367 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 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= -7.23D-11 DEPred=-1.24D-12 R= 5.83D+01 Trust test= 5.83D+01 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00150 0.00237 0.00293 0.00321 0.00629 Eigenvalues --- 0.00747 0.00986 0.01346 0.01467 0.01600 Eigenvalues --- 0.01816 0.01889 0.01937 0.02114 0.02122 Eigenvalues --- 0.02180 0.02186 0.02201 0.02228 0.02236 Eigenvalues --- 0.02241 0.02244 0.02256 0.02287 0.02291 Eigenvalues --- 0.02316 0.02319 0.02324 0.02334 0.02471 Eigenvalues --- 0.02523 0.02552 0.03185 0.03281 0.03991 Eigenvalues --- 0.04655 0.04922 0.05203 0.05605 0.05669 Eigenvalues --- 0.05748 0.05768 0.05999 0.06442 0.06607 Eigenvalues --- 0.07790 0.08270 0.08689 0.09390 0.12428 Eigenvalues --- 0.14709 0.15403 0.15617 0.15967 0.15990 Eigenvalues --- 0.15999 0.16001 0.16005 0.16007 0.16018 Eigenvalues --- 0.16034 0.16052 0.16143 0.16690 0.17366 Eigenvalues --- 0.18580 0.19501 0.20793 0.21960 0.22247 Eigenvalues --- 0.22761 0.23040 0.23280 0.24042 0.24117 Eigenvalues --- 0.24386 0.24760 0.24893 0.25042 0.25103 Eigenvalues --- 0.25290 0.25913 0.26086 0.27276 0.27794 Eigenvalues --- 0.29057 0.29406 0.29801 0.31434 0.32060 Eigenvalues --- 0.32921 0.33370 0.34146 0.34879 0.34956 Eigenvalues --- 0.35036 0.35056 0.35362 0.35474 0.35935 Eigenvalues --- 0.35953 0.35977 0.36006 0.36047 0.36106 Eigenvalues --- 0.36143 0.36247 0.36478 0.36538 0.36596 Eigenvalues --- 0.37609 0.41677 0.42470 0.42982 0.43464 Eigenvalues --- 0.43715 0.45341 0.45883 0.46330 0.47099 Eigenvalues --- 0.47243 0.47383 0.48136 0.48243 0.48494 Eigenvalues --- 0.48810 0.49625 0.50016 0.51646 0.52655 Eigenvalues --- 0.53736 0.53966 0.56483 0.57659 0.62056 Eigenvalues --- 0.65268 0.66812 1.29408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.11206713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50276381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 0.00000 0.00000 -0.00000 -0.00000 1.92978 A12 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88990 0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 -0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 -0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 -0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20890 A48 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92432 0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 0.00000 0.00000 2.06747 A61 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A62 2.13212 0.00000 0.00000 0.00000 0.00000 2.13212 A63 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 0.00000 0.00000 0.00000 0.00000 2.00433 A67 2.12302 -0.00000 0.00000 0.00000 0.00000 2.12302 A68 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 -0.00000 0.00000 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-0.00000 -0.00000 3.13899 D30 -0.91864 0.00000 0.00000 -0.00000 -0.00000 -0.91864 D31 1.23423 -0.00000 0.00000 -0.00000 -0.00000 1.23423 D32 -2.99909 0.00000 0.00000 -0.00000 -0.00000 -2.99909 D33 -2.97988 -0.00000 0.00000 -0.00000 -0.00000 -2.97988 D34 -0.82700 -0.00000 0.00000 -0.00000 -0.00000 -0.82701 D35 1.22286 0.00000 0.00000 -0.00000 -0.00000 1.22286 D36 1.17620 -0.00000 0.00000 -0.00000 -0.00000 1.17619 D37 -2.95412 -0.00000 0.00000 -0.00000 -0.00000 -2.95412 D38 -0.90425 0.00000 0.00000 -0.00000 -0.00000 -0.90425 D39 1.28843 -0.00000 0.00000 -0.00000 -0.00000 1.28842 D40 -0.79379 0.00000 0.00000 -0.00000 -0.00000 -0.79379 D41 -2.89761 -0.00000 0.00000 -0.00000 -0.00000 -2.89761 D42 -2.94919 0.00000 0.00000 -0.00000 -0.00000 -2.94919 D43 1.25178 0.00000 0.00000 -0.00000 -0.00000 1.25178 D44 -0.85204 -0.00000 0.00000 -0.00000 -0.00000 -0.85204 D45 -0.83386 -0.00000 0.00000 -0.00000 -0.00000 -0.83386 D46 -2.91608 -0.00000 0.00000 0.00000 0.00000 -2.91608 D47 1.26329 -0.00000 0.00000 -0.00000 -0.00000 1.26329 D48 -3.03770 -0.00000 0.00000 -0.00000 -0.00000 -3.03771 D49 0.10450 -0.00000 0.00000 -0.00000 -0.00000 0.10450 D50 1.18643 0.00000 0.00000 -0.00000 -0.00000 1.18643 D51 -1.95454 0.00000 0.00000 -0.00000 -0.00000 -1.95455 D52 -0.93475 -0.00000 0.00000 -0.00000 -0.00000 -0.93475 D53 2.20746 -0.00000 0.00000 -0.00000 -0.00000 2.20746 D54 1.12727 0.00000 0.00000 -0.00000 -0.00000 1.12727 D55 -0.97174 0.00000 0.00000 -0.00000 -0.00000 -0.97175 D56 -3.06665 0.00000 0.00000 -0.00000 -0.00000 -3.06665 D57 -1.03969 -0.00000 0.00000 -0.00000 -0.00000 -1.03969 D58 -3.13870 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D59 1.04958 -0.00000 0.00000 -0.00000 -0.00000 1.04958 D60 -3.11192 0.00000 0.00000 -0.00000 -0.00000 -3.11193 D61 1.07225 -0.00000 0.00000 -0.00000 -0.00000 1.07224 D62 -1.02265 0.00000 0.00000 -0.00000 -0.00000 -1.02266 D63 1.84809 0.00000 0.00000 0.00001 0.00001 1.84810 D64 -1.28614 0.00000 0.00000 0.00001 0.00001 -1.28614 D65 -2.27360 0.00000 0.00000 0.00001 0.00001 -2.27359 D66 0.87535 -0.00000 0.00000 0.00001 0.00001 0.87536 D67 -0.18329 0.00000 0.00000 0.00001 0.00001 -0.18328 D68 2.96566 -0.00000 0.00000 0.00001 0.00001 2.96567 D69 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D70 3.13935 0.00000 0.00000 0.00000 0.00000 3.13936 D71 -3.13616 -0.00000 0.00000 0.00000 0.00000 -3.13616 D72 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D73 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D74 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D75 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D76 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D77 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D78 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D79 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D80 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D81 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13576 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D84 -0.00600 -0.00000 0.00000 -0.00000 -0.00000 -0.00600 D85 0.00376 -0.00000 0.00000 -0.00000 -0.00000 0.00376 D86 -3.13807 0.00000 0.00000 0.00001 0.00001 -3.13806 D87 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D88 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D89 -3.05527 0.00000 0.00000 0.00007 0.00007 -3.05520 D90 0.08617 0.00000 0.00000 0.00007 0.00007 0.08624 D91 0.08972 0.00000 0.00000 0.00007 0.00007 0.08980 D92 -3.05202 0.00000 0.00000 0.00007 0.00007 -3.05194 D93 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D94 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D95 -0.00295 0.00000 0.00000 -0.00000 -0.00000 -0.00295 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13976 0.00000 0.00000 0.00000 0.00000 3.13977 D98 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D99 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D100 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13887 -0.00000 0.00000 0.00000 0.00000 -3.13887 D102 0.00939 0.00000 0.00000 0.00001 0.00001 0.00940 D103 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 0.00001 0.00001 -3.13205 D105 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 -0.00001 -0.00001 3.13306 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.983729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742507 -1.573155 2.602405 2 9 0 -3.555970 -0.942261 1.735047 3 9 0 -6.925334 -0.954865 -1.503813 4 8 0 -0.782268 0.312676 -1.216027 5 7 0 -2.180279 1.986198 0.808036 6 7 0 1.562384 -1.045277 0.237852 7 7 0 -1.971425 2.726873 -0.301237 8 7 0 -3.793181 3.458426 0.801895 9 7 0 8.655567 0.780419 -1.744314 10 6 0 -1.502347 -0.185903 -0.116560 11 6 0 -0.864622 -1.548209 0.272405 12 6 0 -1.373803 0.812795 1.053179 13 6 0 -2.968282 -0.396086 -0.486347 14 6 0 -0.773472 -2.475658 -0.936019 15 6 0 0.490712 -1.367162 0.889023 16 6 0 -3.929218 -0.766700 0.446881 17 6 0 -3.407842 -0.222483 -1.795838 18 6 0 2.654877 -0.936541 1.066538 19 6 0 -5.260993 -0.960863 0.140622 20 6 0 -4.735418 -0.407300 -2.156523 21 6 0 -3.275429 2.425740 1.441439 22 6 0 2.395065 -1.185969 2.386785 23 6 0 -5.638972 -0.773576 -1.176850 24 6 0 3.951077 -0.572953 0.484815 25 6 0 -2.963669 3.596882 -0.256596 26 6 0 5.120265 -0.544736 1.252195 27 6 0 4.025824 -0.245041 -0.872679 28 6 0 6.330439 -0.196319 0.684953 29 6 0 5.231489 0.104076 -1.451115 30 6 0 6.392594 0.130814 -0.673655 31 6 0 7.641059 0.489389 -1.264471 32 1 0 -1.520556 -1.988210 1.024438 33 1 0 -0.330054 1.111112 1.134380 34 1 0 -1.696960 0.379145 1.994467 35 1 0 -0.096421 -2.052514 -1.673578 36 1 0 -1.753605 -2.609452 -1.390712 37 1 0 -0.395701 -3.450310 -0.632488 38 1 0 -1.018340 1.250857 -1.305915 39 1 0 -2.679183 0.058496 -2.541328 40 1 0 -5.972367 -1.243651 0.900838 41 1 0 -5.069636 -0.271757 -3.174084 42 1 0 -3.644197 1.973902 2.347019 43 1 0 3.069489 -1.163955 3.225234 44 1 0 -3.084401 4.355387 -1.011597 45 1 0 5.089849 -0.802609 2.301289 46 1 0 3.122158 -0.267535 -1.463105 47 1 0 7.229070 -0.178290 1.284201 48 1 0 5.281118 0.356970 -2.500305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430265 0.000000 3 F 8.720040 4.673648 0.000000 4 O 4.523463 4.239945 6.279072 0.000000 5 N 4.942817 3.365672 6.042354 2.975222 0.000000 6 N 2.557727 5.333832 8.665041 3.074930 4.849998 7 N 5.855493 4.485508 6.288290 2.842408 1.350076 8 N 7.009359 4.504785 5.882500 4.799308 2.183792 9 N 9.330048 12.813869 15.679079 9.464175 11.197498 10 C 3.789012 2.866687 5.650182 1.405675 2.456114 11 C 2.830616 3.122475 6.343441 2.384346 3.809185 12 C 3.545649 2.882191 6.362572 2.397776 1.444774 13 C 4.969491 2.361838 4.123801 2.411106 2.823412 14 C 3.953878 4.150686 6.362437 2.802372 4.992894 15 C 1.743993 4.155951 7.803421 2.978854 4.287864 16 C 5.207847 1.352592 3.580129 3.719357 3.281412 17 C 6.196310 3.606545 3.604776 2.741572 3.628407 18 C 2.534032 6.246724 9.919046 4.310987 5.655790 19 C 6.517461 2.334447 2.339708 4.849885 4.315253 20 C 7.349441 4.101414 2.349806 4.126778 4.587611 21 C 5.786433 3.392394 5.781419 4.212246 1.339309 22 C 1.710950 5.991575 10.102474 5.032060 5.786956 23 C 7.459583 3.584201 1.339588 4.976852 4.849606 24 C 3.972344 7.619399 11.063310 5.107030 6.651861 25 C 6.974160 4.992122 6.161878 4.057713 2.083613 26 C 4.695261 8.698749 12.363666 6.455011 7.739564 27 C 4.961881 8.047978 10.992272 4.852492 6.805802 28 C 6.066076 9.969966 13.456657 7.379933 8.786971 29 C 6.276550 9.405631 12.202970 6.021964 7.973736 30 C 6.749781 10.292097 13.387870 7.197630 8.895617 31 C 8.172933 11.679906 14.639773 8.425320 10.148616 32 H 2.789929 2.396224 6.055698 3.295274 4.034599 33 H 3.242032 3.870876 7.397705 2.523175 2.072585 34 H 3.183091 2.295503 6.430664 3.338915 2.055196 35 H 4.383790 4.981954 6.918650 2.504768 5.178037 36 H 4.821770 3.974722 5.431135 3.084290 5.112391 37 H 3.909445 4.677909 7.044328 3.827534 5.900462 38 H 5.133283 4.527337 6.308482 0.971594 2.521828 39 H 6.389698 4.478577 4.486996 2.327943 3.896560 40 H 6.934944 2.574046 2.602670 5.817251 4.982014 41 H 8.297136 5.180765 2.588446 4.749429 5.413319 42 H 5.647124 2.980990 5.845720 4.862675 2.124070 43 H 2.443400 6.794595 11.059118 6.061457 6.582277 44 H 7.928042 5.985942 6.572201 4.656729 3.121147 45 H 4.425358 8.665467 12.604230 6.935209 7.928557 46 H 4.888328 7.435108 10.071056 3.955026 6.192999 47 H 6.764525 10.821461 14.447257 8.406766 9.666830 48 H 7.096620 9.885360 12.317117 6.198062 8.322977 6 7 8 9 10 6 N 0.000000 7 N 5.196878 0.000000 8 N 7.020226 2.251859 0.000000 9 N 7.587845 10.899730 12.985617 0.000000 10 C 3.202610 2.956079 4.401434 10.332792 0.000000 11 C 2.478809 4.453134 5.824364 10.006181 1.553662 12 C 3.569087 2.419770 3.593870 10.412265 1.543442 13 C 4.633880 3.283422 4.146962 11.750766 1.526395 14 C 2.979965 5.376278 6.881304 10.008104 2.538848 15 C 1.294650 4.923409 6.453343 8.843723 2.525639 16 C 5.502636 4.074026 4.242197 12.867468 2.558221 17 C 5.432866 3.604972 4.521703 12.105136 2.540122 18 C 1.375530 6.057563 7.807895 6.845227 4.386991 19 C 6.824593 4.961441 4.703390 14.151173 3.846314 20 C 6.767744 4.572175 4.958214 13.449873 3.829257 21 C 6.074621 2.197278 1.320427 12.458121 3.520207 22 C 2.308909 6.449963 7.897890 7.754131 4.738848 23 C 7.344027 5.144972 5.023168 14.389954 4.310596 24 C 2.447434 6.825157 8.736481 5.378927 5.500118 25 C 6.502252 1.320400 1.351911 12.047922 4.057652 26 C 3.733356 7.962955 9.781493 4.820110 6.772093 27 C 2.818189 6.717575 8.812305 4.821394 5.579954 28 C 4.863638 8.856555 10.763760 3.501653 7.873695 29 C 4.199518 7.751339 9.887993 3.502530 6.870930 30 C 5.054201 8.765559 10.816666 2.586377 7.920906 31 C 6.446895 9.916350 11.992786 1.159385 9.239892 32 H 3.318488 4.918608 5.905946 10.903429 2.133195 33 H 3.005844 2.713997 4.196866 9.441272 2.149737 34 H 3.967115 3.295058 3.911309 11.014278 2.193989 35 H 2.723917 5.314273 7.082688 9.199337 2.808054 36 H 4.011814 5.450758 6.766576 10.952951 2.749579 37 H 3.221145 6.383590 7.831409 10.052894 3.485283 38 H 3.783594 2.023949 4.125042 9.695256 1.926943 39 H 5.189706 3.555160 4.896699 11.385648 2.706321 40 H 7.566465 5.763470 5.183452 15.002339 4.704786 41 H 7.498222 5.181114 5.599287 13.839528 4.699082 42 H 6.377501 3.221551 2.147886 13.017204 3.914269 43 H 3.348119 7.279104 8.621788 7.725365 5.746813 44 H 7.233319 2.096517 2.143749 12.294069 4.891554 45 H 4.093857 8.312158 9.965582 5.620252 7.048643 46 H 2.435370 6.021711 8.175263 5.638786 4.817249 47 H 5.827335 9.777663 11.616727 3.482229 8.843067 48 H 4.826259 7.940511 10.142311 3.483926 7.210572 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889888 3.056798 0.000000 15 C 1.499975 2.873252 3.846981 2.481472 0.000000 16 C 3.167483 3.064727 1.389845 3.845996 4.482390 17 C 3.535979 3.650481 1.392163 3.571553 4.870061 18 C 3.659461 4.392108 5.858622 4.258250 2.213720 19 C 4.437390 4.369082 2.443070 4.857119 5.814404 20 C 4.710035 4.805338 2.431539 4.633006 6.124469 21 C 4.792797 2.523592 3.431239 5.994647 5.373554 22 C 3.902227 4.469667 6.135494 4.769061 2.429543 23 C 5.049240 5.067669 2.784220 5.160250 6.495629 24 C 4.918048 5.531517 6.989418 5.287762 3.573274 25 C 5.581918 3.463282 3.999576 6.491096 6.155235 26 C 6.147017 6.637426 8.274613 6.576692 4.716041 27 C 5.189019 5.829572 7.006395 5.292722 4.106065 28 C 7.332578 7.778769 9.374330 7.634690 5.959441 29 C 6.546994 7.099553 8.271468 6.555906 5.487783 30 C 7.508749 7.985234 9.377563 7.629877 6.286343 31 C 8.880338 9.313636 10.674626 8.927694 7.694920 32 H 1.090598 2.804995 2.629304 2.153864 2.109321 33 H 2.846182 1.088576 3.443639 4.165104 2.622155 34 H 2.715323 1.085590 2.893386 4.194101 3.009569 35 H 2.152047 4.156550 3.521485 1.086941 2.716865 36 H 2.163905 4.222396 2.681847 1.088718 3.431827 37 H 2.157940 4.687454 3.995974 1.088480 2.727678 38 H 3.217063 2.425608 2.680743 3.752825 3.734838 39 H 3.713654 3.897880 2.124422 3.553968 4.883446 40 H 5.155265 5.039740 3.415726 5.649814 6.464270 41 H 5.584779 5.718845 3.413953 5.321949 6.973250 42 H 4.943210 2.859524 3.755219 6.230408 5.512343 43 H 4.933971 5.326181 7.128824 5.814202 3.485580 44 H 6.436500 4.442904 4.781827 7.211746 7.010089 45 H 6.334667 6.778355 8.536372 6.903462 4.844098 46 H 4.532828 5.264262 6.169606 4.508831 3.696782 47 H 8.270928 8.662854 10.352210 8.616725 6.853835 48 H 7.006264 7.557975 8.525005 6.865044 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742376 0.000000 19 C 1.380261 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079893 2.420648 0.000000 21 C 3.407089 4.184564 6.827445 4.135659 4.806560 22 C 6.628391 7.217781 1.368491 7.981926 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882768 7.712192 1.466538 9.226657 9.080711 25 C 4.524159 4.141751 7.339663 5.119427 4.773080 26 C 9.087956 9.062172 2.503222 10.448889 10.429417 27 C 8.080598 7.490802 2.473506 9.369320 8.856294 28 C 10.278258 10.049335 3.768726 11.629365 11.426797 29 C 9.395701 8.652371 3.749719 10.665829 10.004916 30 C 10.421177 9.870798 4.258878 11.732898 11.239266 31 C 11.763410 11.084554 5.685850 13.059115 12.440940 32 H 2.761759 3.825389 4.306044 3.978372 4.790942 33 H 4.117380 4.453923 3.620400 5.440110 5.704634 34 H 2.948043 4.201843 4.640104 4.234938 5.203983 35 H 4.565085 3.785430 4.040206 5.581741 4.945732 36 H 3.392017 2.932277 5.317088 4.167085 3.785122 37 H 4.566458 4.565659 4.302529 5.519611 5.515046 38 H 3.951714 2.849645 4.889352 4.998428 4.158087 39 H 3.342594 1.079652 6.516056 3.859753 2.143162 40 H 2.146629 3.858968 8.634299 1.078866 3.402497 41 H 3.828434 2.159525 8.837019 3.390982 1.079585 42 H 3.347037 4.695022 7.056106 4.011866 5.209873 43 H 7.540488 8.249445 2.209884 8.885551 9.510647 44 H 5.392277 4.655807 8.078518 5.858983 5.169130 45 H 9.207806 9.451653 2.733430 10.575134 10.796491 46 H 7.322508 6.538627 2.658009 8.563286 7.889351 47 H 11.205121 11.073956 4.641720 12.566697 12.451506 48 H 9.735442 8.736708 4.614399 10.947479 10.051531 21 22 23 24 25 21 C 0.000000 22 C 6.789154 0.000000 23 C 4.762079 8.798597 0.000000 24 C 7.882238 2.532677 9.735011 0.000000 25 C 2.086167 7.653701 5.206248 8.108695 0.000000 26 C 8.907706 3.020793 11.032398 1.398809 9.207575 27 C 8.111505 3.764150 9.684015 1.398536 7.999559 28 C 9.985999 4.400319 12.127091 2.417286 10.082427 29 C 9.280337 4.943581 10.909282 2.417777 8.988169 30 C 10.159280 5.203887 12.075997 2.792551 9.986351 31 C 11.412323 6.607492 13.340239 4.219542 11.096512 32 H 4.768273 4.222755 4.825180 5.677404 5.909051 33 H 3.240025 3.777746 6.089207 4.646084 3.879406 34 H 2.643095 4.398655 5.188976 5.923333 4.126216 35 H 6.313809 4.841997 5.709842 4.819751 6.491890 36 H 5.974126 5.788544 4.302587 6.341004 6.424100 37 H 6.864544 4.693786 5.912117 5.331232 7.509905 38 H 3.744697 5.587977 5.046308 5.588212 3.223230 39 H 4.671380 7.182129 3.363702 7.315506 4.221506 40 H 4.585864 8.498546 2.156134 9.954781 5.815727 41 H 5.639036 9.353117 2.136564 9.739175 5.283295 42 H 1.077135 6.816087 4.893405 8.224504 3.142609 43 H 7.505053 1.076257 9.765656 2.938771 8.437280 44 H 3.126886 8.501774 5.732312 8.719274 1.077002 45 H 9.007744 2.723258 11.278559 2.156182 9.526670 46 H 7.524575 4.024156 8.780400 2.138873 7.309355 47 H 10.823594 5.059517 13.114787 3.397059 10.978065 48 H 9.645292 5.881633 11.057940 3.397750 9.138259 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709100 3.709827 2.447075 2.447311 1.426992 32 H 6.799706 6.115555 8.060040 7.489735 8.366105 33 H 5.697517 4.984085 6.802465 6.215277 7.030218 34 H 6.919472 6.431204 8.153841 7.742810 8.521820 35 H 6.168253 4.571794 7.093142 5.752129 6.919109 36 H 7.648405 6.265828 8.688117 7.493893 8.624604 37 H 6.513085 5.466382 7.587165 6.705899 7.675096 38 H 6.888436 5.279109 7.749996 6.355829 7.521714 39 H 8.694027 6.916187 9.573250 7.985573 9.262320 40 H 11.120181 10.203255 12.349193 11.527118 12.540353 41 H 11.113080 9.382141 12.035762 10.450983 11.738693 42 H 9.184660 8.609261 10.342422 9.833609 10.642302 43 H 2.912387 4.307188 4.245367 5.305694 5.284012 44 H 9.821024 8.469860 10.594127 9.349912 10.381457 45 H 1.080751 3.393686 2.125840 3.862988 3.379159 46 H 3.382621 1.079686 3.861644 2.141849 3.387870 47 H 2.140646 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347435 3.321924 0.000000 34 H 9.890977 2.564458 1.773121 0.000000 35 H 8.154583 3.051489 4.236478 4.682867 0.000000 36 H 9.893355 2.504636 4.716480 4.516011 1.771004 37 H 8.972745 2.479604 4.892106 4.822748 1.768409 38 H 8.692914 4.021731 2.539352 3.480363 3.449257 39 H 10.407854 4.271546 4.487453 4.651990 3.446740 40 H 13.893069 4.515338 6.118427 4.701978 6.465959 41 H 12.875859 5.759320 6.552772 6.205846 5.491401 42 H 11.941676 4.685873 3.632966 2.541510 6.705516 43 H 6.617420 5.156686 4.593963 5.158971 5.900074 44 H 11.403744 6.843411 4.766231 5.174158 7.101229 45 H 4.570840 6.836187 5.865096 6.895757 6.652761 46 H 4.586159 5.541063 4.534905 5.966313 3.686421 47 H 2.666695 8.938637 7.669769 8.971579 8.119358 48 H 2.667235 8.011644 6.727920 8.300424 5.950379 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930623 4.789797 0.000000 39 H 3.049354 4.601052 2.388801 0.000000 40 H 4.991450 6.190286 5.969482 4.938538 0.000000 41 H 4.431850 6.197465 4.713959 2.494737 4.285381 42 H 6.209034 6.989439 4.556516 5.338161 4.226637 43 H 6.830714 5.667185 6.563000 8.233763 9.336184 44 H 7.100967 8.264487 3.740767 4.579035 6.583843 45 H 7.983008 6.760816 7.385027 9.195124 11.159230 46 H 5.409518 4.816152 4.412929 5.909689 9.447297 47 H 9.682673 8.515688 8.761903 10.623757 13.249902 48 H 7.714803 7.085929 6.473699 7.966000 11.864683 41 42 43 44 45 41 H 0.000000 42 H 6.128412 0.000000 43 H 10.391951 7.462639 0.000000 44 H 5.479779 4.155134 9.288930 0.000000 45 H 11.553210 9.164860 2.250799 10.217558 0.000000 46 H 8.368570 8.082366 4.773559 7.752202 4.281212 47 H 13.082172 11.135055 4.694812 11.497504 2.449594 48 H 10.391698 10.284564 6.323472 9.390713 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1215360529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0817134563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1294 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3288 2940. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000721 -0.000003508 -0.000002058 2 9 0.000000345 -0.000003545 -0.000001157 3 9 0.000000255 -0.000000243 -0.000000743 4 8 -0.000000072 0.000001282 0.000000718 5 7 -0.000000994 -0.000002033 0.000003050 6 7 0.000000290 0.000000241 -0.000001536 7 7 -0.000000712 -0.000000455 0.000004057 8 7 -0.000001270 -0.000002712 0.000005204 9 7 -0.000000286 0.000005355 0.000000690 10 6 0.000000120 -0.000000211 -0.000000204 11 6 0.000000354 -0.000000563 -0.000001859 12 6 -0.000000310 -0.000001741 0.000001315 13 6 -0.000000142 -0.000000381 -0.000000051 14 6 0.000000772 0.000000896 -0.000003359 15 6 0.000000512 -0.000001024 -0.000001783 16 6 0.000000134 -0.000002069 -0.000000632 17 6 -0.000000031 0.000001331 0.000000017 18 6 0.000000127 -0.000000783 -0.000001320 19 6 0.000000688 -0.000001910 -0.000000697 20 6 -0.000000028 0.000001396 -0.000000224 21 6 -0.000000448 -0.000002903 0.000003904 22 6 0.000000488 -0.000002408 -0.000001516 23 6 -0.000000062 -0.000000284 -0.000000746 24 6 0.000000253 0.000000687 -0.000000821 25 6 -0.000001429 -0.000000321 0.000005343 26 6 0.000000417 -0.000000026 -0.000000719 27 6 0.000000162 0.000002665 -0.000000840 28 6 0.000000209 0.000001264 -0.000000579 29 6 -0.000000039 0.000003743 0.000000029 30 6 -0.000000092 0.000003125 -0.000000195 31 6 -0.000000823 0.000004192 0.000000643 32 1 0.000000696 -0.000001891 -0.000002580 33 1 -0.000000379 -0.000001633 0.000001804 34 1 -0.000000044 -0.000003392 0.000000651 35 1 0.000000594 0.000002272 -0.000002743 36 1 0.000000849 0.000001362 -0.000003324 37 1 0.000001080 0.000000767 -0.000004625 38 1 -0.000000610 0.000001432 0.000001960 39 1 -0.000000228 0.000002630 0.000000374 40 1 0.000000382 -0.000003270 -0.000001265 41 1 -0.000000126 0.000002700 -0.000000023 42 1 -0.000000464 -0.000004442 0.000002923 43 1 0.000000573 -0.000003421 -0.000001612 44 1 -0.000001512 0.000000352 0.000006295 45 1 0.000000368 -0.000001448 -0.000001260 46 1 0.000000011 0.000003056 -0.000000399 47 1 0.000000043 0.000000657 -0.000000476 48 1 -0.000000341 0.000005211 0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006295 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000506 RMS 0.000000089 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= 4.82D-11 DEPred=-1.98D-11 R=-2.43D+00 Trust test=-2.43D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00136 0.00223 0.00302 0.00340 0.00636 Eigenvalues --- 0.00744 0.00987 0.01360 0.01462 0.01598 Eigenvalues --- 0.01813 0.01888 0.01943 0.02115 0.02122 Eigenvalues --- 0.02180 0.02187 0.02203 0.02228 0.02237 Eigenvalues --- 0.02240 0.02246 0.02256 0.02287 0.02295 Eigenvalues --- 0.02316 0.02319 0.02324 0.02336 0.02471 Eigenvalues --- 0.02520 0.02551 0.03193 0.03284 0.04017 Eigenvalues --- 0.04756 0.04919 0.05202 0.05607 0.05668 Eigenvalues --- 0.05743 0.05760 0.06003 0.06461 0.06605 Eigenvalues --- 0.07819 0.08271 0.08678 0.09369 0.12399 Eigenvalues --- 0.14778 0.15368 0.15630 0.15976 0.15992 Eigenvalues --- 0.16001 0.16004 0.16006 0.16013 0.16024 Eigenvalues --- 0.16037 0.16056 0.16138 0.16705 0.17366 Eigenvalues --- 0.18610 0.19573 0.21134 0.21968 0.22269 Eigenvalues --- 0.22844 0.23050 0.23302 0.24052 0.24185 Eigenvalues --- 0.24411 0.24752 0.24936 0.25044 0.25142 Eigenvalues --- 0.25264 0.25905 0.26095 0.27318 0.27868 Eigenvalues --- 0.29049 0.29440 0.29797 0.31566 0.32219 Eigenvalues --- 0.32913 0.33437 0.34179 0.34945 0.34968 Eigenvalues --- 0.35054 0.35072 0.35410 0.35486 0.35931 Eigenvalues --- 0.35955 0.35996 0.36002 0.36053 0.36126 Eigenvalues --- 0.36151 0.36284 0.36504 0.36575 0.36595 Eigenvalues --- 0.37656 0.41714 0.42690 0.43000 0.43461 Eigenvalues --- 0.43713 0.45234 0.46074 0.46328 0.46885 Eigenvalues --- 0.47258 0.47406 0.48115 0.48200 0.48489 Eigenvalues --- 0.48890 0.49549 0.49946 0.51713 0.52850 Eigenvalues --- 0.53777 0.53962 0.56437 0.57643 0.62214 Eigenvalues --- 0.65299 0.66847 1.29380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-9.22004299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45093 0.54907 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 -0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 -0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 -0.00000 0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 -0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 -0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 -0.00000 0.00000 0.00000 2.64338 R48 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 -0.00000 0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 -0.00000 0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 -0.00000 0.00000 -0.00000 2.69662 A1 1.55971 0.00000 -0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 -0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 -0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 -0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 -0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 -0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92978 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92138 -0.00000 -0.00000 -0.00000 -0.00000 1.92138 A13 1.91147 0.00000 -0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 -0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 -0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 -0.00000 -0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 -0.00000 -0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 0.00000 -0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 -0.00000 -0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 -0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 -0.00000 -0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 0.00000 -0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 0.00000 -0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 -0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 -0.00000 -0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 -0.00000 -0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.643598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573158 2.602396 2 9 0 -3.555968 -0.942266 1.735043 3 9 0 -6.925338 -0.954862 -1.503811 4 8 0 -0.782271 0.312683 -1.216031 5 7 0 -2.180283 1.986195 0.808043 6 7 0 1.562385 -1.045276 0.237844 7 7 0 -1.971441 2.726870 -0.301231 8 7 0 -3.793180 3.458429 0.801927 9 7 0 8.655578 0.780405 -1.744305 10 6 0 -1.502348 -0.185901 -0.116565 11 6 0 -0.864621 -1.548208 0.272394 12 6 0 -1.373803 0.812793 1.053178 13 6 0 -2.968284 -0.396084 -0.486351 14 6 0 -0.773469 -2.475652 -0.936034 15 6 0 0.490712 -1.367162 0.889014 16 6 0 -3.929218 -0.766701 0.446879 17 6 0 -3.407846 -0.222478 -1.795840 18 6 0 2.654876 -0.936540 1.066532 19 6 0 -5.260994 -0.960864 0.140621 20 6 0 -4.735423 -0.407295 -2.156524 21 6 0 -3.275421 2.425741 1.441464 22 6 0 2.395062 -1.185969 2.386778 23 6 0 -5.638975 -0.773573 -1.176850 24 6 0 3.951079 -0.572953 0.484812 25 6 0 -2.963681 3.596883 -0.256576 26 6 0 5.120257 -0.544693 1.252205 27 6 0 4.025838 -0.245086 -0.872692 28 6 0 6.330433 -0.196280 0.684967 29 6 0 5.231505 0.104027 -1.451126 30 6 0 6.392600 0.130807 -0.673652 31 6 0 7.641067 0.489378 -1.264465 32 1 0 -1.520555 -1.988213 1.024425 33 1 0 -0.330055 1.111111 1.134380 34 1 0 -1.696959 0.379137 1.994464 35 1 0 -0.096416 -2.052506 -1.673589 36 1 0 -1.753602 -2.609443 -1.390729 37 1 0 -0.395701 -3.450305 -0.632506 38 1 0 -1.018350 1.250862 -1.305918 39 1 0 -2.679189 0.058503 -2.541331 40 1 0 -5.972367 -1.243654 0.900837 41 1 0 -5.069642 -0.271750 -3.174084 42 1 0 -3.644177 1.973904 2.347048 43 1 0 3.069486 -1.163958 3.225228 44 1 0 -3.084421 4.355389 -1.011575 45 1 0 5.089831 -0.802527 2.301310 46 1 0 3.122180 -0.267612 -1.463128 47 1 0 7.229056 -0.178217 1.284225 48 1 0 5.281144 0.356885 -2.500323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430260 0.000000 3 F 8.720036 4.673647 0.000000 4 O 4.523463 4.239945 6.279073 0.000000 5 N 4.942811 3.365668 6.042352 2.975224 0.000000 6 N 2.557727 5.333832 8.665043 3.074933 4.850001 7 N 5.855492 4.485499 6.288277 2.842408 1.350076 8 N 7.009350 4.504786 5.882514 4.799317 2.183792 9 N 9.330047 12.813872 15.679092 9.464186 11.197513 10 C 3.789010 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122476 6.343441 2.384345 3.809184 12 C 3.545645 2.882190 6.362572 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411107 2.823411 14 C 3.953879 4.150690 6.362441 2.802371 4.992895 15 C 1.743993 4.155950 7.803422 2.978855 4.287863 16 C 5.207843 1.352592 3.580129 3.719357 3.281410 17 C 6.196308 3.606545 3.604776 2.741573 3.628409 18 C 2.534032 6.246722 9.919047 4.310989 5.655790 19 C 6.517457 2.334446 2.339708 4.849885 4.315250 20 C 7.349438 4.101414 2.349807 4.126779 4.587612 21 C 5.786423 3.392399 5.781436 4.212255 1.339309 22 C 1.710950 5.991570 10.102472 5.032060 5.786951 23 C 7.459580 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619398 11.063314 5.107036 6.651866 25 C 6.974156 4.992116 6.161874 4.057718 2.083613 26 C 4.695260 8.698741 12.363665 6.455007 7.739545 27 C 4.961883 8.047989 10.992285 4.852514 6.805837 28 C 6.066075 9.969960 13.456658 7.379932 8.786958 29 C 6.276552 9.405642 12.202985 6.021985 7.973770 30 C 6.749781 10.292099 13.387879 7.197640 8.895628 31 C 8.172932 11.679909 14.639784 8.425330 10.148629 32 H 2.789929 2.396224 6.055697 3.295273 4.034597 33 H 3.242030 3.870875 7.397705 2.523176 2.072585 34 H 3.183083 2.295501 6.430663 3.338914 2.055196 35 H 4.383789 4.981958 6.918658 2.504770 5.178041 36 H 4.821771 3.974727 5.431140 3.084286 5.112391 37 H 3.909448 4.677909 7.044329 3.827534 5.900462 38 H 5.133285 4.527335 6.308477 0.971594 2.521832 39 H 6.389697 4.478577 4.486996 2.327945 3.896563 40 H 6.934939 2.574046 2.602669 5.817251 4.982011 41 H 8.297134 5.180765 2.588447 4.749430 5.413321 42 H 5.647108 2.981003 5.845750 4.862684 2.124070 43 H 2.443400 6.794589 11.059115 6.061458 6.582273 44 H 7.928039 5.985935 6.572191 4.656734 3.121146 45 H 4.425355 8.665451 12.604223 6.935197 7.928517 46 H 4.888332 7.435127 10.071076 3.955064 6.193059 47 H 6.764523 10.821449 14.447255 8.406760 9.666804 48 H 7.096622 9.885376 12.317138 6.198093 8.323030 6 7 8 9 10 6 N 0.000000 7 N 5.196885 0.000000 8 N 7.020230 2.251859 0.000000 9 N 7.587846 10.899758 12.985633 0.000000 10 C 3.202612 2.956075 4.401440 10.332800 0.000000 11 C 2.478809 4.453132 5.824369 10.006183 1.553662 12 C 3.569088 2.419770 3.593870 10.412274 1.543442 13 C 4.633883 3.283414 4.146973 11.750776 1.526396 14 C 2.979963 5.376276 6.881313 10.008103 2.538849 15 C 1.294650 4.923411 6.453343 8.843724 2.525640 16 C 5.502637 4.074015 4.242204 12.867475 2.558222 17 C 5.432870 3.604964 4.521719 12.105149 2.540123 18 C 1.375531 6.057570 7.807893 6.845226 4.386991 19 C 6.824594 4.961428 4.703398 14.151181 3.846314 20 C 6.767747 4.572165 4.958233 13.449886 3.829258 21 C 6.074622 2.197278 1.320427 12.458129 3.520215 22 C 2.308910 6.449965 7.897881 7.754130 4.738847 23 C 7.344030 5.144960 5.023182 14.389965 4.310597 24 C 2.447435 6.825169 8.736484 5.378926 5.500121 25 C 6.502258 1.320401 1.351911 12.047949 4.057653 26 C 3.733358 7.962944 9.781467 4.820109 6.772087 27 C 2.818189 6.717622 8.812344 4.821393 5.579971 28 C 4.863640 8.856552 10.763741 3.501653 7.873692 29 C 4.199519 7.751387 9.888033 3.502530 6.870946 30 C 5.054203 8.765581 10.816677 2.586377 7.920912 31 C 6.446896 9.916376 11.992800 1.159385 9.239899 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005846 2.714001 4.196863 9.441281 2.149738 34 H 3.967113 3.295058 3.911308 11.014282 2.193988 35 H 2.723914 5.314275 7.082701 9.199335 2.808057 36 H 4.011812 5.450752 6.766586 10.952949 2.749578 37 H 3.221145 6.383588 7.831416 10.052893 3.485283 38 H 3.783602 2.023951 4.125051 9.695277 1.926941 39 H 5.189710 3.555156 4.896717 11.385663 2.706321 40 H 7.566466 5.763457 5.183457 15.002345 4.704787 41 H 7.498225 5.181105 5.599308 13.839543 4.699082 42 H 6.377498 3.221550 2.147887 13.017203 3.914278 43 H 3.348119 7.279107 8.621776 7.725363 5.746812 44 H 7.233328 2.096517 2.143750 12.294103 4.891554 45 H 4.093860 8.312125 9.965530 5.620251 7.048630 46 H 2.435370 6.021785 8.175332 5.638785 4.817278 47 H 5.827338 9.777645 11.616690 3.482229 8.843059 48 H 4.826259 7.940580 10.142375 3.483926 7.210595 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056800 0.000000 15 C 1.499975 2.873251 3.846982 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846000 4.482390 17 C 3.535979 3.650482 1.392163 3.571555 4.870061 18 C 3.659461 4.392107 5.858623 4.258250 2.213720 19 C 4.437390 4.369081 2.443070 4.857123 5.814403 20 C 4.710035 4.805339 2.431540 4.633009 6.124469 21 C 4.792801 2.523592 3.431253 5.994656 5.373553 22 C 3.902226 4.469663 6.135492 4.769062 2.429543 23 C 5.049240 5.067669 2.784220 5.160253 6.495630 24 C 4.918049 5.531519 6.989422 5.287762 3.573274 25 C 5.581919 3.463282 3.999576 6.491099 6.155238 26 C 6.147019 6.637409 8.274609 6.576702 4.716042 27 C 5.189021 5.829598 7.006411 5.292710 4.106066 28 C 7.332580 7.778758 9.374329 7.634698 5.959442 29 C 6.546996 7.099577 8.271484 6.555897 5.487784 30 C 7.508751 7.985240 9.377571 7.629876 6.286344 31 C 8.880339 9.313644 10.674635 8.927693 7.694920 32 H 1.090598 2.804995 2.629303 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165105 2.622156 34 H 2.715321 1.085590 2.893385 4.194099 3.009565 35 H 2.152047 4.156551 3.521490 1.086941 2.716864 36 H 2.163905 4.222396 2.681848 1.088718 3.431826 37 H 2.157940 4.687453 3.995974 1.088480 2.727679 38 H 3.217063 2.425611 2.680740 3.752824 3.734842 39 H 3.713654 3.897881 2.124422 3.553968 4.883447 40 H 5.155265 5.039739 3.415726 5.649819 6.464269 41 H 5.584779 5.718846 3.413953 5.321950 6.973251 42 H 4.943216 2.859524 3.755239 6.230420 5.512340 43 H 4.933971 5.326177 7.128822 5.814202 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334670 6.778323 8.536361 6.903480 4.844099 46 H 4.532830 5.264308 6.169631 4.508808 3.696784 47 H 8.270930 8.662833 10.352205 8.616738 6.853836 48 H 7.006266 7.558012 8.525028 6.865027 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742378 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407101 4.184582 6.827439 4.135672 4.806580 22 C 6.628387 7.217781 1.368491 7.981923 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882770 7.712198 1.466539 9.226659 9.080716 25 C 4.524155 4.141755 7.339668 5.119421 4.773082 26 C 9.087951 9.062172 2.503222 10.448885 10.429417 27 C 8.080611 7.490819 2.473507 9.369332 8.856310 28 C 10.278255 10.049337 3.768726 11.629363 11.426800 29 C 9.395714 8.652389 3.749720 10.665842 10.004933 30 C 10.421182 9.870809 4.258879 11.732904 11.239277 31 C 11.763416 11.084566 5.685850 13.059121 12.440952 32 H 2.761758 3.825386 4.306044 3.978371 4.790940 33 H 4.117379 4.453925 3.620399 5.440110 5.704635 34 H 2.948042 4.201842 4.640100 4.234936 5.203983 35 H 4.565091 3.785436 4.040205 5.581748 4.945739 36 H 3.392021 2.932276 5.317087 4.167091 3.785123 37 H 4.566459 4.565659 4.302530 5.519612 5.515046 38 H 3.951711 2.849640 4.889360 4.998423 4.158082 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634298 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347059 4.695046 7.056095 4.011892 5.209902 43 H 7.540484 8.249445 2.209884 8.885547 9.510646 44 H 5.392270 4.655806 8.078525 5.858973 5.169126 45 H 9.207793 9.451646 2.733430 10.575123 10.796486 46 H 7.322529 6.538652 2.658011 8.563306 7.889374 47 H 11.205113 11.073954 4.641720 12.566691 12.451505 48 H 9.735462 8.736733 4.614400 10.947498 10.051555 21 22 23 24 25 21 C 0.000000 22 C 6.789142 0.000000 23 C 4.762096 8.798595 0.000000 24 C 7.882236 2.532677 9.735015 0.000000 25 C 2.086167 7.653700 5.206245 8.108705 0.000000 26 C 8.907677 3.020791 11.032397 1.398810 9.207558 27 C 8.111536 3.764151 9.684029 1.398536 7.999606 28 C 9.985976 4.400317 12.127092 2.417286 10.082418 29 C 9.280368 4.943582 10.909297 2.417778 8.988219 30 C 10.159284 5.203887 12.076005 2.792551 9.986372 31 C 11.412330 6.607491 13.340249 4.219542 11.096536 32 H 4.768277 4.222755 4.825178 5.677405 5.909050 33 H 3.240020 3.777743 6.089208 4.646087 3.879408 34 H 2.643093 4.398647 5.188976 5.923331 4.126216 35 H 6.313820 4.841997 5.709850 4.819750 6.491898 36 H 5.974138 5.788545 4.302591 6.341004 6.424101 37 H 6.864551 4.693789 5.912118 5.331234 7.509908 38 H 3.744705 5.587981 5.046303 5.588223 3.223236 39 H 4.671398 7.182130 3.363702 7.315513 4.221513 40 H 4.585875 8.498542 2.156134 9.954783 5.815719 41 H 5.639057 9.353117 2.136565 9.739182 5.283299 42 H 1.077135 6.816068 4.893434 8.224495 3.142609 43 H 7.505038 1.076257 9.765653 2.938771 8.437278 44 H 3.126886 8.501775 5.732304 8.719288 1.077002 45 H 9.007691 2.723254 11.278552 2.156183 9.526628 46 H 7.524633 4.024160 8.780421 2.138874 7.309432 47 H 10.823556 5.059514 13.114785 3.397059 10.978039 48 H 9.645343 5.881634 11.057961 3.397750 9.138333 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799707 6.115555 8.060042 7.489736 8.366106 33 H 5.697497 4.984116 6.802452 6.215305 7.030225 34 H 6.919454 6.431223 8.153828 7.742828 8.521823 35 H 6.168261 4.571780 7.093148 5.752118 6.919108 36 H 7.648413 6.265817 8.688124 7.493883 8.624602 37 H 6.513103 5.466363 7.587180 6.705883 7.675095 38 H 6.888433 5.279145 7.749997 6.355864 7.521732 39 H 8.694028 6.916206 9.573255 7.985594 9.262333 40 H 11.120176 10.203266 12.349190 11.527130 12.540357 41 H 11.113082 9.382157 12.035767 10.451002 11.738705 42 H 9.184624 8.609284 10.342392 9.833631 10.642299 43 H 2.912383 4.307190 4.245363 5.305695 5.284011 44 H 9.821010 8.469913 10.594122 9.349968 10.381483 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140646 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347443 3.321925 0.000000 34 H 9.890981 2.564457 1.773120 0.000000 35 H 8.154582 3.051489 4.236479 4.682866 0.000000 36 H 9.893353 2.504637 4.716480 4.516010 1.771004 37 H 8.972743 2.479603 4.892107 4.822745 1.768409 38 H 8.692933 4.021730 2.539357 3.480365 3.449259 39 H 10.407869 4.271544 4.487456 4.651990 3.446746 40 H 13.893075 4.515337 6.118426 4.701977 6.465966 41 H 12.875873 5.759317 6.552774 6.205847 5.491408 42 H 11.941675 4.685880 3.632957 2.541507 6.705528 43 H 6.617418 5.156686 4.593959 5.158964 5.900073 44 H 11.403775 6.843409 4.766234 5.174157 7.101236 45 H 4.570839 6.836190 5.865058 6.895723 6.652776 46 H 4.586158 5.541063 4.534959 5.966349 3.686393 47 H 2.666694 8.938640 7.669745 8.971556 8.119370 48 H 2.667235 8.011644 6.727962 8.300453 5.950361 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930616 4.789797 0.000000 39 H 3.049350 4.601051 2.388797 0.000000 40 H 4.991457 6.190287 5.969478 4.938538 0.000000 41 H 4.431850 6.197464 4.713954 2.494737 4.285381 42 H 6.209051 6.989448 4.556525 5.338183 4.226661 43 H 6.830715 5.667187 6.563006 8.233764 9.336179 44 H 7.100966 8.264488 3.740771 4.579038 6.583831 45 H 7.983024 6.760848 7.385010 9.195119 11.159218 46 H 5.409497 4.816114 4.412988 5.909717 9.447316 47 H 9.682685 8.515711 8.761896 10.623758 13.249895 48 H 7.714787 7.085902 6.473748 7.966028 11.864700 41 42 43 44 45 41 H 0.000000 42 H 6.128442 0.000000 43 H 10.391950 7.462617 0.000000 44 H 5.479777 4.155134 9.288931 0.000000 45 H 11.553206 9.164801 2.250790 10.217519 0.000000 46 H 8.368592 8.082414 4.773563 7.752285 4.281213 47 H 13.082173 11.135009 4.694806 11.497482 2.449593 48 H 10.391723 10.284605 6.323475 9.390797 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897526 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1209592087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0811366286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2265. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1346 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 807 237. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003359 -0.000002125 2 9 0.000000389 -0.000003614 -0.000000927 3 9 0.000000206 -0.000000251 -0.000000788 4 8 -0.000000247 0.000001435 0.000000632 5 7 -0.000000528 -0.000001769 0.000002807 6 7 0.000000307 0.000000179 -0.000001404 7 7 -0.000001083 -0.000000254 0.000004167 8 7 -0.000001318 -0.000002281 0.000005127 9 7 -0.000000295 0.000005372 0.000000685 10 6 0.000000022 -0.000000345 -0.000000019 11 6 0.000000514 -0.000000644 -0.000001951 12 6 -0.000000268 -0.000001889 0.000001358 13 6 0.000000080 -0.000000330 -0.000000278 14 6 0.000000748 0.000001030 -0.000003252 15 6 0.000000419 -0.000001095 -0.000001775 16 6 0.000000264 -0.000001934 -0.000000753 17 6 -0.000000051 0.000001333 0.000000053 18 6 0.000000406 -0.000000571 -0.000001265 19 6 0.000000281 -0.000001973 -0.000000894 20 6 -0.000000010 0.000001391 -0.000000146 21 6 -0.000000729 -0.000003209 0.000003752 22 6 0.000000509 -0.000002519 -0.000001653 23 6 0.000000161 -0.000000266 -0.000000634 24 6 0.000000201 0.000000654 -0.000000864 25 6 -0.000001047 -0.000000772 0.000005260 26 6 0.000000259 -0.000000018 -0.000000943 27 6 0.000000010 0.000002582 -0.000000434 28 6 0.000000086 0.000001205 -0.000000657 29 6 -0.000000000 0.000003805 0.000000063 30 6 0.000000024 0.000003119 -0.000000061 31 6 -0.000000663 0.000004211 0.000000570 32 1 0.000000700 -0.000001937 -0.000002540 33 1 -0.000000374 -0.000001699 0.000001701 34 1 -0.000000043 -0.000003348 0.000000765 35 1 0.000000564 0.000002286 -0.000002704 36 1 0.000000772 0.000001336 -0.000003382 37 1 0.000001095 0.000000740 -0.000004629 38 1 -0.000000511 0.000001458 0.000001934 39 1 -0.000000210 0.000002612 0.000000381 40 1 0.000000431 -0.000003266 -0.000001244 41 1 -0.000000122 0.000002691 0.000000054 42 1 -0.000000610 -0.000004514 0.000003148 43 1 0.000000541 -0.000003443 -0.000001654 44 1 -0.000001581 0.000000377 0.000006367 45 1 0.000000364 -0.000001513 -0.000001264 46 1 -0.000000047 0.000003106 -0.000000409 47 1 0.000000059 0.000000619 -0.000000535 48 1 -0.000000320 0.000005271 0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006367 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 0.000000331 RMS 0.000000050 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= -3.73D-11 DEPred=-2.64D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00113 0.00249 0.00310 0.00376 0.00634 Eigenvalues --- 0.00750 0.00990 0.01371 0.01499 0.01601 Eigenvalues --- 0.01821 0.01893 0.01941 0.02115 0.02122 Eigenvalues --- 0.02180 0.02185 0.02202 0.02229 0.02237 Eigenvalues --- 0.02241 0.02244 0.02256 0.02288 0.02298 Eigenvalues --- 0.02316 0.02319 0.02328 0.02337 0.02471 Eigenvalues --- 0.02528 0.02554 0.03185 0.03287 0.04004 Eigenvalues --- 0.04659 0.04923 0.05209 0.05604 0.05673 Eigenvalues --- 0.05753 0.05806 0.06020 0.06449 0.06605 Eigenvalues --- 0.07788 0.08300 0.08696 0.09384 0.12437 Eigenvalues --- 0.14821 0.15377 0.15625 0.15973 0.15993 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16019 Eigenvalues --- 0.16032 0.16057 0.16142 0.16695 0.17382 Eigenvalues --- 0.18644 0.19503 0.21082 0.21956 0.22249 Eigenvalues --- 0.22806 0.23056 0.23261 0.24046 0.24154 Eigenvalues --- 0.24405 0.24763 0.24921 0.25067 0.25129 Eigenvalues --- 0.25312 0.25911 0.26078 0.27281 0.27857 Eigenvalues --- 0.29046 0.29400 0.29809 0.31501 0.32165 Eigenvalues --- 0.32917 0.33390 0.34173 0.34894 0.34958 Eigenvalues --- 0.35046 0.35072 0.35380 0.35477 0.35931 Eigenvalues --- 0.35942 0.35987 0.35999 0.36050 0.36119 Eigenvalues --- 0.36149 0.36273 0.36494 0.36564 0.36604 Eigenvalues --- 0.37612 0.41795 0.42691 0.42984 0.43476 Eigenvalues --- 0.43878 0.45360 0.45944 0.46383 0.46715 Eigenvalues --- 0.47225 0.47397 0.48033 0.48179 0.48486 Eigenvalues --- 0.48963 0.49556 0.49990 0.51746 0.52773 Eigenvalues --- 0.53746 0.53996 0.56460 0.57641 0.62117 Eigenvalues --- 0.65331 0.66837 1.29429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-4.16445121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59777 0.40223 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 -0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 -0.00000 0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 -0.00000 0.00000 -0.00000 2.49520 R13 2.49524 0.00000 -0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 -0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 -0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 -0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 -0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 -0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 -0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.274731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573170 2.602397 2 9 0 -3.555967 -0.942254 1.735047 3 9 0 -6.925340 -0.954858 -1.503802 4 8 0 -0.782270 0.312672 -1.216036 5 7 0 -2.180274 1.986196 0.808034 6 7 0 1.562383 -1.045278 0.237847 7 7 0 -1.971431 2.726866 -0.301244 8 7 0 -3.793167 3.458433 0.801913 9 7 0 8.655568 0.780430 -1.744300 10 6 0 -1.502347 -0.185905 -0.116567 11 6 0 -0.864623 -1.548212 0.272397 12 6 0 -1.373797 0.812793 1.053172 13 6 0 -2.968283 -0.396086 -0.486350 14 6 0 -0.773473 -2.475661 -0.936028 15 6 0 0.490710 -1.367168 0.889016 16 6 0 -3.929218 -0.766695 0.446883 17 6 0 -3.407847 -0.222486 -1.795840 18 6 0 2.654874 -0.936545 1.066535 19 6 0 -5.260995 -0.960856 0.140627 20 6 0 -4.735424 -0.407302 -2.156521 21 6 0 -3.275411 2.425746 1.441453 22 6 0 2.395062 -1.185979 2.386780 23 6 0 -5.638977 -0.773571 -1.176844 24 6 0 3.951076 -0.572953 0.484815 25 6 0 -2.963669 3.596882 -0.256590 26 6 0 5.120259 -0.544717 1.252202 27 6 0 4.025828 -0.245058 -0.872683 28 6 0 6.330433 -0.196297 0.684964 29 6 0 5.231494 0.104062 -1.451116 30 6 0 6.392593 0.130819 -0.673648 31 6 0 7.641059 0.489398 -1.264461 32 1 0 -1.520558 -1.988213 1.024429 33 1 0 -0.330048 1.111108 1.134370 34 1 0 -1.696952 0.379141 1.994460 35 1 0 -0.096418 -2.052519 -1.673584 36 1 0 -1.753605 -2.609451 -1.390723 37 1 0 -0.395707 -3.450314 -0.632497 38 1 0 -1.018346 1.250852 -1.305927 39 1 0 -2.679189 0.058488 -2.541333 40 1 0 -5.972368 -1.243639 0.900847 41 1 0 -5.069645 -0.271761 -3.174081 42 1 0 -3.644168 1.973913 2.347038 43 1 0 3.069486 -1.163970 3.225230 44 1 0 -3.084407 4.355385 -1.011592 45 1 0 5.089838 -0.802575 2.301300 46 1 0 3.122166 -0.267566 -1.463114 47 1 0 7.229060 -0.178253 1.284217 48 1 0 5.281127 0.356943 -2.500308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430261 0.000000 3 F 8.720036 4.673647 0.000000 4 O 4.523468 4.239944 6.279073 0.000000 5 N 4.942819 3.365665 6.042353 2.975224 0.000000 6 N 2.557727 5.333829 8.665042 3.074931 4.849993 7 N 5.855501 4.485497 6.288279 2.842408 1.350076 8 N 7.009358 4.504781 5.882513 4.799316 2.183792 9 N 9.330046 12.813863 15.679086 9.464176 11.197488 10 C 3.789014 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122477 6.343441 2.384346 3.809184 12 C 3.545652 2.882188 6.362573 2.397776 1.444774 13 C 4.969490 2.361838 4.123801 2.411107 2.823412 14 C 3.953876 4.150693 6.362443 2.802370 4.992895 15 C 1.743993 4.155949 7.803421 2.978856 4.287862 16 C 5.207844 1.352592 3.580129 3.719357 3.281409 17 C 6.196310 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246719 9.919046 4.310990 5.655784 19 C 6.517457 2.334446 2.339708 4.849885 4.315250 20 C 7.349439 4.101414 2.349807 4.126779 4.587615 21 C 5.786430 3.392394 5.781435 4.212254 1.339309 22 C 1.710950 5.991569 10.102472 5.032064 5.786953 23 C 7.459580 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619394 11.063312 5.107033 6.651854 25 C 6.974164 4.992113 6.161876 4.057718 2.083613 26 C 4.695260 8.698740 12.363666 6.455010 7.739547 27 C 4.961882 8.047979 10.992280 4.852500 6.805807 28 C 6.066075 9.969957 13.456658 7.379932 8.786954 29 C 6.276551 9.405631 12.202979 6.021971 7.973738 30 C 6.749781 10.292092 13.387875 7.197632 8.895608 31 C 8.172932 11.679900 14.639779 8.425321 10.148606 32 H 2.789929 2.396226 6.055695 3.295273 4.034598 33 H 3.242039 3.870874 7.397706 2.523175 2.072585 34 H 3.183089 2.295500 6.430664 3.338914 2.055196 35 H 4.383786 4.981961 6.918661 2.504770 5.178040 36 H 4.821769 3.974732 5.431142 3.084284 5.112392 37 H 3.909442 4.677913 7.044330 3.827534 5.900462 38 H 5.133292 4.527334 6.308477 0.971594 2.521832 39 H 6.389699 4.478577 4.486996 2.327944 3.896566 40 H 6.934939 2.574046 2.602669 5.817251 4.982010 41 H 8.297135 5.180765 2.588447 4.749430 5.413324 42 H 5.647115 2.980997 5.845747 4.862683 2.124070 43 H 2.443400 6.794588 11.059114 6.061463 6.582276 44 H 7.928048 5.985932 6.572193 4.656733 3.121146 45 H 4.425356 8.665454 12.604225 6.935206 7.928532 46 H 4.888330 7.435113 10.071068 3.955040 6.193014 47 H 6.764524 10.821449 14.447256 8.406763 9.666806 48 H 7.096621 9.885362 12.317130 6.198072 8.322986 6 7 8 9 10 6 N 0.000000 7 N 5.196877 0.000000 8 N 7.020221 2.251859 0.000000 9 N 7.587845 10.899730 12.985604 0.000000 10 C 3.202608 2.956076 4.401439 10.332790 0.000000 11 C 2.478809 4.453132 5.824368 10.006182 1.553662 12 C 3.569080 2.419770 3.593870 10.412255 1.543442 13 C 4.633880 3.283415 4.146972 11.750768 1.526396 14 C 2.979966 5.376276 6.881313 10.008108 2.538849 15 C 1.294650 4.923411 6.453342 8.843723 2.525640 16 C 5.502635 4.074015 4.242201 12.867467 2.558221 17 C 5.432868 3.604967 4.521720 12.105142 2.540123 18 C 1.375530 6.057565 7.807887 6.845226 4.386990 19 C 6.824592 4.961429 4.703396 14.151174 3.846314 20 C 6.767746 4.572168 4.958234 13.449881 3.829258 21 C 6.074613 2.197277 1.320427 12.458103 3.520214 22 C 2.308910 6.449968 7.897883 7.754129 4.738849 23 C 7.344029 5.144962 5.023181 14.389959 4.310597 24 C 2.447435 6.825158 8.736472 5.378926 5.500117 25 C 6.502251 1.320401 1.351911 12.047918 4.057653 26 C 3.733357 7.962946 9.781469 4.820109 6.772088 27 C 2.818189 6.717588 8.812310 4.821393 5.579958 28 C 4.863639 8.856547 10.763736 3.501652 7.873691 29 C 4.199518 7.751351 9.887996 3.502529 6.870933 30 C 5.054202 8.765560 10.816654 2.586377 7.920905 31 C 6.446895 9.916350 11.992773 1.159385 9.239890 32 H 3.318488 4.918604 5.905948 10.903430 2.133194 33 H 3.005836 2.714001 4.196863 9.441259 2.149738 34 H 3.967105 3.295058 3.911308 11.014264 2.193989 35 H 2.723917 5.314275 7.082700 9.199340 2.808057 36 H 4.011815 5.450752 6.766586 10.952954 2.749578 37 H 3.221151 6.383588 7.831415 10.052904 3.485283 38 H 3.783598 2.023951 4.125050 9.695260 1.926942 39 H 5.189709 3.555160 4.896720 11.385657 2.706321 40 H 7.566464 5.763456 5.183453 15.002338 4.704786 41 H 7.498225 5.181109 5.599310 13.839539 4.699082 42 H 6.377490 3.221550 2.147886 13.017179 3.914277 43 H 3.348119 7.279111 8.621780 7.725363 5.746814 44 H 7.233320 2.096517 2.143750 12.294071 4.891554 45 H 4.093859 8.312142 9.965548 5.620250 7.048636 46 H 2.435370 6.021736 8.175283 5.638785 4.817259 47 H 5.827336 9.777649 11.616695 3.482228 8.843060 48 H 4.826259 7.940530 10.142324 3.483925 7.210578 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056801 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846002 4.482389 17 C 3.535978 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392101 5.858622 4.258251 2.213720 19 C 4.437390 4.369081 2.443070 4.857126 5.814403 20 C 4.710034 4.805340 2.431539 4.633009 6.124469 21 C 4.792800 2.523592 3.431252 5.994656 5.373551 22 C 3.902227 4.469664 6.135493 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160255 6.495629 24 C 4.918049 5.531509 6.989419 5.287764 3.573274 25 C 5.581919 3.463282 3.999576 6.491099 6.155237 26 C 6.147018 6.637410 8.274610 6.576699 4.716042 27 C 5.189020 5.829573 7.006401 5.292721 4.106066 28 C 7.332579 7.778753 9.374328 7.634697 5.959442 29 C 6.546996 7.099551 8.271473 6.555907 5.487784 30 C 7.508750 7.985224 9.377564 7.629881 6.286343 31 C 8.880338 9.313626 10.674628 8.927697 7.694920 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165103 2.622154 34 H 2.715320 1.085590 2.893386 4.194099 3.009562 35 H 2.152047 4.156550 3.521492 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727679 38 H 3.217063 2.425610 2.680740 3.752823 3.734843 39 H 3.713652 3.897882 2.124422 3.553965 4.883447 40 H 5.155266 5.039738 3.415726 5.649822 6.464269 41 H 5.584778 5.718847 3.413953 5.321949 6.973250 42 H 4.943215 2.859524 3.755237 6.230419 5.512337 43 H 4.933971 5.326179 7.128823 5.814201 3.485580 44 H 6.436500 4.442904 4.781825 7.211748 7.010092 45 H 6.334669 6.778334 8.536366 6.903472 4.844098 46 H 4.532829 5.264272 6.169616 4.508825 3.696783 47 H 8.270929 8.662834 10.352206 8.616734 6.853836 48 H 7.006266 7.557978 8.525014 6.865042 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742378 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407098 4.184583 6.827433 4.135670 4.806580 22 C 6.628387 7.217782 1.368491 7.981922 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882767 7.712195 1.466539 9.226656 9.080715 25 C 4.524154 4.141758 7.339663 5.119420 4.773085 26 C 9.087951 9.062173 2.503222 10.448885 10.429418 27 C 8.080602 7.490811 2.473506 9.369324 8.856303 28 C 10.278253 10.049337 3.768726 11.629362 11.426800 29 C 9.395705 8.652380 3.749720 10.665834 10.004926 30 C 10.421176 9.870804 4.258878 11.732898 11.239273 31 C 11.763408 11.084559 5.685850 13.059115 12.440947 32 H 2.761758 3.825384 4.306044 3.978370 4.790938 33 H 4.117379 4.453925 3.620393 5.440110 5.704636 34 H 2.948042 4.201844 4.640093 4.234937 5.203984 35 H 4.565094 3.785437 4.040205 5.581751 4.945740 36 H 3.392025 2.932275 5.317088 4.167095 3.785122 37 H 4.566462 4.565658 4.302533 5.519615 5.515045 38 H 3.951710 2.849641 4.889358 4.998423 4.158083 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634296 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347055 4.695046 7.056089 4.011888 5.209901 43 H 7.540484 8.249446 2.209884 8.885546 9.510647 44 H 5.392269 4.655810 8.078520 5.858973 5.169130 45 H 9.207797 9.451651 2.733430 10.575126 10.796489 46 H 7.322516 6.538640 2.658010 8.563295 7.889364 47 H 11.205113 11.073955 4.641720 12.566691 12.451506 48 H 9.735449 8.736721 4.614400 10.947487 10.051545 21 22 23 24 25 21 C 0.000000 22 C 6.789143 0.000000 23 C 4.762096 8.798595 0.000000 24 C 7.882225 2.532677 9.735013 0.000000 25 C 2.086167 7.653702 5.206246 8.108693 0.000000 26 C 8.907678 3.020792 11.032397 1.398810 9.207561 27 C 8.111505 3.764151 9.684023 1.398536 7.999571 28 C 9.985971 4.400318 12.127092 2.417286 10.082413 29 C 9.280334 4.943582 10.909290 2.417778 8.988180 30 C 10.159264 5.203887 12.076001 2.792550 9.986349 31 C 11.412306 6.607490 13.340244 4.219541 11.096509 32 H 4.768276 4.222755 4.825176 5.677405 5.909050 33 H 3.240021 3.777746 6.089208 4.646074 3.879407 34 H 2.643093 4.398646 5.188977 5.923321 4.126216 35 H 6.313819 4.841995 5.709853 4.819752 6.491898 36 H 5.974138 5.788544 4.302593 6.341006 6.424102 37 H 6.864550 4.693787 5.912119 5.331239 7.509907 38 H 3.744704 5.587985 5.046303 5.588217 3.223235 39 H 4.671399 7.182132 3.363702 7.315511 4.221517 40 H 4.585872 8.498541 2.156133 9.954779 5.815718 41 H 5.639058 9.353118 2.136565 9.739180 5.283303 42 H 1.077135 6.816069 4.893432 8.224484 3.142609 43 H 7.505040 1.076257 9.765653 2.938771 8.437282 44 H 3.126886 8.501778 5.732306 8.719276 1.077002 45 H 9.007707 2.723256 11.278555 2.156183 9.526647 46 H 7.524589 4.024158 8.780411 2.138874 7.309381 47 H 10.823559 5.059515 13.114785 3.397059 10.978044 48 H 9.645298 5.881633 11.057952 3.397750 9.138279 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799707 6.115556 8.060042 7.489736 8.366106 33 H 5.697498 4.984085 6.802447 6.215274 7.030206 34 H 6.919452 6.431201 8.153822 7.742805 8.521807 35 H 6.168258 4.571791 7.093146 5.752128 6.919111 36 H 7.648411 6.265826 8.688122 7.493892 8.624606 37 H 6.513099 5.466382 7.587180 6.705902 7.675105 38 H 6.888436 5.279123 7.749996 6.355841 7.521720 39 H 8.694030 6.916198 9.573255 7.985585 9.262328 40 H 11.120176 10.203259 12.349188 11.527122 12.540352 41 H 11.113083 9.382152 12.035767 10.450996 11.738702 42 H 9.184625 8.609255 10.342387 9.833600 10.642279 43 H 2.912385 4.307189 4.245365 5.305694 5.284011 44 H 9.821013 8.469877 10.594118 9.349928 10.381459 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079686 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347422 3.321926 0.000000 34 H 9.890963 2.564458 1.773120 0.000000 35 H 8.154585 3.051489 4.236476 4.682866 0.000000 36 H 9.893357 2.504637 4.716479 4.516012 1.771004 37 H 8.972754 2.479603 4.892106 4.822745 1.768409 38 H 8.692918 4.021730 2.539356 3.480364 3.449258 39 H 10.407863 4.271542 4.487457 4.651992 3.446745 40 H 13.893068 4.515337 6.118426 4.701977 6.465970 41 H 12.875868 5.759315 6.552775 6.205848 5.491409 42 H 11.941652 4.685878 3.632958 2.541507 6.705527 43 H 6.617418 5.156686 4.593963 5.158964 5.900071 44 H 11.403746 6.843409 4.766234 5.174157 7.101236 45 H 4.570839 6.836189 5.865072 6.895732 6.652767 46 H 4.586158 5.541064 4.534915 5.966318 3.686413 47 H 2.666694 8.938639 7.669747 8.971556 8.119365 48 H 2.667234 8.011645 6.727922 8.300423 5.950376 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930615 4.789796 0.000000 39 H 3.049346 4.601048 2.388799 0.000000 40 H 4.991462 6.190291 5.969477 4.938538 0.000000 41 H 4.431848 6.197463 4.713955 2.494737 4.285381 42 H 6.209051 6.989447 4.556524 5.338184 4.226656 43 H 6.830713 5.667185 6.563011 8.233766 9.336178 44 H 7.100966 8.264488 3.740771 4.579043 6.583829 45 H 7.983017 6.760835 7.385022 9.195124 11.159220 46 H 5.409512 4.816144 4.412952 5.909703 9.447305 47 H 9.682681 8.515706 8.761900 10.623760 13.249895 48 H 7.714800 7.085928 6.473715 7.966016 11.864690 41 42 43 44 45 41 H 0.000000 42 H 6.128442 0.000000 43 H 10.391952 7.462618 0.000000 44 H 5.479782 4.155134 9.288936 0.000000 45 H 11.553209 9.164815 2.250794 10.217538 0.000000 46 H 8.368584 8.082374 4.773561 7.752232 4.281213 47 H 13.082175 11.135012 4.694808 11.497487 2.449593 48 H 10.391714 10.284564 6.323473 9.390739 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1213991861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0815766026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000650 -0.000003378 -0.000002063 2 9 0.000000392 -0.000003621 -0.000000964 3 9 0.000000229 -0.000000248 -0.000000783 4 8 -0.000000199 0.000001398 0.000000620 5 7 -0.000000619 -0.000001942 0.000003012 6 7 0.000000355 0.000000183 -0.000001393 7 7 -0.000000912 -0.000000203 0.000004021 8 7 -0.000001076 -0.000002371 0.000005103 9 7 -0.000000385 0.000005332 0.000000731 10 6 0.000000061 -0.000000328 -0.000000061 11 6 0.000000499 -0.000000684 -0.000001931 12 6 -0.000000243 -0.000001929 0.000001324 13 6 0.000000088 -0.000000322 -0.000000215 14 6 0.000000744 0.000001019 -0.000003255 15 6 0.000000469 -0.000001045 -0.000001801 16 6 0.000000211 -0.000001962 -0.000000678 17 6 -0.000000090 0.000001348 -0.000000019 18 6 0.000000356 -0.000000586 -0.000001304 19 6 0.000000313 -0.000001972 -0.000000901 20 6 -0.000000030 0.000001396 -0.000000147 21 6 -0.000000840 -0.000003036 0.000003690 22 6 0.000000505 -0.000002484 -0.000001683 23 6 0.000000148 -0.000000275 -0.000000632 24 6 0.000000168 0.000000649 -0.000000862 25 6 -0.000001399 -0.000000650 0.000005353 26 6 0.000000191 -0.000000006 -0.000000890 27 6 -0.000000022 0.000002547 -0.000000424 28 6 0.000000074 0.000001180 -0.000000403 29 6 -0.000000232 0.000003751 -0.000000064 30 6 -0.000000119 0.000003076 -0.000000029 31 6 -0.000000183 0.000004361 0.000000341 32 1 0.000000692 -0.000001934 -0.000002545 33 1 -0.000000338 -0.000001686 0.000001710 34 1 -0.000000061 -0.000003357 0.000000780 35 1 0.000000573 0.000002291 -0.000002713 36 1 0.000000766 0.000001336 -0.000003385 37 1 0.000001091 0.000000747 -0.000004626 38 1 -0.000000546 0.000001470 0.000001945 39 1 -0.000000195 0.000002633 0.000000373 40 1 0.000000435 -0.000003273 -0.000001250 41 1 -0.000000116 0.000002697 0.000000054 42 1 -0.000000563 -0.000004508 0.000003108 43 1 0.000000540 -0.000003447 -0.000001649 44 1 -0.000001540 0.000000330 0.000006378 45 1 0.000000363 -0.000001449 -0.000001263 46 1 -0.000000013 0.000003053 -0.000000412 47 1 0.000000100 0.000000680 -0.000000505 48 1 -0.000000289 0.000005220 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006378 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000041 Search for a local minimum. Step number 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= 1.82D-11 DEPred=-1.27D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00122 0.00207 0.00286 0.00367 0.00636 Eigenvalues --- 0.00749 0.00990 0.01356 0.01470 0.01599 Eigenvalues --- 0.01815 0.01888 0.01940 0.02114 0.02122 Eigenvalues --- 0.02180 0.02187 0.02202 0.02228 0.02237 Eigenvalues --- 0.02241 0.02247 0.02256 0.02287 0.02302 Eigenvalues --- 0.02316 0.02319 0.02324 0.02335 0.02473 Eigenvalues --- 0.02520 0.02551 0.03192 0.03288 0.04025 Eigenvalues --- 0.04797 0.04920 0.05224 0.05609 0.05667 Eigenvalues --- 0.05742 0.05760 0.06001 0.06515 0.06605 Eigenvalues --- 0.07830 0.08299 0.08666 0.09394 0.12476 Eigenvalues --- 0.14796 0.15399 0.15632 0.15982 0.15992 Eigenvalues --- 0.16001 0.16004 0.16006 0.16014 0.16026 Eigenvalues --- 0.16038 0.16060 0.16140 0.16743 0.17377 Eigenvalues --- 0.18634 0.19639 0.21297 0.21981 0.22297 Eigenvalues --- 0.22869 0.23076 0.23345 0.24065 0.24230 Eigenvalues --- 0.24422 0.24755 0.24931 0.25041 0.25131 Eigenvalues --- 0.25282 0.25904 0.26099 0.27357 0.27901 Eigenvalues --- 0.29065 0.29501 0.29795 0.31612 0.32215 Eigenvalues --- 0.32898 0.33503 0.34190 0.34946 0.34971 Eigenvalues --- 0.35061 0.35078 0.35403 0.35494 0.35935 Eigenvalues --- 0.35955 0.35991 0.36016 0.36055 0.36134 Eigenvalues --- 0.36161 0.36276 0.36489 0.36588 0.36594 Eigenvalues --- 0.37730 0.41786 0.42732 0.42994 0.43475 Eigenvalues --- 0.43856 0.45329 0.46089 0.46389 0.47090 Eigenvalues --- 0.47238 0.47417 0.48176 0.48196 0.48520 Eigenvalues --- 0.48936 0.49565 0.50280 0.51737 0.52894 Eigenvalues --- 0.53760 0.54039 0.56510 0.57669 0.62227 Eigenvalues --- 0.65313 0.66938 1.29437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.43124637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45096 0.54904 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 -0.00000 0.00000 -0.00000 3.23323 R3 2.55603 0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 -0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 -0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 -0.00000 0.00000 -0.00000 2.55474 R15 2.19092 0.00000 -0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 -0.00000 0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 -0.00000 0.00000 0.00000 2.05402 R27 2.05738 0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 -0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 -0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 -0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 -0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 -0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 -0.00000 0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 -0.00000 0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 -0.00000 0.00000 2.61172 R46 2.04031 -0.00000 -0.00000 0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 -0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 -0.00000 0.00000 2.64111 R50 2.04162 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1.85409 A18 1.92294 0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 -0.00000 -0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 -0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 -0.00000 -0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 -0.00000 0.00000 0.00000 1.88114 A24 1.88989 -0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 -0.00000 -0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 0.00000 -0.00000 0.00000 -0.00000 1.90732 A27 2.13893 0.00000 -0.00000 0.00000 -0.00000 2.13893 A28 2.11056 -0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 0.00000 -0.00000 0.00000 -0.00000 1.93011 A32 1.92208 0.00000 -0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 -0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 -0.00000 0.00000 1.89533 A36 1.98668 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2.07280 -0.00000 0.00000 0.00000 0.00000 2.07280 A74 2.10196 -0.00000 -0.00000 0.00000 -0.00000 2.10196 A75 2.09072 -0.00000 -0.00000 0.00000 -0.00000 2.09072 A76 2.10048 0.00000 0.00000 -0.00000 -0.00000 2.10048 A77 2.09199 0.00000 -0.00000 0.00000 0.00000 2.09199 A78 2.09065 -0.00000 -0.00000 -0.00000 -0.00000 2.09065 A79 2.10093 0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 0.00000 -0.00000 0.00000 0.00000 2.09160 A81 2.09312 -0.00000 -0.00000 0.00000 -0.00000 2.09312 A82 2.09413 0.00000 0.00000 -0.00000 0.00000 2.09413 A83 2.09593 0.00000 0.00000 -0.00000 0.00000 2.09593 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 -0.00000 0.00000 3.13680 D5 -2.88293 0.00000 -0.00000 0.00000 0.00000 -2.88293 D6 -0.80604 -0.00000 -0.00000 0.00000 0.00000 -0.80604 D7 1.31714 -0.00000 -0.00000 0.00000 0.00000 1.31714 D8 3.02620 -0.00000 0.00000 -0.00000 -0.00000 3.02620 D9 0.01495 -0.00000 -0.00000 -0.00000 -0.00000 0.01495 D10 -1.01322 -0.00000 0.00000 -0.00000 -0.00000 -1.01322 D11 1.06158 0.00000 0.00000 -0.00000 -0.00000 1.06158 D12 3.12967 -0.00000 0.00000 -0.00000 -0.00000 3.12967 D13 1.96783 -0.00000 0.00000 -0.00000 -0.00000 1.96783 D14 -2.24055 0.00000 0.00000 -0.00000 -0.00000 -2.24055 D15 -0.17246 0.00000 0.00000 -0.00000 -0.00000 -0.17246 D16 -0.02138 0.00000 0.00000 0.00000 0.00000 -0.02138 D17 3.12590 0.00000 0.00000 0.00000 0.00000 3.12590 D18 -3.01538 -0.00000 -0.00000 0.00000 0.00000 -3.01538 D19 0.13190 -0.00000 -0.00000 0.00000 0.00000 0.13190 D20 -0.00441 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D21 3.13032 -0.00000 -0.00000 0.00000 0.00000 3.13032 D22 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 D23 -3.13818 -0.00000 -0.00000 -0.00000 -0.00000 -3.13818 D24 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D25 3.13205 -0.00000 0.00000 -0.00000 -0.00000 3.13205 D26 0.01740 0.00000 0.00000 0.00000 0.00000 0.01740 D27 -3.13018 0.00000 -0.00000 -0.00000 -0.00000 -3.13018 D28 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D29 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D30 -0.91864 -0.00000 -0.00000 -0.00000 -0.00000 -0.91864 D31 1.23423 0.00000 -0.00000 -0.00000 -0.00000 1.23423 D32 -2.99909 -0.00000 -0.00000 -0.00000 -0.00000 -2.99909 D33 -2.97988 -0.00000 -0.00000 -0.00000 -0.00000 -2.97988 D34 -0.82700 0.00000 -0.00000 -0.00000 -0.00000 -0.82701 D35 1.22287 -0.00000 -0.00000 -0.00000 -0.00000 1.22286 D36 1.17620 -0.00000 -0.00000 -0.00000 -0.00000 1.17620 D37 -2.95412 0.00000 -0.00000 -0.00000 -0.00000 -2.95412 D38 -0.90425 -0.00000 -0.00000 -0.00000 -0.00000 -0.90425 D39 1.28842 0.00000 0.00000 -0.00000 -0.00000 1.28842 D40 -0.79379 -0.00000 -0.00000 -0.00000 -0.00000 -0.79379 D41 -2.89761 0.00000 -0.00000 -0.00000 -0.00000 -2.89761 D42 -2.94919 0.00000 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3.13609 D78 -0.00248 0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D79 0.00264 -0.00000 -0.00000 -0.00000 -0.00000 0.00264 D80 -3.13593 -0.00000 -0.00000 -0.00000 -0.00000 -3.13593 D81 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D82 -3.14078 -0.00000 0.00000 -0.00000 0.00000 -3.14078 D83 3.13576 0.00000 -0.00000 -0.00000 -0.00000 3.13576 D84 -0.00600 0.00000 -0.00000 -0.00000 -0.00000 -0.00600 D85 0.00376 0.00000 0.00000 0.00000 0.00000 0.00377 D86 -3.13806 -0.00000 -0.00000 0.00000 -0.00000 -3.13806 D87 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D88 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D89 -3.05522 -0.00000 -0.00001 0.00000 -0.00001 -3.05523 D90 0.08622 -0.00000 -0.00001 0.00000 -0.00001 0.08621 D91 0.08978 -0.00000 -0.00001 0.00000 -0.00001 0.08977 D92 -3.05196 -0.00000 -0.00001 0.00000 -0.00001 -3.05197 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 -0.00053 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D95 -0.00295 0.00000 0.00000 -0.00000 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-0.00000 0.00017 D114 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 -0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D122 3.14078 0.00000 -0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 -0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.420741D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742507 -1.573157 2.602399 2 9 0 -3.555969 -0.942265 1.735044 3 9 0 -6.925336 -0.954863 -1.503812 4 8 0 -0.782269 0.312681 -1.216029 5 7 0 -2.180282 1.986196 0.808041 6 7 0 1.562385 -1.045276 0.237846 7 7 0 -1.971436 2.726871 -0.301233 8 7 0 -3.793181 3.458428 0.801917 9 7 0 8.655574 0.780408 -1.744308 10 6 0 -1.502348 -0.185901 -0.116564 11 6 0 -0.864621 -1.548208 0.272398 12 6 0 -1.373804 0.812794 1.053178 13 6 0 -2.968283 -0.396085 -0.486350 14 6 0 -0.773470 -2.475654 -0.936029 15 6 0 0.490712 -1.367162 0.889017 16 6 0 -3.929218 -0.766701 0.446879 17 6 0 -3.407845 -0.222479 -1.795839 18 6 0 2.654877 -0.936540 1.066534 19 6 0 -5.260994 -0.960864 0.140621 20 6 0 -4.735421 -0.407297 -2.156524 21 6 0 -3.275424 2.425741 1.441457 22 6 0 2.395063 -1.185968 2.386780 23 6 0 -5.638974 -0.773574 -1.176851 24 6 0 3.951079 -0.572953 0.484813 25 6 0 -2.963678 3.596883 -0.256581 26 6 0 5.120260 -0.544707 1.252202 27 6 0 4.025834 -0.245072 -0.872688 28 6 0 6.330435 -0.196292 0.684962 29 6 0 5.231501 0.104041 -1.451123 30 6 0 6.392598 0.130809 -0.673653 31 6 0 7.641064 0.489381 -1.264467 32 1 0 -1.520555 -1.988211 1.024429 33 1 0 -0.330056 1.111112 1.134381 34 1 0 -1.696960 0.379139 1.994465 35 1 0 -0.096416 -2.052509 -1.673585 36 1 0 -1.753602 -2.609445 -1.390724 37 1 0 -0.395701 -3.450307 -0.632499 38 1 0 -1.018347 1.250861 -1.305917 39 1 0 -2.679187 0.058501 -2.541330 40 1 0 -5.972367 -1.243653 0.900837 41 1 0 -5.069640 -0.271752 -3.174084 42 1 0 -3.644183 1.973903 2.347039 43 1 0 3.069487 -1.163957 3.225230 44 1 0 -3.084415 4.355388 -1.011581 45 1 0 5.089837 -0.802552 2.301303 46 1 0 3.122173 -0.267588 -1.463122 47 1 0 7.229061 -0.178240 1.284217 48 1 0 5.281136 0.356910 -2.500318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430262 0.000000 3 F 8.720038 4.673647 0.000000 4 O 4.523463 4.239945 6.279073 0.000000 5 N 4.942814 3.365669 6.042353 2.975223 0.000000 6 N 2.557727 5.333832 8.665043 3.074932 4.850000 7 N 5.855493 4.485502 6.288281 2.842408 1.350076 8 N 7.009354 4.504786 5.882510 4.799315 2.183792 9 N 9.330047 12.813871 15.679087 9.464182 11.197509 10 C 3.789011 2.866688 5.650183 1.405675 2.456114 11 C 2.830616 3.122476 6.343441 2.384345 3.809184 12 C 3.545647 2.882190 6.362572 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411107 2.823412 14 C 3.953878 4.150688 6.362440 2.802371 4.992895 15 C 1.743993 4.155951 7.803422 2.978854 4.287863 16 C 5.207845 1.352592 3.580129 3.719357 3.281411 17 C 6.196309 3.606545 3.604776 2.741573 3.628409 18 C 2.534032 6.246723 9.919047 4.310988 5.655790 19 C 6.517459 2.334446 2.339707 4.849885 4.315251 20 C 7.349440 4.101414 2.349807 4.126779 4.587612 21 C 5.786427 3.392398 5.781432 4.212253 1.339309 22 C 1.710950 5.991573 10.102473 5.032060 5.786953 23 C 7.459581 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619399 11.063313 5.107034 6.651865 25 C 6.974158 4.992118 6.161876 4.057717 2.083613 26 C 4.695260 8.698744 12.363666 6.455008 7.739552 27 C 4.961882 8.047986 10.992281 4.852507 6.805827 28 C 6.066075 9.969962 13.456658 7.379932 8.786963 29 C 6.276551 9.405639 12.202981 6.021979 7.973760 30 C 6.749781 10.292099 13.387876 7.197636 8.895626 31 C 8.172932 11.679908 14.639780 8.425326 10.148626 32 H 2.789930 2.396223 6.055697 3.295273 4.034597 33 H 3.242031 3.870875 7.397705 2.523176 2.072585 34 H 3.183087 2.295501 6.430662 3.338914 2.055196 35 H 4.383789 4.981957 6.918656 2.504771 5.178041 36 H 4.821771 3.974725 5.431139 3.084287 5.112391 37 H 3.909446 4.677908 7.044328 3.827534 5.900462 38 H 5.133285 4.527336 6.308478 0.971594 2.521831 39 H 6.389698 4.478577 4.486996 2.327944 3.896562 40 H 6.934942 2.574046 2.602669 5.817251 4.982012 41 H 8.297135 5.180765 2.588447 4.749430 5.413320 42 H 5.647114 2.981000 5.845741 4.862681 2.124070 43 H 2.443400 6.794592 11.059116 6.061458 6.582275 44 H 7.928040 5.985937 6.572194 4.656732 3.121146 45 H 4.425356 8.665457 12.604225 6.935201 7.928530 46 H 4.888331 7.435122 10.071070 3.955052 6.193041 47 H 6.764524 10.821453 14.447256 8.406762 9.666812 48 H 7.096621 9.885372 12.317132 6.198083 8.323015 6 7 8 9 10 6 N 0.000000 7 N 5.196883 0.000000 8 N 7.020229 2.251859 0.000000 9 N 7.587845 10.899750 12.985629 0.000000 10 C 3.202611 2.956076 4.401438 10.332797 0.000000 11 C 2.478809 4.453132 5.824367 10.006182 1.553662 12 C 3.569089 2.419770 3.593870 10.412272 1.543442 13 C 4.633882 3.283416 4.146970 11.750772 1.526396 14 C 2.979963 5.376277 6.881311 10.008103 2.538849 15 C 1.294650 4.923410 6.453343 8.843723 2.525640 16 C 5.502637 4.074019 4.242202 12.867473 2.558222 17 C 5.432868 3.604966 4.521715 12.105145 2.540123 18 C 1.375531 6.057568 7.807894 6.845226 4.386991 19 C 6.824594 4.961432 4.703396 14.151178 3.846314 20 C 6.767746 4.572168 4.958227 13.449882 3.829258 21 C 6.074622 2.197278 1.320427 12.458127 3.520213 22 C 2.308910 6.449965 7.897884 7.754129 4.738848 23 C 7.344029 5.144964 5.023178 14.389961 4.310597 24 C 2.447435 6.825166 8.736484 5.378926 5.500120 25 C 6.502257 1.320400 1.351911 12.047941 4.057653 26 C 3.733358 7.962948 9.781476 4.820109 6.772089 27 C 2.818189 6.717608 8.812333 4.821393 5.579966 28 C 4.863640 8.856553 10.763748 3.501652 7.873693 29 C 4.199518 7.751373 9.888022 3.502529 6.870941 30 C 5.054202 8.765575 10.816674 2.586377 7.920910 31 C 6.446895 9.916368 11.992796 1.159385 9.239896 32 H 3.318488 4.918605 5.905948 10.903430 2.133194 33 H 3.005846 2.714000 4.196864 9.441280 2.149738 34 H 3.967115 3.295058 3.911308 11.014282 2.193988 35 H 2.723914 5.314276 7.082698 9.199335 2.808057 36 H 4.011812 5.450753 6.766583 10.952949 2.749578 37 H 3.221146 6.383588 7.831414 10.052893 3.485283 38 H 3.783600 2.023951 4.125048 9.695271 1.926942 39 H 5.189709 3.555157 4.896712 11.385658 2.706321 40 H 7.566466 5.763461 5.183455 15.002343 4.704787 41 H 7.498224 5.181108 5.599302 13.839538 4.699082 42 H 6.377499 3.221550 2.147887 13.017204 3.914276 43 H 3.348119 7.279106 8.621781 7.725363 5.746812 44 H 7.233325 2.096517 2.143750 12.294093 4.891554 45 H 4.093860 8.312136 9.965547 5.620250 7.048634 46 H 2.435370 6.021763 8.175312 5.638785 4.817270 47 H 5.827337 9.777651 11.616702 3.482228 8.843062 48 H 4.826259 7.940560 10.142356 3.483926 7.210588 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889889 3.056800 0.000000 15 C 1.499975 2.873251 3.846982 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.845998 4.482390 17 C 3.535979 3.650482 1.392163 3.571555 4.870061 18 C 3.659461 4.392108 5.858623 4.258249 2.213720 19 C 4.437390 4.369081 2.443070 4.857122 5.814404 20 C 4.710035 4.805339 2.431539 4.633008 6.124469 21 C 4.792800 2.523592 3.431249 5.994654 5.373553 22 C 3.902227 4.469665 6.135493 4.769062 2.429543 23 C 5.049240 5.067669 2.784220 5.160252 6.495630 24 C 4.918049 5.531519 6.989421 5.287761 3.573274 25 C 5.581919 3.463282 3.999576 6.491098 6.155237 26 C 6.147018 6.637415 8.274610 6.576698 4.716042 27 C 5.189020 5.829591 7.006406 5.292714 4.106066 28 C 7.332580 7.778762 9.374329 7.634695 5.959442 29 C 6.546996 7.099570 8.271479 6.555899 5.487784 30 C 7.508751 7.985239 9.377568 7.629876 6.286343 31 C 8.880338 9.313642 10.674632 8.927692 7.694920 32 H 1.090598 2.804994 2.629303 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165105 2.622156 34 H 2.715321 1.085590 2.893384 4.194099 3.009566 35 H 2.152047 4.156551 3.521490 1.086941 2.716864 36 H 2.163905 4.222396 2.681848 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425610 2.680740 3.752824 3.734841 39 H 3.713654 3.897881 2.124422 3.553968 4.883447 40 H 5.155265 5.039739 3.415726 5.649818 6.464270 41 H 5.584779 5.718846 3.413953 5.321950 6.973251 42 H 4.943215 2.859524 3.755234 6.230417 5.512341 43 H 4.933971 5.326179 7.128823 5.814202 3.485580 44 H 6.436500 4.442904 4.781825 7.211748 7.010091 45 H 6.334669 6.778334 8.536365 6.903474 4.844099 46 H 4.532829 5.264295 6.169623 4.508815 3.696783 47 H 8.270929 8.662840 10.352206 8.616733 6.853836 48 H 7.006266 7.558001 8.525021 6.865032 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742378 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407098 4.184578 6.827442 4.135669 4.806574 22 C 6.628389 7.217781 1.368491 7.981924 8.490686 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882770 7.712196 1.466539 9.226658 9.080715 25 C 4.524157 4.141754 7.339667 5.119423 4.773082 26 C 9.087953 9.062172 2.503222 10.448886 10.429417 27 C 8.080607 7.490814 2.473507 9.369328 8.856305 28 C 10.278256 10.049337 3.768726 11.629364 11.426799 29 C 9.395711 8.652383 3.749720 10.665838 10.004928 30 C 10.421181 9.870805 4.258878 11.732902 11.239273 31 C 11.763413 11.084561 5.685850 13.059119 12.440948 32 H 2.761758 3.825387 4.306044 3.978371 4.790941 33 H 4.117379 4.453925 3.620400 5.440110 5.704635 34 H 2.948041 4.201842 4.640102 4.234936 5.203982 35 H 4.565090 3.785435 4.040204 5.581746 4.945738 36 H 3.392020 2.932277 5.317087 4.167089 3.785123 37 H 4.566458 4.565659 4.302530 5.519611 5.515046 38 H 3.951711 2.849641 4.889358 4.998424 4.158083 39 H 3.342594 1.079652 6.516059 3.859753 2.143161 40 H 2.146629 3.858968 8.634298 1.078866 3.402497 41 H 3.828435 2.159525 8.837021 3.390982 1.079585 42 H 3.347053 4.695039 7.056099 4.011885 5.209894 43 H 7.540486 8.249445 2.209884 8.885549 9.510647 44 H 5.392272 4.655807 8.078523 5.858976 5.169128 45 H 9.207798 9.451649 2.733430 10.575127 10.796488 46 H 7.322523 6.538645 2.658011 8.563300 7.889367 47 H 11.205115 11.073954 4.641720 12.566693 12.451505 48 H 9.735456 8.736725 4.614400 10.947492 10.051548 21 22 23 24 25 21 C 0.000000 22 C 6.789146 0.000000 23 C 4.762092 8.798596 0.000000 24 C 7.882238 2.532677 9.735014 0.000000 25 C 2.086167 7.653700 5.206246 8.108702 0.000000 26 C 8.907687 3.020792 11.032398 1.398810 9.207564 27 C 8.111527 3.764151 9.684025 1.398536 7.999592 28 C 9.985984 4.400318 12.127092 2.417286 10.082421 29 C 9.280359 4.943582 10.909292 2.417778 8.988204 30 C 10.159284 5.203886 12.076003 2.792551 9.986366 31 C 11.412328 6.607490 13.340246 4.219541 11.096529 32 H 4.768275 4.222756 4.825179 5.677405 5.909050 33 H 3.240021 3.777744 6.089208 4.646087 3.879407 34 H 2.643093 4.398651 5.188975 5.923333 4.126216 35 H 6.313818 4.841996 5.709849 4.819749 6.491896 36 H 5.974135 5.788544 4.302590 6.341003 6.424101 37 H 6.864549 4.693788 5.912117 5.331233 7.509907 38 H 3.744703 5.587980 5.046304 5.588220 3.223234 39 H 4.671393 7.182130 3.363702 7.315511 4.221511 40 H 4.585872 8.498544 2.156134 9.954783 5.815722 41 H 5.639051 9.353117 2.136565 9.739179 5.283298 42 H 1.077135 6.816074 4.893426 8.224498 3.142609 43 H 7.505043 1.076257 9.765655 2.938771 8.437279 44 H 3.126886 8.501775 5.732307 8.719284 1.077002 45 H 9.007708 2.723255 11.278554 2.156183 9.526642 46 H 7.524616 4.024159 8.780414 2.138874 7.309409 47 H 10.823568 5.059515 13.114785 3.397059 10.978047 48 H 9.645328 5.881634 11.057955 3.397750 9.138311 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799707 6.115556 8.060042 7.489736 8.366106 33 H 5.697504 4.984108 6.802457 6.215298 7.030224 34 H 6.919461 6.431219 8.153833 7.742824 8.521823 35 H 6.168258 4.571784 7.093145 5.752121 6.919107 36 H 7.648410 6.265820 8.688121 7.493885 8.624602 37 H 6.513097 5.466369 7.587175 6.705888 7.675095 38 H 6.888435 5.279135 7.749997 6.355854 7.521727 39 H 8.694028 6.916200 9.573253 7.985587 9.262328 40 H 11.120178 10.203263 12.349191 11.527127 12.540356 41 H 11.113081 9.382152 12.035766 10.450996 11.738701 42 H 9.184636 8.609278 10.342402 9.833625 10.642300 43 H 2.912384 4.307189 4.245364 5.305695 5.284011 44 H 9.821015 8.469897 10.594124 9.349952 10.381476 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347441 3.321924 0.000000 34 H 9.890981 2.564456 1.773120 0.000000 35 H 8.154581 3.051489 4.236479 4.682867 0.000000 36 H 9.893353 2.504637 4.716480 4.516010 1.771004 37 H 8.972744 2.479603 4.892107 4.822745 1.768409 38 H 8.692927 4.021730 2.539357 3.480364 3.449259 39 H 10.407864 4.271545 4.487456 4.651990 3.446745 40 H 13.893073 4.515337 6.118426 4.701976 6.465965 41 H 12.875868 5.759318 6.552774 6.205846 5.491407 42 H 11.941675 4.685877 3.632959 2.541507 6.705525 43 H 6.617418 5.156686 4.593961 5.158968 5.900072 44 H 11.403765 6.843409 4.766233 5.174157 7.101235 45 H 4.570839 6.836189 5.865071 6.895735 6.652770 46 H 4.586158 5.541063 4.534944 5.966339 3.686401 47 H 2.666694 8.938639 7.669753 8.971565 8.119365 48 H 2.667234 8.011644 6.727951 8.300445 5.950366 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930618 4.789797 0.000000 39 H 3.049351 4.601052 2.388798 0.000000 40 H 4.991455 6.190286 5.969479 4.938538 0.000000 41 H 4.431850 6.197465 4.713955 2.494737 4.285381 42 H 6.209046 6.989445 4.556523 5.338177 4.226655 43 H 6.830714 5.667187 6.563005 8.233764 9.336182 44 H 7.100966 8.264488 3.740770 4.579037 6.583835 45 H 7.983019 6.760838 7.385016 9.195121 11.159222 46 H 5.409503 4.816126 4.412971 5.909708 9.447310 47 H 9.682680 8.515704 8.761898 10.623758 13.249898 48 H 7.714791 7.085911 6.473734 7.966020 11.864695 41 42 43 44 45 41 H 0.000000 42 H 6.128434 0.000000 43 H 10.391951 7.462624 0.000000 44 H 5.479778 4.155135 9.288931 0.000000 45 H 11.553207 9.164819 2.250793 10.217531 0.000000 46 H 8.368585 8.082400 4.773562 7.752260 4.281213 47 H 13.082172 11.135023 4.694807 11.497489 2.449593 48 H 10.391715 10.284593 6.323474 9.390772 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621766 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1210960757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0812734919 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 2783 2559. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003374 -0.000002078 2 9 0.000000372 -0.000003596 -0.000000981 3 9 0.000000205 -0.000000248 -0.000000790 4 8 -0.000000213 0.000001415 0.000000621 5 7 -0.000000712 -0.000001878 0.000003107 6 7 0.000000317 0.000000213 -0.000001406 7 7 -0.000000946 -0.000000325 0.000003980 8 7 -0.000001084 -0.000002436 0.000005179 9 7 -0.000000401 0.000005344 0.000000736 10 6 0.000000035 -0.000000371 -0.000000035 11 6 0.000000487 -0.000000652 -0.000001964 12 6 -0.000000258 -0.000001927 0.000001354 13 6 0.000000048 -0.000000330 -0.000000220 14 6 0.000000751 0.000001036 -0.000003256 15 6 0.000000517 -0.000001082 -0.000001790 16 6 0.000000247 -0.000001949 -0.000000700 17 6 -0.000000049 0.000001334 0.000000036 18 6 0.000000302 -0.000000597 -0.000001316 19 6 0.000000323 -0.000001962 -0.000000887 20 6 -0.000000019 0.000001392 -0.000000168 21 6 -0.000000752 -0.000003081 0.000003669 22 6 0.000000493 -0.000002528 -0.000001618 23 6 0.000000139 -0.000000273 -0.000000602 24 6 0.000000178 0.000000655 -0.000000897 25 6 -0.000001354 -0.000000567 0.000005332 26 6 0.000000258 -0.000000018 -0.000000881 27 6 0.000000016 0.000002579 -0.000000477 28 6 0.000000087 0.000001196 -0.000000550 29 6 -0.000000114 0.000003779 0.000000028 30 6 -0.000000101 0.000003101 -0.000000062 31 6 -0.000000320 0.000004308 0.000000414 32 1 0.000000697 -0.000001938 -0.000002535 33 1 -0.000000337 -0.000001684 0.000001700 34 1 -0.000000041 -0.000003341 0.000000741 35 1 0.000000563 0.000002288 -0.000002700 36 1 0.000000766 0.000001336 -0.000003383 37 1 0.000001096 0.000000739 -0.000004625 38 1 -0.000000525 0.000001475 0.000001929 39 1 -0.000000191 0.000002612 0.000000362 40 1 0.000000436 -0.000003260 -0.000001252 41 1 -0.000000123 0.000002690 0.000000040 42 1 -0.000000542 -0.000004469 0.000003052 43 1 0.000000545 -0.000003446 -0.000001645 44 1 -0.000001555 0.000000354 0.000006354 45 1 0.000000362 -0.000001489 -0.000001252 46 1 -0.000000033 0.000003079 -0.000000400 47 1 0.000000091 0.000000648 -0.000000512 48 1 -0.000000305 0.000005250 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006354 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000022 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 80 DE= -7.28D-12 DEPred=-8.42D-12 R= 8.64D-01 Trust test= 8.64D-01 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00130 0.00230 0.00314 0.00333 0.00638 Eigenvalues --- 0.00749 0.00989 0.01354 0.01454 0.01598 Eigenvalues --- 0.01811 0.01889 0.01942 0.02116 0.02122 Eigenvalues --- 0.02180 0.02187 0.02197 0.02227 0.02237 Eigenvalues --- 0.02241 0.02246 0.02256 0.02286 0.02295 Eigenvalues --- 0.02315 0.02319 0.02325 0.02336 0.02470 Eigenvalues --- 0.02520 0.02550 0.03186 0.03290 0.03986 Eigenvalues --- 0.04805 0.04921 0.05198 0.05610 0.05667 Eigenvalues --- 0.05756 0.05777 0.05999 0.06486 0.06606 Eigenvalues --- 0.07805 0.08253 0.08697 0.09367 0.12332 Eigenvalues --- 0.14562 0.15406 0.15623 0.15954 0.15991 Eigenvalues --- 0.16001 0.16003 0.16005 0.16014 0.16026 Eigenvalues --- 0.16032 0.16055 0.16142 0.16711 0.17376 Eigenvalues --- 0.18526 0.19487 0.20880 0.21957 0.22273 Eigenvalues --- 0.22680 0.23035 0.23304 0.24015 0.24198 Eigenvalues --- 0.24394 0.24720 0.24936 0.25016 0.25086 Eigenvalues --- 0.25262 0.25911 0.25932 0.27304 0.27792 Eigenvalues --- 0.29043 0.29453 0.29798 0.31535 0.32074 Eigenvalues --- 0.32902 0.33393 0.34167 0.34942 0.34968 Eigenvalues --- 0.35053 0.35089 0.35404 0.35478 0.35933 Eigenvalues --- 0.35948 0.35994 0.36004 0.36053 0.36107 Eigenvalues --- 0.36151 0.36283 0.36488 0.36564 0.36612 Eigenvalues --- 0.37650 0.41777 0.42772 0.42986 0.43458 Eigenvalues --- 0.43755 0.45233 0.45858 0.46310 0.46874 Eigenvalues --- 0.47226 0.47410 0.48112 0.48197 0.48508 Eigenvalues --- 0.48801 0.49544 0.50007 0.51752 0.52721 Eigenvalues --- 0.53729 0.53851 0.56423 0.57673 0.61998 Eigenvalues --- 0.65258 0.66853 1.29348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.17271968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80457 0.19543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 -0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 -0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 -0.00000 0.00000 0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 -0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 -0.00000 0.00000 0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 -0.00000 0.00000 0.00000 2.61417 R35 2.03876 -0.00000 -0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 -0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 -0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 -0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 -0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 -0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 -0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 -0.00000 0.00000 0.00000 2.09281 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 -0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 -0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 -0.00000 -0.00000 -0.00000 1.92979 A12 1.92138 0.00000 -0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 -0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 -0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 -0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 -0.00000 -0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 -0.00000 -0.00000 -0.00000 -0.00000 1.88114 A24 1.88990 -0.00000 -0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 -0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 -0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 -0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 -0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 -0.00000 0.00000 0.00000 1.89533 A36 1.98668 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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 0.000017 0.000004 NO Predicted change in Energy=-4.459324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573184 2.602391 2 9 0 -3.555964 -0.942249 1.735049 3 9 0 -6.925345 -0.954849 -1.503791 4 8 0 -0.782271 0.312667 -1.216044 5 7 0 -2.180266 1.986194 0.808031 6 7 0 1.562381 -1.045281 0.237843 7 7 0 -1.971430 2.726861 -0.301249 8 7 0 -3.793154 3.458438 0.801921 9 7 0 8.655566 0.780445 -1.744289 10 6 0 -1.502346 -0.185909 -0.116573 11 6 0 -0.864625 -1.548217 0.272390 12 6 0 -1.373791 0.812789 1.053166 13 6 0 -2.968284 -0.396087 -0.486351 14 6 0 -0.773475 -2.475664 -0.936036 15 6 0 0.490708 -1.367175 0.889011 16 6 0 -3.929218 -0.766691 0.446885 17 6 0 -3.407851 -0.222488 -1.795840 18 6 0 2.654872 -0.936550 1.066532 19 6 0 -5.260995 -0.960848 0.140634 20 6 0 -4.735430 -0.407301 -2.156517 21 6 0 -3.275396 2.425750 1.441459 22 6 0 2.395059 -1.185990 2.386776 23 6 0 -5.638981 -0.773565 -1.176837 24 6 0 3.951074 -0.572954 0.484815 25 6 0 -2.963664 3.596881 -0.256589 26 6 0 5.120253 -0.544702 1.252207 27 6 0 4.025830 -0.245069 -0.872685 28 6 0 6.330427 -0.196278 0.684972 29 6 0 5.231496 0.104054 -1.451115 30 6 0 6.392591 0.130827 -0.673642 31 6 0 7.641057 0.489409 -1.264452 32 1 0 -1.520561 -1.988218 1.024421 33 1 0 -0.330041 1.111103 1.134360 34 1 0 -1.696942 0.379139 1.994456 35 1 0 -0.096418 -2.052524 -1.673590 36 1 0 -1.753608 -2.609452 -1.390732 37 1 0 -0.395712 -3.450319 -0.632504 38 1 0 -1.018348 1.250847 -1.305935 39 1 0 -2.679195 0.058483 -2.541336 40 1 0 -5.972367 -1.243628 0.900855 41 1 0 -5.069652 -0.271762 -3.174077 42 1 0 -3.644147 1.973920 2.347048 43 1 0 3.069482 -1.163984 3.225227 44 1 0 -3.084405 4.355383 -1.011592 45 1 0 5.089829 -0.802550 2.301308 46 1 0 3.122171 -0.267589 -1.463120 47 1 0 7.229051 -0.178222 1.284229 48 1 0 5.281132 0.356926 -2.500309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720032 4.673647 0.000000 4 O 4.523473 4.239944 6.279073 0.000000 5 N 4.942820 3.365662 6.042353 2.975225 0.000000 6 N 2.557727 5.333826 8.665043 3.074932 4.849986 7 N 5.855505 4.485491 6.288273 2.842408 1.350076 8 N 7.009357 4.504779 5.882519 4.799320 2.183792 9 N 9.330047 12.813857 15.679091 9.464176 11.197474 10 C 3.789016 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122479 6.343441 2.384346 3.809184 12 C 3.545654 2.882187 6.362573 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411107 2.823412 14 C 3.953874 4.150698 6.362447 2.802369 4.992896 15 C 1.743993 4.155947 7.803420 2.978859 4.287860 16 C 5.207841 1.352592 3.580129 3.719357 3.281407 17 C 6.196309 3.606545 3.604776 2.741573 3.628413 18 C 2.534032 6.246713 9.919046 4.310992 5.655777 19 C 6.517453 2.334446 2.339707 4.849885 4.315248 20 C 7.349437 4.101414 2.349807 4.126779 4.587616 21 C 5.786428 3.392393 5.781443 4.212257 1.339309 22 C 1.710950 5.991563 10.102469 5.032068 5.786950 23 C 7.459576 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619388 11.063313 5.107034 6.651845 25 C 6.974167 4.992108 6.161873 4.057720 2.083613 26 C 4.695260 8.698730 12.363664 6.455009 7.739529 27 C 4.961882 8.047977 10.992285 4.852505 6.805804 28 C 6.066075 9.969948 13.456657 7.379930 8.786935 29 C 6.276552 9.405628 12.202985 6.021975 7.973733 30 C 6.749781 10.292086 13.387878 7.197633 8.895596 31 C 8.172932 11.679894 14.639783 8.425321 10.148593 32 H 2.789927 2.396228 6.055692 3.295273 4.034598 33 H 3.242045 3.870873 7.397705 2.523175 2.072585 34 H 3.183087 2.295499 6.430665 3.338914 2.055196 35 H 4.383784 4.981966 6.918668 2.504769 5.178041 36 H 4.821768 3.974740 5.431148 3.084280 5.112392 37 H 3.909439 4.677918 7.044332 3.827533 5.900462 38 H 5.133298 4.527333 6.308475 0.971594 2.521833 39 H 6.389700 4.478577 4.486996 2.327945 3.896570 40 H 6.934934 2.574047 2.602669 5.817251 4.982007 41 H 8.297133 5.180765 2.588447 4.749430 5.413326 42 H 5.647109 2.980999 5.845760 4.862686 2.124070 43 H 2.443400 6.794581 11.059111 6.061467 6.582273 44 H 7.928052 5.985926 6.572187 4.656735 3.121146 45 H 4.425356 8.665442 12.604221 6.935202 7.928509 46 H 4.888331 7.435115 10.071076 3.955049 6.193021 47 H 6.764523 10.821438 14.447254 8.406760 9.666784 48 H 7.096621 9.885362 12.317139 6.198077 8.322986 6 7 8 9 10 6 N 0.000000 7 N 5.196874 0.000000 8 N 7.020216 2.251859 0.000000 9 N 7.587845 10.899722 12.985586 0.000000 10 C 3.202607 2.956074 4.401442 10.332787 0.000000 11 C 2.478809 4.453131 5.824369 10.006183 1.553662 12 C 3.569073 2.419770 3.593870 10.412243 1.543442 13 C 4.633880 3.283411 4.146976 11.750767 1.526396 14 C 2.979969 5.376274 6.881317 10.008114 2.538849 15 C 1.294650 4.923411 6.453340 8.843723 2.525640 16 C 5.502633 4.074009 4.242202 12.867465 2.558222 17 C 5.432869 3.604965 4.521729 12.105146 2.540123 18 C 1.375530 6.057564 7.807879 6.845226 4.386988 19 C 6.824592 4.961422 4.703398 14.151174 3.846314 20 C 6.767747 4.572164 4.958243 13.449886 3.829258 21 C 6.074606 2.197277 1.320427 12.458084 3.520217 22 C 2.308910 6.449970 7.897877 7.754129 4.738849 23 C 7.344029 5.144956 5.023187 14.389962 4.310597 24 C 2.447435 6.825154 8.736460 5.378926 5.500115 25 C 6.502248 1.320401 1.351911 12.047907 4.057654 26 C 3.733358 7.962934 9.781447 4.820109 6.772083 27 C 2.818189 6.717591 8.812308 4.821393 5.579959 28 C 4.863640 8.856535 10.763713 3.501652 7.873686 29 C 4.199518 7.751351 9.887991 3.502529 6.870933 30 C 5.054202 8.765553 10.816639 2.586377 7.920902 31 C 6.446896 9.916342 11.992756 1.159385 9.239887 32 H 3.318489 4.918603 5.905950 10.903431 2.133194 33 H 3.005827 2.714003 4.196862 9.441244 2.149738 34 H 3.967096 3.295058 3.911308 11.014249 2.193989 35 H 2.723918 5.314274 7.082705 9.199344 2.808058 36 H 4.011816 5.450748 6.766591 10.952958 2.749577 37 H 3.221156 6.383586 7.831418 10.052914 3.485283 38 H 3.783598 2.023951 4.125053 9.695258 1.926941 39 H 5.189711 3.555160 4.896730 11.385663 2.706321 40 H 7.566463 5.763449 5.183453 15.002336 4.704787 41 H 7.498227 5.181107 5.599321 13.839546 4.699082 42 H 6.377481 3.221550 2.147887 13.017157 3.914281 43 H 3.348119 7.279114 8.621773 7.725363 5.746814 44 H 7.233318 2.096517 2.143750 12.294062 4.891554 45 H 4.093860 8.312125 9.965519 5.620250 7.048629 46 H 2.435370 6.021748 8.175292 5.638785 4.817263 47 H 5.827337 9.777632 11.616665 3.482228 8.843054 48 H 4.826259 7.940536 10.142326 3.483925 7.210579 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889888 3.056803 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167485 3.064725 1.389845 3.846007 4.482388 17 C 3.535977 3.650484 1.392163 3.571554 4.870061 18 C 3.659461 4.392094 5.858621 4.258253 2.213720 19 C 4.437391 4.369081 2.443070 4.857131 5.814402 20 C 4.710033 4.805341 2.431540 4.633010 6.124469 21 C 4.792802 2.523592 3.431258 5.994660 5.373548 22 C 3.902226 4.469660 6.135491 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160259 6.495628 24 C 4.918050 5.531499 6.989418 5.287768 3.573274 25 C 5.581919 3.463282 3.999575 6.491100 6.155237 26 C 6.147019 6.637394 8.274606 6.576705 4.716042 27 C 5.189021 5.829568 7.006404 5.292721 4.106066 28 C 7.332580 7.778738 9.374324 7.634704 5.959442 29 C 6.546996 7.099545 8.271476 6.555908 5.487784 30 C 7.508751 7.985213 9.377564 7.629886 6.286344 31 C 8.880339 9.313614 10.674627 8.927702 7.694920 32 H 1.090598 2.804997 2.629300 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165101 2.622153 34 H 2.715320 1.085590 2.893386 4.194099 3.009557 35 H 2.152047 4.156549 3.521496 1.086941 2.716863 36 H 2.163905 4.222396 2.681852 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752822 3.734846 39 H 3.713651 3.897884 2.124422 3.553963 4.883448 40 H 5.155267 5.039738 3.415726 5.649828 6.464267 41 H 5.584777 5.718848 3.413953 5.321950 6.973251 42 H 4.943217 2.859524 3.755246 6.230425 5.512333 43 H 4.933971 5.326176 7.128822 5.814201 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010093 45 H 6.334670 6.778315 8.536360 6.903480 4.844099 46 H 4.532829 5.264274 6.169622 4.508822 3.696783 47 H 8.270930 8.662816 10.352201 8.616742 6.853836 48 H 7.006266 7.557976 8.525018 6.865042 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615365 6.742379 0.000000 19 C 1.380260 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407101 4.184592 6.827423 4.135674 4.806590 22 C 6.628383 7.217782 1.368491 7.981918 8.490685 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882764 7.712197 1.466539 9.226654 9.080717 25 C 4.524150 4.141760 7.339659 5.119416 4.773086 26 C 9.087945 9.062172 2.503222 10.448880 10.429418 27 C 8.080603 7.490817 2.473507 9.369327 8.856309 28 C 10.278248 10.049337 3.768726 11.629357 11.426801 29 C 9.395705 8.652386 3.749720 10.665836 10.004933 30 C 10.421174 9.870807 4.258878 11.732897 11.239277 31 C 11.763406 11.084563 5.685850 13.059114 12.440952 32 H 2.761757 3.825381 4.306044 3.978369 4.790934 33 H 4.117379 4.453926 3.620385 5.440109 5.704636 34 H 2.948042 4.201845 4.640083 4.234937 5.203986 35 H 4.565100 3.785441 4.040206 5.581758 4.945746 36 H 3.392032 2.932273 5.317090 4.167103 3.785123 37 H 4.566465 4.565657 4.302537 5.519618 5.515045 38 H 3.951708 2.849640 4.889361 4.998421 4.158081 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634293 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347063 4.695057 7.056075 4.011898 5.209915 43 H 7.540479 8.249446 2.209884 8.885541 9.510646 44 H 5.392264 4.655810 8.078519 5.858966 5.169129 45 H 9.207789 9.451648 2.733430 10.575119 10.796487 46 H 7.322521 6.538648 2.658011 8.563300 7.889373 47 H 11.205106 11.073954 4.641720 12.566685 12.451506 48 H 9.735452 8.736729 4.614400 10.947491 10.051555 21 22 23 24 25 21 C 0.000000 22 C 6.789135 0.000000 23 C 4.762103 8.798592 0.000000 24 C 7.882211 2.532677 9.735013 0.000000 25 C 2.086167 7.653702 5.206244 8.108687 0.000000 26 C 8.907655 3.020791 11.032395 1.398810 9.207545 27 C 8.111500 3.764151 9.684027 1.398536 7.999574 28 C 9.985947 4.400318 12.127090 2.417286 10.082397 29 C 9.280327 4.943582 10.909295 2.417778 8.988180 30 C 10.159247 5.203886 12.076003 2.792551 9.986339 31 C 11.412288 6.607490 13.340247 4.219541 11.096498 32 H 4.768278 4.222755 4.825174 5.677405 5.909049 33 H 3.240019 3.777744 6.089208 4.646062 3.879408 34 H 2.643093 4.398638 5.188978 5.923308 4.126215 35 H 6.313823 4.841995 5.709860 4.819754 6.491900 36 H 5.974144 5.788544 4.302598 6.341008 6.424102 37 H 6.864553 4.693788 5.912121 5.331246 7.509908 38 H 3.744708 5.587990 5.046302 5.588218 3.223237 39 H 4.671409 7.182134 3.363702 7.315515 4.221522 40 H 4.585874 8.498535 2.156133 9.954777 5.815712 41 H 5.639069 9.353118 2.136565 9.739184 5.283306 42 H 1.077135 6.816056 4.893445 8.224467 3.142609 43 H 7.505032 1.076257 9.765650 2.938771 8.437282 44 H 3.126886 8.501780 5.732301 8.719272 1.077002 45 H 9.007677 2.723255 11.278550 2.156183 9.526625 46 H 7.524594 4.024159 8.780419 2.138874 7.309393 47 H 10.823530 5.059515 13.114782 3.397059 10.978021 48 H 9.645296 5.881634 11.057959 3.397750 9.138285 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060043 7.489737 8.366107 33 H 5.697480 4.984079 6.802428 6.215265 7.030191 34 H 6.919434 6.431194 8.153804 7.742796 8.521793 35 H 6.168263 4.571791 7.093152 5.752129 6.919115 36 H 7.648416 6.265826 8.688128 7.493893 8.624610 37 H 6.513111 5.466384 7.587192 6.705906 7.675113 38 H 6.888433 5.279129 7.749992 6.355844 7.521719 39 H 8.694031 6.916205 9.573257 7.985592 9.262333 40 H 11.120169 10.203260 12.349182 11.527123 12.540350 41 H 11.113085 9.382159 12.035771 10.451004 11.738708 42 H 9.184598 8.609247 10.342359 9.833590 10.642259 43 H 2.912383 4.307190 4.245364 5.305695 5.284010 44 H 9.821000 8.469882 10.594103 9.349930 10.381452 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347407 3.321929 0.000000 34 H 9.890949 2.564459 1.773120 0.000000 35 H 8.154590 3.051489 4.236472 4.682864 0.000000 36 H 9.893362 2.504638 4.716477 4.516013 1.771004 37 H 8.972763 2.479602 4.892105 4.822745 1.768409 38 H 8.692916 4.021730 2.539357 3.480365 3.449258 39 H 10.407868 4.271538 4.487457 4.651993 3.446747 40 H 13.893066 4.515337 6.118426 4.701977 6.465977 41 H 12.875876 5.759311 6.552775 6.205850 5.491414 42 H 11.941630 4.685882 3.632956 2.541506 6.705532 43 H 6.617418 5.156685 4.593963 5.158956 5.900071 44 H 11.403738 6.843408 4.766235 5.174156 7.101238 45 H 4.570839 6.836190 5.865051 6.895710 6.652774 46 H 4.586158 5.541064 4.534916 5.966317 3.686408 47 H 2.666694 8.938640 7.669725 8.971534 8.119372 48 H 2.667234 8.011645 6.727917 8.300418 5.950375 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930611 4.789796 0.000000 39 H 3.049340 4.601045 2.388799 0.000000 40 H 4.991471 6.190296 5.969475 4.938538 0.000000 41 H 4.431847 6.197462 4.713954 2.494737 4.285381 42 H 6.209061 6.989451 4.556527 5.338195 4.226665 43 H 6.830713 5.667185 6.563016 8.233769 9.336171 44 H 7.100964 8.264488 3.740773 4.579047 6.583821 45 H 7.983024 6.760850 7.385016 9.195124 11.159212 46 H 5.409508 4.816139 4.412964 5.909714 9.447310 47 H 9.682688 8.515721 8.761893 10.623761 13.249887 48 H 7.714799 7.085928 6.473722 7.966025 11.864693 41 42 43 44 45 41 H 0.000000 42 H 6.128456 0.000000 43 H 10.391952 7.462604 0.000000 44 H 5.479783 4.155134 9.288939 0.000000 45 H 11.553209 9.164781 2.250791 10.217519 0.000000 46 H 8.368594 8.082376 4.773562 7.752248 4.281213 47 H 13.082177 11.134978 4.694807 11.497467 2.449593 48 H 10.391725 10.284559 6.323474 9.390749 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1215472812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0817247012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 807 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2396 754. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000658 -0.000003358 -0.000002055 2 9 0.000000390 -0.000003628 -0.000000986 3 9 0.000000184 -0.000000256 -0.000000808 4 8 -0.000000195 0.000001424 0.000000602 5 7 -0.000000716 -0.000001859 0.000003031 6 7 0.000000316 0.000000161 -0.000001406 7 7 -0.000000935 -0.000000214 0.000004126 8 7 -0.000001232 -0.000002422 0.000005161 9 7 -0.000000430 0.000005312 0.000000753 10 6 -0.000000017 -0.000000298 -0.000000014 11 6 0.000000522 -0.000000736 -0.000001950 12 6 -0.000000244 -0.000001904 0.000001331 13 6 0.000000064 -0.000000349 -0.000000234 14 6 0.000000740 0.000001047 -0.000003252 15 6 0.000000466 -0.000001017 -0.000001809 16 6 0.000000277 -0.000001938 -0.000000728 17 6 -0.000000046 0.000001352 0.000000036 18 6 0.000000362 -0.000000593 -0.000001300 19 6 0.000000299 -0.000001985 -0.000000886 20 6 -0.000000009 0.000001404 -0.000000172 21 6 -0.000000702 -0.000003168 0.000003674 22 6 0.000000483 -0.000002481 -0.000001645 23 6 0.000000173 -0.000000282 -0.000000583 24 6 0.000000182 0.000000655 -0.000000879 25 6 -0.000001220 -0.000000627 0.000005237 26 6 0.000000196 -0.000000011 -0.000000887 27 6 -0.000000012 0.000002559 -0.000000425 28 6 0.000000065 0.000001151 -0.000000386 29 6 -0.000000240 0.000003770 -0.000000064 30 6 -0.000000182 0.000003064 -0.000000023 31 6 -0.000000086 0.000004392 0.000000289 32 1 0.000000697 -0.000001940 -0.000002539 33 1 -0.000000345 -0.000001700 0.000001707 34 1 -0.000000054 -0.000003337 0.000000767 35 1 0.000000562 0.000002283 -0.000002708 36 1 0.000000772 0.000001336 -0.000003382 37 1 0.000001091 0.000000742 -0.000004629 38 1 -0.000000537 0.000001451 0.000001939 39 1 -0.000000203 0.000002639 0.000000380 40 1 0.000000439 -0.000003277 -0.000001248 41 1 -0.000000128 0.000002698 0.000000050 42 1 -0.000000577 -0.000004486 0.000003078 43 1 0.000000540 -0.000003452 -0.000001650 44 1 -0.000001561 0.000000377 0.000006356 45 1 0.000000371 -0.000001477 -0.000001270 46 1 -0.000000015 0.000003083 -0.000000405 47 1 0.000000118 0.000000651 -0.000000512 48 1 -0.000000286 0.000005245 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006356 RMS 0.000001917 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 0.000000033 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 81 DE= 9.09D-12 DEPred=-4.46D-12 R=-2.04D+00 Trust test=-2.04D+00 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00131 0.00202 0.00291 0.00345 0.00637 Eigenvalues --- 0.00748 0.00989 0.01379 0.01466 0.01595 Eigenvalues --- 0.01805 0.01891 0.01941 0.02116 0.02122 Eigenvalues --- 0.02180 0.02187 0.02199 0.02228 0.02237 Eigenvalues --- 0.02241 0.02245 0.02256 0.02287 0.02294 Eigenvalues --- 0.02316 0.02319 0.02326 0.02335 0.02468 Eigenvalues --- 0.02525 0.02554 0.03192 0.03289 0.04017 Eigenvalues --- 0.04774 0.04917 0.05219 0.05608 0.05670 Eigenvalues --- 0.05756 0.05792 0.06016 0.06470 0.06605 Eigenvalues --- 0.07802 0.08218 0.08713 0.09343 0.12440 Eigenvalues --- 0.14757 0.15405 0.15623 0.15968 0.15992 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16024 Eigenvalues --- 0.16032 0.16057 0.16141 0.16694 0.17384 Eigenvalues --- 0.18549 0.19617 0.20903 0.21953 0.22246 Eigenvalues --- 0.22786 0.23078 0.23257 0.24047 0.24140 Eigenvalues --- 0.24408 0.24740 0.24922 0.25039 0.25100 Eigenvalues --- 0.25282 0.25910 0.26055 0.27315 0.27939 Eigenvalues --- 0.29060 0.29482 0.29804 0.31564 0.32295 Eigenvalues --- 0.32924 0.33412 0.34214 0.34921 0.34965 Eigenvalues --- 0.35047 0.35074 0.35391 0.35491 0.35932 Eigenvalues --- 0.35949 0.35989 0.36006 0.36055 0.36128 Eigenvalues --- 0.36154 0.36291 0.36488 0.36571 0.36620 Eigenvalues --- 0.37605 0.41800 0.42819 0.42992 0.43474 Eigenvalues --- 0.43735 0.45358 0.46009 0.46384 0.46844 Eigenvalues --- 0.47231 0.47410 0.48118 0.48184 0.48504 Eigenvalues --- 0.48935 0.49565 0.50005 0.51739 0.52737 Eigenvalues --- 0.53737 0.53945 0.56454 0.57700 0.62216 Eigenvalues --- 0.65389 0.66858 1.29429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.70309061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31289850D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 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3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.913909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742511 -1.573106 2.602405 2 9 0 -3.555976 -0.942308 1.735029 3 9 0 -6.925322 -0.954884 -1.503849 4 8 0 -0.782268 0.312716 -1.216003 5 7 0 -2.180315 1.986197 0.808071 6 7 0 1.562393 -1.045265 0.237845 7 7 0 -1.971455 2.726892 -0.301186 8 7 0 -3.793236 3.458405 0.801932 9 7 0 8.655601 0.780322 -1.744337 10 6 0 -1.502352 -0.185885 -0.116549 11 6 0 -0.864614 -1.548189 0.272402 12 6 0 -1.373829 0.812799 1.053205 13 6 0 -2.968281 -0.396078 -0.486350 14 6 0 -0.773458 -2.475626 -0.936032 15 6 0 0.490718 -1.367137 0.889020 16 6 0 -3.929218 -0.766725 0.446866 17 6 0 -3.407837 -0.222451 -1.795839 18 6 0 2.654884 -0.936519 1.066532 19 6 0 -5.260989 -0.960898 0.140595 20 6 0 -4.735409 -0.407277 -2.156535 21 6 0 -3.275478 2.425716 1.441468 22 6 0 2.395068 -1.185924 2.386782 23 6 0 -5.638964 -0.773586 -1.176875 24 6 0 3.951090 -0.572951 0.484806 25 6 0 -2.963710 3.596888 -0.256545 26 6 0 5.120265 -0.544666 1.252203 27 6 0 4.025855 -0.245130 -0.872709 28 6 0 6.330444 -0.196274 0.684958 29 6 0 5.231525 0.103961 -1.451150 30 6 0 6.392616 0.130766 -0.673672 31 6 0 7.641087 0.489314 -1.264492 32 1 0 -1.520544 -1.988203 1.024431 33 1 0 -0.330084 1.111126 1.134421 34 1 0 -1.696991 0.379132 1.994483 35 1 0 -0.096412 -2.052470 -1.673587 36 1 0 -1.753591 -2.609425 -1.390723 37 1 0 -0.395678 -3.450277 -0.632510 38 1 0 -1.018348 1.250896 -1.305880 39 1 0 -2.679178 0.058553 -2.541319 40 1 0 -5.972364 -1.243711 0.900801 41 1 0 -5.069623 -0.271716 -3.174095 42 1 0 -3.644251 1.973860 2.347036 43 1 0 3.069492 -1.163904 3.225232 44 1 0 -3.084442 4.355404 -1.011536 45 1 0 5.089834 -0.802463 2.301316 46 1 0 3.122199 -0.267675 -1.463149 47 1 0 7.229064 -0.178192 1.284219 48 1 0 5.281168 0.356783 -2.500356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430263 0.000000 3 F 8.720044 4.673648 0.000000 4 O 4.523441 4.239945 6.279074 0.000000 5 N 4.942791 3.365684 6.042352 2.975223 0.000000 6 N 2.557727 5.333841 8.665043 3.074935 4.850030 7 N 5.855462 4.485522 6.288297 2.842411 1.350076 8 N 7.009337 4.504801 5.882491 4.799307 2.183792 9 N 9.330047 12.813900 15.679092 9.464204 11.197589 10 C 3.788998 2.866686 5.650182 1.405675 2.456114 11 C 2.830616 3.122467 6.343441 2.384345 3.809186 12 C 3.545625 2.882195 6.362570 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823411 14 C 3.953889 4.150667 6.362429 2.802376 4.992895 15 C 1.743993 4.155953 7.803423 2.978846 4.287869 16 C 5.207846 1.352592 3.580129 3.719357 3.281418 17 C 6.196306 3.606545 3.604776 2.741574 3.628400 18 C 2.534033 6.246735 9.919049 4.310983 5.655814 19 C 6.517463 2.334446 2.339708 4.849886 4.315257 20 C 7.349440 4.101414 2.349807 4.126780 4.587604 21 C 5.786413 3.392409 5.781411 4.212246 1.339309 22 C 1.710950 5.991582 10.102478 5.032043 5.786952 23 C 7.459585 3.584200 1.339589 4.976854 4.849604 24 C 3.972344 7.619417 11.063315 5.107038 6.651907 25 C 6.974132 4.992138 6.161880 4.057713 2.083613 26 C 4.695260 8.698758 12.363666 6.455001 7.739573 27 C 4.961883 8.048013 10.992286 4.852534 6.805908 28 C 6.066075 9.969980 13.456659 7.379932 8.786999 29 C 6.276553 9.405668 12.202986 6.022008 7.973849 30 C 6.749782 10.292124 13.387879 7.197652 8.895693 31 C 8.172933 11.679935 14.639784 8.425346 10.148701 32 H 2.789933 2.396212 6.055705 3.295273 4.034596 33 H 3.241996 3.870878 7.397704 2.523177 2.072585 34 H 3.183076 2.295505 6.430658 3.338915 2.055196 35 H 4.383799 4.981939 6.918635 2.504773 5.178041 36 H 4.821779 3.974695 5.431123 3.084299 5.112390 37 H 3.909466 4.677888 7.044321 3.827536 5.900462 38 H 5.133255 4.527342 6.308486 0.971594 2.521830 39 H 6.389692 4.478577 4.486996 2.327945 3.896549 40 H 6.934948 2.574046 2.602670 5.817252 4.982021 41 H 8.297136 5.180765 2.588447 4.749431 5.413309 42 H 5.647110 2.981003 5.845706 4.862673 2.124070 43 H 2.443399 6.794603 11.059122 6.061438 6.582270 44 H 7.928011 5.985959 6.572206 4.656730 3.121147 45 H 4.425355 8.665464 12.604225 6.935182 7.928523 46 H 4.888333 7.435153 10.071077 3.955098 6.193145 47 H 6.764523 10.821468 14.447256 8.406756 9.666836 48 H 7.096622 9.885405 12.317138 6.198126 8.323125 6 7 8 9 10 6 N 0.000000 7 N 5.196904 0.000000 8 N 7.020257 2.251859 0.000000 9 N 7.587846 10.899822 12.985729 0.000000 10 C 3.202623 2.956082 4.401432 10.332824 0.000000 11 C 2.478809 4.453136 5.824364 10.006183 1.553662 12 C 3.569119 2.419770 3.593870 10.412336 1.543442 13 C 4.633888 3.283427 4.146958 11.750791 1.526396 14 C 2.979953 5.376283 6.881301 10.008082 2.538848 15 C 1.294650 4.923410 6.453348 8.843724 2.525639 16 C 5.502642 4.074037 4.242202 12.867494 2.558221 17 C 5.432871 3.604970 4.521686 12.105154 2.540123 18 C 1.375531 6.057578 7.807921 6.845227 4.386998 19 C 6.824597 4.961452 4.703393 14.151194 3.846313 20 C 6.767747 4.572175 4.958197 13.449886 3.829258 21 C 6.074653 2.197277 1.320427 12.458223 3.520206 22 C 2.308910 6.449948 7.897889 7.754130 4.738843 23 C 7.344031 5.144978 5.023160 14.389969 4.310596 24 C 2.447435 6.825194 8.736531 5.378927 5.500134 25 C 6.502279 1.320400 1.351912 12.048027 4.057652 26 C 3.733359 7.962952 9.781504 4.820109 6.772094 27 C 2.818189 6.717684 8.812422 4.821394 5.579996 28 C 4.863641 8.856574 10.763794 3.501652 7.873704 29 C 4.199518 7.751458 9.888124 3.502530 6.870973 30 C 5.054203 8.765632 10.816755 2.586377 7.920933 31 C 6.446896 9.916435 11.992888 1.159385 9.239921 32 H 3.318486 4.918608 5.905944 10.903427 2.133195 33 H 3.005885 2.713995 4.196866 9.441357 2.149739 34 H 3.967149 3.295058 3.911309 11.014349 2.193989 35 H 2.723907 5.314280 7.082686 9.199317 2.808055 36 H 4.011805 5.450765 6.766569 10.952931 2.749579 37 H 3.221124 6.383594 7.831406 10.052849 3.485283 38 H 3.783606 2.023953 4.125042 9.695307 1.926942 39 H 5.189711 3.555152 4.896677 11.385664 2.706322 40 H 7.566469 5.763484 5.183461 15.002360 4.704786 41 H 7.498224 5.181110 5.599264 13.839536 4.699083 42 H 6.377534 3.221550 2.147886 13.017304 3.914266 43 H 3.348119 7.279084 8.621784 7.725364 5.746806 44 H 7.233343 2.096517 2.143750 12.294178 4.891555 45 H 4.093862 8.312110 9.965545 5.620250 7.048628 46 H 2.435369 6.021868 8.175421 5.638785 4.817312 47 H 5.827338 9.777656 11.616735 3.482228 8.843067 48 H 4.826258 7.940674 10.142484 3.483927 7.210628 11 12 13 14 15 11 C 0.000000 12 C 2.538350 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526027 3.889890 3.056793 0.000000 15 C 1.499975 2.873258 3.846983 2.481472 0.000000 16 C 3.167479 3.064728 1.389845 3.845981 4.482392 17 C 3.535984 3.650477 1.392163 3.571557 4.870062 18 C 3.659461 4.392132 5.858627 4.258244 2.213720 19 C 4.437386 4.369082 2.443070 4.857104 5.814405 20 C 4.710039 4.805334 2.431539 4.633006 6.124470 21 C 4.792797 2.523592 3.431235 5.994644 5.373562 22 C 3.902226 4.469666 6.135492 4.769065 2.429543 23 C 5.049240 5.067667 2.784220 5.160241 6.495631 24 C 4.918049 5.531558 6.989429 5.287750 3.573275 25 C 5.581919 3.463282 3.999577 6.491097 6.155237 26 C 6.147019 6.637436 8.274613 6.576697 4.716043 27 C 5.189020 5.829660 7.006426 5.292686 4.106066 28 C 7.332581 7.778795 9.374336 7.634689 5.959443 29 C 6.546995 7.099644 8.271500 6.555870 5.487784 30 C 7.508751 7.985295 9.377583 7.629858 6.286344 31 C 8.880339 9.313703 10.674649 8.927672 7.694921 32 H 1.090598 2.804990 2.629309 2.153864 2.109321 33 H 2.846183 1.088576 3.443639 4.165111 2.622161 34 H 2.715324 1.085590 2.893383 4.194100 3.009581 35 H 2.152048 4.156555 3.521477 1.086941 2.716866 36 H 2.163905 4.222395 2.681840 1.088718 3.431826 37 H 2.157940 4.687455 3.995971 1.088480 2.727677 38 H 3.217062 2.425608 2.680745 3.752829 3.734831 39 H 3.713663 3.897875 2.124422 3.553981 4.883448 40 H 5.155259 5.039741 3.415726 5.649796 6.464271 41 H 5.584785 5.718840 3.413953 5.321953 6.973252 42 H 4.943209 2.859524 3.755212 6.230402 5.512353 43 H 4.933971 5.326176 7.128822 5.814206 3.485580 44 H 6.436501 4.442904 4.781830 7.211748 7.010089 45 H 6.334671 6.778333 8.536361 6.903484 4.844100 46 H 4.532829 5.264383 6.169650 4.508774 3.696784 47 H 8.270931 8.662863 10.352209 8.616732 6.853837 48 H 7.006265 7.558090 8.525047 6.864994 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615378 6.742378 0.000000 19 C 1.380261 2.780153 7.969882 0.000000 20 C 2.748971 1.388059 8.079894 2.420648 0.000000 21 C 3.407094 4.184551 6.827474 4.135660 4.806545 22 C 6.628394 7.217778 1.368491 7.981931 8.490685 23 C 2.357925 2.380082 8.593447 1.383357 1.382146 24 C 7.882781 7.712198 1.466539 9.226667 9.080715 25 C 4.524170 4.141742 7.339682 5.119436 4.773072 26 C 9.087960 9.062169 2.503222 10.448893 10.429414 27 C 8.080627 7.490825 2.473507 9.369343 8.856311 28 C 10.278267 10.049336 3.768726 11.629372 11.426797 29 C 9.395732 8.652395 3.749720 10.665854 10.004934 30 C 10.421198 9.870811 4.258879 11.732915 11.239276 31 C 11.763433 11.084569 5.685850 13.059133 12.440951 32 H 2.761757 3.825399 4.306044 3.978373 4.790953 33 H 4.117381 4.453922 3.620428 5.440110 5.704632 34 H 2.948041 4.201837 4.640135 4.234934 5.203977 35 H 4.565071 3.785426 4.040202 5.581725 4.945724 36 H 3.391996 2.932285 5.317083 4.167064 3.785124 37 H 4.566445 4.565665 4.302517 5.519598 5.515049 38 H 3.951718 2.849644 4.889352 4.998433 4.158088 39 H 3.342594 1.079652 6.516056 3.859753 2.143161 40 H 2.146629 3.858968 8.634306 1.078866 3.402497 41 H 3.828434 2.159525 8.837019 3.390982 1.079585 42 H 3.347037 4.695006 7.056139 4.011861 5.209855 43 H 7.540492 8.249441 2.209884 8.885556 9.510645 44 H 5.392289 4.655800 8.078532 5.858996 5.169124 45 H 9.207800 9.451641 2.733431 10.575130 10.796482 46 H 7.322547 6.538662 2.658011 8.563318 7.889378 47 H 11.205124 11.073951 4.641720 12.566699 12.451501 48 H 9.735481 8.736742 4.614400 10.947510 10.051558 21 22 23 24 25 21 C 0.000000 22 C 6.789157 0.000000 23 C 4.762071 8.798599 0.000000 24 C 7.882289 2.532677 9.735017 0.000000 25 C 2.086167 7.653691 5.206249 8.108737 0.000000 26 C 8.907720 3.020791 11.032399 1.398810 9.207576 27 C 8.111614 3.764152 9.684033 1.398536 7.999674 28 C 9.986033 4.400318 12.127095 2.417286 10.082450 29 C 9.280457 4.943583 10.909301 2.417778 8.988298 30 C 10.159363 5.203887 12.076009 2.792551 9.986433 31 C 11.412417 6.607492 13.340253 4.219542 11.096608 32 H 4.768270 4.222757 4.825186 5.677403 5.909051 33 H 3.240025 3.777738 6.089206 4.646135 3.879405 34 H 2.643095 4.398665 5.188971 5.923378 4.126216 35 H 6.313808 4.842001 5.709829 4.819741 6.491892 36 H 5.974118 5.788547 4.302576 6.340995 6.424101 37 H 6.864541 4.693792 5.912111 5.331209 7.509906 38 H 3.744697 5.587957 5.046311 5.588227 3.223231 39 H 4.671363 7.182123 3.363702 7.315510 4.221489 40 H 4.585871 8.498553 2.156134 9.954793 5.815742 41 H 5.639017 9.353115 2.136565 9.739176 5.283282 42 H 1.077135 6.816098 4.893392 8.224557 3.142609 43 H 7.505053 1.076257 9.765659 2.938772 8.437265 44 H 3.126886 8.501759 5.732317 8.719313 1.077002 45 H 9.007715 2.723254 11.278553 2.156183 9.526622 46 H 7.524721 4.024161 8.780426 2.138874 7.309517 47 H 10.823606 5.059514 13.114786 3.397059 10.978061 48 H 9.645447 5.881635 11.057966 3.397750 9.138435 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799707 6.115553 8.060041 7.489732 8.366104 33 H 5.697528 4.984196 6.802496 6.215389 7.030293 34 H 6.919491 6.431287 8.153874 7.742896 8.521883 35 H 6.168260 4.571757 7.093142 5.752094 6.919092 36 H 7.648410 6.265798 8.688116 7.493862 8.624587 37 H 6.513090 5.466316 7.587158 6.705833 7.675057 38 H 6.888425 5.279177 7.749999 6.355901 7.521753 39 H 8.694021 6.916209 9.573249 7.985597 9.262331 40 H 11.120187 10.203278 12.349202 11.527143 12.540371 41 H 11.113075 9.382153 12.035759 10.450997 11.738699 42 H 9.184681 8.609367 10.342462 9.833724 10.642386 43 H 2.912382 4.307192 4.245364 5.305697 5.284012 44 H 9.821019 8.469976 10.594146 9.350044 10.381539 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762825 0.000000 33 H 8.347515 3.321918 0.000000 34 H 9.891045 2.564452 1.773120 0.000000 35 H 8.154564 3.051489 4.236491 4.682871 0.000000 36 H 9.893336 2.504635 4.716485 4.516005 1.771004 37 H 8.972701 2.479604 4.892111 4.822747 1.768408 38 H 8.692959 4.021731 2.539353 3.480363 3.449261 39 H 10.407868 4.271559 4.487452 4.651985 3.446746 40 H 13.893089 4.515335 6.118428 4.701976 6.465940 41 H 12.875865 5.759332 6.552770 6.205840 5.491397 42 H 11.941770 4.685868 3.632966 2.541509 6.705513 43 H 6.617420 5.156687 4.593949 5.158979 5.900079 44 H 11.403842 6.843412 4.766230 5.174157 7.101231 45 H 4.570839 6.836192 5.865065 6.895746 6.652783 46 H 4.586158 5.541059 4.535055 5.966421 3.686358 47 H 2.666695 8.938639 7.669779 8.971596 8.119368 48 H 2.667235 8.011639 6.728060 8.300529 5.950328 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930631 4.789799 0.000000 39 H 3.049375 4.601067 2.388797 0.000000 40 H 4.991423 6.190267 5.969488 4.938538 0.000000 41 H 4.431858 6.197473 4.713959 2.494736 4.285381 42 H 6.209021 6.989434 4.556516 5.338144 4.226638 43 H 6.830717 5.667193 6.562978 8.233755 9.336193 44 H 7.100971 8.264488 3.740768 4.579018 6.583860 45 H 7.983028 6.760851 7.384988 9.195109 11.159228 46 H 5.409470 4.816054 4.413040 5.909726 9.447327 47 H 9.682680 8.515696 8.761890 10.623750 13.249907 48 H 7.714759 7.085840 6.473802 7.966036 11.864714 41 42 43 44 45 41 H 0.000000 42 H 6.128391 0.000000 43 H 10.391948 7.462649 0.000000 44 H 5.479767 4.155134 9.288910 0.000000 45 H 11.553199 9.164840 2.250788 10.217503 0.000000 46 H 8.368591 8.082502 4.773565 7.752367 4.281213 47 H 13.082164 11.135074 4.694806 11.497494 2.449592 48 H 10.391719 10.284709 6.323477 9.390899 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897534 0.0621762 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1200808913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0802583016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000004 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1446. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1610 986. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1446. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2433 671. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000508 -0.000003359 -0.000002172 2 9 0.000000258 -0.000003576 -0.000000934 3 9 0.000000354 -0.000000235 -0.000000709 4 8 -0.000000280 0.000001499 0.000000708 5 7 -0.000000370 -0.000001857 0.000002882 6 7 0.000000401 0.000000239 -0.000001307 7 7 -0.000001092 -0.000000520 0.000003752 8 7 -0.000000846 -0.000002303 0.000005158 9 7 -0.000000419 0.000005366 0.000000712 10 6 0.000000165 -0.000000365 -0.000000180 11 6 0.000000463 -0.000000538 -0.000001893 12 6 -0.000000234 -0.000001717 0.000001438 13 6 0.000000035 -0.000000243 -0.000000341 14 6 0.000000762 0.000000912 -0.000003324 15 6 0.000000564 -0.000001191 -0.000001733 16 6 0.000000103 -0.000002011 -0.000000503 17 6 -0.000000083 0.000001309 0.000000011 18 6 0.000000153 -0.000000566 -0.000001370 19 6 0.000000488 -0.000001931 -0.000000790 20 6 -0.000000036 0.000001353 -0.000000088 21 6 -0.000001027 -0.000003107 0.000003782 22 6 0.000000666 -0.000002594 -0.000001637 23 6 -0.000000036 -0.000000231 -0.000000935 24 6 0.000000314 0.000000655 -0.000000804 25 6 -0.000001418 -0.000000609 0.000005494 26 6 0.000000231 -0.000000020 -0.000000963 27 6 0.000000016 0.000002606 -0.000000559 28 6 -0.000000004 0.000001160 -0.000000483 29 6 -0.000000156 0.000003754 0.000000098 30 6 -0.000000079 0.000003119 -0.000000115 31 6 -0.000000330 0.000004283 0.000000488 32 1 0.000000700 -0.000001966 -0.000002526 33 1 -0.000000354 -0.000001656 0.000001739 34 1 -0.000000037 -0.000003449 0.000000700 35 1 0.000000583 0.000002321 -0.000002701 36 1 0.000000779 0.000001350 -0.000003361 37 1 0.000001090 0.000000765 -0.000004626 38 1 -0.000000543 0.000001426 0.000001939 39 1 -0.000000177 0.000002600 0.000000392 40 1 0.000000393 -0.000003260 -0.000001247 41 1 -0.000000125 0.000002685 0.000000062 42 1 -0.000000593 -0.000004535 0.000003104 43 1 0.000000573 -0.000003419 -0.000001667 44 1 -0.000001524 0.000000325 0.000006353 45 1 0.000000353 -0.000001485 -0.000001257 46 1 -0.000000016 0.000003083 -0.000000381 47 1 0.000000115 0.000000662 -0.000000530 48 1 -0.000000287 0.000005270 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006353 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 0.000000302 RMS 0.000000078 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= 3.14D-11 DEPred=-1.91D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00138 0.00238 0.00307 0.00370 0.00640 Eigenvalues --- 0.00743 0.00989 0.01356 0.01470 0.01598 Eigenvalues --- 0.01814 0.01890 0.01947 0.02118 0.02122 Eigenvalues --- 0.02180 0.02186 0.02202 0.02229 0.02238 Eigenvalues --- 0.02242 0.02244 0.02256 0.02288 0.02295 Eigenvalues --- 0.02316 0.02319 0.02327 0.02338 0.02477 Eigenvalues --- 0.02525 0.02555 0.03193 0.03285 0.04000 Eigenvalues --- 0.04711 0.04923 0.05213 0.05608 0.05671 Eigenvalues --- 0.05753 0.05777 0.06006 0.06493 0.06608 Eigenvalues --- 0.07800 0.08258 0.08705 0.09372 0.12356 Eigenvalues --- 0.14686 0.15397 0.15624 0.15955 0.15991 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16022 Eigenvalues --- 0.16033 0.16057 0.16143 0.16666 0.17393 Eigenvalues --- 0.18585 0.19515 0.20898 0.21966 0.22233 Eigenvalues --- 0.22765 0.23034 0.23275 0.24038 0.24115 Eigenvalues --- 0.24388 0.24744 0.24919 0.25038 0.25101 Eigenvalues --- 0.25269 0.25913 0.26100 0.27299 0.27869 Eigenvalues --- 0.29050 0.29415 0.29803 0.31536 0.32227 Eigenvalues --- 0.32917 0.33410 0.34208 0.34911 0.34963 Eigenvalues --- 0.35040 0.35067 0.35388 0.35485 0.35930 Eigenvalues --- 0.35946 0.35990 0.36002 0.36051 0.36121 Eigenvalues --- 0.36151 0.36283 0.36491 0.36569 0.36616 Eigenvalues --- 0.37715 0.41768 0.42797 0.42997 0.43469 Eigenvalues --- 0.43814 0.45244 0.45950 0.46355 0.46771 Eigenvalues --- 0.47219 0.47403 0.48011 0.48183 0.48499 Eigenvalues --- 0.48848 0.49538 0.49925 0.51772 0.52743 Eigenvalues --- 0.53751 0.53906 0.56380 0.57661 0.62168 Eigenvalues --- 0.65259 0.66852 1.29393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.15662443D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37690076D-03 Quartic linear search produced a step of -0.77256. Iteration 1 RMS(Cart)= 0.00004291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 -0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 -0.00000 0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 -0.00000 0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 -0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 -0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 0.00000 2.04012 R38 2.03549 0.00000 -0.00000 0.00000 -0.00000 2.03549 R39 2.03383 0.00000 -0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 -0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 -0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 -0.00000 0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 -0.00000 0.00000 2.04232 R45 2.61172 -0.00000 -0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 0.00000 2.04031 R47 2.64338 -0.00000 -0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 -0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 -0.00000 0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 -0.00000 0.00000 1.55971 A2 1.86543 -0.00000 -0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 -0.00000 0.00000 2.26886 A6 1.95420 -0.00000 -0.00000 0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 -0.00000 0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 -0.00000 0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 -0.00000 0.00000 -0.00000 1.92979 A12 1.92138 0.00000 -0.00000 0.00000 -0.00000 1.92137 A13 1.91147 0.00000 -0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 -0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 -0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 0.00000 1.91428 A20 1.88460 -0.00000 -0.00000 0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 -0.00000 0.00000 1.88114 A24 1.88990 -0.00000 -0.00000 0.00000 -0.00000 1.88990 A25 1.95397 0.00000 -0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 -0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 -0.00000 0.00000 -0.00000 2.03369 A30 1.91553 -0.00000 -0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 -0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 -0.00000 0.00000 1.92208 A33 1.90204 0.00000 -0.00000 0.00000 0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 0.00000 1.98668 A37 2.11773 -0.00000 -0.00000 0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 -0.00000 0.00000 2.17876 A39 2.07522 0.00000 -0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 0.00000 2.04802 A41 2.15992 -0.00000 -0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 -0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 -0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 -0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 0.00000 -0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 -0.00000 -0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92432 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 -0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 -0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 -0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 -0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 -0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 0.00000 -0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 -0.00000 -0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 0.00000 -0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 -0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 -0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 -0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 -0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 -0.00000 -0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 0.00000 0.00000 -0.00000 0.00000 2.09065 A79 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A80 2.09160 -0.00000 -0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 0.00000 -0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 -0.00000 -0.00000 0.00000 -0.00000 3.14189 D1 0.00555 -0.00000 -0.00000 -0.00000 -0.00000 0.00555 D2 -3.12944 0.00000 0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 0.00000 0.00000 -0.00000 0.00000 -0.00501 D4 3.13680 -0.00000 -0.00000 -0.00000 -0.00000 3.13680 D5 -2.88292 0.00000 -0.00001 -0.00000 -0.00001 -2.88293 D6 -0.80603 -0.00000 -0.00001 -0.00000 -0.00001 -0.80604 D7 1.31715 -0.00000 -0.00001 -0.00000 -0.00001 1.31714 D8 3.02619 0.00000 0.00001 0.00000 0.00001 3.02620 D9 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D10 -1.01323 0.00000 0.00001 0.00000 0.00001 -1.01322 D11 1.06157 0.00000 0.00001 0.00000 0.00001 1.06158 D12 3.12966 0.00000 0.00001 0.00000 0.00001 3.12968 D13 1.96781 0.00000 0.00002 0.00000 0.00002 1.96783 D14 -2.24057 0.00000 0.00002 0.00000 0.00002 -2.24055 D15 -0.17248 0.00000 0.00002 0.00000 0.00002 -0.17246 D16 -0.02138 -0.00000 -0.00000 -0.00000 -0.00000 -0.02138 D17 3.12590 -0.00000 -0.00000 -0.00000 -0.00000 3.12590 D18 -3.01537 -0.00000 -0.00001 -0.00000 -0.00001 -3.01538 D19 0.13191 -0.00000 -0.00001 -0.00000 -0.00001 0.13190 D20 -0.00441 -0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.13032 -0.00000 -0.00000 0.00000 -0.00000 3.13032 D22 0.00040 0.00000 0.00000 -0.00000 0.00000 0.00040 D23 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13818 D24 -0.00413 -0.00000 -0.00000 -0.00000 -0.00000 -0.00413 D25 3.13205 -0.00000 0.00000 -0.00000 0.00000 3.13205 D26 0.01740 0.00000 0.00000 0.00000 0.00000 0.01740 D27 -3.13018 0.00000 0.00000 0.00000 0.00000 -3.13018 D28 -0.00813 -0.00000 -0.00000 0.00000 -0.00000 -0.00813 D29 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D30 -0.91865 0.00000 0.00001 -0.00000 0.00001 -0.91864 D31 1.23422 0.00000 0.00001 -0.00000 0.00001 1.23423 D32 -2.99910 0.00000 0.00001 -0.00000 0.00001 -2.99909 D33 -2.97989 0.00000 0.00001 -0.00000 0.00001 -2.97988 D34 -0.82702 0.00000 0.00001 -0.00000 0.00001 -0.82701 D35 1.22285 0.00000 0.00001 -0.00000 0.00001 1.22286 D36 1.17618 0.00000 0.00001 -0.00000 0.00001 1.17620 D37 -2.95413 0.00000 0.00001 -0.00000 0.00001 -2.95412 D38 -0.90426 0.00000 0.00001 -0.00000 0.00001 -0.90425 D39 1.28842 -0.00000 0.00000 -0.00000 0.00000 1.28842 D40 -0.79379 0.00000 0.00000 -0.00000 0.00000 -0.79379 D41 -2.89761 0.00000 0.00000 -0.00000 0.00000 -2.89761 D42 -2.94919 -0.00000 0.00000 0.00000 0.00000 -2.94919 D43 1.25178 -0.00000 0.00000 -0.00000 0.00000 1.25178 D44 -0.85204 -0.00000 0.00000 -0.00000 0.00000 -0.85204 D45 -0.83386 0.00000 0.00000 -0.00000 0.00000 -0.83386 D46 -2.91608 0.00000 0.00000 -0.00000 0.00000 -2.91608 D47 1.26329 0.00000 0.00000 -0.00000 0.00000 1.26329 D48 -3.03771 0.00000 0.00001 -0.00000 0.00001 -3.03770 D49 0.10449 0.00000 0.00001 -0.00000 0.00001 0.10450 D50 1.18643 0.00000 0.00001 -0.00000 0.00001 1.18643 D51 -1.95455 0.00000 0.00001 -0.00000 0.00001 -1.95454 D52 -0.93476 0.00000 0.00001 -0.00000 0.00001 -0.93475 D53 2.20745 0.00000 0.00001 -0.00000 0.00001 2.20746 D54 1.12727 -0.00000 0.00000 0.00000 0.00001 1.12727 D55 -0.97175 -0.00000 0.00001 0.00000 0.00001 -0.97174 D56 -3.06665 -0.00000 0.00001 0.00000 0.00001 -3.06665 D57 -1.03969 -0.00000 0.00000 0.00000 0.00000 -1.03969 D58 -3.13871 -0.00000 0.00000 0.00000 0.00001 -3.13870 D59 1.04957 -0.00000 0.00000 0.00000 0.00001 1.04958 D60 -3.11193 0.00000 0.00000 0.00000 0.00001 -3.11192 D61 1.07224 0.00000 0.00000 0.00000 0.00001 1.07225 D62 -1.02266 0.00000 0.00000 0.00000 0.00001 -1.02265 D63 1.84807 0.00000 0.00003 -0.00000 0.00003 1.84810 D64 -1.28617 0.00000 0.00003 -0.00000 0.00003 -1.28614 D65 -2.27362 0.00000 0.00003 -0.00000 0.00003 -2.27359 D66 0.87533 0.00000 0.00003 -0.00000 0.00003 0.87535 D67 -0.18331 0.00000 0.00003 -0.00000 0.00003 -0.18328 D68 2.96564 0.00000 0.00003 -0.00000 0.00003 2.96567 D69 0.00602 0.00000 -0.00000 0.00000 -0.00000 0.00602 D70 3.13936 -0.00000 -0.00000 0.00000 -0.00000 3.13936 D71 -3.13616 0.00000 -0.00000 -0.00000 -0.00000 -3.13616 D72 -0.00282 -0.00000 -0.00000 0.00000 -0.00000 -0.00283 D73 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D74 0.00703 0.00000 -0.00000 -0.00000 -0.00000 0.00703 D75 0.00093 -0.00000 0.00000 -0.00000 0.00000 0.00093 D76 -3.13398 0.00000 0.00000 -0.00000 0.00000 -3.13398 D77 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D78 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00248 D79 0.00264 0.00000 0.00000 -0.00000 0.00000 0.00264 D80 -3.13593 0.00000 0.00000 -0.00000 0.00000 -3.13593 D81 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D82 -3.14078 0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D84 -0.00600 -0.00000 0.00000 0.00000 0.00000 -0.00600 D85 0.00377 -0.00000 -0.00000 0.00000 -0.00000 0.00377 D86 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13806 D87 -3.14110 -0.00000 -0.00001 0.00000 -0.00000 -3.14111 D88 0.00025 -0.00000 -0.00000 0.00000 0.00000 0.00025 D89 -3.05526 -0.00000 0.00001 0.00001 0.00002 -3.05524 D90 0.08619 0.00000 0.00002 0.00001 0.00002 0.08621 D91 0.08974 0.00000 0.00002 0.00001 0.00002 0.08976 D92 -3.05200 0.00000 0.00002 0.00001 0.00003 -3.05198 D93 -3.14150 -0.00000 -0.00000 0.00000 -0.00000 -3.14150 D94 -0.00053 -0.00000 0.00000 -0.00000 0.00000 -0.00053 D95 -0.00295 -0.00000 0.00000 0.00000 0.00000 -0.00295 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13977 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D98 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D99 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D100 3.14055 -0.00000 -0.00000 0.00000 -0.00000 3.14055 D101 -3.13887 0.00000 0.00000 -0.00000 0.00000 -3.13887 D102 0.00939 0.00000 0.00000 0.00000 0.00000 0.00939 D103 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D111 3.13307 0.00000 -0.00000 -0.00000 -0.00000 3.13306 D112 -0.00510 0.00000 -0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 -0.00000 0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 -0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 -0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 0.00000 0.00000 -0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.735325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573160 2.602396 2 9 0 -3.555968 -0.942264 1.735044 3 9 0 -6.925338 -0.954863 -1.503809 4 8 0 -0.782271 0.312681 -1.216032 5 7 0 -2.180282 1.986195 0.808041 6 7 0 1.562385 -1.045275 0.237845 7 7 0 -1.971440 2.726869 -0.301235 8 7 0 -3.793178 3.458430 0.801923 9 7 0 8.655576 0.780408 -1.744304 10 6 0 -1.502348 -0.185901 -0.116566 11 6 0 -0.864621 -1.548208 0.272395 12 6 0 -1.373802 0.812794 1.053176 13 6 0 -2.968283 -0.396085 -0.486350 14 6 0 -0.773469 -2.475653 -0.936032 15 6 0 0.490711 -1.367162 0.889015 16 6 0 -3.929218 -0.766700 0.446880 17 6 0 -3.407847 -0.222480 -1.795840 18 6 0 2.654876 -0.936540 1.066533 19 6 0 -5.260994 -0.960863 0.140622 20 6 0 -4.735423 -0.407297 -2.156523 21 6 0 -3.275420 2.425742 1.441461 22 6 0 2.395062 -1.185970 2.386779 23 6 0 -5.638975 -0.773574 -1.176849 24 6 0 3.951079 -0.572952 0.484813 25 6 0 -2.963680 3.596883 -0.256579 26 6 0 5.120258 -0.544701 1.252204 27 6 0 4.025835 -0.245077 -0.872689 28 6 0 6.330434 -0.196287 0.684966 29 6 0 5.231503 0.104037 -1.451123 30 6 0 6.392599 0.130809 -0.673651 31 6 0 7.641066 0.489381 -1.264464 32 1 0 -1.520556 -1.988212 1.024426 33 1 0 -0.330054 1.111112 1.134378 34 1 0 -1.696957 0.379139 1.994463 35 1 0 -0.096414 -2.052509 -1.673587 36 1 0 -1.753601 -2.609444 -1.390728 37 1 0 -0.395703 -3.450307 -0.632503 38 1 0 -1.018350 1.250860 -1.305921 39 1 0 -2.679189 0.058500 -2.541331 40 1 0 -5.972367 -1.243652 0.900840 41 1 0 -5.069643 -0.271753 -3.174083 42 1 0 -3.644176 1.973906 2.347045 43 1 0 3.069486 -1.163960 3.225229 44 1 0 -3.084419 4.355388 -1.011579 45 1 0 5.089834 -0.802542 2.301307 46 1 0 3.122176 -0.267596 -1.463124 47 1 0 7.229058 -0.178231 1.284222 48 1 0 5.281139 0.356902 -2.500319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430260 0.000000 3 F 8.720036 4.673647 0.000000 4 O 4.523465 4.239945 6.279073 0.000000 5 N 4.942814 3.365668 6.042352 2.975224 0.000000 6 N 2.557727 5.333831 8.665043 3.074933 4.849999 7 N 5.855495 4.485498 6.288278 2.842408 1.350076 8 N 7.009353 4.504785 5.882514 4.799317 2.183792 9 N 9.330047 12.813870 15.679091 9.464185 11.197509 10 C 3.789012 2.866688 5.650183 1.405675 2.456114 11 C 2.830616 3.122476 6.343441 2.384346 3.809184 12 C 3.545648 2.882189 6.362572 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411107 2.823411 14 C 3.953878 4.150690 6.362442 2.802371 4.992895 15 C 1.743993 4.155949 7.803421 2.978855 4.287863 16 C 5.207843 1.352592 3.580129 3.719357 3.281409 17 C 6.196309 3.606545 3.604776 2.741573 3.628409 18 C 2.534032 6.246720 9.919047 4.310990 5.655789 19 C 6.517457 2.334446 2.339708 4.849885 4.315250 20 C 7.349439 4.101414 2.349807 4.126779 4.587613 21 C 5.786425 3.392398 5.781436 4.212255 1.339309 22 C 1.710950 5.991570 10.102472 5.032062 5.786953 23 C 7.459580 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619397 11.063314 5.107036 6.651864 25 C 6.974159 4.992116 6.161875 4.057718 2.083613 26 C 4.695260 8.698741 12.363666 6.455009 7.739548 27 C 4.961882 8.047986 10.992284 4.852511 6.805830 28 C 6.066075 9.969959 13.456659 7.379933 8.786960 29 C 6.276552 9.405639 12.202984 6.021982 7.973763 30 C 6.749781 10.292097 13.387878 7.197639 8.895625 31 C 8.172932 11.679907 14.639783 8.425329 10.148626 32 H 2.789929 2.396224 6.055695 3.295273 4.034597 33 H 3.242033 3.870874 7.397705 2.523176 2.072585 34 H 3.183085 2.295500 6.430663 3.338914 2.055196 35 H 4.383787 4.981959 6.918660 2.504771 5.178042 36 H 4.821771 3.974728 5.431140 3.084285 5.112391 37 H 3.909446 4.677909 7.044328 3.827534 5.900462 38 H 5.133288 4.527335 6.308477 0.971594 2.521832 39 H 6.389698 4.478577 4.486996 2.327945 3.896564 40 H 6.934939 2.574046 2.602669 5.817251 4.982010 41 H 8.297135 5.180765 2.588447 4.749430 5.413321 42 H 5.647110 2.981002 5.845749 4.862684 2.124070 43 H 2.443400 6.794589 11.059115 6.061460 6.582275 44 H 7.928042 5.985934 6.572192 4.656734 3.121146 45 H 4.425356 8.665452 12.604224 6.935201 7.928524 46 H 4.888331 7.435123 10.071074 3.955057 6.193046 47 H 6.764523 10.821450 14.447256 8.406763 9.666808 48 H 7.096621 9.885372 12.317136 6.198088 8.323019 6 7 8 9 10 6 N 0.000000 7 N 5.196883 0.000000 8 N 7.020228 2.251859 0.000000 9 N 7.587845 10.899754 12.985629 0.000000 10 C 3.202611 2.956075 4.401440 10.332798 0.000000 11 C 2.478809 4.453132 5.824369 10.006182 1.553662 12 C 3.569086 2.419770 3.593870 10.412271 1.543442 13 C 4.633882 3.283414 4.146973 11.750774 1.526396 14 C 2.979964 5.376276 6.881313 10.008103 2.538849 15 C 1.294650 4.923411 6.453343 8.843724 2.525640 16 C 5.502636 4.074015 4.242203 12.867474 2.558221 17 C 5.432869 3.604964 4.521720 12.105148 2.540123 18 C 1.375531 6.057570 7.807892 6.845226 4.386991 19 C 6.824593 4.961428 4.703398 14.151180 3.846314 20 C 6.767747 4.572165 4.958233 13.449886 3.829258 21 C 6.074619 2.197277 1.320427 12.458125 3.520215 22 C 2.308910 6.449967 7.897882 7.754130 4.738848 23 C 7.344030 5.144960 5.023182 14.389964 4.310597 24 C 2.447435 6.825168 8.736482 5.378926 5.500121 25 C 6.502257 1.320401 1.351911 12.047944 4.057653 26 C 3.733358 7.962947 9.781470 4.820109 6.772089 27 C 2.818189 6.717614 8.812336 4.821393 5.579967 28 C 4.863640 8.856554 10.763743 3.501652 7.873693 29 C 4.199518 7.751379 9.888025 3.502529 6.870943 30 C 5.054202 8.765578 10.816674 2.586377 7.920911 31 C 6.446896 9.916372 11.992796 1.159385 9.239897 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005844 2.714001 4.196863 9.441278 2.149738 34 H 3.967111 3.295058 3.911308 11.014279 2.193988 35 H 2.723914 5.314276 7.082702 9.199334 2.808058 36 H 4.011813 5.450751 6.766586 10.952948 2.749577 37 H 3.221148 6.383588 7.831415 10.052895 3.485283 38 H 3.783602 2.023951 4.125051 9.695275 1.926941 39 H 5.189710 3.555156 4.896718 11.385663 2.706321 40 H 7.566465 5.763457 5.183456 15.002344 4.704787 41 H 7.498225 5.181106 5.599308 13.839543 4.699082 42 H 6.377496 3.221550 2.147887 13.017199 3.914278 43 H 3.348119 7.279109 8.621778 7.725363 5.746813 44 H 7.233326 2.096517 2.143750 12.294098 4.891554 45 H 4.093860 8.312133 9.965538 5.620251 7.048632 46 H 2.435370 6.021772 8.175318 5.638785 4.817272 47 H 5.827337 9.777650 11.616695 3.482228 8.843061 48 H 4.826259 7.940568 10.142363 3.483926 7.210590 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056800 0.000000 15 C 1.499975 2.873250 3.846982 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846000 4.482389 17 C 3.535979 3.650482 1.392163 3.571555 4.870061 18 C 3.659461 4.392106 5.858623 4.258250 2.213720 19 C 4.437390 4.369081 2.443070 4.857124 5.814403 20 C 4.710035 4.805339 2.431539 4.633009 6.124469 21 C 4.792801 2.523592 3.431253 5.994656 5.373552 22 C 3.902227 4.469664 6.135493 4.769062 2.429543 23 C 5.049240 5.067669 2.784220 5.160254 6.495629 24 C 4.918049 5.531517 6.989421 5.287762 3.573274 25 C 5.581919 3.463282 3.999576 6.491100 6.155238 26 C 6.147018 6.637411 8.274610 6.576700 4.716042 27 C 5.189020 5.829591 7.006408 5.292713 4.106066 28 C 7.332580 7.778758 9.374329 7.634696 5.959442 29 C 6.546996 7.099571 8.271481 6.555899 5.487784 30 C 7.508751 7.985238 9.377570 7.629877 6.286344 31 C 8.880339 9.313641 10.674634 8.927693 7.694920 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165104 2.622156 34 H 2.715320 1.085590 2.893385 4.194099 3.009564 35 H 2.152047 4.156551 3.521492 1.086941 2.716863 36 H 2.163905 4.222395 2.681848 1.088718 3.431826 37 H 2.157940 4.687453 3.995974 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752824 3.734843 39 H 3.713654 3.897881 2.124422 3.553968 4.883447 40 H 5.155265 5.039739 3.415726 5.649820 6.464269 41 H 5.584779 5.718846 3.413953 5.321950 6.973251 42 H 4.943216 2.859524 3.755238 6.230420 5.512339 43 H 4.933971 5.326179 7.128823 5.814202 3.485580 44 H 6.436500 4.442904 4.781824 7.211749 7.010093 45 H 6.334669 6.778328 8.536363 6.903476 4.844099 46 H 4.532829 5.264297 6.169626 4.508813 3.696783 47 H 8.270930 8.662836 10.352206 8.616735 6.853836 48 H 7.006266 7.558003 8.525024 6.865030 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615369 6.742378 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407100 4.184583 6.827438 4.135672 4.806580 22 C 6.628387 7.217781 1.368491 7.981922 8.490686 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882769 7.712197 1.466539 9.226658 9.080716 25 C 4.524155 4.141755 7.339667 5.119421 4.773083 26 C 9.087951 9.062173 2.503222 10.448885 10.429418 27 C 8.080608 7.490817 2.473507 9.369330 8.856308 28 C 10.278255 10.049338 3.768726 11.629363 11.426801 29 C 9.395712 8.652387 3.749720 10.665840 10.004932 30 C 10.421181 9.870808 4.258878 11.732902 11.239276 31 C 11.763414 11.084565 5.685850 13.059120 12.440952 32 H 2.761757 3.825385 4.306044 3.978370 4.790939 33 H 4.117379 4.453925 3.620399 5.440110 5.704636 34 H 2.948041 4.201842 4.640099 4.234936 5.203983 35 H 4.565093 3.785438 4.040203 5.581750 4.945741 36 H 3.392022 2.932275 5.317087 4.167092 3.785122 37 H 4.566459 4.565658 4.302532 5.519612 5.515045 38 H 3.951710 2.849639 4.889361 4.998423 4.158081 39 H 3.342594 1.079652 6.516060 3.859752 2.143161 40 H 2.146629 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347058 4.695046 7.056094 4.011891 5.209902 43 H 7.540484 8.249446 2.209884 8.885546 9.510646 44 H 5.392270 4.655807 8.078524 5.858973 5.169127 45 H 9.207795 9.451648 2.733430 10.575124 10.796487 46 H 7.322525 6.538649 2.658011 8.563303 7.889371 47 H 11.205114 11.073955 4.641720 12.566691 12.451506 48 H 9.735458 8.736730 4.614400 10.947495 10.051553 21 22 23 24 25 21 C 0.000000 22 C 6.789143 0.000000 23 C 4.762096 8.798595 0.000000 24 C 7.882234 2.532677 9.735014 0.000000 25 C 2.086167 7.653701 5.206246 8.108703 0.000000 26 C 8.907680 3.020791 11.032397 1.398810 9.207562 27 C 8.111528 3.764151 9.684027 1.398536 7.999598 28 C 9.985978 4.400318 12.127093 2.417286 10.082420 29 C 9.280360 4.943582 10.909295 2.417778 8.988210 30 C 10.159281 5.203887 12.076005 2.792551 9.986369 31 C 11.412326 6.607491 13.340248 4.219541 11.096532 32 H 4.768276 4.222755 4.825177 5.677405 5.909049 33 H 3.240020 3.777744 6.089208 4.646085 3.879408 34 H 2.643093 4.398648 5.188975 5.923329 4.126215 35 H 6.313821 4.841995 5.709852 4.819748 6.491899 36 H 5.974138 5.788544 4.302592 6.341003 6.424101 37 H 6.864550 4.693789 5.912117 5.331235 7.509908 38 H 3.744705 5.587984 5.046303 5.588223 3.223236 39 H 4.671398 7.182131 3.363702 7.315513 4.221514 40 H 4.585875 8.498541 2.156133 9.954782 5.815719 41 H 5.639057 9.353117 2.136565 9.739182 5.283300 42 H 1.077135 6.816069 4.893434 8.224493 3.142609 43 H 7.505039 1.076257 9.765653 2.938771 8.437280 44 H 3.126886 8.501777 5.732305 8.719286 1.077002 45 H 9.007698 2.723255 11.278553 2.156183 9.526637 46 H 7.524620 4.024159 8.780418 2.138874 7.309418 47 H 10.823560 5.059515 13.114785 3.397059 10.978044 48 H 9.645332 5.881634 11.057959 3.397750 9.138320 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799707 6.115556 8.060042 7.489736 8.366106 33 H 5.697500 4.984108 6.802453 6.215298 7.030222 34 H 6.919455 6.431218 8.153828 7.742822 8.521820 35 H 6.168258 4.571782 7.093145 5.752119 6.919106 36 H 7.648411 6.265818 8.688122 7.493884 8.624602 37 H 6.513101 5.466369 7.587179 6.705888 7.675097 38 H 6.888437 5.279140 7.750000 6.355859 7.521731 39 H 8.694029 6.916204 9.573256 7.985592 9.262332 40 H 11.120176 10.203264 12.349190 11.527128 12.540356 41 H 11.113083 9.382156 12.035768 10.451001 11.738705 42 H 9.184627 8.609277 10.342393 9.833624 10.642296 43 H 2.912383 4.307190 4.245364 5.305695 5.284011 44 H 9.821014 8.469905 10.594124 9.349959 10.381480 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347440 3.321926 0.000000 34 H 9.890978 2.564457 1.773120 0.000000 35 H 8.154580 3.051489 4.236478 4.682866 0.000000 36 H 9.893352 2.504637 4.716479 4.516010 1.771004 37 H 8.972745 2.479602 4.892107 4.822745 1.768409 38 H 8.692931 4.021730 2.539358 3.480365 3.449260 39 H 10.407868 4.271543 4.487456 4.651990 3.446748 40 H 13.893073 4.515336 6.118426 4.701976 6.465968 41 H 12.875872 5.759316 6.552774 6.205847 5.491410 42 H 11.941671 4.685879 3.632957 2.541507 6.705529 43 H 6.617418 5.156686 4.593962 5.158965 5.900071 44 H 11.403771 6.843409 4.766234 5.174157 7.101237 45 H 4.570839 6.836190 5.865065 6.895728 6.652771 46 H 4.586158 5.541063 4.534947 5.966340 3.686398 47 H 2.666694 8.938639 7.669748 8.971558 8.119366 48 H 2.667234 8.011644 6.727952 8.300445 5.950364 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930615 4.789797 0.000000 39 H 3.049348 4.601051 2.388796 0.000000 40 H 4.991458 6.190287 5.969478 4.938538 0.000000 41 H 4.431849 6.197464 4.713953 2.494737 4.285381 42 H 6.209051 6.989447 4.556525 5.338183 4.226660 43 H 6.830714 5.667187 6.563009 8.233765 9.336179 44 H 7.100965 8.264488 3.740771 4.579039 6.583831 45 H 7.983021 6.760844 7.385016 9.195122 11.159219 46 H 5.409500 4.816124 4.412978 5.909713 9.447312 47 H 9.682682 8.515709 8.761900 10.623760 13.249895 48 H 7.714789 7.085909 6.473740 7.966025 11.864697 41 42 43 44 45 41 H 0.000000 42 H 6.128442 0.000000 43 H 10.391951 7.462618 0.000000 44 H 5.479779 4.155135 9.288934 0.000000 45 H 11.553207 9.164807 2.250792 10.217528 0.000000 46 H 8.368590 8.082403 4.773562 7.752270 4.281213 47 H 13.082174 11.135013 4.694807 11.497488 2.449593 48 H 10.391721 10.284595 6.323474 9.390783 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897526 0.0621766 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1210264825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0812039022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3458 795. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1469 393. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000646 -0.000003349 -0.000002101 2 9 0.000000389 -0.000003607 -0.000000918 3 9 0.000000230 -0.000000247 -0.000000783 4 8 -0.000000208 0.000001409 0.000000621 5 7 -0.000000578 -0.000001845 0.000002979 6 7 0.000000318 0.000000177 -0.000001420 7 7 -0.000000994 -0.000000196 0.000004001 8 7 -0.000001160 -0.000002373 0.000005151 9 7 -0.000000351 0.000005351 0.000000715 10 6 0.000000040 -0.000000364 -0.000000019 11 6 0.000000506 -0.000000643 -0.000001967 12 6 -0.000000255 -0.000001976 0.000001360 13 6 0.000000107 -0.000000324 -0.000000253 14 6 0.000000751 0.000001044 -0.000003257 15 6 0.000000468 -0.000001079 -0.000001779 16 6 0.000000218 -0.000001973 -0.000000707 17 6 -0.000000110 0.000001354 -0.000000023 18 6 0.000000353 -0.000000581 -0.000001280 19 6 0.000000262 -0.000001970 -0.000000923 20 6 -0.000000018 0.000001385 -0.000000129 21 6 -0.000000849 -0.000003088 0.000003723 22 6 0.000000498 -0.000002537 -0.000001635 23 6 0.000000162 -0.000000262 -0.000000636 24 6 0.000000203 0.000000653 -0.000000876 25 6 -0.000001217 -0.000000713 0.000005317 26 6 0.000000253 0.000000006 -0.000000916 27 6 0.000000017 0.000002556 -0.000000457 28 6 0.000000068 0.000001209 -0.000000583 29 6 -0.000000051 0.000003771 0.000000038 30 6 -0.000000045 0.000003111 -0.000000065 31 6 -0.000000487 0.000004265 0.000000485 32 1 0.000000699 -0.000001945 -0.000002522 33 1 -0.000000350 -0.000001684 0.000001684 34 1 -0.000000043 -0.000003344 0.000000769 35 1 0.000000562 0.000002290 -0.000002704 36 1 0.000000764 0.000001332 -0.000003382 37 1 0.000001097 0.000000743 -0.000004628 38 1 -0.000000518 0.000001478 0.000001950 39 1 -0.000000195 0.000002613 0.000000378 40 1 0.000000443 -0.000003266 -0.000001244 41 1 -0.000000121 0.000002692 0.000000058 42 1 -0.000000570 -0.000004494 0.000003104 43 1 0.000000541 -0.000003439 -0.000001653 44 1 -0.000001565 0.000000357 0.000006365 45 1 0.000000359 -0.000001465 -0.000001255 46 1 -0.000000036 0.000003071 -0.000000414 47 1 0.000000075 0.000000663 -0.000000518 48 1 -0.000000306 0.000005235 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006365 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000026 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 83 DE= -9.41D-11 DEPred=-3.74D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00130 0.00213 0.00306 0.00345 0.00645 Eigenvalues --- 0.00746 0.00987 0.01393 0.01469 0.01597 Eigenvalues --- 0.01809 0.01890 0.01942 0.02116 0.02122 Eigenvalues --- 0.02180 0.02186 0.02200 0.02228 0.02237 Eigenvalues --- 0.02241 0.02245 0.02256 0.02288 0.02296 Eigenvalues --- 0.02316 0.02319 0.02326 0.02336 0.02472 Eigenvalues --- 0.02527 0.02558 0.03192 0.03285 0.04015 Eigenvalues --- 0.04733 0.04919 0.05237 0.05606 0.05670 Eigenvalues --- 0.05750 0.05774 0.06007 0.06473 0.06609 Eigenvalues --- 0.07811 0.08261 0.08670 0.09378 0.12384 Eigenvalues --- 0.14811 0.15378 0.15629 0.15937 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16021 Eigenvalues --- 0.16032 0.16060 0.16140 0.16651 0.17396 Eigenvalues --- 0.18578 0.19598 0.21139 0.21962 0.22227 Eigenvalues --- 0.22858 0.23061 0.23242 0.24048 0.24053 Eigenvalues --- 0.24419 0.24752 0.24898 0.25031 0.25124 Eigenvalues --- 0.25276 0.25907 0.26189 0.27319 0.27983 Eigenvalues --- 0.29064 0.29420 0.29810 0.31557 0.32225 Eigenvalues --- 0.32926 0.33428 0.34213 0.34897 0.34965 Eigenvalues --- 0.35033 0.35073 0.35377 0.35488 0.35929 Eigenvalues --- 0.35943 0.35984 0.36005 0.36051 0.36136 Eigenvalues --- 0.36151 0.36289 0.36486 0.36578 0.36614 Eigenvalues --- 0.37625 0.41770 0.42828 0.42993 0.43485 Eigenvalues --- 0.43841 0.45339 0.46042 0.46414 0.46696 Eigenvalues --- 0.47227 0.47393 0.48006 0.48186 0.48497 Eigenvalues --- 0.48883 0.49520 0.49938 0.51800 0.52790 Eigenvalues --- 0.53749 0.53969 0.56436 0.57659 0.62240 Eigenvalues --- 0.65362 0.66785 1.29367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.10216921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73816 0.26184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 -0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 -0.00000 0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 -0.00000 0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 -0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 -0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 -0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 0.00000 2.63081 R26 2.05402 0.00000 -0.00000 0.00000 0.00000 2.05402 R27 2.05738 0.00000 -0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 0.00000 2.60831 R30 2.62305 -0.00000 -0.00000 0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 -0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 -0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 -0.00000 0.00000 0.00000 2.61417 R35 2.03876 -0.00000 -0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 -0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 -0.00000 0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 -0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 0.00000 2.61172 R46 2.04031 0.00000 -0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 -0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 -0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 -0.00000 0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 0.00000 -0.00000 0.00000 0.00000 2.09281 A4 1.91243 -0.00000 -0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 -0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 -0.00000 0.00000 -0.00000 1.79131 A9 1.87188 -0.00000 -0.00000 0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 0.00000 -0.00000 0.00000 1.91147 A14 1.93124 0.00000 -0.00000 0.00000 0.00000 1.93124 A15 1.93817 0.00000 -0.00000 0.00000 0.00000 1.93817 A16 1.94762 -0.00000 -0.00000 0.00000 -0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 -0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 -0.00000 0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 -0.00000 0.00000 0.00000 1.88114 A24 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 0.00000 -0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 -0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 -0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 -0.00000 -0.00000 0.00000 0.00000 1.89824 A35 1.89533 -0.00000 -0.00000 0.00000 0.00000 1.89533 A36 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D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D122 3.14078 0.00000 -0.00000 0.00000 0.00000 3.14078 D123 -3.14156 0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 -0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.342357D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573174 2.602388 2 9 0 -3.555965 -0.942262 1.735044 3 9 0 -6.925343 -0.954851 -1.503800 4 8 0 -0.782272 0.312678 -1.216038 5 7 0 -2.180275 1.986192 0.808042 6 7 0 1.562384 -1.045280 0.237840 7 7 0 -1.971437 2.726866 -0.301234 8 7 0 -3.793166 3.458432 0.801935 9 7 0 8.655576 0.780420 -1.744294 10 6 0 -1.502348 -0.185904 -0.116570 11 6 0 -0.864623 -1.548213 0.272387 12 6 0 -1.373797 0.812788 1.053173 13 6 0 -2.968285 -0.396084 -0.486351 14 6 0 -0.773472 -2.475655 -0.936043 15 6 0 0.490710 -1.367171 0.889007 16 6 0 -3.929218 -0.766697 0.446881 17 6 0 -3.407851 -0.222478 -1.795840 18 6 0 2.654874 -0.936545 1.066530 19 6 0 -5.260995 -0.960856 0.140627 20 6 0 -4.735428 -0.407292 -2.156520 21 6 0 -3.275407 2.425742 1.441469 22 6 0 2.395059 -1.185981 2.386774 23 6 0 -5.638979 -0.773566 -1.176843 24 6 0 3.951077 -0.572954 0.484812 25 6 0 -2.963674 3.596883 -0.256572 26 6 0 5.120250 -0.544671 1.252212 27 6 0 4.025841 -0.245105 -0.872696 28 6 0 6.330426 -0.196253 0.684977 29 6 0 5.231509 0.104011 -1.451127 30 6 0 6.392598 0.130814 -0.673646 31 6 0 7.641065 0.489390 -1.264456 32 1 0 -1.520558 -1.988218 1.024417 33 1 0 -0.330047 1.111104 1.134371 34 1 0 -1.696949 0.379133 1.994460 35 1 0 -0.096416 -2.052510 -1.673596 36 1 0 -1.753604 -2.609443 -1.390739 37 1 0 -0.395707 -3.450310 -0.632516 38 1 0 -1.018350 1.250858 -1.305924 39 1 0 -2.679194 0.058499 -2.541333 40 1 0 -5.972367 -1.243642 0.900846 41 1 0 -5.069650 -0.271748 -3.174079 42 1 0 -3.644160 1.973906 2.347056 43 1 0 3.069482 -1.163974 3.225225 44 1 0 -3.084416 4.355388 -1.011571 45 1 0 5.089820 -0.802488 2.301321 46 1 0 3.122187 -0.267648 -1.463138 47 1 0 7.229044 -0.178172 1.284241 48 1 0 5.281151 0.356855 -2.500328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720032 4.673647 0.000000 4 O 4.523467 4.239945 6.279073 0.000000 5 N 4.942812 3.365665 6.042353 2.975224 0.000000 6 N 2.557727 5.333829 8.665044 3.074934 4.849994 7 N 5.855496 4.485494 6.288274 2.842408 1.350076 8 N 7.009349 4.504782 5.882518 4.799319 2.183792 9 N 9.330047 12.813866 15.679095 9.464186 11.197498 10 C 3.789011 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122478 6.343441 2.384345 3.809184 12 C 3.545646 2.882188 6.362573 2.397776 1.444774 13 C 4.969486 2.361838 4.123801 2.411107 2.823412 14 C 3.953877 4.150695 6.362445 2.802369 4.992896 15 C 1.743993 4.155948 7.803421 2.978857 4.287861 16 C 5.207839 1.352592 3.580129 3.719357 3.281408 17 C 6.196307 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246716 9.919047 4.310991 5.655782 19 C 6.517452 2.334446 2.339707 4.849885 4.315249 20 C 7.349436 4.101414 2.349807 4.126779 4.587614 21 C 5.786420 3.392396 5.781441 4.212257 1.339309 22 C 1.710950 5.991564 10.102469 5.032063 5.786947 23 C 7.459576 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619393 11.063315 5.107037 6.651855 25 C 6.974158 4.992111 6.161873 4.057720 2.083613 26 C 4.695259 8.698730 12.363663 6.455004 7.739523 27 C 4.961883 8.047988 10.992291 4.852521 6.805839 28 C 6.066075 9.969950 13.456657 7.379928 8.786936 29 C 6.276552 9.405640 12.202992 6.021990 7.973768 30 C 6.749781 10.292093 13.387881 7.197640 8.895615 31 C 8.172932 11.679902 14.639787 8.425330 10.148615 32 H 2.789928 2.396226 6.055694 3.295273 4.034598 33 H 3.242034 3.870874 7.397705 2.523175 2.072585 34 H 3.183080 2.295500 6.430664 3.338914 2.055196 35 H 4.383787 4.981964 6.918665 2.504770 5.178041 36 H 4.821771 3.974735 5.431145 3.084282 5.112392 37 H 3.909446 4.677914 7.044331 3.827533 5.900462 38 H 5.133290 4.527334 6.308477 0.971594 2.521833 39 H 6.389697 4.478577 4.486996 2.327945 3.896567 40 H 6.934934 2.574047 2.602669 5.817251 4.982008 41 H 8.297132 5.180765 2.588447 4.749430 5.413324 42 H 5.647103 2.981002 5.845757 4.862686 2.124070 43 H 2.443400 6.794582 11.059111 6.061462 6.582269 44 H 7.928042 5.985929 6.572188 4.656735 3.121146 45 H 4.425355 8.665437 12.604217 6.935191 7.928486 46 H 4.888333 7.435132 10.071085 3.955077 6.193073 47 H 6.764523 10.821437 14.447252 8.406754 9.666774 48 H 7.096622 9.885378 12.317148 6.198101 8.323036 6 7 8 9 10 6 N 0.000000 7 N 5.196881 0.000000 8 N 7.020224 2.251859 0.000000 9 N 7.587846 10.899746 12.985615 0.000000 10 C 3.202610 2.956074 4.401442 10.332796 0.000000 11 C 2.478809 4.453131 5.824369 10.006184 1.553662 12 C 3.569081 2.419770 3.593870 10.412261 1.543442 13 C 4.633882 3.283411 4.146975 11.750775 1.526396 14 C 2.979966 5.376274 6.881316 10.008108 2.538849 15 C 1.294650 4.923411 6.453342 8.843724 2.525640 16 C 5.502636 4.074011 4.242203 12.867473 2.558222 17 C 5.432871 3.604964 4.521726 12.105152 2.540123 18 C 1.375531 6.057566 7.807884 6.845226 4.386990 19 C 6.824593 4.961424 4.703398 14.151180 3.846314 20 C 6.767749 4.572164 4.958239 13.449891 3.829258 21 C 6.074614 2.197278 1.320427 12.458111 3.520217 22 C 2.308910 6.449965 7.897874 7.754130 4.738846 23 C 7.344031 5.144957 5.023186 14.389968 4.310597 24 C 2.447436 6.825163 8.736472 5.378926 5.500119 25 C 6.502254 1.320401 1.351911 12.047935 4.057653 26 C 3.733359 7.962925 9.781440 4.820109 6.772081 27 C 2.818189 6.717628 8.812346 4.821393 5.579973 28 C 4.863641 8.856532 10.763713 3.501652 7.873686 29 C 4.199519 7.751390 9.888033 3.502529 6.870947 30 C 5.054203 8.765572 10.816662 2.586377 7.920909 31 C 6.446896 9.916365 11.992783 1.159385 9.239895 32 H 3.318488 4.918603 5.905950 10.903431 2.133194 33 H 3.005837 2.714002 4.196862 9.441265 2.149738 34 H 3.967104 3.295058 3.911308 11.014267 2.193989 35 H 2.723916 5.314275 7.082704 9.199340 2.808058 36 H 4.011814 5.450749 6.766590 10.952954 2.749577 37 H 3.221150 6.383587 7.831417 10.052902 3.485283 38 H 3.783602 2.023951 4.125053 9.695273 1.926941 39 H 5.189712 3.555157 4.896725 11.385669 2.706321 40 H 7.566465 5.763452 5.183455 15.002343 4.704787 41 H 7.498227 5.181105 5.599316 13.839551 4.699082 42 H 6.377489 3.221550 2.147887 13.017182 3.914281 43 H 3.348119 7.279108 8.621770 7.725363 5.746811 44 H 7.233325 2.096517 2.143750 12.294091 4.891554 45 H 4.093862 8.312098 9.965492 5.620250 7.048620 46 H 2.435369 6.021805 8.175349 5.638784 4.817286 47 H 5.827338 9.777619 11.616654 3.482228 8.843050 48 H 4.826259 7.940592 10.142384 3.483926 7.210599 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873248 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846004 4.482389 17 C 3.535978 3.650483 1.392163 3.571555 4.870061 18 C 3.659461 4.392099 5.858622 4.258252 2.213720 19 C 4.437391 4.369081 2.443070 4.857128 5.814402 20 C 4.710034 4.805340 2.431540 4.633010 6.124469 21 C 4.792802 2.523592 3.431256 5.994659 5.373550 22 C 3.902226 4.469658 6.135490 4.769063 2.429543 23 C 5.049240 5.067670 2.784220 5.160257 6.495629 24 C 4.918050 5.531509 6.989421 5.287765 3.573275 25 C 5.581919 3.463282 3.999575 6.491100 6.155237 26 C 6.147020 6.637390 8.274604 6.576710 4.716043 27 C 5.189021 5.829596 7.006415 5.292709 4.106066 28 C 7.332581 7.778739 9.374324 7.634706 5.959443 29 C 6.546996 7.099573 8.271487 6.555897 5.487784 30 C 7.508752 7.985228 9.377570 7.629881 6.286344 31 C 8.880340 9.313631 10.674634 8.927697 7.694921 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443639 4.165103 2.622154 34 H 2.715320 1.085590 2.893386 4.194099 3.009560 35 H 2.152047 4.156550 3.521495 1.086941 2.716863 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752822 3.734844 39 H 3.713652 3.897883 2.124422 3.553965 4.883448 40 H 5.155267 5.039738 3.415726 5.649825 6.464268 41 H 5.584778 5.718847 3.413953 5.321951 6.973251 42 H 4.943217 2.859524 3.755244 6.230424 5.512336 43 H 4.933971 5.326173 7.128820 5.814202 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010093 45 H 6.334672 6.778298 8.536353 6.903492 4.844100 46 H 4.532829 5.264316 6.169639 4.508800 3.696783 47 H 8.270931 8.662809 10.352198 8.616749 6.853837 48 H 7.006266 7.558014 8.525034 6.865024 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742379 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407102 4.184589 6.827429 4.135674 4.806586 22 C 6.628383 7.217780 1.368491 7.981918 8.490684 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882767 7.712199 1.466539 9.226657 9.080718 25 C 4.524152 4.141758 7.339662 5.119417 4.773084 26 C 9.087944 9.062170 2.503222 10.448879 10.429416 27 C 8.080613 7.490826 2.473507 9.369335 8.856316 28 C 10.278248 10.049337 3.768726 11.629358 11.426800 29 C 9.395716 8.652396 3.749720 10.665845 10.004941 30 C 10.421180 9.870811 4.258879 11.732903 11.239281 31 C 11.763413 11.084569 5.685850 13.059120 12.440957 32 H 2.761758 3.825383 4.306044 3.978370 4.790937 33 H 4.117379 4.453925 3.620390 5.440109 5.704636 34 H 2.948042 4.201844 4.640089 4.234937 5.203985 35 H 4.565097 3.785440 4.040206 5.581755 4.945744 36 H 3.392028 2.932275 5.317089 4.167099 3.785123 37 H 4.566463 4.565658 4.302535 5.519616 5.515046 38 H 3.951710 2.849640 4.889360 4.998423 4.158082 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347063 4.695054 7.056082 4.011897 5.209910 43 H 7.540479 8.249445 2.209884 8.885541 9.510645 44 H 5.392266 4.655808 8.078521 5.858969 5.169127 45 H 9.207783 9.451642 2.733431 10.575114 10.796482 46 H 7.322536 6.538663 2.658011 8.563313 7.889385 47 H 11.205104 11.073951 4.641720 12.566683 12.451503 48 H 9.735466 8.736743 4.614400 10.947504 10.051566 21 22 23 24 25 21 C 0.000000 22 C 6.789133 0.000000 23 C 4.762101 8.798592 0.000000 24 C 7.882223 2.532677 9.735015 0.000000 25 C 2.086167 7.653697 5.206244 8.108696 0.000000 26 C 8.907650 3.020790 11.032394 1.398810 9.207536 27 C 8.111536 3.764152 9.684034 1.398536 7.999612 28 C 9.985949 4.400317 12.127090 2.417286 10.082395 29 C 9.280365 4.943583 10.909303 2.417778 8.988222 30 C 10.159268 5.203887 12.076007 2.792551 9.986360 31 C 11.412312 6.607491 13.340252 4.219542 11.096523 32 H 4.768278 4.222755 4.825176 5.677405 5.909049 33 H 3.240020 3.777740 6.089208 4.646074 3.879408 34 H 2.643093 4.398638 5.188977 5.923318 4.126215 35 H 6.313823 4.841996 5.709857 4.819752 6.491899 36 H 5.974142 5.788545 4.302596 6.341007 6.424101 37 H 6.864552 4.693791 5.912120 5.331241 7.509908 38 H 3.744707 5.587984 5.046303 5.588222 3.223237 39 H 4.671405 7.182132 3.363702 7.315516 4.221518 40 H 4.585875 8.498537 2.156133 9.954780 5.815715 41 H 5.639064 9.353117 2.136565 9.739185 5.283303 42 H 1.077135 6.816056 4.893442 8.224479 3.142609 43 H 7.505029 1.076257 9.765650 2.938771 8.437276 44 H 3.126886 8.501774 5.732302 8.719281 1.077002 45 H 9.007654 2.723253 11.278546 2.156183 9.526596 46 H 7.524646 4.024161 8.780430 2.138874 7.309452 47 H 10.823521 5.059513 13.114780 3.397059 10.978007 48 H 9.645348 5.881635 11.057970 3.397750 9.138345 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115555 8.060044 7.489736 8.366107 33 H 5.697475 4.984113 6.802429 6.215299 7.030210 34 H 6.919432 6.431219 8.153806 7.742822 8.521808 35 H 6.168269 4.571778 7.093155 5.752118 6.919112 36 H 7.648421 6.265816 8.688131 7.493883 8.624606 37 H 6.513119 5.466361 7.587195 6.705884 7.675104 38 H 6.888424 5.279152 7.749988 6.355869 7.521730 39 H 8.694028 6.916214 9.573256 7.985602 9.262337 40 H 11.120169 10.203268 12.349184 11.527132 12.540355 41 H 11.113082 9.382165 12.035769 10.451011 11.738711 42 H 9.184595 8.609281 10.342362 9.833625 10.642280 43 H 2.912381 4.307191 4.245362 5.305696 5.284011 44 H 9.820989 8.469921 10.594100 9.349974 10.381474 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347427 3.321928 0.000000 34 H 9.890965 2.564458 1.773120 0.000000 35 H 8.154586 3.051489 4.236475 4.682865 0.000000 36 H 9.893357 2.504637 4.716478 4.516012 1.771004 37 H 8.972752 2.479603 4.892106 4.822745 1.768409 38 H 8.692929 4.021730 2.539357 3.480365 3.449258 39 H 10.407874 4.271540 4.487457 4.651992 3.446747 40 H 13.893073 4.515337 6.118426 4.701977 6.465974 41 H 12.875879 5.759313 6.552775 6.205849 5.491413 42 H 11.941654 4.685882 3.632956 2.541507 6.705531 43 H 6.617418 5.156685 4.593958 5.158955 5.900072 44 H 11.403764 6.843408 4.766234 5.174157 7.101238 45 H 4.570839 6.836193 5.865029 6.895696 6.652786 46 H 4.586158 5.541062 4.534967 5.966354 3.686384 47 H 2.666694 8.938642 7.669717 8.971530 8.119379 48 H 2.667234 8.011643 6.727962 8.300451 5.950357 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930612 4.789796 0.000000 39 H 3.049343 4.601048 2.388798 0.000000 40 H 4.991466 6.190293 5.969477 4.938538 0.000000 41 H 4.431848 6.197463 4.713954 2.494736 4.285381 42 H 6.209058 6.989450 4.556527 5.338191 4.226664 43 H 6.830715 5.667189 6.563009 8.233766 9.336172 44 H 7.100964 8.264488 3.740773 4.579043 6.583825 45 H 7.983035 6.760870 7.384997 9.195117 11.159208 46 H 5.409490 4.816103 4.413006 5.909729 9.447322 47 H 9.682694 8.515731 8.761883 10.623757 13.249886 48 H 7.714784 7.085897 6.473759 7.966040 11.864706 41 42 43 44 45 41 H 0.000000 42 H 6.128451 0.000000 43 H 10.391950 7.462604 0.000000 44 H 5.479780 4.155134 9.288932 0.000000 45 H 11.553204 9.164762 2.250786 10.217488 0.000000 46 H 8.368604 8.082424 4.773565 7.752308 4.281213 47 H 13.082173 11.134971 4.694804 11.497451 2.449592 48 H 10.391735 10.284607 6.323476 9.390813 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897526 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1211991294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0813765501 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3458 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 3.78D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000649 -0.000003370 -0.000002052 2 9 0.000000383 -0.000003615 -0.000001028 3 9 0.000000161 -0.000000253 -0.000000813 4 8 -0.000000206 0.000001422 0.000000587 5 7 -0.000000779 -0.000001922 0.000003151 6 7 0.000000328 0.000000177 -0.000001402 7 7 -0.000000912 -0.000000268 0.000004118 8 7 -0.000001131 -0.000002445 0.000005173 9 7 -0.000000421 0.000005321 0.000000748 10 6 -0.000000028 -0.000000307 0.000000018 11 6 0.000000520 -0.000000749 -0.000001958 12 6 -0.000000252 -0.000001895 0.000001339 13 6 0.000000038 -0.000000360 -0.000000223 14 6 0.000000732 0.000001054 -0.000003259 15 6 0.000000480 -0.000001000 -0.000001799 16 6 0.000000292 -0.000001923 -0.000000734 17 6 -0.000000004 0.000001344 0.000000081 18 6 0.000000326 -0.000000604 -0.000001332 19 6 0.000000335 -0.000001973 -0.000000870 20 6 -0.000000009 0.000001403 -0.000000199 21 6 -0.000000665 -0.000003156 0.000003614 22 6 0.000000495 -0.000002475 -0.000001626 23 6 0.000000164 -0.000000296 -0.000000544 24 6 0.000000174 0.000000651 -0.000000894 25 6 -0.000001357 -0.000000537 0.000005231 26 6 0.000000205 -0.000000027 -0.000000874 27 6 -0.000000012 0.000002573 -0.000000432 28 6 0.000000087 0.000001147 -0.000000412 29 6 -0.000000236 0.000003793 -0.000000048 30 6 -0.000000167 0.000003076 -0.000000035 31 6 -0.000000122 0.000004376 0.000000309 32 1 0.000000700 -0.000001944 -0.000002540 33 1 -0.000000332 -0.000001701 0.000001709 34 1 -0.000000049 -0.000003311 0.000000732 35 1 0.000000554 0.000002279 -0.000002700 36 1 0.000000773 0.000001332 -0.000003383 37 1 0.000001093 0.000000737 -0.000004627 38 1 -0.000000544 0.000001453 0.000001928 39 1 -0.000000192 0.000002635 0.000000365 40 1 0.000000439 -0.000003268 -0.000001254 41 1 -0.000000133 0.000002694 0.000000029 42 1 -0.000000552 -0.000004469 0.000003048 43 1 0.000000545 -0.000003460 -0.000001646 44 1 -0.000001554 0.000000372 0.000006346 45 1 0.000000374 -0.000001511 -0.000001266 46 1 -0.000000015 0.000003104 -0.000000396 47 1 0.000000119 0.000000624 -0.000000514 48 1 -0.000000294 0.000005269 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006346 RMS 0.000001918 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 0.000000039 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 84 DE= 6.78D-11 DEPred=-5.34D-12 R=-1.27D+01 Trust test=-1.27D+01 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00127 0.00225 0.00309 0.00331 0.00634 Eigenvalues --- 0.00748 0.00987 0.01359 0.01478 0.01597 Eigenvalues --- 0.01806 0.01890 0.01942 0.02116 0.02122 Eigenvalues --- 0.02180 0.02187 0.02198 0.02228 0.02237 Eigenvalues --- 0.02241 0.02245 0.02256 0.02287 0.02296 Eigenvalues --- 0.02316 0.02319 0.02327 0.02336 0.02470 Eigenvalues --- 0.02528 0.02556 0.03193 0.03289 0.04000 Eigenvalues --- 0.04792 0.04920 0.05240 0.05610 0.05670 Eigenvalues --- 0.05755 0.05802 0.06015 0.06507 0.06607 Eigenvalues --- 0.07815 0.08261 0.08688 0.09392 0.12414 Eigenvalues --- 0.14705 0.15400 0.15624 0.15946 0.15992 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16022 Eigenvalues --- 0.16032 0.16057 0.16140 0.16692 0.17394 Eigenvalues --- 0.18538 0.19553 0.21015 0.21957 0.22234 Eigenvalues --- 0.22776 0.23047 0.23262 0.24034 0.24088 Eigenvalues --- 0.24403 0.24733 0.24901 0.25018 0.25092 Eigenvalues --- 0.25287 0.25915 0.26090 0.27310 0.27893 Eigenvalues --- 0.29062 0.29486 0.29808 0.31580 0.32068 Eigenvalues --- 0.32939 0.33409 0.34224 0.34926 0.34966 Eigenvalues --- 0.35051 0.35080 0.35391 0.35484 0.35933 Eigenvalues --- 0.35950 0.35989 0.36008 0.36055 0.36124 Eigenvalues --- 0.36158 0.36285 0.36486 0.36571 0.36617 Eigenvalues --- 0.37696 0.41801 0.42862 0.42996 0.43478 Eigenvalues --- 0.43800 0.45356 0.45925 0.46362 0.46777 Eigenvalues --- 0.47223 0.47390 0.48082 0.48189 0.48504 Eigenvalues --- 0.48869 0.49620 0.50043 0.51785 0.52773 Eigenvalues --- 0.53740 0.53917 0.56484 0.57710 0.62049 Eigenvalues --- 0.65262 0.66881 1.29382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.14151715D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37615 0.62385 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 -0.00000 0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 -0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 -0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 -0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 -0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14066 D115 3.13982 0.00000 0.00000 -0.00000 0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 -0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 -0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.898209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573157 2.602395 2 9 0 -3.555968 -0.942268 1.735043 3 9 0 -6.925337 -0.954862 -1.503811 4 8 0 -0.782271 0.312684 -1.216030 5 7 0 -2.180284 1.986195 0.808045 6 7 0 1.562386 -1.045275 0.237844 7 7 0 -1.971441 2.726871 -0.301229 8 7 0 -3.793182 3.458428 0.801927 9 7 0 8.655579 0.780402 -1.744305 10 6 0 -1.502348 -0.185900 -0.116565 11 6 0 -0.864621 -1.548207 0.272394 12 6 0 -1.373804 0.812793 1.053179 13 6 0 -2.968284 -0.396084 -0.486350 14 6 0 -0.773469 -2.475650 -0.936035 15 6 0 0.490712 -1.367162 0.889013 16 6 0 -3.929218 -0.766702 0.446879 17 6 0 -3.407847 -0.222476 -1.795840 18 6 0 2.654876 -0.936539 1.066532 19 6 0 -5.260994 -0.960865 0.140621 20 6 0 -4.735423 -0.407294 -2.156524 21 6 0 -3.275423 2.425739 1.441464 22 6 0 2.395062 -1.185968 2.386778 23 6 0 -5.638975 -0.773573 -1.176850 24 6 0 3.951079 -0.572953 0.484812 25 6 0 -2.963681 3.596883 -0.256574 26 6 0 5.120257 -0.544689 1.252206 27 6 0 4.025839 -0.245091 -0.872693 28 6 0 6.330433 -0.196276 0.684968 29 6 0 5.231507 0.104021 -1.451127 30 6 0 6.392600 0.130806 -0.673652 31 6 0 7.641068 0.489376 -1.264465 32 1 0 -1.520555 -1.988213 1.024424 33 1 0 -0.330056 1.111111 1.134381 34 1 0 -1.696959 0.379136 1.994465 35 1 0 -0.096415 -2.052504 -1.673590 36 1 0 -1.753601 -2.609442 -1.390730 37 1 0 -0.395700 -3.450304 -0.632507 38 1 0 -1.018350 1.250864 -1.305917 39 1 0 -2.679189 0.058506 -2.541330 40 1 0 -5.972367 -1.243656 0.900837 41 1 0 -5.069643 -0.271748 -3.174083 42 1 0 -3.644180 1.973901 2.347047 43 1 0 3.069486 -1.163958 3.225228 44 1 0 -3.084421 4.355390 -1.011572 45 1 0 5.089830 -0.802519 2.301311 46 1 0 3.122182 -0.267619 -1.463131 47 1 0 7.229055 -0.178211 1.284227 48 1 0 5.281146 0.356876 -2.500325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430259 0.000000 3 F 8.720036 4.673647 0.000000 4 O 4.523462 4.239945 6.279073 0.000000 5 N 4.942811 3.365669 6.042352 2.975224 0.000000 6 N 2.557727 5.333832 8.665043 3.074934 4.850002 7 N 5.855491 4.485500 6.288279 2.842408 1.350076 8 N 7.009350 4.504786 5.882512 4.799316 2.183792 9 N 9.330047 12.813873 15.679092 9.464187 11.197515 10 C 3.789010 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122476 6.343441 2.384345 3.809184 12 C 3.545644 2.882190 6.362572 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411107 2.823412 14 C 3.953879 4.150689 6.362441 2.802371 4.992895 15 C 1.743993 4.155950 7.803421 2.978855 4.287863 16 C 5.207843 1.352592 3.580129 3.719357 3.281410 17 C 6.196308 3.606545 3.604776 2.741573 3.628409 18 C 2.534032 6.246722 9.919047 4.310990 5.655790 19 C 6.517456 2.334446 2.339708 4.849885 4.315251 20 C 7.349438 4.101414 2.349807 4.126779 4.587612 21 C 5.786422 3.392398 5.781434 4.212254 1.339309 22 C 1.710950 5.991570 10.102472 5.032060 5.786951 23 C 7.459579 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619399 11.063314 5.107036 6.651867 25 C 6.974156 4.992117 6.161875 4.057718 2.083613 26 C 4.695260 8.698740 12.363665 6.455007 7.739544 27 C 4.961883 8.047990 10.992286 4.852516 6.805841 28 C 6.066075 9.969959 13.456658 7.379932 8.786958 29 C 6.276552 9.405643 12.202986 6.021988 7.973774 30 C 6.749781 10.292100 13.387879 7.197641 8.895630 31 C 8.172932 11.679909 14.639784 8.425331 10.148631 32 H 2.789929 2.396223 6.055697 3.295273 4.034597 33 H 3.242029 3.870875 7.397705 2.523176 2.072585 34 H 3.183083 2.295501 6.430663 3.338914 2.055196 35 H 4.383789 4.981958 6.918658 2.504770 5.178041 36 H 4.821772 3.974726 5.431140 3.084286 5.112391 37 H 3.909448 4.677909 7.044329 3.827534 5.900462 38 H 5.133284 4.527336 6.308478 0.971594 2.521832 39 H 6.389697 4.478577 4.486996 2.327945 3.896563 40 H 6.934939 2.574046 2.602669 5.817251 4.982011 41 H 8.297134 5.180765 2.588447 4.749430 5.413321 42 H 5.647109 2.981002 5.845746 4.862683 2.124070 43 H 2.443400 6.794589 11.059115 6.061458 6.582273 44 H 7.928038 5.985936 6.572192 4.656733 3.121146 45 H 4.425355 8.665450 12.604222 6.935196 7.928514 46 H 4.888332 7.435129 10.071077 3.955068 6.193065 47 H 6.764523 10.821449 14.447255 8.406760 9.666802 48 H 7.096622 9.885378 12.317140 6.198096 8.323036 6 7 8 9 10 6 N 0.000000 7 N 5.196885 0.000000 8 N 7.020230 2.251859 0.000000 9 N 7.587845 10.899759 12.985636 0.000000 10 C 3.202612 2.956076 4.401440 10.332800 0.000000 11 C 2.478809 4.453132 5.824368 10.006183 1.553662 12 C 3.569089 2.419770 3.593870 10.412275 1.543442 13 C 4.633883 3.283415 4.146972 11.750776 1.526396 14 C 2.979963 5.376276 6.881312 10.008102 2.538849 15 C 1.294650 4.923411 6.453343 8.843724 2.525640 16 C 5.502637 4.074017 4.242203 12.867476 2.558221 17 C 5.432870 3.604965 4.521717 12.105150 2.540123 18 C 1.375531 6.057570 7.807894 6.845226 4.386992 19 C 6.824594 4.961430 4.703397 14.151182 3.846314 20 C 6.767747 4.572166 4.958230 13.449887 3.829258 21 C 6.074622 2.197277 1.320427 12.458132 3.520214 22 C 2.308910 6.449964 7.897881 7.754130 4.738847 23 C 7.344030 5.144961 5.023180 14.389966 4.310597 24 C 2.447435 6.825170 8.736485 5.378926 5.500122 25 C 6.502259 1.320401 1.351911 12.047951 4.057653 26 C 3.733358 7.962942 9.781466 4.820109 6.772087 27 C 2.818189 6.717626 8.812349 4.821393 5.579972 28 C 4.863640 8.856550 10.763741 3.501652 7.873692 29 C 4.199519 7.751391 9.888038 3.502529 6.870947 30 C 5.054203 8.765583 10.816680 2.586377 7.920913 31 C 6.446896 9.916377 11.992802 1.159385 9.239899 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005847 2.714001 4.196863 9.441283 2.149738 34 H 3.967114 3.295058 3.911308 11.014284 2.193988 35 H 2.723914 5.314275 7.082700 9.199334 2.808057 36 H 4.011812 5.450752 6.766585 10.952948 2.749578 37 H 3.221145 6.383588 7.831415 10.052891 3.485283 38 H 3.783602 2.023951 4.125050 9.695278 1.926941 39 H 5.189711 3.555156 4.896715 11.385664 2.706321 40 H 7.566466 5.763458 5.183456 15.002345 4.704786 41 H 7.498226 5.181106 5.599305 13.839544 4.699082 42 H 6.377499 3.221550 2.147887 13.017207 3.914277 43 H 3.348119 7.279106 8.621777 7.725363 5.746812 44 H 7.233328 2.096517 2.143750 12.294105 4.891554 45 H 4.093861 8.312121 9.965527 5.620250 7.048629 46 H 2.435370 6.021792 8.175339 5.638785 4.817281 47 H 5.827338 9.777643 11.616689 3.482228 8.843059 48 H 4.826259 7.940586 10.142382 3.483926 7.210597 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056800 0.000000 15 C 1.499975 2.873251 3.846982 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.845999 4.482390 17 C 3.535979 3.650482 1.392163 3.571555 4.870061 18 C 3.659461 4.392107 5.858623 4.258250 2.213720 19 C 4.437390 4.369081 2.443070 4.857123 5.814403 20 C 4.710035 4.805339 2.431539 4.633009 6.124469 21 C 4.792801 2.523592 3.431252 5.994656 5.373553 22 C 3.902226 4.469663 6.135492 4.769062 2.429543 23 C 5.049240 5.067669 2.784220 5.160253 6.495629 24 C 4.918050 5.531520 6.989422 5.287761 3.573274 25 C 5.581919 3.463282 3.999576 6.491099 6.155237 26 C 6.147019 6.637409 8.274609 6.576702 4.716043 27 C 5.189021 5.829601 7.006412 5.292709 4.106066 28 C 7.332580 7.778757 9.374329 7.634698 5.959442 29 C 6.546996 7.099580 8.271485 6.555895 5.487784 30 C 7.508751 7.985242 9.377571 7.629876 6.286344 31 C 8.880339 9.313645 10.674636 8.927692 7.694920 32 H 1.090598 2.804995 2.629303 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165105 2.622156 34 H 2.715321 1.085590 2.893385 4.194099 3.009565 35 H 2.152047 4.156551 3.521490 1.086941 2.716864 36 H 2.163905 4.222396 2.681848 1.088718 3.431826 37 H 2.157940 4.687453 3.995974 1.088480 2.727679 38 H 3.217063 2.425610 2.680740 3.752824 3.734842 39 H 3.713654 3.897881 2.124422 3.553968 4.883447 40 H 5.155265 5.039739 3.415726 5.649819 6.464269 41 H 5.584779 5.718846 3.413953 5.321950 6.973251 42 H 4.943216 2.859524 3.755237 6.230419 5.512340 43 H 4.933971 5.326177 7.128822 5.814202 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334670 6.778321 8.536360 6.903481 4.844099 46 H 4.532830 5.264313 6.169633 4.508805 3.696784 47 H 8.270930 8.662832 10.352204 8.616739 6.853836 48 H 7.006266 7.558016 8.525030 6.865025 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742379 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407100 4.184580 6.827440 4.135671 4.806577 22 C 6.628387 7.217781 1.368491 7.981922 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882770 7.712198 1.466539 9.226659 9.080717 25 C 4.524156 4.141754 7.339668 5.119422 4.773082 26 C 9.087950 9.062172 2.503222 10.448884 10.429417 27 C 8.080612 7.490821 2.473507 9.369333 8.856311 28 C 10.278255 10.049337 3.768726 11.629363 11.426800 29 C 9.395716 8.652390 3.749720 10.665843 10.004935 30 C 10.421183 9.870809 4.258879 11.732904 11.239277 31 C 11.763416 11.084566 5.685850 13.059122 12.440953 32 H 2.761758 3.825386 4.306044 3.978371 4.790940 33 H 4.117379 4.453925 3.620400 5.440110 5.704635 34 H 2.948042 4.201842 4.640101 4.234936 5.203983 35 H 4.565091 3.785436 4.040204 5.581748 4.945739 36 H 3.392021 2.932276 5.317087 4.167090 3.785123 37 H 4.566459 4.565659 4.302530 5.519612 5.515046 38 H 3.951711 2.849641 4.889359 4.998424 4.158083 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634298 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347057 4.695043 7.056096 4.011889 5.209899 43 H 7.540484 8.249445 2.209884 8.885547 9.510646 44 H 5.392271 4.655806 8.078525 5.858974 5.169127 45 H 9.207792 9.451646 2.733430 10.575122 10.796485 46 H 7.322531 6.538654 2.658011 8.563307 7.889376 47 H 11.205112 11.073954 4.641720 12.566690 12.451505 48 H 9.735463 8.736735 4.614400 10.947499 10.051557 21 22 23 24 25 21 C 0.000000 22 C 6.789142 0.000000 23 C 4.762094 8.798595 0.000000 24 C 7.882238 2.532677 9.735015 0.000000 25 C 2.086167 7.653699 5.206246 8.108706 0.000000 26 C 8.907677 3.020791 11.032397 1.398810 9.207557 27 C 8.111540 3.764152 9.684030 1.398536 7.999610 28 C 9.985976 4.400317 12.127092 2.417286 10.082417 29 C 9.280373 4.943582 10.909298 2.417778 8.988223 30 C 10.159287 5.203887 12.076006 2.792551 9.986374 31 C 11.412332 6.607491 13.340250 4.219541 11.096538 32 H 4.768276 4.222755 4.825178 5.677405 5.909050 33 H 3.240021 3.777743 6.089207 4.646088 3.879407 34 H 2.643093 4.398648 5.188975 5.923332 4.126216 35 H 6.313819 4.841996 5.709850 4.819749 6.491897 36 H 5.974137 5.788545 4.302591 6.341003 6.424101 37 H 6.864550 4.693789 5.912117 5.331233 7.509907 38 H 3.744705 5.587980 5.046304 5.588223 3.223235 39 H 4.671396 7.182130 3.363702 7.315514 4.221512 40 H 4.585874 8.498542 2.156133 9.954783 5.815720 41 H 5.639054 9.353117 2.136565 9.739182 5.283298 42 H 1.077135 6.816069 4.893431 8.224497 3.142609 43 H 7.505039 1.076257 9.765653 2.938771 8.437278 44 H 3.126886 8.501774 5.732305 8.719288 1.077002 45 H 9.007689 2.723254 11.278551 2.156183 9.526624 46 H 7.524639 4.024160 8.780422 2.138874 7.309439 47 H 10.823555 5.059514 13.114784 3.397059 10.978036 48 H 9.645350 5.881635 11.057963 3.397750 9.138339 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115555 8.060042 7.489735 8.366106 33 H 5.697497 4.984120 6.802452 6.215309 7.030227 34 H 6.919453 6.431226 8.153828 7.742831 8.521824 35 H 6.168262 4.571778 7.093148 5.752117 6.919107 36 H 7.648414 6.265816 8.688124 7.493882 8.624602 37 H 6.513104 5.466360 7.587180 6.705880 7.675094 38 H 6.888432 5.279148 7.749996 6.355867 7.521733 39 H 8.694028 6.916207 9.573255 7.985595 9.262333 40 H 11.120176 10.203267 12.349190 11.527131 12.540358 41 H 11.113082 9.382158 12.035767 10.451003 11.738706 42 H 9.184625 8.609289 10.342393 9.833636 10.642302 43 H 2.912382 4.307190 4.245363 5.305695 5.284011 44 H 9.821008 8.469917 10.594120 9.349973 10.381485 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347445 3.321925 0.000000 34 H 9.890982 2.564457 1.773120 0.000000 35 H 8.154580 3.051489 4.236479 4.682867 0.000000 36 H 9.893352 2.504637 4.716480 4.516010 1.771004 37 H 8.972742 2.479603 4.892107 4.822745 1.768409 38 H 8.692934 4.021730 2.539357 3.480364 3.449259 39 H 10.407869 4.271544 4.487456 4.651990 3.446746 40 H 13.893075 4.515337 6.118426 4.701977 6.465966 41 H 12.875873 5.759318 6.552774 6.205846 5.491408 42 H 11.941678 4.685879 3.632958 2.541507 6.705527 43 H 6.617418 5.156686 4.593959 5.158964 5.900073 44 H 11.403777 6.843409 4.766234 5.174157 7.101236 45 H 4.570839 6.836191 5.865055 6.895721 6.652777 46 H 4.586158 5.541062 4.534965 5.966354 3.686390 47 H 2.666694 8.938640 7.669743 8.971555 8.119370 48 H 2.667234 8.011643 6.727967 8.300457 5.950358 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930616 4.789797 0.000000 39 H 3.049350 4.601051 2.388797 0.000000 40 H 4.991456 6.190287 5.969479 4.938538 0.000000 41 H 4.431850 6.197465 4.713954 2.494737 4.285381 42 H 6.209049 6.989447 4.556524 5.338181 4.226659 43 H 6.830715 5.667188 6.563005 8.233764 9.336179 44 H 7.100966 8.264488 3.740771 4.579037 6.583832 45 H 7.983025 6.760851 7.385008 9.195119 11.159217 46 H 5.409494 4.816109 4.412993 5.909719 9.447317 47 H 9.682685 8.515713 8.761894 10.623758 13.249894 48 H 7.714785 7.085898 6.473752 7.966030 11.864702 41 42 43 44 45 41 H 0.000000 42 H 6.128438 0.000000 43 H 10.391950 7.462618 0.000000 44 H 5.479777 4.155134 9.288931 0.000000 45 H 11.553205 9.164799 2.250789 10.217514 0.000000 46 H 8.368594 8.082420 4.773563 7.752292 4.281213 47 H 13.082173 11.135009 4.694806 11.497478 2.449593 48 H 10.391724 10.284612 6.323475 9.390804 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897527 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1209599205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0811373393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2231 2115. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2399 766. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 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 0.000000635 -0.000003368 -0.000002093 2 9 0.000000380 -0.000003610 -0.000000952 3 9 0.000000226 -0.000000248 -0.000000781 4 8 -0.000000213 0.000001419 0.000000626 5 7 -0.000000623 -0.000001848 0.000003003 6 7 0.000000336 0.000000208 -0.000001390 7 7 -0.000000991 -0.000000243 0.000003964 8 7 -0.000001125 -0.000002399 0.000005157 9 7 -0.000000400 0.000005340 0.000000734 10 6 0.000000053 -0.000000354 -0.000000055 11 6 0.000000501 -0.000000660 -0.000001952 12 6 -0.000000244 -0.000001945 0.000001345 13 6 0.000000090 -0.000000314 -0.000000252 14 6 0.000000750 0.000001028 -0.000003259 15 6 0.000000489 -0.000001090 -0.000001784 16 6 0.000000221 -0.000001957 -0.000000668 17 6 -0.000000083 0.000001337 -0.000000005 18 6 0.000000329 -0.000000592 -0.000001324 19 6 0.000000298 -0.000001969 -0.000000900 20 6 -0.000000022 0.000001389 -0.000000140 21 6 -0.000000844 -0.000003069 0.000003721 22 6 0.000000510 -0.000002511 -0.000001639 23 6 0.000000147 -0.000000264 -0.000000650 24 6 0.000000194 0.000000659 -0.000000871 25 6 -0.000001245 -0.000000675 0.000005338 26 6 0.000000220 -0.000000014 -0.000000905 27 6 -0.000000001 0.000002562 -0.000000433 28 6 0.000000062 0.000001188 -0.000000489 29 6 -0.000000150 0.000003767 -0.000000009 30 6 -0.000000110 0.000003091 -0.000000049 31 6 -0.000000270 0.000004325 0.000000392 32 1 0.000000691 -0.000001942 -0.000002530 33 1 -0.000000339 -0.000001684 0.000001703 34 1 -0.000000053 -0.000003352 0.000000771 35 1 0.000000564 0.000002290 -0.000002702 36 1 0.000000765 0.000001337 -0.000003380 37 1 0.000001094 0.000000743 -0.000004626 38 1 -0.000000534 0.000001471 0.000001935 39 1 -0.000000193 0.000002618 0.000000376 40 1 0.000000433 -0.000003265 -0.000001246 41 1 -0.000000116 0.000002691 0.000000056 42 1 -0.000000563 -0.000004497 0.000003096 43 1 0.000000544 -0.000003445 -0.000001649 44 1 -0.000001556 0.000000352 0.000006365 45 1 0.000000366 -0.000001474 -0.000001262 46 1 -0.000000027 0.000003070 -0.000000410 47 1 0.000000100 0.000000660 -0.000000513 48 1 -0.000000295 0.000005242 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006365 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000016 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 85 DE= -8.19D-12 DEPred=-8.90D-12 R= 9.20D-01 Trust test= 9.20D-01 RLast= 4.15D-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 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00127 0.00223 0.00309 0.00336 0.00639 Eigenvalues --- 0.00745 0.00988 0.01371 0.01476 0.01597 Eigenvalues --- 0.01809 0.01890 0.01941 0.02116 0.02122 Eigenvalues --- 0.02180 0.02186 0.02204 0.02228 0.02237 Eigenvalues --- 0.02241 0.02245 0.02256 0.02287 0.02296 Eigenvalues --- 0.02316 0.02319 0.02326 0.02336 0.02473 Eigenvalues --- 0.02527 0.02557 0.03199 0.03287 0.04009 Eigenvalues --- 0.04765 0.04922 0.05217 0.05609 0.05671 Eigenvalues --- 0.05755 0.05790 0.06018 0.06479 0.06606 Eigenvalues --- 0.07810 0.08255 0.08695 0.09353 0.12396 Eigenvalues --- 0.14724 0.15383 0.15626 0.15941 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16022 Eigenvalues --- 0.16032 0.16054 0.16139 0.16685 0.17404 Eigenvalues --- 0.18560 0.19590 0.21032 0.21957 0.22214 Eigenvalues --- 0.22819 0.23069 0.23241 0.24059 0.24064 Eigenvalues --- 0.24409 0.24738 0.24886 0.25013 0.25097 Eigenvalues --- 0.25274 0.25914 0.26100 0.27319 0.27972 Eigenvalues --- 0.29051 0.29507 0.29810 0.31574 0.32115 Eigenvalues --- 0.32932 0.33398 0.34243 0.34924 0.34969 Eigenvalues --- 0.35046 0.35077 0.35391 0.35492 0.35931 Eigenvalues --- 0.35948 0.35987 0.36006 0.36055 0.36129 Eigenvalues --- 0.36152 0.36275 0.36490 0.36565 0.36621 Eigenvalues --- 0.37602 0.41788 0.42840 0.43002 0.43488 Eigenvalues --- 0.43695 0.45339 0.45951 0.46363 0.46734 Eigenvalues --- 0.47238 0.47420 0.48074 0.48189 0.48504 Eigenvalues --- 0.48904 0.49554 0.49961 0.51791 0.52749 Eigenvalues --- 0.53736 0.53942 0.56381 0.57698 0.62133 Eigenvalues --- 0.65285 0.66896 1.29381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-5.06393331D-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= 1.27253749D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 -0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 -0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 -0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 -0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 -0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92432 A58 2.10796 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 -0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D5 -2.88293 0.00000 0.00000 -0.00000 -0.00000 -2.88293 D6 -0.80604 -0.00000 0.00000 -0.00000 -0.00000 -0.80604 D7 1.31714 -0.00000 0.00000 -0.00000 -0.00000 1.31714 D8 3.02620 0.00000 0.00000 0.00000 0.00000 3.02620 D9 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01322 0.00000 0.00000 0.00000 0.00000 -1.01322 D11 1.06158 0.00000 0.00000 0.00000 0.00000 1.06158 D12 3.12967 0.00000 0.00000 0.00000 0.00000 3.12968 D13 1.96783 0.00000 0.00000 0.00000 0.00000 1.96784 D14 -2.24055 0.00000 0.00000 0.00000 0.00000 -2.24055 D15 -0.17246 0.00000 0.00000 0.00000 0.00000 -0.17246 D16 -0.02138 -0.00000 0.00000 0.00000 0.00000 -0.02138 D17 3.12590 0.00000 0.00000 0.00000 0.00000 3.12590 D18 -3.01538 -0.00000 0.00000 -0.00000 -0.00000 -3.01538 D19 0.13190 -0.00000 0.00000 -0.00000 -0.00000 0.13190 D20 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.13032 -0.00000 0.00000 -0.00000 -0.00000 3.13031 D22 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D23 -3.13818 0.00000 0.00000 -0.00000 -0.00000 -3.13818 D24 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D25 3.13205 -0.00000 0.00000 0.00000 0.00000 3.13205 D26 0.01740 0.00000 0.00000 -0.00000 -0.00000 0.01740 D27 -3.13018 -0.00000 0.00000 -0.00000 -0.00000 -3.13018 D28 -0.00813 -0.00000 0.00000 0.00000 0.00000 -0.00813 D29 3.13899 -0.00000 0.00000 0.00000 0.00000 3.13899 D30 -0.91864 -0.00000 0.00000 0.00000 0.00000 -0.91864 D31 1.23423 0.00000 0.00000 0.00000 0.00000 1.23423 D32 -2.99909 -0.00000 0.00000 0.00000 0.00000 -2.99909 D33 -2.97988 0.00000 0.00000 0.00000 0.00000 -2.97988 D34 -0.82701 0.00000 0.00000 0.00000 0.00000 -0.82700 D35 1.22286 0.00000 0.00000 0.00000 0.00000 1.22287 D36 1.17620 0.00000 0.00000 0.00000 0.00000 1.17620 D37 -2.95412 0.00000 0.00000 0.00000 0.00000 -2.95411 D38 -0.90425 -0.00000 0.00000 0.00000 0.00000 -0.90425 D39 1.28842 0.00000 0.00000 0.00000 0.00000 1.28843 D40 -0.79379 0.00000 0.00000 0.00000 0.00000 -0.79379 D41 -2.89761 0.00000 0.00000 0.00000 0.00000 -2.89761 D42 -2.94919 -0.00000 0.00000 0.00000 0.00000 -2.94919 D43 1.25178 -0.00000 0.00000 0.00000 0.00000 1.25178 D44 -0.85204 -0.00000 0.00000 0.00000 0.00000 -0.85204 D45 -0.83386 0.00000 0.00000 0.00000 0.00000 -0.83386 D46 -2.91608 0.00000 0.00000 0.00000 0.00000 -2.91608 D47 1.26329 0.00000 0.00000 0.00000 0.00000 1.26329 D48 -3.03770 0.00000 0.00000 0.00000 0.00000 -3.03770 D49 0.10450 0.00000 0.00000 0.00000 0.00000 0.10450 D50 1.18643 0.00000 0.00000 0.00000 0.00000 1.18643 D51 -1.95454 -0.00000 0.00000 0.00000 0.00000 -1.95454 D52 -0.93475 0.00000 0.00000 0.00000 0.00000 -0.93475 D53 2.20746 0.00000 0.00000 0.00000 0.00000 2.20746 D54 1.12727 -0.00000 0.00000 0.00000 0.00000 1.12727 D55 -0.97175 -0.00000 0.00000 0.00000 0.00000 -0.97174 D56 -3.06665 -0.00000 0.00000 0.00000 0.00000 -3.06665 D57 -1.03969 0.00000 0.00000 0.00000 0.00000 -1.03969 D58 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13870 D59 1.04958 0.00000 0.00000 0.00000 0.00000 1.04958 D60 -3.11192 0.00000 0.00000 0.00000 0.00000 -3.11192 D61 1.07225 0.00000 0.00000 0.00000 0.00000 1.07225 D62 -1.02266 0.00000 0.00000 0.00000 0.00000 -1.02265 D63 1.84809 -0.00000 0.00000 -0.00000 -0.00000 1.84809 D64 -1.28614 0.00000 0.00000 0.00000 0.00000 -1.28614 D65 -2.27360 -0.00000 0.00000 -0.00000 -0.00000 -2.27360 D66 0.87535 0.00000 0.00000 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D85 0.00376 0.00000 0.00000 -0.00000 -0.00000 0.00376 D86 -3.13806 0.00000 0.00000 -0.00000 -0.00000 -3.13807 D87 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D88 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D89 -3.05525 -0.00000 0.00000 -0.00003 -0.00003 -3.05527 D90 0.08620 -0.00000 0.00000 -0.00003 -0.00003 0.08617 D91 0.08975 -0.00000 0.00000 -0.00003 -0.00003 0.08973 D92 -3.05199 -0.00000 0.00000 -0.00003 -0.00003 -3.05201 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D95 -0.00295 -0.00000 0.00000 0.00000 0.00000 -0.00295 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D98 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D99 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13887 0.00000 0.00000 -0.00000 -0.00000 -3.13887 D102 0.00939 0.00000 0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D105 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.839814D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573167 2.602388 2 9 0 -3.555965 -0.942270 1.735042 3 9 0 -6.925342 -0.954853 -1.503805 4 8 0 -0.782273 0.312684 -1.216034 5 7 0 -2.180280 1.986192 0.808048 6 7 0 1.562385 -1.045278 0.237839 7 7 0 -1.971441 2.726869 -0.301226 8 7 0 -3.793175 3.458428 0.801940 9 7 0 8.655581 0.780406 -1.744297 10 6 0 -1.502349 -0.185902 -0.116569 11 6 0 -0.864622 -1.548210 0.272386 12 6 0 -1.373800 0.812789 1.053177 13 6 0 -2.968285 -0.396083 -0.486352 14 6 0 -0.773470 -2.475650 -0.936045 15 6 0 0.490711 -1.367167 0.889007 16 6 0 -3.929218 -0.766701 0.446879 17 6 0 -3.407850 -0.222473 -1.795840 18 6 0 2.654875 -0.936542 1.066529 19 6 0 -5.260994 -0.960861 0.140623 20 6 0 -4.735427 -0.407288 -2.156521 21 6 0 -3.275415 2.425738 1.441473 22 6 0 2.395059 -1.185975 2.386774 23 6 0 -5.638978 -0.773567 -1.176846 24 6 0 3.951078 -0.572953 0.484811 25 6 0 -2.963680 3.596884 -0.256565 26 6 0 5.120249 -0.544659 1.252214 27 6 0 4.025846 -0.245120 -0.872701 28 6 0 6.330426 -0.196245 0.684978 29 6 0 5.231514 0.103993 -1.451132 30 6 0 6.392601 0.130807 -0.673649 31 6 0 7.641069 0.489379 -1.264459 32 1 0 -1.520556 -1.988217 1.024415 33 1 0 -0.330052 1.111106 1.134377 34 1 0 -1.696953 0.379131 1.994463 35 1 0 -0.096416 -2.052503 -1.673598 36 1 0 -1.753602 -2.609439 -1.390741 37 1 0 -0.395703 -3.450305 -0.632520 38 1 0 -1.018351 1.250864 -1.305919 39 1 0 -2.679194 0.058509 -2.541331 40 1 0 -5.972366 -1.243652 0.900841 41 1 0 -5.069649 -0.271740 -3.174080 42 1 0 -3.644168 1.973900 2.347058 43 1 0 3.069482 -1.163967 3.225225 44 1 0 -3.084421 4.355391 -1.011562 45 1 0 5.089817 -0.802463 2.301325 46 1 0 3.122193 -0.267672 -1.463145 47 1 0 7.229043 -0.178155 1.284244 48 1 0 5.281159 0.356824 -2.500336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430254 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523463 4.239945 6.279073 0.000000 5 N 4.942808 3.365667 6.042352 2.975225 0.000000 6 N 2.557727 5.333830 8.665045 3.074935 4.849999 7 N 5.855491 4.485497 6.288275 2.842408 1.350076 8 N 7.009346 4.504785 5.882515 4.799319 2.183792 9 N 9.330047 12.813870 15.679098 9.464190 11.197511 10 C 3.789009 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122476 6.343442 2.384345 3.809185 12 C 3.545642 2.882189 6.362572 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823412 14 C 3.953879 4.150692 6.362444 2.802370 4.992896 15 C 1.743993 4.155948 7.803421 2.978856 4.287862 16 C 5.207839 1.352592 3.580129 3.719357 3.281409 17 C 6.196306 3.606545 3.604776 2.741573 3.628410 18 C 2.534033 6.246717 9.919047 4.310991 5.655785 19 C 6.517452 2.334446 2.339707 4.849885 4.315250 20 C 7.349436 4.101414 2.349807 4.126779 4.587613 21 C 5.786417 3.392399 5.781438 4.212256 1.339309 22 C 1.710950 5.991564 10.102469 5.032061 5.786946 23 C 7.459576 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619395 11.063315 5.107038 6.651861 25 C 6.974154 4.992115 6.161873 4.057719 2.083613 26 C 4.695259 8.698731 12.363663 6.455002 7.739523 27 C 4.961884 8.047993 10.992293 4.852527 6.805855 28 C 6.066075 9.969951 13.456658 7.379928 8.786939 29 C 6.276553 9.405646 12.202994 6.021998 7.973786 30 C 6.749782 10.292097 13.387883 7.197644 8.895626 31 C 8.172932 11.679906 14.639789 8.425334 10.148627 32 H 2.789929 2.396224 6.055695 3.295273 4.034598 33 H 3.242029 3.870874 7.397705 2.523175 2.072585 34 H 3.183078 2.295501 6.430663 3.338914 2.055196 35 H 4.383789 4.981960 6.918663 2.504770 5.178041 36 H 4.821772 3.974731 5.431144 3.084283 5.112391 37 H 3.909449 4.677911 7.044331 3.827533 5.900462 38 H 5.133285 4.527335 6.308477 0.971594 2.521833 39 H 6.389697 4.478577 4.486996 2.327945 3.896565 40 H 6.934934 2.574046 2.602669 5.817251 4.982010 41 H 8.297132 5.180765 2.588447 4.749431 5.413322 42 H 5.647102 2.981004 5.845754 4.862685 2.124070 43 H 2.443399 6.794582 11.059111 6.061459 6.582267 44 H 7.928037 5.985933 6.572189 4.656735 3.121146 45 H 4.425355 8.665436 12.604216 6.935186 7.928479 46 H 4.888333 7.435139 10.071089 3.955089 6.193096 47 H 6.764522 10.821437 14.447252 8.406753 9.666774 48 H 7.096623 9.885385 12.317152 6.198111 8.323059 6 7 8 9 10 6 N 0.000000 7 N 5.196885 0.000000 8 N 7.020228 2.251859 0.000000 9 N 7.587846 10.899760 12.985632 0.000000 10 C 3.202612 2.956075 4.401441 10.332801 0.000000 11 C 2.478809 4.453132 5.824369 10.006184 1.553662 12 C 3.569086 2.419770 3.593870 10.412271 1.543442 13 C 4.633883 3.283412 4.146974 11.750779 1.526396 14 C 2.979964 5.376275 6.881315 10.008105 2.538849 15 C 1.294650 4.923411 6.453342 8.843724 2.525640 16 C 5.502636 4.074013 4.242204 12.867477 2.558221 17 C 5.432872 3.604963 4.521722 12.105155 2.540123 18 C 1.375531 6.057568 7.807888 6.845226 4.386991 19 C 6.824594 4.961426 4.703399 14.151184 3.846314 20 C 6.767749 4.572163 4.958235 13.449894 3.829258 21 C 6.074619 2.197278 1.320427 12.458126 3.520216 22 C 2.308910 6.449962 7.897874 7.754130 4.738845 23 C 7.344031 5.144958 5.023183 14.389970 4.310597 24 C 2.447436 6.825168 8.736479 5.378926 5.500121 25 C 6.502258 1.320401 1.351911 12.047950 4.057654 26 C 3.733360 7.962923 9.781441 4.820109 6.772080 27 C 2.818189 6.717645 8.812365 4.821393 5.579980 28 C 4.863641 8.856534 10.763717 3.501652 7.873687 29 C 4.199519 7.751408 9.888053 3.502529 6.870954 30 C 5.054203 8.765582 10.816675 2.586377 7.920914 31 C 6.446897 9.916377 11.992798 1.159385 9.239900 32 H 3.318488 4.918604 5.905950 10.903431 2.133194 33 H 3.005843 2.714002 4.196863 9.441277 2.149738 34 H 3.967109 3.295058 3.911308 11.014278 2.193989 35 H 2.723915 5.314275 7.082703 9.199338 2.808058 36 H 4.011813 5.450750 6.766588 10.952951 2.749577 37 H 3.221147 6.383587 7.831417 10.052895 3.485283 38 H 3.783603 2.023951 4.125052 9.695280 1.926941 39 H 5.189713 3.555156 4.896721 11.385671 2.706321 40 H 7.566466 5.763454 5.183456 15.002346 4.704786 41 H 7.498228 5.181104 5.599311 13.839553 4.699082 42 H 6.377494 3.221550 2.147887 13.017198 3.914280 43 H 3.348119 7.279105 8.621769 7.725363 5.746810 44 H 7.233328 2.096517 2.143750 12.294107 4.891554 45 H 4.093863 8.312089 9.965485 5.620250 7.048617 46 H 2.435368 6.021830 8.175374 5.638784 4.817296 47 H 5.827339 9.777616 11.616653 3.482228 8.843050 48 H 4.826258 7.940617 10.142411 3.483926 7.210608 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056801 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846002 4.482389 17 C 3.535979 3.650482 1.392163 3.571556 4.870062 18 C 3.659461 4.392102 5.858622 4.258251 2.213720 19 C 4.437390 4.369081 2.443070 4.857126 5.814402 20 C 4.710035 4.805339 2.431539 4.633010 6.124470 21 C 4.792802 2.523592 3.431255 5.994658 5.373551 22 C 3.902226 4.469657 6.135490 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160256 6.495629 24 C 4.918050 5.531515 6.989422 5.287764 3.573275 25 C 5.581919 3.463282 3.999576 6.491100 6.155237 26 C 6.147020 6.637391 8.274604 6.576711 4.716043 27 C 5.189021 5.829610 7.006420 5.292703 4.106066 28 C 7.332582 7.778742 9.374325 7.634707 5.959443 29 C 6.546997 7.099587 8.271492 6.555891 5.487785 30 C 7.508752 7.985237 9.377573 7.629879 6.286344 31 C 8.880340 9.313641 10.674638 8.927694 7.694921 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165103 2.622155 34 H 2.715321 1.085590 2.893385 4.194100 3.009562 35 H 2.152047 4.156550 3.521493 1.086941 2.716864 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680740 3.752823 3.734843 39 H 3.713654 3.897881 2.124422 3.553968 4.883448 40 H 5.155266 5.039738 3.415726 5.649822 6.464268 41 H 5.584779 5.718846 3.413953 5.321952 6.973251 42 H 4.943217 2.859524 3.755242 6.230423 5.512338 43 H 4.933971 5.326172 7.128820 5.814203 3.485579 44 H 6.436500 4.442904 4.781823 7.211748 7.010093 45 H 6.334672 6.778294 8.536351 6.903496 4.844101 46 H 4.532829 5.264336 6.169646 4.508791 3.696783 47 H 8.270932 8.662810 10.352198 8.616750 6.853837 48 H 7.006266 7.558031 8.525041 6.865016 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742379 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407102 4.184585 6.827433 4.135673 4.806583 22 C 6.628383 7.217780 1.368491 7.981919 8.490684 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882769 7.712200 1.466539 9.226658 9.080719 25 C 4.524154 4.141756 7.339665 5.119419 4.773082 26 C 9.087944 9.062169 2.503222 10.448879 10.429415 27 C 8.080617 7.490830 2.473507 9.369339 8.856319 28 C 10.278249 10.049337 3.768726 11.629359 11.426800 29 C 9.395721 8.652400 3.749720 10.665849 10.004944 30 C 10.421183 9.870814 4.258879 11.732905 11.239283 31 C 11.763417 11.084571 5.685850 13.059123 12.440959 32 H 2.761757 3.825385 4.306044 3.978370 4.790938 33 H 4.117379 4.453925 3.620394 5.440109 5.704635 34 H 2.948042 4.201843 4.640093 4.234936 5.203983 35 H 4.565094 3.785439 4.040206 5.581752 4.945743 36 H 3.392025 2.932276 5.317089 4.167095 3.785124 37 H 4.566461 4.565659 4.302534 5.519614 5.515047 38 H 3.951710 2.849640 4.889360 4.998423 4.158082 39 H 3.342594 1.079652 6.516062 3.859753 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347062 4.695050 7.056087 4.011895 5.209906 43 H 7.540479 8.249444 2.209884 8.885542 9.510644 44 H 5.392268 4.655807 8.078523 5.858971 5.169126 45 H 9.207782 9.451640 2.733431 10.575113 10.796480 46 H 7.322542 6.538669 2.658011 8.563318 7.889389 47 H 11.205104 11.073950 4.641720 12.566683 12.451502 48 H 9.735473 8.736749 4.614400 10.947509 10.051571 21 22 23 24 25 21 C 0.000000 22 C 6.789134 0.000000 23 C 4.762099 8.798592 0.000000 24 C 7.882230 2.532677 9.735016 0.000000 25 C 2.086167 7.653695 5.206244 8.108702 0.000000 26 C 8.907651 3.020790 11.032394 1.398810 9.207535 27 C 8.111553 3.764153 9.684037 1.398536 7.999630 28 C 9.985953 4.400317 12.127091 2.417286 10.082397 29 C 9.280383 4.943583 10.909306 2.417778 8.988241 30 C 10.159280 5.203887 12.076009 2.792551 9.986372 31 C 11.412326 6.607491 13.340254 4.219542 11.096537 32 H 4.768278 4.222755 4.825177 5.677405 5.909050 33 H 3.240020 3.777738 6.089207 4.646081 3.879408 34 H 2.643093 4.398640 5.188976 5.923325 4.126215 35 H 6.313822 4.841998 5.709854 4.819752 6.491899 36 H 5.974141 5.788546 4.302595 6.341006 6.424101 37 H 6.864552 4.693792 5.912119 5.331237 7.509908 38 H 3.744707 5.587981 5.046303 5.588224 3.223237 39 H 4.671401 7.182131 3.363702 7.315517 4.221515 40 H 4.585876 8.498537 2.156133 9.954781 5.815717 41 H 5.639060 9.353116 2.136565 9.739185 5.283299 42 H 1.077135 6.816058 4.893438 8.224487 3.142609 43 H 7.505029 1.076257 9.765650 2.938771 8.437274 44 H 3.126886 8.501772 5.732302 8.719287 1.077002 45 H 9.007649 2.723252 11.278544 2.156183 9.526587 46 H 7.524670 4.024162 8.780434 2.138874 7.309478 47 H 10.823521 5.059513 13.114780 3.397059 10.978005 48 H 9.645373 5.881636 11.057975 3.397750 9.138373 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115555 8.060044 7.489735 8.366107 33 H 5.697475 4.984130 6.802433 6.215316 7.030221 34 H 6.919434 6.431232 8.153811 7.742835 8.521818 35 H 6.168271 4.571773 7.093157 5.752113 6.919110 36 H 7.648422 6.265811 8.688132 7.493878 8.624604 37 H 6.513120 5.466351 7.587194 6.705873 7.675098 38 H 6.888422 5.279163 7.749988 6.355881 7.521735 39 H 8.694027 6.916218 9.573256 7.985606 9.262339 40 H 11.120170 10.203272 12.349185 11.527136 12.540358 41 H 11.113082 9.382168 12.035769 10.451014 11.738713 42 H 9.184598 8.609298 10.342368 9.833643 10.642293 43 H 2.912380 4.307192 4.245362 5.305697 5.284011 44 H 9.820987 8.469940 10.594101 9.349994 10.381486 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347439 3.321927 0.000000 34 H 9.890976 2.564458 1.773120 0.000000 35 H 8.154584 3.051489 4.236476 4.682866 0.000000 36 H 9.893355 2.504637 4.716479 4.516012 1.771004 37 H 8.972746 2.479603 4.892107 4.822745 1.768409 38 H 8.692936 4.021730 2.539357 3.480365 3.449258 39 H 10.407876 4.271543 4.487456 4.651991 3.446748 40 H 13.893076 4.515336 6.118426 4.701977 6.465970 41 H 12.875881 5.759316 6.552774 6.205847 5.491412 42 H 11.941668 4.685881 3.632957 2.541507 6.705530 43 H 6.617419 5.156685 4.593956 5.158956 5.900074 44 H 11.403778 6.843409 4.766234 5.174156 7.101237 45 H 4.570839 6.836194 5.865023 6.895693 6.652791 46 H 4.586158 5.541061 4.534991 5.966371 3.686374 47 H 2.666694 8.938642 7.669718 8.971532 8.119382 48 H 2.667235 8.011642 6.727984 8.300468 5.950349 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930614 4.789796 0.000000 39 H 3.049347 4.601050 2.388798 0.000000 40 H 4.991462 6.190290 5.969478 4.938538 0.000000 41 H 4.431850 6.197465 4.713954 2.494736 4.285381 42 H 6.209056 6.989450 4.556527 5.338188 4.226664 43 H 6.830715 5.667190 6.563006 8.233765 9.336173 44 H 7.100965 8.264488 3.740773 4.579039 6.583828 45 H 7.983039 6.760876 7.384990 9.195114 11.159207 46 H 5.409482 4.816086 4.413024 5.909735 9.447327 47 H 9.682696 8.515733 8.761880 10.623756 13.249886 48 H 7.714777 7.085882 6.473775 7.966046 11.864710 41 42 43 44 45 41 H 0.000000 42 H 6.128446 0.000000 43 H 10.391950 7.462606 0.000000 44 H 5.479777 4.155134 9.288929 0.000000 45 H 11.553202 9.164758 2.250784 10.217478 0.000000 46 H 8.368608 8.082446 4.773566 7.752335 4.281213 47 H 13.082172 11.134973 4.694803 11.497448 2.449592 48 H 10.391739 10.284630 6.323477 9.390842 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897528 0.0621765 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1210043045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0811817254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 3 cycles NFock= 3 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 0.000000646 -0.000003359 -0.000002091 2 9 0.000000348 -0.000003601 -0.000001037 3 9 0.000000163 -0.000000255 -0.000000808 4 8 -0.000000220 0.000001467 0.000000609 5 7 -0.000000726 -0.000001878 0.000003093 6 7 0.000000309 0.000000161 -0.000001423 7 7 -0.000000954 -0.000000397 0.000004194 8 7 -0.000001163 -0.000002380 0.000005192 9 7 -0.000000369 0.000005339 0.000000719 10 6 -0.000000056 -0.000000308 0.000000018 11 6 0.000000511 -0.000000715 -0.000001943 12 6 -0.000000290 -0.000001792 0.000001363 13 6 -0.000000018 -0.000000367 -0.000000239 14 6 0.000000735 0.000001028 -0.000003265 15 6 0.000000458 -0.000001037 -0.000001771 16 6 0.000000307 -0.000001925 -0.000000757 17 6 0.000000035 0.000001335 0.000000143 18 6 0.000000313 -0.000000594 -0.000001278 19 6 0.000000397 -0.000001968 -0.000000823 20 6 -0.000000002 0.000001403 -0.000000210 21 6 -0.000000579 -0.000003270 0.000003603 22 6 0.000000508 -0.000002501 -0.000001610 23 6 0.000000122 -0.000000291 -0.000000579 24 6 0.000000198 0.000000654 -0.000000890 25 6 -0.000001332 -0.000000511 0.000005195 26 6 0.000000282 -0.000000017 -0.000000879 27 6 0.000000024 0.000002605 -0.000000516 28 6 0.000000096 0.000001183 -0.000000571 29 6 -0.000000095 0.000003794 0.000000050 30 6 -0.000000077 0.000003099 -0.000000072 31 6 -0.000000424 0.000004289 0.000000462 32 1 0.000000714 -0.000001941 -0.000002550 33 1 -0.000000355 -0.000001702 0.000001712 34 1 -0.000000021 -0.000003328 0.000000697 35 1 0.000000560 0.000002284 -0.000002703 36 1 0.000000781 0.000001336 -0.000003377 37 1 0.000001092 0.000000739 -0.000004629 38 1 -0.000000525 0.000001434 0.000001921 39 1 -0.000000202 0.000002628 0.000000367 40 1 0.000000426 -0.000003268 -0.000001257 41 1 -0.000000143 0.000002693 0.000000021 42 1 -0.000000570 -0.000004471 0.000003051 43 1 0.000000553 -0.000003451 -0.000001655 44 1 -0.000001560 0.000000386 0.000006334 45 1 0.000000358 -0.000001514 -0.000001253 46 1 -0.000000029 0.000003101 -0.000000392 47 1 0.000000082 0.000000624 -0.000000521 48 1 -0.000000311 0.000005261 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006334 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000043 Search for a local minimum. Step number 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= -4.55D-11 DEPred=-2.84D-12 R= 1.60D+01 Trust test= 1.60D+01 RLast= 5.67D-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 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00149 0.00241 0.00315 0.00324 0.00635 Eigenvalues --- 0.00745 0.00987 0.01369 0.01494 0.01600 Eigenvalues --- 0.01814 0.01891 0.01942 0.02117 0.02122 Eigenvalues --- 0.02180 0.02186 0.02203 0.02229 0.02237 Eigenvalues --- 0.02241 0.02244 0.02256 0.02287 0.02299 Eigenvalues --- 0.02316 0.02319 0.02327 0.02336 0.02475 Eigenvalues --- 0.02531 0.02562 0.03190 0.03287 0.03997 Eigenvalues --- 0.04671 0.04923 0.05226 0.05609 0.05671 Eigenvalues --- 0.05750 0.05773 0.06006 0.06434 0.06606 Eigenvalues --- 0.07799 0.08288 0.08686 0.09371 0.12387 Eigenvalues --- 0.14765 0.15376 0.15625 0.15963 0.15992 Eigenvalues --- 0.16001 0.16001 0.16004 0.16009 0.16028 Eigenvalues --- 0.16032 0.16054 0.16143 0.16699 0.17404 Eigenvalues --- 0.18603 0.19515 0.21075 0.21955 0.22241 Eigenvalues --- 0.22800 0.23057 0.23252 0.24043 0.24119 Eigenvalues --- 0.24409 0.24756 0.24902 0.25039 0.25100 Eigenvalues --- 0.25292 0.25914 0.26193 0.27263 0.27902 Eigenvalues --- 0.29061 0.29446 0.29806 0.31544 0.32119 Eigenvalues --- 0.32921 0.33367 0.34190 0.34907 0.34962 Eigenvalues --- 0.35044 0.35072 0.35404 0.35491 0.35926 Eigenvalues --- 0.35943 0.35993 0.35995 0.36055 0.36126 Eigenvalues --- 0.36151 0.36283 0.36499 0.36562 0.36619 Eigenvalues --- 0.37777 0.41806 0.42868 0.43001 0.43487 Eigenvalues --- 0.43797 0.45368 0.45932 0.46382 0.46597 Eigenvalues --- 0.47222 0.47384 0.47984 0.48190 0.48491 Eigenvalues --- 0.49021 0.49624 0.49900 0.51757 0.52744 Eigenvalues --- 0.53762 0.53987 0.56425 0.57650 0.62080 Eigenvalues --- 0.65267 0.66783 1.29412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.13133978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49152628D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 0.00000 0.00000 -0.00000 -0.00000 1.92978 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88989 0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 -0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 -0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 -0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 0.00000 0.00000 2.20890 A48 2.04419 0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 -0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 -0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92432 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A61 2.08360 0.00000 0.00000 -0.00000 -0.00000 2.08360 A62 2.13212 -0.00000 0.00000 0.00000 0.00000 2.13212 A63 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A68 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 -0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 -0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 0.00000 0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 0.00000 0.00000 2.10093 A80 2.09160 0.00000 0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 -0.00000 0.00000 -0.00000 -0.00000 0.00555 D2 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13680 0.00000 0.00000 -0.00001 -0.00001 3.13680 D5 -2.88293 -0.00000 0.00000 0.00001 0.00001 -2.88292 D6 -0.80604 0.00000 0.00000 0.00001 0.00001 -0.80603 D7 1.31714 0.00000 0.00000 0.00001 0.00001 1.31714 D8 3.02620 0.00000 0.00000 -0.00001 -0.00001 3.02620 D9 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D10 -1.01322 -0.00000 0.00000 -0.00001 -0.00001 -1.01323 D11 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3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.122105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573167 2.602402 2 9 0 -3.555967 -0.942252 1.735050 3 9 0 -6.925338 -0.954861 -1.503802 4 8 0 -0.782269 0.312669 -1.216034 5 7 0 -2.180272 1.986198 0.808030 6 7 0 1.562383 -1.045279 0.237851 7 7 0 -1.971420 2.726870 -0.301246 8 7 0 -3.793171 3.458430 0.801892 9 7 0 8.655562 0.780436 -1.744305 10 6 0 -1.502347 -0.185906 -0.116564 11 6 0 -0.864623 -1.548213 0.272403 12 6 0 -1.373797 0.812795 1.053172 13 6 0 -2.968282 -0.396087 -0.486348 14 6 0 -0.773474 -2.475663 -0.936021 15 6 0 0.490710 -1.367167 0.889021 16 6 0 -3.929218 -0.766695 0.446885 17 6 0 -3.407845 -0.222488 -1.795838 18 6 0 2.654875 -0.936545 1.066538 19 6 0 -5.260994 -0.960857 0.140629 20 6 0 -4.735422 -0.407304 -2.156519 21 6 0 -3.275418 2.425744 1.441436 22 6 0 2.395063 -1.185979 2.386784 23 6 0 -5.638975 -0.773574 -1.176843 24 6 0 3.951075 -0.572953 0.484817 25 6 0 -2.963662 3.596882 -0.256602 26 6 0 5.120264 -0.544742 1.252195 27 6 0 4.025821 -0.245032 -0.872675 28 6 0 6.330437 -0.196320 0.684956 29 6 0 5.231486 0.104090 -1.451110 30 6 0 6.392590 0.130823 -0.673650 31 6 0 7.641055 0.489402 -1.264464 32 1 0 -1.520558 -1.988212 1.024436 33 1 0 -0.330047 1.111109 1.134369 34 1 0 -1.696952 0.379147 1.994462 35 1 0 -0.096421 -2.052522 -1.673579 36 1 0 -1.753607 -2.609456 -1.390714 37 1 0 -0.395706 -3.450316 -0.632488 38 1 0 -1.018340 1.250850 -1.305924 39 1 0 -2.679187 0.058485 -2.541331 40 1 0 -5.972367 -1.243639 0.900848 41 1 0 -5.069642 -0.271765 -3.174080 42 1 0 -3.644183 1.973909 2.347018 43 1 0 3.069487 -1.163967 3.225233 44 1 0 -3.084395 4.355386 -1.011604 45 1 0 5.089848 -0.802622 2.301289 46 1 0 3.122154 -0.267522 -1.463100 47 1 0 7.229068 -0.178296 1.284203 48 1 0 5.281113 0.356991 -2.500297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430262 0.000000 3 F 8.720037 4.673648 0.000000 4 O 4.523469 4.239944 6.279072 0.000000 5 N 4.942821 3.365668 6.042355 2.975222 0.000000 6 N 2.557727 5.333828 8.665041 3.074930 4.849992 7 N 5.855500 4.485504 6.288290 2.842408 1.350076 8 N 7.009363 4.504781 5.882503 4.799309 2.183792 9 N 9.330047 12.813860 15.679080 9.464171 11.197481 10 C 3.789015 2.866686 5.650182 1.405675 2.456114 11 C 2.830615 3.122476 6.343440 2.384346 3.809185 12 C 3.545654 2.882189 6.362573 2.397775 1.444774 13 C 4.969491 2.361837 4.123801 2.411106 2.823412 14 C 3.953876 4.150691 6.362440 2.802370 4.992895 15 C 1.743993 4.155949 7.803420 2.978856 4.287862 16 C 5.207845 1.352592 3.580129 3.719356 3.281411 17 C 6.196310 3.606545 3.604776 2.741572 3.628410 18 C 2.534032 6.246719 9.919045 4.310989 5.655784 19 C 6.517458 2.334446 2.339708 4.849884 4.315252 20 C 7.349440 4.101414 2.349807 4.126777 4.587614 21 C 5.786435 3.392390 5.781422 4.212247 1.339309 22 C 1.710950 5.991570 10.102472 5.032065 5.786956 23 C 7.459580 3.584201 1.339589 4.976852 4.849607 24 C 3.972344 7.619393 11.063310 5.107031 6.651852 25 C 6.974166 4.992118 6.161879 4.057714 2.083613 26 C 4.695262 8.698744 12.363666 6.455014 7.739558 27 C 4.961881 8.047972 10.992273 4.852489 6.805787 28 C 6.066077 9.969960 13.456657 7.379934 8.786962 29 C 6.276550 9.405624 12.202972 6.021961 7.973719 30 C 6.749781 10.292090 13.387870 7.197628 8.895603 31 C 8.172932 11.679898 14.639774 8.425317 10.148600 32 H 2.789928 2.396225 6.055695 3.295274 4.034599 33 H 3.242041 3.870874 7.397705 2.523174 2.072585 34 H 3.183092 2.295502 6.430665 3.338914 2.055196 35 H 4.383787 4.981958 6.918655 2.504767 5.178037 36 H 4.821768 3.974729 5.431139 3.084287 5.112392 37 H 3.909441 4.677913 7.044329 3.827533 5.900462 38 H 5.133289 4.527336 6.308483 0.971594 2.521829 39 H 6.389699 4.478577 4.486996 2.327943 3.896564 40 H 6.934940 2.574046 2.602670 5.817250 4.982013 41 H 8.297135 5.180764 2.588446 4.749429 5.413322 42 H 5.647124 2.980986 5.845724 4.862675 2.124070 43 H 2.443400 6.794589 11.059115 6.061463 6.582278 44 H 7.928048 5.985938 6.572201 4.656730 3.121147 45 H 4.425358 8.665463 12.604229 6.935214 7.928555 46 H 4.888328 7.435101 10.071057 3.955020 6.192981 47 H 6.764526 10.821454 14.447257 8.406768 9.666822 48 H 7.096619 9.885352 12.317119 6.198056 8.322957 6 7 8 9 10 6 N 0.000000 7 N 5.196873 0.000000 8 N 7.020220 2.251859 0.000000 9 N 7.587844 10.899715 12.985597 0.000000 10 C 3.202608 2.956079 4.401434 10.332786 0.000000 11 C 2.478809 4.453134 5.824364 10.006180 1.553662 12 C 3.569080 2.419770 3.593870 10.412251 1.543442 13 C 4.633879 3.283422 4.146963 11.750763 1.526395 14 C 2.979967 5.376278 6.881306 10.008109 2.538848 15 C 1.294650 4.923409 6.453341 8.843722 2.525639 16 C 5.502634 4.074023 4.242195 12.867463 2.558221 17 C 5.432866 3.604974 4.521707 12.105136 2.540122 18 C 1.375530 6.057561 7.807889 6.845226 4.386990 19 C 6.824591 4.961439 4.703389 14.151170 3.846313 20 C 6.767744 4.572176 4.958219 13.449874 3.829257 21 C 6.074613 2.197277 1.320427 12.458101 3.520208 22 C 2.308910 6.449966 7.897889 7.754130 4.738850 23 C 7.344027 5.144972 5.023170 14.389954 4.310596 24 C 2.447434 6.825150 8.736471 5.378926 5.500116 25 C 6.502247 1.320401 1.351911 12.047904 4.057652 26 C 3.733356 7.962952 9.781486 4.820109 6.772092 27 C 2.818189 6.717561 8.812289 4.821393 5.579949 28 C 4.863638 8.856549 10.763750 3.501652 7.873693 29 C 4.199518 7.751323 9.887974 3.502529 6.870925 30 C 5.054201 8.765547 10.816650 2.586377 7.920902 31 C 6.446894 9.916336 11.992767 1.159385 9.239886 32 H 3.318488 4.918608 5.905946 10.903429 2.133194 33 H 3.005835 2.713996 4.196866 9.441255 2.149737 34 H 3.967106 3.295058 3.911309 11.014262 2.193989 35 H 2.723919 5.314273 7.082690 9.199341 2.808055 36 H 4.011816 5.450757 6.766578 10.952954 2.749578 37 H 3.221150 6.383589 7.831410 10.052903 3.485283 38 H 3.783593 2.023950 4.125043 9.695249 1.926943 39 H 5.189707 3.555164 4.896705 11.385649 2.706321 40 H 7.566463 5.763466 5.183449 15.002334 4.704786 41 H 7.498223 5.181117 5.599294 13.839531 4.699082 42 H 6.377492 3.221550 2.147886 13.017183 3.914269 43 H 3.348119 7.279108 8.621787 7.725364 5.746815 44 H 7.233316 2.096518 2.143750 12.294052 4.891555 45 H 4.093857 8.312160 9.965580 5.620251 7.048644 46 H 2.435371 6.021693 8.175245 5.638785 4.817243 47 H 5.827335 9.777659 11.616719 3.482228 8.843066 48 H 4.826259 7.940491 10.142288 3.483925 7.210565 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526027 3.889888 3.056799 0.000000 15 C 1.499975 2.873250 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846000 4.482389 17 C 3.535978 3.650482 1.392162 3.571553 4.870060 18 C 3.659461 4.392102 5.858621 4.258251 2.213720 19 C 4.437390 4.369082 2.443070 4.857123 5.814402 20 C 4.710034 4.805339 2.431539 4.633007 6.124468 21 C 4.792797 2.523592 3.431241 5.994648 5.373551 22 C 3.902227 4.469666 6.135494 4.769061 2.429543 23 C 5.049239 5.067670 2.784220 5.160252 6.495628 24 C 4.918049 5.531508 6.989417 5.287764 3.573274 25 C 5.581918 3.463282 3.999576 6.491096 6.155235 26 C 6.147017 6.637419 8.274612 6.576693 4.716042 27 C 5.189020 5.829558 7.006393 5.292727 4.106065 28 C 7.332578 7.778760 9.374329 7.634692 5.959441 29 C 6.546995 7.099538 8.271465 6.555912 5.487783 30 C 7.508749 7.985222 9.377561 7.629881 6.286343 31 C 8.880337 9.313622 10.674623 8.927697 7.694919 32 H 1.090598 2.804996 2.629302 2.153864 2.109321 33 H 2.846182 1.088576 3.443639 4.165102 2.622154 34 H 2.715322 1.085590 2.893387 4.194101 3.009564 35 H 2.152047 4.156548 3.521488 1.086941 2.716865 36 H 2.163905 4.222397 2.681849 1.088718 3.431827 37 H 2.157940 4.687453 3.995975 1.088480 2.727679 38 H 3.217063 2.425608 2.680743 3.752824 3.734840 39 H 3.713653 3.897881 2.124422 3.553965 4.883446 40 H 5.155265 5.039739 3.415726 5.649819 6.464268 41 H 5.584778 5.718846 3.413953 5.321948 6.973250 42 H 4.943210 2.859524 3.755221 6.230409 5.512339 43 H 4.933972 5.326181 7.128824 5.814201 3.485580 44 H 6.436500 4.442904 4.781827 7.211747 7.010090 45 H 6.334667 6.778353 8.536372 6.903462 4.844098 46 H 4.532828 5.264246 6.169602 4.508838 3.696782 47 H 8.270928 8.662847 10.352209 8.616726 6.853835 48 H 7.006264 7.557958 8.525001 6.865051 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742377 0.000000 19 C 1.380261 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079894 2.420648 0.000000 21 C 3.407088 4.184568 6.827437 4.135659 4.806564 22 C 6.628388 7.217782 1.368491 7.981923 8.490686 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882765 7.712193 1.466538 9.226654 9.080712 25 C 4.524157 4.141755 7.339660 5.119425 4.773084 26 C 9.087954 9.062174 2.503222 10.448887 10.429418 27 C 8.080594 7.490803 2.473506 9.369318 8.856295 28 C 10.278255 10.049336 3.768726 11.629363 11.426799 29 C 9.395697 8.652371 3.749719 10.665827 10.004917 30 C 10.421173 9.870799 4.258878 11.732895 11.239268 31 C 11.763405 11.084554 5.685850 13.059111 12.440941 32 H 2.761758 3.825385 4.306044 3.978370 4.790939 33 H 4.117379 4.453923 3.620393 5.440110 5.704634 34 H 2.948044 4.201844 4.640095 4.234939 5.203985 35 H 4.565089 3.785432 4.040207 5.581746 4.945735 36 H 3.392022 2.932276 5.317089 4.167091 3.785122 37 H 4.566461 4.565658 4.302531 5.519614 5.515045 38 H 3.951713 2.849645 4.889353 4.998428 4.158088 39 H 3.342593 1.079652 6.516059 3.859753 2.143162 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828434 2.159525 8.837021 3.390982 1.079585 42 H 3.347038 4.695026 7.056097 4.011867 5.209878 43 H 7.540485 8.249446 2.209884 8.885547 9.510647 44 H 5.392275 4.655811 8.078516 5.858981 5.169133 45 H 9.207804 9.451655 2.733430 10.575132 10.796493 46 H 7.322504 6.538626 2.658009 8.563284 7.889352 47 H 11.205117 11.073957 4.641720 12.566695 12.451507 48 H 9.735438 8.736708 4.614399 10.947476 10.051533 21 22 23 24 25 21 C 0.000000 22 C 6.789151 0.000000 23 C 4.762081 8.798595 0.000000 24 C 7.882227 2.532677 9.735010 0.000000 25 C 2.086167 7.653703 5.206249 8.108688 0.000000 26 C 8.907697 3.020794 11.032398 1.398810 9.207571 27 C 8.111488 3.764150 9.684015 1.398536 7.999544 28 C 9.985987 4.400320 12.127091 2.417286 10.082420 29 C 9.280318 4.943581 10.909282 2.417777 8.988153 30 C 10.159263 5.203887 12.075997 2.792551 9.986338 31 C 11.412304 6.607491 13.340239 4.219541 11.096496 32 H 4.768273 4.222755 4.825177 5.677404 5.909051 33 H 3.240025 3.777748 6.089207 4.646073 3.879406 34 H 2.643095 4.398649 5.188978 5.923321 4.126216 35 H 6.313810 4.841997 5.709847 4.819753 6.491891 36 H 5.974129 5.788544 4.302591 6.341006 6.424101 37 H 6.864545 4.693785 5.912118 5.331237 7.509905 38 H 3.744698 5.587982 5.046308 5.588210 3.223231 39 H 4.671385 7.182132 3.363703 7.315508 4.221512 40 H 4.585863 8.498541 2.156134 9.954778 5.815724 41 H 5.639041 9.353118 2.136564 9.739178 5.283300 42 H 1.077135 6.816081 4.893409 8.224491 3.142609 43 H 7.505050 1.076258 9.765654 2.938771 8.437283 44 H 3.126886 8.501777 5.732313 8.719268 1.077002 45 H 9.007739 2.723259 11.278559 2.156182 9.526671 46 H 7.524556 4.024156 8.780400 2.138873 7.309337 47 H 10.823584 5.059518 13.114787 3.397059 10.978059 48 H 9.645270 5.881632 11.057940 3.397749 9.138237 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799706 6.115556 8.060040 7.489736 8.366105 33 H 5.697510 4.984067 6.802455 6.215258 7.030202 34 H 6.919462 6.431189 8.153830 7.742794 8.521806 35 H 6.168254 4.571799 7.093143 5.752135 6.919113 36 H 7.648406 6.265832 8.688119 7.493898 8.624607 37 H 6.513088 5.466391 7.587170 6.705910 7.675103 38 H 6.888438 5.279102 7.749995 6.355820 7.521709 39 H 8.694030 6.916189 9.573253 7.985575 9.262322 40 H 11.120178 10.203252 12.349189 11.527115 12.540349 41 H 11.113083 9.382144 12.035766 10.450987 11.738697 42 H 9.184649 8.609244 10.342408 9.833590 10.642284 43 H 2.912388 4.307188 4.245368 5.305694 5.284012 44 H 9.821021 8.469847 10.594121 9.349896 10.381445 45 H 1.080751 3.393686 2.125840 3.862988 3.379159 46 H 3.382621 1.079686 3.861644 2.141849 3.387870 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398980 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347418 3.321926 0.000000 34 H 9.890961 2.564460 1.773120 0.000000 35 H 8.154587 3.051489 4.236474 4.682866 0.000000 36 H 9.893358 2.504636 4.716479 4.516013 1.771004 37 H 8.972753 2.479604 4.892105 4.822748 1.768409 38 H 8.692907 4.021731 2.539351 3.480363 3.449256 39 H 10.407856 4.271543 4.487454 4.651992 3.446741 40 H 13.893065 4.515336 6.118427 4.701979 6.465965 41 H 12.875862 5.759316 6.552773 6.205849 5.491405 42 H 11.941656 4.685873 3.632966 2.541509 6.705517 43 H 6.617420 5.156686 4.593966 5.158967 5.900073 44 H 11.403729 6.843411 4.766231 5.174157 7.101230 45 H 4.570840 6.836187 5.865095 6.895750 6.652760 46 H 4.586159 5.541064 4.534883 5.966297 3.686428 47 H 2.666694 8.938637 7.669761 8.971568 8.119359 48 H 2.667234 8.011645 6.727898 8.300406 5.950386 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930620 4.789796 0.000000 39 H 3.049348 4.601049 2.388803 0.000000 40 H 4.991457 6.190290 5.969481 4.938538 0.000000 41 H 4.431848 6.197463 4.713960 2.494737 4.285381 42 H 6.209037 6.989440 4.556518 5.338166 4.226637 43 H 6.830713 5.667183 6.563006 8.233766 9.336179 44 H 7.100967 8.264487 3.740768 4.579040 6.583839 45 H 7.983008 6.760816 7.385031 9.195128 11.159226 46 H 5.409524 4.816164 4.412918 5.909689 9.447294 47 H 9.682674 8.515691 8.761903 10.623761 13.249898 48 H 7.714809 7.085942 6.473687 7.966001 11.864680 41 42 43 44 45 41 H 0.000000 42 H 6.128418 0.000000 43 H 10.391952 7.462633 0.000000 44 H 5.479784 4.155134 9.288935 0.000000 45 H 11.553212 9.164852 2.250800 10.217561 0.000000 46 H 8.368572 8.082347 4.773558 7.752185 4.281212 47 H 13.082175 11.135042 4.694812 11.497500 2.449594 48 H 10.391702 10.284542 6.323472 9.390692 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621768 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1218144183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0819918219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1456 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000688 -0.000003515 -0.000002073 2 9 0.000000378 -0.000003584 -0.000001009 3 9 0.000000343 -0.000000234 -0.000000704 4 8 -0.000000053 0.000001279 0.000000699 5 7 -0.000000724 -0.000002015 0.000002682 6 7 0.000000335 0.000000256 -0.000001499 7 7 -0.000000854 -0.000000115 0.000003940 8 7 -0.000001277 -0.000002532 0.000005092 9 7 -0.000000256 0.000005359 0.000000671 10 6 0.000000234 -0.000000184 -0.000000240 11 6 0.000000422 -0.000000575 -0.000001823 12 6 -0.000000235 -0.000001877 0.000001355 13 6 0.000000040 -0.000000300 -0.000000158 14 6 0.000000782 0.000000902 -0.000003362 15 6 0.000000461 -0.000001019 -0.000001774 16 6 0.000000039 -0.000002101 -0.000000495 17 6 -0.000000210 0.000001337 -0.000000191 18 6 0.000000239 -0.000000775 -0.000001338 19 6 0.000000517 -0.000001931 -0.000000770 20 6 -0.000000022 0.000001379 -0.000000115 21 6 -0.000000792 -0.000002840 0.000004168 22 6 0.000000519 -0.000002366 -0.000001614 23 6 -0.000000020 -0.000000244 -0.000000915 24 6 0.000000286 0.000000670 -0.000000732 25 6 -0.000001202 -0.000000682 0.000005378 26 6 0.000000260 -0.000000047 -0.000000772 27 6 0.000000053 0.000002622 -0.000000698 28 6 0.000000107 0.000001159 -0.000000252 29 6 -0.000000296 0.000003745 -0.000000142 30 6 -0.000000047 0.000003126 -0.000000168 31 6 -0.000000553 0.000004276 0.000000511 32 1 0.000000670 -0.000001906 -0.000002563 33 1 -0.000000376 -0.000001626 0.000001810 34 1 -0.000000080 -0.000003429 0.000000724 35 1 0.000000592 0.000002271 -0.000002744 36 1 0.000000831 0.000001362 -0.000003332 37 1 0.000001073 0.000000774 -0.000004620 38 1 -0.000000647 0.000001426 0.000001996 39 1 -0.000000229 0.000002632 0.000000410 40 1 0.000000381 -0.000003277 -0.000001238 41 1 -0.000000100 0.000002694 0.000000039 42 1 -0.000000518 -0.000004514 0.000003050 43 1 0.000000561 -0.000003421 -0.000001626 44 1 -0.000001514 0.000000313 0.000006344 45 1 0.000000383 -0.000001428 -0.000001322 46 1 0.000000039 0.000003061 -0.000000410 47 1 0.000000091 0.000000666 -0.000000472 48 1 -0.000000321 0.000005227 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006344 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 0.000000272 RMS 0.000000075 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= 4.41D-11 DEPred=-2.12D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 1.56D-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 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00137 0.00221 0.00303 0.00337 0.00638 Eigenvalues --- 0.00746 0.00987 0.01365 0.01486 0.01598 Eigenvalues --- 0.01812 0.01890 0.01946 0.02117 0.02122 Eigenvalues --- 0.02180 0.02187 0.02203 0.02228 0.02237 Eigenvalues --- 0.02241 0.02247 0.02256 0.02288 0.02304 Eigenvalues --- 0.02316 0.02319 0.02326 0.02336 0.02478 Eigenvalues --- 0.02527 0.02557 0.03193 0.03285 0.04019 Eigenvalues --- 0.04776 0.04920 0.05235 0.05611 0.05670 Eigenvalues --- 0.05750 0.05763 0.06009 0.06484 0.06608 Eigenvalues --- 0.07826 0.08306 0.08671 0.09374 0.12401 Eigenvalues --- 0.14802 0.15361 0.15631 0.15972 0.15992 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16032 Eigenvalues --- 0.16033 0.16057 0.16140 0.16745 0.17410 Eigenvalues --- 0.18620 0.19592 0.21278 0.21968 0.22275 Eigenvalues --- 0.22859 0.23066 0.23325 0.24072 0.24203 Eigenvalues --- 0.24412 0.24746 0.24938 0.25048 0.25126 Eigenvalues --- 0.25277 0.25912 0.26190 0.27325 0.27937 Eigenvalues --- 0.29089 0.29470 0.29803 0.31672 0.32220 Eigenvalues --- 0.32929 0.33468 0.34186 0.34935 0.34972 Eigenvalues --- 0.35052 0.35071 0.35417 0.35494 0.35930 Eigenvalues --- 0.35951 0.35994 0.35999 0.36053 0.36138 Eigenvalues --- 0.36153 0.36281 0.36502 0.36584 0.36621 Eigenvalues --- 0.37668 0.41841 0.42883 0.43005 0.43503 Eigenvalues --- 0.43811 0.45342 0.46072 0.46355 0.46761 Eigenvalues --- 0.47235 0.47401 0.48061 0.48197 0.48499 Eigenvalues --- 0.49009 0.49619 0.50016 0.51788 0.52825 Eigenvalues --- 0.53759 0.53999 0.56476 0.57651 0.62341 Eigenvalues --- 0.65275 0.66827 1.29448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-7.60896430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47294 0.52706 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 0.00000 1.83605 R7 2.55127 0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 -0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 -0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 -0.00000 0.00000 0.00000 2.62305 R31 2.04025 -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=-2.506294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573164 2.602395 2 9 0 -3.555967 -0.942262 1.735044 3 9 0 -6.925339 -0.954860 -1.503806 4 8 0 -0.782271 0.312679 -1.216034 5 7 0 -2.180279 1.986195 0.808040 6 7 0 1.562384 -1.045277 0.237844 7 7 0 -1.971438 2.726868 -0.301237 8 7 0 -3.793174 3.458432 0.801924 9 7 0 8.655575 0.780414 -1.744301 10 6 0 -1.502348 -0.185902 -0.116567 11 6 0 -0.864622 -1.548209 0.272394 12 6 0 -1.373800 0.812793 1.053175 13 6 0 -2.968284 -0.396085 -0.486351 14 6 0 -0.773471 -2.475655 -0.936034 15 6 0 0.490711 -1.367165 0.889014 16 6 0 -3.929218 -0.766699 0.446881 17 6 0 -3.407848 -0.222481 -1.795840 18 6 0 2.654875 -0.936542 1.066533 19 6 0 -5.260994 -0.960861 0.140624 20 6 0 -4.735424 -0.407297 -2.156522 21 6 0 -3.275415 2.425744 1.441461 22 6 0 2.395061 -1.185974 2.386778 23 6 0 -5.638976 -0.773572 -1.176847 24 6 0 3.951078 -0.572953 0.484813 25 6 0 -2.963677 3.596883 -0.256580 26 6 0 5.120257 -0.544699 1.252205 27 6 0 4.025835 -0.245079 -0.872689 28 6 0 6.330433 -0.196283 0.684967 29 6 0 5.231503 0.104037 -1.451122 30 6 0 6.392598 0.130812 -0.673649 31 6 0 7.641064 0.489386 -1.264462 32 1 0 -1.520557 -1.988213 1.024425 33 1 0 -0.330052 1.111110 1.134375 34 1 0 -1.696955 0.379138 1.994462 35 1 0 -0.096416 -2.052511 -1.673589 36 1 0 -1.753603 -2.609445 -1.390729 37 1 0 -0.395703 -3.450309 -0.632504 38 1 0 -1.018350 1.250858 -1.305923 39 1 0 -2.679191 0.058498 -2.541332 40 1 0 -5.972367 -1.243648 0.900842 41 1 0 -5.069645 -0.271754 -3.174082 42 1 0 -3.644170 1.973908 2.347047 43 1 0 3.069485 -1.163964 3.225228 44 1 0 -3.084417 4.355387 -1.011580 45 1 0 5.089832 -0.802539 2.301308 46 1 0 3.122176 -0.267600 -1.463125 47 1 0 7.229056 -0.178225 1.284225 48 1 0 5.281140 0.356901 -2.500318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430259 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523466 4.239944 6.279073 0.000000 5 N 4.942814 3.365667 6.042353 2.975224 0.000000 6 N 2.557727 5.333830 8.665043 3.074933 4.849997 7 N 5.855496 4.485497 6.288277 2.842408 1.350076 8 N 7.009353 4.504785 5.882516 4.799318 2.183792 9 N 9.330046 12.813868 15.679091 9.464184 11.197503 10 C 3.789012 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122476 6.343441 2.384345 3.809184 12 C 3.545648 2.882189 6.362572 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411107 2.823412 14 C 3.953877 4.150691 6.362442 2.802370 4.992895 15 C 1.743993 4.155949 7.803421 2.978856 4.287863 16 C 5.207842 1.352592 3.580129 3.719357 3.281409 17 C 6.196308 3.606545 3.604776 2.741573 3.628410 18 C 2.534032 6.246719 9.919047 4.310990 5.655787 19 C 6.517456 2.334446 2.339708 4.849885 4.315250 20 C 7.349438 4.101414 2.349807 4.126779 4.587613 21 C 5.786424 3.392397 5.781438 4.212255 1.339309 22 C 1.710950 5.991568 10.102471 5.032063 5.786952 23 C 7.459579 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619396 11.063314 5.107036 6.651861 25 C 6.974160 4.992115 6.161875 4.057719 2.083613 26 C 4.695260 8.698739 12.363665 6.455009 7.739544 27 C 4.961883 8.047985 10.992285 4.852511 6.805828 28 C 6.066075 9.969957 13.456659 7.379932 8.786955 29 C 6.276552 9.405638 12.202985 6.021982 7.973760 30 C 6.749781 10.292095 13.387878 7.197638 8.895621 31 C 8.172932 11.679904 14.639783 8.425328 10.148620 32 H 2.789929 2.396224 6.055695 3.295273 4.034597 33 H 3.242034 3.870874 7.397705 2.523176 2.072585 34 H 3.183085 2.295500 6.430663 3.338914 2.055196 35 H 4.383788 4.981960 6.918660 2.504770 5.178041 36 H 4.821770 3.974730 5.431141 3.084285 5.112391 37 H 3.909445 4.677911 7.044329 3.827534 5.900462 38 H 5.133289 4.527335 6.308477 0.971594 2.521832 39 H 6.389698 4.478577 4.486996 2.327945 3.896565 40 H 6.934938 2.574046 2.602669 5.817251 4.982010 41 H 8.297134 5.180765 2.588447 4.749430 5.413322 42 H 5.647109 2.981002 5.845752 4.862684 2.124069 43 H 2.443400 6.794587 11.059114 6.061461 6.582274 44 H 7.928043 5.985933 6.572191 4.656734 3.121146 45 H 4.425355 8.665450 12.604223 6.935200 7.928519 46 H 4.888331 7.435123 10.071075 3.955058 6.193046 47 H 6.764523 10.821447 14.447255 8.406762 9.666802 48 H 7.096621 9.885372 12.317138 6.198088 8.323017 6 7 8 9 10 6 N 0.000000 7 N 5.196882 0.000000 8 N 7.020226 2.251859 0.000000 9 N 7.587845 10.899749 12.985622 0.000000 10 C 3.202611 2.956075 4.401441 10.332796 0.000000 11 C 2.478809 4.453132 5.824369 10.006182 1.553662 12 C 3.569085 2.419770 3.593870 10.412266 1.543442 13 C 4.633882 3.283413 4.146974 11.750773 1.526396 14 C 2.979965 5.376275 6.881314 10.008105 2.538849 15 C 1.294650 4.923411 6.453343 8.843723 2.525640 16 C 5.502636 4.074014 4.242204 12.867472 2.558221 17 C 5.432869 3.604964 4.521722 12.105148 2.540123 18 C 1.375531 6.057569 7.807890 6.845226 4.386991 19 C 6.824593 4.961427 4.703399 14.151179 3.846314 20 C 6.767747 4.572165 4.958236 13.449886 3.829258 21 C 6.074618 2.197277 1.320427 12.458118 3.520215 22 C 2.308910 6.449967 7.897881 7.754129 4.738848 23 C 7.344030 5.144960 5.023184 14.389964 4.310597 24 C 2.447435 6.825166 8.736478 5.378926 5.500120 25 C 6.502256 1.320401 1.351911 12.047938 4.057653 26 C 3.733358 7.962944 9.781465 4.820108 6.772087 27 C 2.818190 6.717612 8.812333 4.821393 5.579967 28 C 4.863640 8.856550 10.763737 3.501652 7.873691 29 C 4.199519 7.751377 9.888021 3.502529 6.870942 30 C 5.054203 8.765575 10.816668 2.586377 7.920910 31 C 6.446896 9.916367 11.992789 1.159385 9.239895 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005842 2.714001 4.196863 9.441272 2.149738 34 H 3.967109 3.295058 3.911308 11.014274 2.193988 35 H 2.723915 5.314275 7.082702 9.199337 2.808057 36 H 4.011813 5.450751 6.766588 10.952951 2.749578 37 H 3.221148 6.383587 7.831416 10.052897 3.485283 38 H 3.783601 2.023951 4.125051 9.695272 1.926941 39 H 5.189711 3.555157 4.896720 11.385663 2.706321 40 H 7.566465 5.763455 5.183456 15.002342 4.704786 41 H 7.498226 5.181106 5.599312 13.839544 4.699082 42 H 6.377494 3.221550 2.147886 13.017192 3.914279 43 H 3.348119 7.279110 8.621777 7.725362 5.746813 44 H 7.233325 2.096517 2.143750 12.294093 4.891554 45 H 4.093860 8.312129 9.965532 5.620250 7.048631 46 H 2.435370 6.021772 8.175318 5.638784 4.817273 47 H 5.827337 9.777645 11.616688 3.482228 8.843059 48 H 4.826259 7.940566 10.142360 3.483926 7.210590 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056801 0.000000 15 C 1.499975 2.873250 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846001 4.482389 17 C 3.535978 3.650482 1.392163 3.571555 4.870061 18 C 3.659461 4.392104 5.858623 4.258250 2.213720 19 C 4.437390 4.369081 2.443070 4.857125 5.814403 20 C 4.710034 4.805339 2.431539 4.633009 6.124469 21 C 4.792802 2.523592 3.431254 5.994657 5.373552 22 C 3.902226 4.469663 6.135492 4.769062 2.429543 23 C 5.049240 5.067669 2.784220 5.160254 6.495629 24 C 4.918049 5.531515 6.989421 5.287763 3.573274 25 C 5.581919 3.463282 3.999576 6.491100 6.155237 26 C 6.147019 6.637408 8.274609 6.576701 4.716042 27 C 5.189021 5.829589 7.006409 5.292714 4.106066 28 C 7.332580 7.778754 9.374328 7.634698 5.959442 29 C 6.546996 7.099568 8.271481 6.555900 5.487784 30 C 7.508751 7.985234 9.377569 7.629878 6.286344 31 C 8.880339 9.313636 10.674633 8.927694 7.694920 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165104 2.622155 34 H 2.715320 1.085590 2.893385 4.194099 3.009563 35 H 2.152047 4.156550 3.521492 1.086941 2.716864 36 H 2.163905 4.222396 2.681849 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727679 38 H 3.217063 2.425611 2.680739 3.752823 3.734843 39 H 3.713653 3.897882 2.124422 3.553967 4.883447 40 H 5.155266 5.039738 3.415726 5.649821 6.464269 41 H 5.584779 5.718847 3.413953 5.321950 6.973251 42 H 4.943217 2.859524 3.755241 6.230421 5.512338 43 H 4.933971 5.326178 7.128822 5.814202 3.485580 44 H 6.436500 4.442904 4.781824 7.211749 7.010093 45 H 6.334670 6.778324 8.536362 6.903478 4.844099 46 H 4.532830 5.264297 6.169627 4.508813 3.696784 47 H 8.270930 8.662831 10.352205 8.616737 6.853836 48 H 7.006266 7.558001 8.525024 6.865032 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615369 6.742379 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407101 4.184585 6.827436 4.135673 4.806582 22 C 6.628386 7.217781 1.368491 7.981921 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882769 7.712198 1.466539 9.226657 9.080717 25 C 4.524154 4.141757 7.339666 5.119420 4.773084 26 C 9.087950 9.062173 2.503222 10.448884 10.429418 27 C 8.080608 7.490818 2.473507 9.369330 8.856309 28 C 10.278253 10.049338 3.768726 11.629362 11.426801 29 C 9.395712 8.652388 3.749720 10.665840 10.004933 30 C 10.421180 9.870808 4.258878 11.732902 11.239277 31 C 11.763413 11.084565 5.685850 13.059119 12.440952 32 H 2.761758 3.825385 4.306044 3.978370 4.790938 33 H 4.117379 4.453925 3.620397 5.440110 5.704636 34 H 2.948042 4.201843 4.640096 4.234936 5.203984 35 H 4.565093 3.785437 4.040205 5.581750 4.945740 36 H 3.392024 2.932276 5.317088 4.167093 3.785123 37 H 4.566460 4.565658 4.302532 5.519613 5.515045 38 H 3.951710 2.849640 4.889361 4.998423 4.158082 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634296 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347060 4.695049 7.056091 4.011894 5.209905 43 H 7.540483 8.249446 2.209884 8.885545 9.510646 44 H 5.392269 4.655808 8.078524 5.858972 5.169128 45 H 9.207793 9.451648 2.733430 10.575123 10.796487 46 H 7.322526 6.538650 2.658011 8.563304 7.889373 47 H 11.205112 11.073955 4.641720 12.566690 12.451506 48 H 9.735458 8.736731 4.614400 10.947495 10.051554 21 22 23 24 25 21 C 0.000000 22 C 6.789141 0.000000 23 C 4.762098 8.798594 0.000000 24 C 7.882231 2.532677 9.735014 0.000000 25 C 2.086167 7.653701 5.206246 8.108701 0.000000 26 C 8.907674 3.020791 11.032397 1.398810 9.207558 27 C 8.111525 3.764151 9.684028 1.398536 7.999596 28 C 9.985971 4.400318 12.127092 2.417286 10.082415 29 C 9.280356 4.943582 10.909296 2.417778 8.988208 30 C 10.159275 5.203887 12.076005 2.792551 9.986364 31 C 11.412319 6.607490 13.340248 4.219541 11.096527 32 H 4.768277 4.222755 4.825177 5.677405 5.909050 33 H 3.240020 3.777744 6.089208 4.646081 3.879408 34 H 2.643093 4.398646 5.188976 5.923326 4.126216 35 H 6.313821 4.841996 5.709852 4.819751 6.491898 36 H 5.974140 5.788544 4.302593 6.341005 6.424102 37 H 6.864551 4.693788 5.912118 5.331236 7.509908 38 H 3.744706 5.587984 5.046303 5.588223 3.223236 39 H 4.671400 7.182131 3.363702 7.315514 4.221516 40 H 4.585875 8.498540 2.156133 9.954781 5.815718 41 H 5.639060 9.353117 2.136565 9.739182 5.283301 42 H 1.077135 6.816066 4.893437 8.224489 3.142609 43 H 7.505037 1.076257 9.765653 2.938771 8.437280 44 H 3.126886 8.501777 5.732304 8.719284 1.077002 45 H 9.007692 2.723255 11.278552 2.156183 9.526632 46 H 7.524620 4.024159 8.780419 2.138874 7.309418 47 H 10.823553 5.059514 13.114785 3.397059 10.978038 48 H 9.645329 5.881634 11.057960 3.397750 9.138317 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799707 6.115556 8.060042 7.489736 8.366106 33 H 5.697496 4.984105 6.802448 6.215294 7.030217 34 H 6.919451 6.431215 8.153823 7.742819 8.521816 35 H 6.168261 4.571784 7.093148 5.752122 6.919109 36 H 7.648413 6.265820 8.688124 7.493886 8.624604 37 H 6.513103 5.466369 7.587181 6.705889 7.675099 38 H 6.888435 5.279140 7.749998 6.355858 7.521729 39 H 8.694030 6.916206 9.573256 7.985593 9.262333 40 H 11.120175 10.203264 12.349188 11.527128 12.540355 41 H 11.113083 9.382158 12.035769 10.451002 11.738706 42 H 9.184620 8.609274 10.342386 9.833620 10.642289 43 H 2.912383 4.307190 4.245364 5.305695 5.284011 44 H 9.821011 8.469904 10.594120 9.349957 10.381476 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347434 3.321926 0.000000 34 H 9.890973 2.564457 1.773120 0.000000 35 H 8.154583 3.051489 4.236477 4.682866 0.000000 36 H 9.893355 2.504637 4.716479 4.516011 1.771004 37 H 8.972747 2.479603 4.892107 4.822745 1.768409 38 H 8.692929 4.021730 2.539357 3.480365 3.449259 39 H 10.407868 4.271543 4.487456 4.651991 3.446746 40 H 13.893072 4.515337 6.118426 4.701977 6.465969 41 H 12.875873 5.759316 6.552774 6.205848 5.491409 42 H 11.941664 4.685880 3.632957 2.541507 6.705529 43 H 6.617418 5.156686 4.593961 5.158963 5.900072 44 H 11.403766 6.843409 4.766234 5.174157 7.101237 45 H 4.570839 6.836190 5.865060 6.895723 6.652774 46 H 4.586158 5.541063 4.534945 5.966339 3.686399 47 H 2.666694 8.938639 7.669743 8.971553 8.119369 48 H 2.667234 8.011644 6.727949 8.300442 5.950366 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930615 4.789796 0.000000 39 H 3.049347 4.601050 2.388797 0.000000 40 H 4.991460 6.190289 5.969477 4.938538 0.000000 41 H 4.431849 6.197464 4.713954 2.494737 4.285381 42 H 6.209054 6.989449 4.556526 5.338186 4.226662 43 H 6.830714 5.667186 6.563009 8.233766 9.336177 44 H 7.100966 8.264488 3.740772 4.579040 6.583829 45 H 7.983022 6.760846 7.385014 9.195121 11.159217 46 H 5.409501 4.816123 4.412979 5.909715 9.447313 47 H 9.682684 8.515711 8.761897 10.623760 13.249893 48 H 7.714791 7.085910 6.473740 7.966027 11.864698 41 42 43 44 45 41 H 0.000000 42 H 6.128446 0.000000 43 H 10.391951 7.462615 0.000000 44 H 5.479780 4.155134 9.288934 0.000000 45 H 11.553207 9.164800 2.250791 10.217523 0.000000 46 H 8.368592 8.082402 4.773563 7.752271 4.281213 47 H 13.082175 11.135004 4.694807 11.497482 2.449593 48 H 10.391723 10.284591 6.323474 9.390781 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1210957147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0812731352 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 807 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2399 766. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000642 -0.000003367 -0.000002078 2 9 0.000000381 -0.000003609 -0.000000957 3 9 0.000000217 -0.000000249 -0.000000789 4 8 -0.000000209 0.000001411 0.000000616 5 7 -0.000000538 -0.000001915 0.000002986 6 7 0.000000371 0.000000198 -0.000001378 7 7 -0.000000965 -0.000000297 0.000004080 8 7 -0.000001137 -0.000002336 0.000005030 9 7 -0.000000392 0.000005343 0.000000729 10 6 0.000000017 -0.000000360 -0.000000022 11 6 0.000000492 -0.000000651 -0.000001949 12 6 -0.000000275 -0.000001878 0.000001330 13 6 0.000000068 -0.000000332 -0.000000223 14 6 0.000000748 0.000001026 -0.000003247 15 6 0.000000464 -0.000001093 -0.000001799 16 6 0.000000215 -0.000001949 -0.000000728 17 6 -0.000000053 0.000001337 0.000000036 18 6 0.000000356 -0.000000582 -0.000001293 19 6 0.000000322 -0.000001964 -0.000000912 20 6 -0.000000046 0.000001389 -0.000000153 21 6 -0.000000768 -0.000003083 0.000003653 22 6 0.000000518 -0.000002506 -0.000001691 23 6 0.000000161 -0.000000274 -0.000000588 24 6 0.000000142 0.000000649 -0.000000883 25 6 -0.000001367 -0.000000619 0.000005409 26 6 0.000000221 -0.000000020 -0.000000930 27 6 -0.000000012 0.000002566 -0.000000399 28 6 0.000000088 0.000001182 -0.000000513 29 6 -0.000000162 0.000003777 -0.000000002 30 6 -0.000000110 0.000003078 0.000000001 31 6 -0.000000258 0.000004329 0.000000381 32 1 0.000000699 -0.000001937 -0.000002539 33 1 -0.000000350 -0.000001694 0.000001699 34 1 -0.000000044 -0.000003351 0.000000764 35 1 0.000000573 0.000002293 -0.000002709 36 1 0.000000763 0.000001336 -0.000003385 37 1 0.000001095 0.000000739 -0.000004626 38 1 -0.000000526 0.000001479 0.000001932 39 1 -0.000000190 0.000002622 0.000000362 40 1 0.000000438 -0.000003264 -0.000001255 41 1 -0.000000121 0.000002694 0.000000044 42 1 -0.000000585 -0.000004515 0.000003132 43 1 0.000000537 -0.000003443 -0.000001654 44 1 -0.000001548 0.000000337 0.000006376 45 1 0.000000365 -0.000001488 -0.000001249 46 1 -0.000000028 0.000003082 -0.000000409 47 1 0.000000089 0.000000649 -0.000000523 48 1 -0.000000295 0.000005256 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006376 RMS 0.000001917 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 0.000000016 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 88 DE= 2.86D-11 DEPred=-2.51D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00131 0.00228 0.00309 0.00329 0.00637 Eigenvalues --- 0.00747 0.00989 0.01371 0.01480 0.01598 Eigenvalues --- 0.01809 0.01891 0.01946 0.02117 0.02122 Eigenvalues --- 0.02180 0.02187 0.02200 0.02228 0.02237 Eigenvalues --- 0.02241 0.02246 0.02256 0.02287 0.02301 Eigenvalues --- 0.02316 0.02319 0.02326 0.02336 0.02475 Eigenvalues --- 0.02528 0.02557 0.03194 0.03290 0.04018 Eigenvalues --- 0.04809 0.04921 0.05227 0.05613 0.05672 Eigenvalues --- 0.05756 0.05815 0.06014 0.06489 0.06607 Eigenvalues --- 0.07818 0.08297 0.08700 0.09375 0.12393 Eigenvalues --- 0.14768 0.15409 0.15628 0.15962 0.15992 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16030 Eigenvalues --- 0.16031 0.16056 0.16140 0.16715 0.17410 Eigenvalues --- 0.18585 0.19616 0.21108 0.21957 0.22273 Eigenvalues --- 0.22778 0.23060 0.23286 0.24036 0.24184 Eigenvalues --- 0.24413 0.24725 0.24949 0.25078 0.25107 Eigenvalues --- 0.25273 0.25912 0.26066 0.27315 0.27893 Eigenvalues --- 0.29063 0.29508 0.29804 0.31610 0.32213 Eigenvalues --- 0.32938 0.33440 0.34216 0.34934 0.34973 Eigenvalues --- 0.35062 0.35079 0.35413 0.35492 0.35932 Eigenvalues --- 0.35950 0.35995 0.36001 0.36053 0.36135 Eigenvalues --- 0.36153 0.36276 0.36506 0.36576 0.36622 Eigenvalues --- 0.37671 0.41848 0.42872 0.43009 0.43490 Eigenvalues --- 0.43886 0.45324 0.45990 0.46404 0.46815 Eigenvalues --- 0.47227 0.47395 0.48145 0.48194 0.48508 Eigenvalues --- 0.48879 0.49607 0.50025 0.51832 0.52769 Eigenvalues --- 0.53754 0.53928 0.56563 0.57720 0.62112 Eigenvalues --- 0.65359 0.66830 1.29448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.90866593D-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= 1.31098648D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 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D103 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13205 0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13306 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.931860D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573175 2.602397 2 9 0 -3.555967 -0.942249 1.735049 3 9 0 -6.925342 -0.954856 -1.503798 4 8 0 -0.782270 0.312668 -1.216038 5 7 0 -2.180270 1.986196 0.808030 6 7 0 1.562382 -1.045280 0.237848 7 7 0 -1.971427 2.726865 -0.301249 8 7 0 -3.793162 3.458435 0.801907 9 7 0 8.655564 0.780441 -1.744297 10 6 0 -1.502347 -0.185907 -0.116568 11 6 0 -0.864624 -1.548214 0.272397 12 6 0 -1.373795 0.812792 1.053169 13 6 0 -2.968283 -0.396087 -0.486349 14 6 0 -0.773474 -2.475664 -0.936027 15 6 0 0.490709 -1.367170 0.889017 16 6 0 -3.929218 -0.766693 0.446885 17 6 0 -3.407848 -0.222489 -1.795839 18 6 0 2.654874 -0.936547 1.066535 19 6 0 -5.260995 -0.960852 0.140631 20 6 0 -4.735425 -0.407304 -2.156519 21 6 0 -3.275406 2.425749 1.441449 22 6 0 2.395062 -1.185984 2.386780 23 6 0 -5.638978 -0.773570 -1.176841 24 6 0 3.951075 -0.572954 0.484816 25 6 0 -2.963664 3.596881 -0.256597 26 6 0 5.120259 -0.544726 1.252200 27 6 0 4.025825 -0.245047 -0.872680 28 6 0 6.330433 -0.196303 0.684963 29 6 0 5.231490 0.104075 -1.451112 30 6 0 6.392591 0.130825 -0.673646 31 6 0 7.641055 0.489406 -1.264458 32 1 0 -1.520560 -1.988214 1.024429 33 1 0 -0.330045 1.111107 1.134366 34 1 0 -1.696949 0.379143 1.994458 35 1 0 -0.096417 -2.052524 -1.673582 36 1 0 -1.753606 -2.609453 -1.390723 37 1 0 -0.395710 -3.450318 -0.632494 38 1 0 -1.018345 1.250848 -1.305930 39 1 0 -2.679190 0.058482 -2.541333 40 1 0 -5.972368 -1.243633 0.900851 41 1 0 -5.069646 -0.271766 -3.174080 42 1 0 -3.644163 1.973917 2.347035 43 1 0 3.069486 -1.163975 3.225230 44 1 0 -3.084402 4.355383 -1.011600 45 1 0 5.089840 -0.802593 2.301297 46 1 0 3.122162 -0.267550 -1.463109 47 1 0 7.229061 -0.178265 1.284214 48 1 0 5.281122 0.356965 -2.500302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430262 0.000000 3 F 8.720036 4.673647 0.000000 4 O 4.523471 4.239944 6.279072 0.000000 5 N 4.942822 3.365665 6.042354 2.975223 0.000000 6 N 2.557727 5.333828 8.665042 3.074930 4.849989 7 N 5.855504 4.485496 6.288280 2.842408 1.350076 8 N 7.009361 4.504780 5.882514 4.799316 2.183792 9 N 9.330046 12.813860 15.679085 9.464173 11.197478 10 C 3.789016 2.866687 5.650183 1.405675 2.456114 11 C 2.830616 3.122478 6.343441 2.384346 3.809184 12 C 3.545655 2.882188 6.362573 2.397776 1.444774 13 C 4.969491 2.361838 4.123801 2.411107 2.823412 14 C 3.953874 4.150696 6.362444 2.802369 4.992895 15 C 1.743993 4.155949 7.803421 2.978857 4.287861 16 C 5.207845 1.352592 3.580129 3.719357 3.281409 17 C 6.196310 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246718 9.919046 4.310990 5.655782 19 C 6.517457 2.334446 2.339707 4.849885 4.315250 20 C 7.349440 4.101414 2.349807 4.126779 4.587615 21 C 5.786433 3.392393 5.781435 4.212253 1.339309 22 C 1.710950 5.991569 10.102472 5.032066 5.786954 23 C 7.459580 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619392 11.063312 5.107032 6.651850 25 C 6.974168 4.992112 6.161876 4.057717 2.083613 26 C 4.695260 8.698739 12.363666 6.455012 7.739547 27 C 4.961882 8.047975 10.992278 4.852496 6.805795 28 C 6.066075 9.969956 13.456658 7.379932 8.786951 29 C 6.276551 9.405627 12.202978 6.021967 7.973725 30 C 6.749781 10.292089 13.387874 7.197630 8.895600 31 C 8.172932 11.679897 14.639778 8.425318 10.148597 32 H 2.789929 2.396227 6.055694 3.295273 4.034598 33 H 3.242043 3.870873 7.397706 2.523176 2.072585 34 H 3.183091 2.295499 6.430664 3.338914 2.055196 35 H 4.383785 4.981964 6.918664 2.504770 5.178040 36 H 4.821768 3.974736 5.431144 3.084282 5.112391 37 H 3.909440 4.677915 7.044330 3.827533 5.900461 38 H 5.133295 4.527334 6.308477 0.971594 2.521831 39 H 6.389700 4.478577 4.486996 2.327944 3.896567 40 H 6.934939 2.574046 2.602669 5.817251 4.982009 41 H 8.297135 5.180765 2.588447 4.749430 5.413325 42 H 5.647117 2.980995 5.845747 4.862682 2.124070 43 H 2.443400 6.794588 11.059114 6.061465 6.582277 44 H 7.928051 5.985931 6.572193 4.656732 3.121146 45 H 4.425356 8.665455 12.604226 6.935209 7.928536 46 H 4.888329 7.435108 10.071066 3.955032 6.192998 47 H 6.764524 10.821448 14.447256 8.406765 9.666807 48 H 7.096620 9.885357 12.317128 6.198065 8.322970 6 7 8 9 10 6 N 0.000000 7 N 5.196874 0.000000 8 N 7.020218 2.251859 0.000000 9 N 7.587844 10.899720 12.985592 0.000000 10 C 3.202607 2.956075 4.401439 10.332786 0.000000 11 C 2.478809 4.453132 5.824368 10.006181 1.553662 12 C 3.569077 2.419769 3.593870 10.412247 1.543442 13 C 4.633880 3.283415 4.146972 11.750765 1.526396 14 C 2.979967 5.376275 6.881313 10.008110 2.538849 15 C 1.294650 4.923410 6.453341 8.843723 2.525640 16 C 5.502634 4.074014 4.242200 12.867465 2.558222 17 C 5.432867 3.604968 4.521721 12.105141 2.540123 18 C 1.375530 6.057564 7.807885 6.845226 4.386989 19 C 6.824592 4.961428 4.703395 14.151172 3.846314 20 C 6.767746 4.572169 4.958234 13.449879 3.829258 21 C 6.074610 2.197277 1.320427 12.458092 3.520214 22 C 2.308910 6.449969 7.897884 7.754129 4.738850 23 C 7.344028 5.144962 5.023181 14.389958 4.310597 24 C 2.447435 6.825154 8.736467 5.378926 5.500116 25 C 6.502248 1.320401 1.351911 12.047906 4.057653 26 C 3.733357 7.962947 9.781470 4.820108 6.772089 27 C 2.818190 6.717575 8.812297 4.821393 5.579953 28 C 4.863639 8.856546 10.763734 3.501652 7.873690 29 C 4.199518 7.751337 9.887982 3.502529 6.870928 30 C 5.054202 8.765551 10.816645 2.586377 7.920902 31 C 6.446895 9.916341 11.992762 1.159385 9.239886 32 H 3.318489 4.918605 5.905949 10.903430 2.133194 33 H 3.005832 2.714001 4.196863 9.441251 2.149738 34 H 3.967102 3.295058 3.911308 11.014257 2.193988 35 H 2.723916 5.314275 7.082700 9.199340 2.808058 36 H 4.011815 5.450751 6.766586 10.952955 2.749577 37 H 3.221153 6.383587 7.831415 10.052909 3.485283 38 H 3.783597 2.023950 4.125049 9.695255 1.926941 39 H 5.189708 3.555161 4.896720 11.385655 2.706321 40 H 7.566464 5.763456 5.183452 15.002336 4.704787 41 H 7.498224 5.181110 5.599311 13.839538 4.699082 42 H 6.377487 3.221550 2.147887 13.017169 3.914277 43 H 3.348119 7.279113 8.621781 7.725362 5.746815 44 H 7.233317 2.096517 2.143750 12.294058 4.891554 45 H 4.093858 8.312148 9.965554 5.620250 7.048638 46 H 2.435371 6.021717 8.175265 5.638785 4.817252 47 H 5.827336 9.777650 11.616695 3.482228 8.843061 48 H 4.826259 7.940511 10.142304 3.483925 7.210571 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846004 4.482389 17 C 3.535977 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392099 5.858621 4.258251 2.213720 19 C 4.437391 4.369081 2.443070 4.857128 5.814403 20 C 4.710034 4.805340 2.431540 4.633009 6.124469 21 C 4.792800 2.523592 3.431252 5.994656 5.373550 22 C 3.902227 4.469665 6.135493 4.769060 2.429543 23 C 5.049240 5.067670 2.784220 5.160256 6.495629 24 C 4.918049 5.531505 6.989418 5.287765 3.573274 25 C 5.581918 3.463282 3.999576 6.491099 6.155236 26 C 6.147018 6.637409 8.274610 6.576697 4.716042 27 C 5.189020 5.829563 7.006398 5.292724 4.106066 28 C 7.332579 7.778751 9.374327 7.634696 5.959442 29 C 6.546995 7.099542 8.271470 6.555910 5.487784 30 C 7.508750 7.985218 9.377563 7.629882 6.286343 31 C 8.880338 9.313619 10.674625 8.927699 7.694919 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165102 2.622154 34 H 2.715320 1.085590 2.893385 4.194100 3.009561 35 H 2.152047 4.156550 3.521494 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425610 2.680740 3.752823 3.734844 39 H 3.713651 3.897883 2.124422 3.553964 4.883447 40 H 5.155267 5.039738 3.415726 5.649825 6.464269 41 H 5.584777 5.718848 3.413953 5.321949 6.973250 42 H 4.943215 2.859524 3.755237 6.230419 5.512337 43 H 4.933972 5.326180 7.128824 5.814200 3.485580 44 H 6.436500 4.442904 4.781824 7.211747 7.010092 45 H 6.334668 6.778338 8.536367 6.903468 4.844098 46 H 4.532829 5.264259 6.169611 4.508831 3.696783 47 H 8.270929 8.662834 10.352206 8.616732 6.853835 48 H 7.006266 7.557966 8.525009 6.865047 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742378 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407097 4.184583 6.827431 4.135669 4.806581 22 C 6.628387 7.217782 1.368491 7.981922 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882765 7.712195 1.466539 9.226655 9.080714 25 C 4.524153 4.141758 7.339661 5.119419 4.773086 26 C 9.087951 9.062174 2.503222 10.448884 10.429419 27 C 8.080599 7.490809 2.473506 9.369322 8.856301 28 C 10.278252 10.049337 3.768726 11.629361 11.426800 29 C 9.395702 8.652378 3.749719 10.665831 10.004924 30 C 10.421174 9.870802 4.258878 11.732897 11.239272 31 C 11.763406 11.084558 5.685849 13.059113 12.440946 32 H 2.761758 3.825383 4.306045 3.978370 4.790936 33 H 4.117379 4.453925 3.620391 5.440110 5.704636 34 H 2.948042 4.201844 4.640091 4.234937 5.203984 35 H 4.565097 3.785439 4.040204 5.581754 4.945743 36 H 3.392028 2.932274 5.317088 4.167098 3.785122 37 H 4.566463 4.565657 4.302534 5.519616 5.515044 38 H 3.951710 2.849641 4.889359 4.998423 4.158083 39 H 3.342594 1.079652 6.516060 3.859752 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347054 4.695046 7.056086 4.011887 5.209901 43 H 7.540484 8.249447 2.209884 8.885546 9.510647 44 H 5.392268 4.655810 8.078518 5.858972 5.169131 45 H 9.207798 9.451653 2.733430 10.575127 10.796491 46 H 7.322512 6.538636 2.658010 8.563292 7.889361 47 H 11.205113 11.073956 4.641720 12.566691 12.451507 48 H 9.735444 8.736717 4.614399 10.947483 10.051543 21 22 23 24 25 21 C 0.000000 22 C 6.789144 0.000000 23 C 4.762096 8.798595 0.000000 24 C 7.882220 2.532677 9.735012 0.000000 25 C 2.086167 7.653704 5.206246 8.108688 0.000000 26 C 8.907678 3.020792 11.032397 1.398810 9.207562 27 C 8.111493 3.764150 9.684021 1.398536 7.999558 28 C 9.985969 4.400318 12.127092 2.417286 10.082411 29 C 9.280321 4.943581 10.909288 2.417777 8.988165 30 C 10.159255 5.203886 12.076000 2.792550 9.986340 31 C 11.412296 6.607490 13.340243 4.219541 11.096498 32 H 4.768276 4.222755 4.825176 5.677405 5.909050 33 H 3.240021 3.777747 6.089208 4.646069 3.879408 34 H 2.643093 4.398646 5.188977 5.923317 4.126216 35 H 6.313819 4.841993 5.709856 4.819751 6.491897 36 H 5.974138 5.788544 4.302595 6.341006 6.424100 37 H 6.864550 4.693786 5.912119 5.331242 7.509907 38 H 3.744704 5.587988 5.046303 5.588216 3.223234 39 H 4.671400 7.182133 3.363702 7.315511 4.221518 40 H 4.585871 8.498540 2.156133 9.954778 5.815717 41 H 5.639059 9.353118 2.136565 9.739180 5.283304 42 H 1.077135 6.816069 4.893432 8.224479 3.142609 43 H 7.505041 1.076257 9.765653 2.938771 8.437284 44 H 3.126886 8.501779 5.732306 8.719271 1.077002 45 H 9.007712 2.723257 11.278555 2.156182 9.526653 46 H 7.524572 4.024158 8.780408 2.138874 7.309362 47 H 10.823559 5.059516 13.114786 3.397059 10.978045 48 H 9.645281 5.881633 11.057949 3.397750 9.138258 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799707 6.115557 8.060042 7.489737 8.366106 33 H 5.697498 4.984073 6.802445 6.215262 7.030199 34 H 6.919451 6.431192 8.153820 7.742796 8.521801 35 H 6.168255 4.571794 7.093144 5.752131 6.919112 36 H 7.648409 6.265828 8.688121 7.493894 8.624607 37 H 6.513099 5.466390 7.587180 6.705910 7.675109 38 H 6.888438 5.279116 7.749996 6.355833 7.521716 39 H 8.694031 6.916196 9.573255 7.985583 9.262327 40 H 11.120175 10.203257 12.349187 11.527120 12.540350 41 H 11.113084 9.382151 12.035768 10.450994 11.738702 42 H 9.184625 8.609244 10.342384 9.833588 10.642271 43 H 2.912385 4.307188 4.245365 5.305694 5.284010 44 H 9.821014 8.469863 10.594116 9.349912 10.381449 45 H 1.080751 3.393687 2.125840 3.862989 3.379158 46 H 3.382621 1.079686 3.861644 2.141849 3.387870 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347414 3.321927 0.000000 34 H 9.890957 2.564459 1.773120 0.000000 35 H 8.154586 3.051489 4.236474 4.682865 0.000000 36 H 9.893358 2.504638 4.716478 4.516012 1.771004 37 H 8.972759 2.479602 4.892106 4.822745 1.768409 38 H 8.692913 4.021731 2.539357 3.480364 3.449258 39 H 10.407861 4.271540 4.487457 4.651992 3.446746 40 H 13.893066 4.515337 6.118426 4.701977 6.465973 41 H 12.875868 5.759313 6.552775 6.205849 5.491411 42 H 11.941642 4.685879 3.632959 2.541507 6.705527 43 H 6.617418 5.156686 4.593965 5.158964 5.900070 44 H 11.403734 6.843409 4.766234 5.174157 7.101236 45 H 4.570839 6.836188 5.865077 6.895734 6.652763 46 H 4.586158 5.541065 4.534898 5.966306 3.686419 47 H 2.666694 8.938639 7.669747 8.971555 8.119362 48 H 2.667234 8.011646 6.727907 8.300412 5.950380 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930613 4.789796 0.000000 39 H 3.049342 4.601047 2.388799 0.000000 40 H 4.991466 6.190292 5.969477 4.938538 0.000000 41 H 4.431846 6.197462 4.713955 2.494737 4.285381 42 H 6.209052 6.989447 4.556523 5.338184 4.226655 43 H 6.830713 5.667184 6.563013 8.233768 9.336177 44 H 7.100964 8.264487 3.740770 4.579043 6.583828 45 H 7.983013 6.760831 7.385028 9.195126 11.159221 46 H 5.409516 4.816156 4.412939 5.909700 9.447302 47 H 9.682679 8.515705 8.761902 10.623761 13.249894 48 H 7.714804 7.085939 6.473704 7.966012 11.864686 41 42 43 44 45 41 H 0.000000 42 H 6.128442 0.000000 43 H 10.391952 7.462619 0.000000 44 H 5.479783 4.155134 9.288938 0.000000 45 H 11.553211 9.164819 2.250795 10.217545 0.000000 46 H 8.368581 8.082359 4.773560 7.752212 4.281212 47 H 13.082176 11.135011 4.694809 11.497488 2.449593 48 H 10.391712 10.284548 6.323473 9.390717 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897522 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1215479893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0817254051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3423 1349. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000638 -0.000003371 -0.000002069 2 9 0.000000411 -0.000003627 -0.000000953 3 9 0.000000203 -0.000000252 -0.000000795 4 8 -0.000000182 0.000001397 0.000000599 5 7 -0.000000764 -0.000001844 0.000003023 6 7 0.000000325 0.000000204 -0.000001387 7 7 -0.000000920 -0.000000121 0.000003937 8 7 -0.000001121 -0.000002449 0.000005185 9 7 -0.000000449 0.000005308 0.000000763 10 6 0.000000065 -0.000000367 -0.000000060 11 6 0.000000503 -0.000000668 -0.000001957 12 6 -0.000000197 -0.000002026 0.000001352 13 6 0.000000120 -0.000000310 -0.000000248 14 6 0.000000751 0.000001034 -0.000003246 15 6 0.000000517 -0.000001053 -0.000001806 16 6 0.000000246 -0.000001966 -0.000000646 17 6 -0.000000115 0.000001353 -0.000000053 18 6 0.000000341 -0.000000596 -0.000001351 19 6 0.000000231 -0.000001984 -0.000000924 20 6 -0.000000012 0.000001394 -0.000000141 21 6 -0.000000834 -0.000003061 0.000003787 22 6 0.000000478 -0.000002502 -0.000001630 23 6 0.000000194 -0.000000260 -0.000000633 24 6 0.000000198 0.000000663 -0.000000873 25 6 -0.000001251 -0.000000704 0.000005301 26 6 0.000000169 -0.000000006 -0.000000896 27 6 -0.000000011 0.000002539 -0.000000401 28 6 0.000000035 0.000001162 -0.000000325 29 6 -0.000000269 0.000003742 -0.000000101 30 6 -0.000000203 0.000003065 -0.000000036 31 6 -0.000000016 0.000004415 0.000000257 32 1 0.000000679 -0.000001931 -0.000002522 33 1 -0.000000334 -0.000001678 0.000001700 34 1 -0.000000075 -0.000003350 0.000000797 35 1 0.000000559 0.000002285 -0.000002706 36 1 0.000000762 0.000001334 -0.000003385 37 1 0.000001091 0.000000747 -0.000004628 38 1 -0.000000544 0.000001478 0.000001948 39 1 -0.000000203 0.000002625 0.000000386 40 1 0.000000445 -0.000003275 -0.000001237 41 1 -0.000000114 0.000002696 0.000000069 42 1 -0.000000551 -0.000004476 0.000003061 43 1 0.000000539 -0.000003444 -0.000001636 44 1 -0.000001556 0.000000360 0.000006360 45 1 0.000000377 -0.000001443 -0.000001274 46 1 -0.000000008 0.000003055 -0.000000418 47 1 0.000000131 0.000000682 -0.000000499 48 1 -0.000000276 0.000005222 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006360 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000050 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 89 DE= -7.32D-11 DEPred=-1.93D-12 R= 3.79D+01 Trust test= 3.79D+01 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00129 0.00218 0.00293 0.00363 0.00639 Eigenvalues --- 0.00748 0.00987 0.01374 0.01491 0.01597 Eigenvalues --- 0.01808 0.01892 0.01944 0.02117 0.02122 Eigenvalues --- 0.02180 0.02187 0.02202 0.02229 0.02237 Eigenvalues --- 0.02241 0.02246 0.02256 0.02288 0.02303 Eigenvalues --- 0.02316 0.02319 0.02326 0.02336 0.02477 Eigenvalues --- 0.02527 0.02556 0.03198 0.03286 0.04020 Eigenvalues --- 0.04776 0.04921 0.05228 0.05613 0.05672 Eigenvalues --- 0.05756 0.05797 0.06022 0.06489 0.06608 Eigenvalues --- 0.07825 0.08293 0.08711 0.09354 0.12403 Eigenvalues --- 0.14775 0.15384 0.15629 0.15959 0.15993 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16027 Eigenvalues --- 0.16031 0.16058 0.16140 0.16695 0.17426 Eigenvalues --- 0.18593 0.19618 0.21108 0.21956 0.22244 Eigenvalues --- 0.22817 0.23080 0.23257 0.24064 0.24129 Eigenvalues --- 0.24413 0.24735 0.24933 0.25048 0.25104 Eigenvalues --- 0.25276 0.25913 0.26124 0.27335 0.27943 Eigenvalues --- 0.29073 0.29509 0.29814 0.31611 0.32257 Eigenvalues --- 0.32945 0.33431 0.34244 0.34935 0.34975 Eigenvalues --- 0.35064 0.35085 0.35407 0.35498 0.35933 Eigenvalues --- 0.35947 0.35991 0.36007 0.36057 0.36140 Eigenvalues --- 0.36151 0.36278 0.36501 0.36578 0.36624 Eigenvalues --- 0.37656 0.41832 0.42862 0.43010 0.43500 Eigenvalues --- 0.43846 0.45371 0.46020 0.46382 0.46735 Eigenvalues --- 0.47235 0.47415 0.48107 0.48195 0.48508 Eigenvalues --- 0.48914 0.49540 0.50030 0.51836 0.52794 Eigenvalues --- 0.53750 0.53954 0.56456 0.57696 0.62158 Eigenvalues --- 0.65322 0.66842 1.29472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-5.58684002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13038 0.86962 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 0.00000 -0.00000 3.23323 R3 2.55603 0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 0.00000 2.73023 R9 2.53093 0.00000 -0.00000 0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 0.00000 2.59938 R12 2.49520 -0.00000 -0.00000 0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 -0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 -0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 0.00000 -0.00000 0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 0.00000 -0.00000 2.88447 R19 2.88377 0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 0.00000 -0.00000 2.83454 R21 2.06093 0.00000 -0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 -0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 -0.00000 0.00000 -0.00000 2.05402 R27 2.05738 0.00000 -0.00000 0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 0.00000 2.60831 R30 2.62305 -0.00000 -0.00000 0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 -0.00000 0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 -0.00000 0.00000 -0.00000 2.03549 R39 2.03383 0.00000 -0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 -0.00000 0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 -0.00000 0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 -0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R49 2.64111 0.00000 -0.00000 0.00000 -0.00000 2.64111 R50 2.04162 0.00000 -0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 -0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 -0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 -0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 -0.00000 0.00000 1.91243 A5 2.26886 -0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 -0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 -0.00000 0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 -0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 -0.00000 0.00000 1.92137 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 -0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 -0.00000 0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 -0.00000 0.00000 1.92294 A19 1.91428 -0.00000 -0.00000 0.00000 -0.00000 1.91428 A20 1.88460 0.00000 -0.00000 0.00000 -0.00000 1.88460 A21 1.92884 0.00000 0.00000 -0.00000 0.00000 1.92884 A22 1.90213 -0.00000 -0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 -0.00000 0.00000 -0.00000 1.88114 A24 1.88989 -0.00000 0.00000 -0.00000 0.00000 1.88989 A25 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 0.00000 -0.00000 0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 -0.00000 0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 -0.00000 0.00000 2.11056 A29 2.03369 0.00000 0.00000 -0.00000 0.00000 2.03369 A30 1.91553 0.00000 0.00000 -0.00000 0.00000 1.91553 A31 1.93011 -0.00000 -0.00000 0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 -0.00000 -0.00000 0.00000 -0.00000 1.90204 A34 1.89824 -0.00000 -0.00000 0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 -0.00000 0.00000 -0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 -0.00000 -0.00000 0.00000 -0.00000 2.11773 A38 2.17876 -0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 0.00000 2.07522 A40 2.04802 0.00000 -0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 -0.00000 -0.00000 0.00000 -0.00000 2.15992 A42 2.12916 -0.00000 -0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 0.00000 2.05878 A44 2.09523 0.00000 -0.00000 0.00000 -0.00000 2.09523 A45 1.99985 -0.00000 -0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 -0.00000 0.00000 2.07443 A47 2.20889 0.00000 -0.00000 0.00000 -0.00000 2.20889 A48 2.04419 -0.00000 -0.00000 0.00000 -0.00000 2.04419 A49 2.11383 -0.00000 -0.00000 0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 -0.00000 0.00000 2.12517 A51 2.06729 0.00000 0.00000 -0.00000 0.00000 2.06729 A52 2.12268 -0.00000 0.00000 -0.00000 0.00000 2.12268 A53 2.09321 -0.00000 -0.00000 0.00000 -0.00000 2.09321 A54 1.92648 -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 0.000015 0.000004 NO Predicted change in Energy=-1.585528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573167 2.602395 2 9 0 -3.555967 -0.942260 1.735046 3 9 0 -6.925340 -0.954857 -1.503804 4 8 0 -0.782270 0.312676 -1.216034 5 7 0 -2.180277 1.986195 0.808038 6 7 0 1.562384 -1.045278 0.237845 7 7 0 -1.971434 2.726868 -0.301238 8 7 0 -3.793171 3.458432 0.801919 9 7 0 8.655571 0.780422 -1.744301 10 6 0 -1.502348 -0.185904 -0.116567 11 6 0 -0.864622 -1.548211 0.272395 12 6 0 -1.373799 0.812792 1.053174 13 6 0 -2.968284 -0.396085 -0.486350 14 6 0 -0.773472 -2.475657 -0.936032 15 6 0 0.490710 -1.367167 0.889014 16 6 0 -3.929218 -0.766698 0.446881 17 6 0 -3.407847 -0.222482 -1.795839 18 6 0 2.654875 -0.936544 1.066533 19 6 0 -5.260994 -0.960858 0.140625 20 6 0 -4.735424 -0.407298 -2.156521 21 6 0 -3.275414 2.425744 1.441458 22 6 0 2.395062 -1.185977 2.386779 23 6 0 -5.638977 -0.773571 -1.176846 24 6 0 3.951077 -0.572953 0.484814 25 6 0 -2.963672 3.596883 -0.256583 26 6 0 5.120257 -0.544703 1.252204 27 6 0 4.025833 -0.245074 -0.872688 28 6 0 6.330432 -0.196285 0.684966 29 6 0 5.231500 0.104044 -1.451121 30 6 0 6.392596 0.130815 -0.673649 31 6 0 7.641062 0.489391 -1.264462 32 1 0 -1.520557 -1.988214 1.024426 33 1 0 -0.330050 1.111108 1.134374 34 1 0 -1.696954 0.379139 1.994461 35 1 0 -0.096417 -2.052514 -1.673587 36 1 0 -1.753604 -2.609447 -1.390728 37 1 0 -0.395705 -3.450311 -0.632502 38 1 0 -1.018347 1.250856 -1.305923 39 1 0 -2.679190 0.058495 -2.541332 40 1 0 -5.972367 -1.243644 0.900844 41 1 0 -5.069645 -0.271755 -3.174081 42 1 0 -3.644171 1.973909 2.347042 43 1 0 3.069485 -1.163967 3.225229 44 1 0 -3.084411 4.355387 -1.011584 45 1 0 5.089833 -0.802547 2.301306 46 1 0 3.122173 -0.267593 -1.463122 47 1 0 7.229056 -0.178229 1.284223 48 1 0 5.281135 0.356912 -2.500316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430260 0.000000 3 F 8.720036 4.673647 0.000000 4 O 4.523466 4.239945 6.279073 0.000000 5 N 4.942816 3.365667 6.042353 2.975224 0.000000 6 N 2.557727 5.333830 8.665043 3.074932 4.849995 7 N 5.855497 4.485498 6.288279 2.842408 1.350076 8 N 7.009355 4.504783 5.882513 4.799316 2.183792 9 N 9.330047 12.813866 15.679089 9.464180 11.197496 10 C 3.789013 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122477 6.343441 2.384345 3.809184 12 C 3.545649 2.882189 6.362572 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411107 2.823412 14 C 3.953877 4.150692 6.362443 2.802370 4.992895 15 C 1.743993 4.155949 7.803421 2.978856 4.287862 16 C 5.207843 1.352592 3.580129 3.719357 3.281409 17 C 6.196309 3.606545 3.604776 2.741573 3.628410 18 C 2.534032 6.246719 9.919047 4.310990 5.655786 19 C 6.517456 2.334446 2.339708 4.849885 4.315250 20 C 7.349439 4.101414 2.349807 4.126779 4.587614 21 C 5.786427 3.392396 5.781435 4.212254 1.339309 22 C 1.710950 5.991569 10.102472 5.032063 5.786952 23 C 7.459579 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619395 11.063313 5.107034 6.651858 25 C 6.974161 4.992115 6.161875 4.057718 2.083613 26 C 4.695260 8.698739 12.363665 6.455008 7.739542 27 C 4.961882 8.047983 10.992283 4.852507 6.805821 28 C 6.066075 9.969957 13.456658 7.379931 8.786952 29 C 6.276552 9.405635 12.202983 6.021978 7.973752 30 C 6.749781 10.292094 13.387877 7.197635 8.895615 31 C 8.172932 11.679903 14.639781 8.425325 10.148614 32 H 2.789929 2.396225 6.055695 3.295273 4.034598 33 H 3.242036 3.870874 7.397705 2.523176 2.072585 34 H 3.183087 2.295500 6.430663 3.338914 2.055196 35 H 4.383787 4.981961 6.918661 2.504770 5.178041 36 H 4.821770 3.974731 5.431142 3.084284 5.112391 37 H 3.909444 4.677912 7.044330 3.827534 5.900462 38 H 5.133290 4.527335 6.308477 0.971594 2.521832 39 H 6.389699 4.478577 4.486996 2.327945 3.896565 40 H 6.934939 2.574046 2.602669 5.817251 4.982010 41 H 8.297135 5.180765 2.588447 4.749430 5.413323 42 H 5.647112 2.980999 5.845747 4.862683 2.124070 43 H 2.443400 6.794588 11.059114 6.061461 6.582274 44 H 7.928044 5.985933 6.572192 4.656733 3.121146 45 H 4.425356 8.665451 12.604223 6.935201 7.928520 46 H 4.888331 7.435120 10.071073 3.955053 6.193037 47 H 6.764523 10.821447 14.447255 8.406761 9.666800 48 H 7.096621 9.885369 12.317135 6.198082 8.323006 6 7 8 9 10 6 N 0.000000 7 N 5.196880 0.000000 8 N 7.020224 2.251859 0.000000 9 N 7.587845 10.899739 12.985614 0.000000 10 C 3.202610 2.956076 4.401440 10.332793 0.000000 11 C 2.478809 4.453132 5.824368 10.006182 1.553662 12 C 3.569083 2.419770 3.593870 10.412261 1.543442 13 C 4.633881 3.283415 4.146972 11.750771 1.526396 14 C 2.979965 5.376276 6.881313 10.008107 2.538849 15 C 1.294650 4.923411 6.453342 8.843723 2.525640 16 C 5.502635 4.074015 4.242202 12.867470 2.558221 17 C 5.432869 3.604966 4.521719 12.105145 2.540123 18 C 1.375531 6.057566 7.807889 6.845226 4.386990 19 C 6.824593 4.961429 4.703396 14.151177 3.846314 20 C 6.767747 4.572167 4.958233 13.449883 3.829258 21 C 6.074616 2.197277 1.320427 12.458112 3.520214 22 C 2.308910 6.449966 7.897881 7.754129 4.738848 23 C 7.344029 5.144962 5.023181 14.389962 4.310597 24 C 2.447435 6.825161 8.736475 5.378926 5.500119 25 C 6.502253 1.320401 1.351911 12.047928 4.057653 26 C 3.733358 7.962941 9.781464 4.820109 6.772087 27 C 2.818189 6.717603 8.812326 4.821393 5.579964 28 C 4.863640 8.856545 10.763734 3.501652 7.873690 29 C 4.199518 7.751366 9.888012 3.502529 6.870939 30 C 5.054202 8.765567 10.816662 2.586377 7.920908 31 C 6.446895 9.916359 11.992782 1.159385 9.239893 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005839 2.714001 4.196863 9.441267 2.149738 34 H 3.967108 3.295058 3.911308 11.014270 2.193988 35 H 2.723916 5.314275 7.082700 9.199338 2.808057 36 H 4.011814 5.450751 6.766586 10.952952 2.749578 37 H 3.221149 6.383588 7.831415 10.052900 3.485283 38 H 3.783599 2.023951 4.125050 9.695266 1.926941 39 H 5.189710 3.555159 4.896718 11.385660 2.706321 40 H 7.566465 5.763457 5.183454 15.002341 4.704786 41 H 7.498225 5.181108 5.599309 13.839541 4.699082 42 H 6.377493 3.221550 2.147887 13.017187 3.914277 43 H 3.348119 7.279109 8.621778 7.725363 5.746813 44 H 7.233322 2.096517 2.143750 12.294081 4.891554 45 H 4.093860 8.312129 9.965534 5.620250 7.048632 46 H 2.435370 6.021760 8.175308 5.638785 4.817269 47 H 5.827337 9.777642 11.616687 3.482228 8.843058 48 H 4.826259 7.940553 10.142348 3.483925 7.210586 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056801 0.000000 15 C 1.499975 2.873250 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846002 4.482389 17 C 3.535978 3.650482 1.392163 3.571555 4.870061 18 C 3.659461 4.392103 5.858622 4.258251 2.213720 19 C 4.437390 4.369081 2.443070 4.857125 5.814403 20 C 4.710035 4.805340 2.431540 4.633009 6.124469 21 C 4.792801 2.523592 3.431252 5.994656 5.373551 22 C 3.902226 4.469663 6.135492 4.769062 2.429543 23 C 5.049240 5.067670 2.784220 5.160255 6.495629 24 C 4.918049 5.531512 6.989420 5.287763 3.573274 25 C 5.581919 3.463282 3.999576 6.491099 6.155237 26 C 6.147018 6.637407 8.274609 6.576701 4.716042 27 C 5.189020 5.829584 7.006406 5.292716 4.106066 28 C 7.332580 7.778752 9.374327 7.634699 5.959442 29 C 6.546996 7.099562 8.271478 6.555902 5.487784 30 C 7.508751 7.985230 9.377567 7.629879 6.286343 31 C 8.880339 9.313632 10.674630 8.927696 7.694920 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165103 2.622155 34 H 2.715321 1.085590 2.893385 4.194099 3.009563 35 H 2.152047 4.156550 3.521492 1.086941 2.716863 36 H 2.163905 4.222396 2.681849 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425610 2.680740 3.752823 3.734843 39 H 3.713653 3.897882 2.124422 3.553966 4.883447 40 H 5.155266 5.039738 3.415726 5.649822 6.464269 41 H 5.584779 5.718847 3.413953 5.321950 6.973251 42 H 4.943215 2.859524 3.755237 6.230420 5.512338 43 H 4.933971 5.326178 7.128823 5.814201 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334669 6.778326 8.536363 6.903477 4.844099 46 H 4.532829 5.264290 6.169624 4.508816 3.696783 47 H 8.270930 8.662830 10.352204 8.616737 6.853836 48 H 7.006266 7.557994 8.525021 6.865034 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742378 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407099 4.184582 6.827435 4.135670 4.806580 22 C 6.628387 7.217781 1.368491 7.981922 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882768 7.712197 1.466539 9.226657 9.080716 25 C 4.524155 4.141756 7.339664 5.119421 4.773084 26 C 9.087950 9.062172 2.503222 10.448884 10.429417 27 C 8.080606 7.490816 2.473507 9.369328 8.856307 28 C 10.278253 10.049337 3.768726 11.629361 11.426800 29 C 9.395709 8.652385 3.749720 10.665838 10.004930 30 C 10.421178 9.870806 4.258878 11.732900 11.239275 31 C 11.763411 11.084562 5.685850 13.059117 12.440950 32 H 2.761758 3.825385 4.306044 3.978370 4.790938 33 H 4.117379 4.453925 3.620395 5.440110 5.704636 34 H 2.948042 4.201843 4.640095 4.234936 5.203983 35 H 4.565094 3.785437 4.040205 5.581751 4.945741 36 H 3.392024 2.932275 5.317088 4.167094 3.785123 37 H 4.566461 4.565658 4.302533 5.519614 5.515045 38 H 3.951710 2.849641 4.889359 4.998423 4.158083 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634296 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347056 4.695045 7.056091 4.011889 5.209901 43 H 7.540483 8.249446 2.209884 8.885546 9.510646 44 H 5.392270 4.655808 8.078521 5.858973 5.169129 45 H 9.207794 9.451648 2.733430 10.575123 10.796487 46 H 7.322523 6.538647 2.658011 8.563301 7.889370 47 H 11.205112 11.073954 4.641720 12.566690 12.451505 48 H 9.735455 8.736727 4.614400 10.947492 10.051551 21 22 23 24 25 21 C 0.000000 22 C 6.789142 0.000000 23 C 4.762095 8.798595 0.000000 24 C 7.882228 2.532677 9.735013 0.000000 25 C 2.086167 7.653701 5.206246 8.108696 0.000000 26 C 8.907674 3.020791 11.032397 1.398810 9.207556 27 C 8.111519 3.764151 9.684026 1.398536 7.999587 28 C 9.985970 4.400318 12.127092 2.417286 10.082411 29 C 9.280349 4.943582 10.909294 2.417778 8.988197 30 C 10.159271 5.203887 12.076003 2.792551 9.986356 31 C 11.412313 6.607490 13.340246 4.219541 11.096518 32 H 4.768276 4.222755 4.825177 5.677405 5.909050 33 H 3.240021 3.777744 6.089208 4.646078 3.879408 34 H 2.643093 4.398646 5.188976 5.923324 4.126216 35 H 6.313820 4.841995 5.709853 4.819751 6.491898 36 H 5.974138 5.788544 4.302593 6.341005 6.424101 37 H 6.864550 4.693788 5.912118 5.331238 7.509907 38 H 3.744705 5.587984 5.046303 5.588220 3.223235 39 H 4.671398 7.182131 3.363702 7.315513 4.221515 40 H 4.585873 8.498541 2.156133 9.954780 5.815719 41 H 5.639057 9.353117 2.136565 9.739181 5.283301 42 H 1.077135 6.816068 4.893432 8.224487 3.142609 43 H 7.505039 1.076257 9.765653 2.938771 8.437280 44 H 3.126886 8.501776 5.732305 8.719279 1.077002 45 H 9.007695 2.723255 11.278552 2.156183 9.526633 46 H 7.524611 4.024159 8.780417 2.138874 7.309406 47 H 10.823553 5.059515 13.114784 3.397059 10.978036 48 H 9.645319 5.881634 11.057957 3.397750 9.138304 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060042 7.489736 8.366106 33 H 5.697494 4.984099 6.802446 6.215287 7.030212 34 H 6.919450 6.431211 8.153822 7.742815 8.521812 35 H 6.168260 4.571785 7.093148 5.752123 6.919110 36 H 7.648413 6.265821 8.688124 7.493887 8.624605 37 H 6.513103 5.466373 7.587182 6.705894 7.675102 38 H 6.888433 5.279134 7.749995 6.355852 7.521724 39 H 8.694029 6.916203 9.573255 7.985590 9.262330 40 H 11.120175 10.203262 12.349188 11.527126 12.540354 41 H 11.113083 9.382155 12.035767 10.451000 11.738704 42 H 9.184621 8.609268 10.342386 9.833614 10.642286 43 H 2.912383 4.307190 4.245364 5.305695 5.284011 44 H 9.821008 8.469893 10.594115 9.349945 10.381467 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347429 3.321926 0.000000 34 H 9.890969 2.564458 1.773120 0.000000 35 H 8.154584 3.051489 4.236477 4.682866 0.000000 36 H 9.893356 2.504637 4.716479 4.516011 1.771004 37 H 8.972751 2.479603 4.892106 4.822745 1.768409 38 H 8.692923 4.021730 2.539357 3.480364 3.449259 39 H 10.407866 4.271543 4.487456 4.651991 3.446746 40 H 13.893071 4.515337 6.118426 4.701977 6.465970 41 H 12.875871 5.759316 6.552775 6.205847 5.491410 42 H 11.941659 4.685879 3.632958 2.541507 6.705528 43 H 6.617418 5.156686 4.593961 5.158964 5.900072 44 H 11.403755 6.843409 4.766234 5.174157 7.101236 45 H 4.570839 6.836190 5.865061 6.895724 6.652772 46 H 4.586158 5.541063 4.534936 5.966333 3.686402 47 H 2.666694 8.938640 7.669742 8.971552 8.119368 48 H 2.667234 8.011644 6.727941 8.300436 5.950368 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930615 4.789796 0.000000 39 H 3.049347 4.601049 2.388798 0.000000 40 H 4.991461 6.190290 5.969478 4.938538 0.000000 41 H 4.431849 6.197464 4.713955 2.494737 4.285381 42 H 6.209051 6.989447 4.556524 5.338183 4.226658 43 H 6.830714 5.667186 6.563009 8.233766 9.336178 44 H 7.100965 8.264488 3.740771 4.579040 6.583830 45 H 7.983021 6.760844 7.385015 9.195121 11.159218 46 H 5.409503 4.816129 4.412971 5.909711 9.447311 47 H 9.682684 8.515712 8.761895 10.623759 13.249893 48 H 7.714793 7.085915 6.473731 7.966023 11.864695 41 42 43 44 45 41 H 0.000000 42 H 6.128441 0.000000 43 H 10.391951 7.462617 0.000000 44 H 5.479780 4.155134 9.288934 0.000000 45 H 11.553207 9.164804 2.250792 10.217524 0.000000 46 H 8.368589 8.082394 4.773562 7.752258 4.281213 47 H 13.082174 11.135006 4.694807 11.497478 2.449593 48 H 10.391719 10.284583 6.323474 9.390766 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212608209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814382387 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2389. 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 3.55D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3101 640. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000649 -0.000003368 -0.000002079 2 9 0.000000383 -0.000003611 -0.000000974 3 9 0.000000194 -0.000000252 -0.000000793 4 8 -0.000000218 0.000001428 0.000000621 5 7 -0.000000706 -0.000001801 0.000002994 6 7 0.000000331 0.000000200 -0.000001414 7 7 -0.000000964 -0.000000249 0.000004019 8 7 -0.000001158 -0.000002401 0.000005210 9 7 -0.000000408 0.000005333 0.000000740 10 6 0.000000034 -0.000000346 -0.000000049 11 6 0.000000499 -0.000000675 -0.000001968 12 6 -0.000000246 -0.000001938 0.000001356 13 6 0.000000075 -0.000000328 -0.000000248 14 6 0.000000747 0.000001030 -0.000003257 15 6 0.000000479 -0.000001068 -0.000001775 16 6 0.000000272 -0.000001951 -0.000000682 17 6 -0.000000061 0.000001342 0.000000020 18 6 0.000000341 -0.000000591 -0.000001311 19 6 0.000000293 -0.000001975 -0.000000879 20 6 -0.000000002 0.000001398 -0.000000164 21 6 -0.000000779 -0.000003144 0.000003743 22 6 0.000000494 -0.000002510 -0.000001635 23 6 0.000000153 -0.000000267 -0.000000638 24 6 0.000000212 0.000000658 -0.000000861 25 6 -0.000001217 -0.000000681 0.000005267 26 6 0.000000195 -0.000000019 -0.000000901 27 6 -0.000000002 0.000002562 -0.000000426 28 6 0.000000053 0.000001168 -0.000000435 29 6 -0.000000186 0.000003776 -0.000000047 30 6 -0.000000134 0.000003087 -0.000000047 31 6 -0.000000209 0.000004346 0.000000354 32 1 0.000000691 -0.000001937 -0.000002530 33 1 -0.000000345 -0.000001687 0.000001702 34 1 -0.000000050 -0.000003348 0.000000769 35 1 0.000000561 0.000002287 -0.000002702 36 1 0.000000770 0.000001337 -0.000003381 37 1 0.000001093 0.000000744 -0.000004626 38 1 -0.000000528 0.000001458 0.000001937 39 1 -0.000000205 0.000002617 0.000000379 40 1 0.000000431 -0.000003269 -0.000001243 41 1 -0.000000120 0.000002692 0.000000055 42 1 -0.000000558 -0.000004479 0.000003067 43 1 0.000000539 -0.000003448 -0.000001650 44 1 -0.000001564 0.000000376 0.000006347 45 1 0.000000371 -0.000001477 -0.000001279 46 1 -0.000000022 0.000003080 -0.000000411 47 1 0.000000113 0.000000654 -0.000000513 48 1 -0.000000291 0.000005247 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006347 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000010 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 90 DE= 2.68D-11 DEPred=-1.59D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00134 0.00227 0.00296 0.00339 0.00640 Eigenvalues --- 0.00747 0.00987 0.01362 0.01488 0.01597 Eigenvalues --- 0.01809 0.01891 0.01944 0.02117 0.02123 Eigenvalues --- 0.02180 0.02186 0.02200 0.02229 0.02237 Eigenvalues --- 0.02241 0.02246 0.02256 0.02287 0.02302 Eigenvalues --- 0.02316 0.02319 0.02327 0.02336 0.02475 Eigenvalues --- 0.02528 0.02556 0.03192 0.03288 0.04007 Eigenvalues --- 0.04785 0.04921 0.05225 0.05614 0.05671 Eigenvalues --- 0.05756 0.05806 0.06015 0.06519 0.06610 Eigenvalues --- 0.07816 0.08287 0.08705 0.09379 0.12354 Eigenvalues --- 0.14666 0.15390 0.15630 0.15940 0.15992 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16025 Eigenvalues --- 0.16031 0.16058 0.16140 0.16705 0.17424 Eigenvalues --- 0.18563 0.19556 0.21095 0.21959 0.22249 Eigenvalues --- 0.22752 0.23048 0.23289 0.24032 0.24133 Eigenvalues --- 0.24407 0.24709 0.24936 0.25029 0.25094 Eigenvalues --- 0.25269 0.25913 0.26045 0.27331 0.27871 Eigenvalues --- 0.29066 0.29454 0.29809 0.31640 0.32194 Eigenvalues --- 0.32947 0.33450 0.34269 0.34935 0.34976 Eigenvalues --- 0.35064 0.35072 0.35409 0.35489 0.35934 Eigenvalues --- 0.35952 0.35993 0.36008 0.36054 0.36130 Eigenvalues --- 0.36157 0.36282 0.36500 0.36579 0.36620 Eigenvalues --- 0.37751 0.41805 0.42825 0.43007 0.43488 Eigenvalues --- 0.43917 0.45248 0.45956 0.46343 0.46784 Eigenvalues --- 0.47224 0.47397 0.48069 0.48193 0.48509 Eigenvalues --- 0.48789 0.49564 0.50029 0.51829 0.52781 Eigenvalues --- 0.53745 0.53868 0.56476 0.57694 0.62107 Eigenvalues --- 0.65230 0.66739 1.29389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-9.60922446D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33813401D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 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0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.940869D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573171 2.602393 2 9 0 -3.555966 -0.942259 1.735046 3 9 0 -6.925341 -0.954856 -1.503801 4 8 0 -0.782271 0.312675 -1.216037 5 7 0 -2.180275 1.986194 0.808038 6 7 0 1.562384 -1.045278 0.237844 7 7 0 -1.971435 2.726866 -0.301240 8 7 0 -3.793168 3.458433 0.801924 9 7 0 8.655572 0.780424 -1.744297 10 6 0 -1.502348 -0.185904 -0.116569 11 6 0 -0.864623 -1.548212 0.272392 12 6 0 -1.373797 0.812791 1.053172 13 6 0 -2.968284 -0.396085 -0.486351 14 6 0 -0.773472 -2.475657 -0.936035 15 6 0 0.490710 -1.367168 0.889012 16 6 0 -3.929218 -0.766697 0.446882 17 6 0 -3.407849 -0.222482 -1.795840 18 6 0 2.654874 -0.936545 1.066532 19 6 0 -5.260994 -0.960857 0.140627 20 6 0 -4.735426 -0.407297 -2.156520 21 6 0 -3.275409 2.425745 1.441461 22 6 0 2.395061 -1.185979 2.386777 23 6 0 -5.638978 -0.773569 -1.176844 24 6 0 3.951077 -0.572953 0.484814 25 6 0 -2.963673 3.596882 -0.256582 26 6 0 5.120255 -0.544697 1.252207 27 6 0 4.025834 -0.245079 -0.872689 28 6 0 6.330430 -0.196278 0.684970 29 6 0 5.231501 0.104038 -1.451121 30 6 0 6.392596 0.130816 -0.673647 31 6 0 7.641062 0.489393 -1.264459 32 1 0 -1.520558 -1.988215 1.024423 33 1 0 -0.330048 1.111107 1.134371 34 1 0 -1.696951 0.379138 1.994460 35 1 0 -0.096417 -2.052514 -1.673590 36 1 0 -1.753604 -2.609447 -1.390731 37 1 0 -0.395706 -3.450312 -0.632505 38 1 0 -1.018349 1.250855 -1.305926 39 1 0 -2.679192 0.058494 -2.541333 40 1 0 -5.972367 -1.243642 0.900846 41 1 0 -5.069648 -0.271755 -3.174080 42 1 0 -3.644164 1.973911 2.347047 43 1 0 3.069484 -1.163971 3.225227 44 1 0 -3.084413 4.355386 -1.011583 45 1 0 5.089830 -0.802536 2.301309 46 1 0 3.122176 -0.267603 -1.463125 47 1 0 7.229053 -0.178217 1.284228 48 1 0 5.281139 0.356902 -2.500317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430258 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523468 4.239944 6.279073 0.000000 5 N 4.942816 3.365666 6.042353 2.975224 0.000000 6 N 2.557727 5.333828 8.665043 3.074933 4.849994 7 N 5.855499 4.485496 6.288276 2.842408 1.350076 8 N 7.009354 4.504783 5.882516 4.799318 2.183792 9 N 9.330047 12.813864 15.679091 9.464182 11.197495 10 C 3.789013 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122477 6.343441 2.384346 3.809184 12 C 3.545650 2.882188 6.362572 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411107 2.823412 14 C 3.953876 4.150693 6.362444 2.802370 4.992895 15 C 1.743993 4.155948 7.803421 2.978857 4.287862 16 C 5.207842 1.352592 3.580129 3.719357 3.281409 17 C 6.196308 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246717 9.919046 4.310991 5.655784 19 C 6.517455 2.334446 2.339708 4.849885 4.315249 20 C 7.349438 4.101414 2.349807 4.126779 4.587614 21 C 5.786425 3.392396 5.781439 4.212256 1.339309 22 C 1.710950 5.991566 10.102471 5.032064 5.786951 23 C 7.459578 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619393 11.063314 5.107036 6.651856 25 C 6.974162 4.992113 6.161874 4.057719 2.083613 26 C 4.695260 8.698735 12.363665 6.455008 7.739537 27 C 4.961883 8.047983 10.992285 4.852510 6.805823 28 C 6.066075 9.969954 13.456658 7.379931 8.786947 29 C 6.276552 9.405635 12.202986 6.021981 7.973753 30 C 6.749781 10.292092 13.387879 7.197637 8.895613 31 C 8.172932 11.679901 14.639783 8.425326 10.148612 32 H 2.789928 2.396225 6.055694 3.295273 4.034598 33 H 3.242037 3.870874 7.397705 2.523175 2.072585 34 H 3.183085 2.295500 6.430664 3.338914 2.055196 35 H 4.383787 4.981962 6.918663 2.504770 5.178041 36 H 4.821770 3.974733 5.431144 3.084283 5.112391 37 H 3.909443 4.677913 7.044330 3.827533 5.900462 38 H 5.133292 4.527334 6.308476 0.971594 2.521832 39 H 6.389699 4.478577 4.486996 2.327945 3.896566 40 H 6.934936 2.574046 2.602669 5.817251 4.982009 41 H 8.297134 5.180765 2.588447 4.749430 5.413323 42 H 5.647109 2.981001 5.845754 4.862685 2.124070 43 H 2.443400 6.794585 11.059113 6.061463 6.582273 44 H 7.928045 5.985931 6.572190 4.656734 3.121146 45 H 4.425355 8.665446 12.604222 6.935200 7.928512 46 H 4.888331 7.435122 10.071076 3.955058 6.193042 47 H 6.764523 10.821443 14.447254 8.406760 9.666794 48 H 7.096621 9.885370 12.317139 6.198086 8.323010 6 7 8 9 10 6 N 0.000000 7 N 5.196880 0.000000 8 N 7.020223 2.251859 0.000000 9 N 7.587845 10.899740 12.985611 0.000000 10 C 3.202610 2.956075 4.401441 10.332794 0.000000 11 C 2.478809 4.453131 5.824369 10.006183 1.553662 12 C 3.569081 2.419770 3.593870 10.412259 1.543442 13 C 4.633881 3.283413 4.146974 11.750772 1.526396 14 C 2.979966 5.376275 6.881315 10.008108 2.538849 15 C 1.294650 4.923411 6.453342 8.843723 2.525640 16 C 5.502635 4.074013 4.242203 12.867470 2.558221 17 C 5.432869 3.604965 4.521723 12.105148 2.540123 18 C 1.375531 6.057567 7.807887 6.845226 4.386990 19 C 6.824593 4.961426 4.703398 14.151178 3.846314 20 C 6.767747 4.572165 4.958237 13.449887 3.829258 21 C 6.074614 2.197277 1.320427 12.458108 3.520216 22 C 2.308910 6.449967 7.897879 7.754130 4.738848 23 C 7.344030 5.144959 5.023184 14.389964 4.310597 24 C 2.447435 6.825162 8.736473 5.378926 5.500118 25 C 6.502253 1.320401 1.351911 12.047929 4.057653 26 C 3.733358 7.962938 9.781457 4.820109 6.772085 27 C 2.818189 6.717608 8.812328 4.821393 5.579965 28 C 4.863640 8.856543 10.763728 3.501652 7.873689 29 C 4.199518 7.751371 9.888014 3.502529 6.870940 30 C 5.054203 8.765568 10.816659 2.586377 7.920908 31 C 6.446896 9.916360 11.992779 1.159385 9.239893 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005837 2.714002 4.196863 9.441264 2.149738 34 H 3.967105 3.295058 3.911308 11.014267 2.193988 35 H 2.723916 5.314275 7.082703 9.199340 2.808058 36 H 4.011814 5.450750 6.766588 10.952953 2.749577 37 H 3.221150 6.383587 7.831417 10.052903 3.485283 38 H 3.783600 2.023951 4.125052 9.695268 1.926941 39 H 5.189711 3.555158 4.896722 11.385663 2.706321 40 H 7.566464 5.763454 5.183455 15.002341 4.704786 41 H 7.498226 5.181106 5.599313 13.839545 4.699082 42 H 6.377490 3.221550 2.147887 13.017182 3.914279 43 H 3.348119 7.279111 8.621775 7.725363 5.746813 44 H 7.233323 2.096517 2.143750 12.294083 4.891554 45 H 4.093860 8.312124 9.965524 5.620250 7.048629 46 H 2.435370 6.021769 8.175315 5.638785 4.817272 47 H 5.827337 9.777638 11.616678 3.482228 8.843057 48 H 4.826259 7.940560 10.142353 3.483926 7.210588 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846003 4.482389 17 C 3.535978 3.650483 1.392163 3.571555 4.870061 18 C 3.659461 4.392101 5.858622 4.258251 2.213720 19 C 4.437390 4.369081 2.443070 4.857127 5.814402 20 C 4.710034 4.805340 2.431539 4.633010 6.124469 21 C 4.792802 2.523592 3.431255 5.994658 5.373551 22 C 3.902226 4.469662 6.135492 4.769062 2.429543 23 C 5.049240 5.067670 2.784220 5.160256 6.495629 24 C 4.918050 5.531510 6.989420 5.287764 3.573274 25 C 5.581919 3.463282 3.999576 6.491100 6.155237 26 C 6.147019 6.637402 8.274608 6.576704 4.716042 27 C 5.189021 5.829584 7.006408 5.292715 4.106066 28 C 7.332580 7.778748 9.374327 7.634701 5.959442 29 C 6.546996 7.099563 8.271480 6.555902 5.487784 30 C 7.508751 7.985228 9.377568 7.629881 6.286344 31 C 8.880339 9.313630 10.674631 8.927697 7.694920 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165103 2.622154 34 H 2.715320 1.085590 2.893385 4.194099 3.009561 35 H 2.152047 4.156550 3.521493 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752823 3.734844 39 H 3.713653 3.897882 2.124422 3.553966 4.883448 40 H 5.155266 5.039738 3.415726 5.649823 6.464268 41 H 5.584778 5.718847 3.413953 5.321950 6.973251 42 H 4.943217 2.859524 3.755242 6.230422 5.512337 43 H 4.933971 5.326177 7.128822 5.814201 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010093 45 H 6.334670 6.778319 8.536360 6.903481 4.844099 46 H 4.532830 5.264293 6.169627 4.508814 3.696783 47 H 8.270930 8.662824 10.352203 8.616740 6.853836 48 H 7.006266 7.557996 8.525024 6.865033 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742379 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407101 4.184586 6.827432 4.135673 4.806584 22 C 6.628385 7.217781 1.368491 7.981920 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882767 7.712198 1.466539 9.226656 9.080717 25 C 4.524153 4.141757 7.339664 5.119419 4.773084 26 C 9.087948 9.062172 2.503222 10.448882 10.429418 27 C 8.080607 7.490819 2.473507 9.369330 8.856310 28 C 10.278251 10.049337 3.768726 11.629360 11.426801 29 C 9.395710 8.652388 3.749720 10.665840 10.004934 30 C 10.421178 9.870808 4.258878 11.732901 11.239277 31 C 11.763411 11.084565 5.685850 13.059118 12.440952 32 H 2.761757 3.825384 4.306044 3.978370 4.790937 33 H 4.117379 4.453925 3.620393 5.440109 5.704636 34 H 2.948042 4.201843 4.640092 4.234937 5.203984 35 H 4.565095 3.785439 4.040205 5.581753 4.945743 36 H 3.392026 2.932275 5.317088 4.167096 3.785123 37 H 4.566461 4.565658 4.302534 5.519615 5.515046 38 H 3.951710 2.849640 4.889360 4.998422 4.158082 39 H 3.342594 1.079652 6.516062 3.859753 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347061 4.695051 7.056086 4.011894 5.209907 43 H 7.540481 8.249446 2.209884 8.885544 9.510646 44 H 5.392268 4.655808 8.078522 5.858971 5.169128 45 H 9.207791 9.451647 2.733430 10.575121 10.796486 46 H 7.322525 6.538651 2.658011 8.563304 7.889374 47 H 11.205109 11.073954 4.641720 12.566688 12.451506 48 H 9.735457 8.736732 4.614400 10.947495 10.051556 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762099 8.798594 0.000000 24 C 7.882225 2.532677 9.735014 0.000000 25 C 2.086167 7.653701 5.206245 8.108696 0.000000 26 C 8.907666 3.020791 11.032396 1.398810 9.207552 27 C 8.111520 3.764151 9.684029 1.398536 7.999592 28 C 9.985962 4.400317 12.127092 2.417286 10.082407 29 C 9.280349 4.943582 10.909296 2.417778 8.988201 30 C 10.159267 5.203887 12.076005 2.792551 9.986357 31 C 11.412310 6.607491 13.340248 4.219541 11.096518 32 H 4.768277 4.222755 4.825176 5.677405 5.909050 33 H 3.240020 3.777744 6.089208 4.646075 3.879408 34 H 2.643093 4.398643 5.188976 5.923320 4.126215 35 H 6.313822 4.841996 5.709855 4.819752 6.491899 36 H 5.974141 5.788544 4.302595 6.341006 6.424102 37 H 6.864552 4.693788 5.912119 5.331239 7.509908 38 H 3.744706 5.587986 5.046303 5.588221 3.223236 39 H 4.671402 7.182132 3.363702 7.315514 4.221517 40 H 4.585874 8.498539 2.156133 9.954780 5.815717 41 H 5.639062 9.353117 2.136565 9.739183 5.283302 42 H 1.077135 6.816063 4.893438 8.224482 3.142609 43 H 7.505035 1.076257 9.765652 2.938771 8.437281 44 H 3.126886 8.501777 5.732303 8.719280 1.077002 45 H 9.007684 2.723255 11.278551 2.156183 9.526626 46 H 7.524616 4.024160 8.780420 2.138874 7.309415 47 H 10.823543 5.059514 13.114783 3.397059 10.978030 48 H 9.645322 5.881634 11.057961 3.397750 9.138311 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060042 7.489736 8.366106 33 H 5.697489 4.984099 6.802440 6.215287 7.030209 34 H 6.919444 6.431210 8.153816 7.742813 8.521809 35 H 6.168262 4.571785 7.093150 5.752123 6.919111 36 H 7.648415 6.265821 8.688126 7.493888 8.624606 37 H 6.513107 5.466372 7.587186 6.705893 7.675104 38 H 6.888433 5.279138 7.749995 6.355856 7.521726 39 H 8.694030 6.916206 9.573256 7.985594 9.262333 40 H 11.120173 10.203263 12.349186 11.527127 12.540354 41 H 11.113083 9.382159 12.035769 10.451004 11.738707 42 H 9.184612 8.609268 10.342376 9.833613 10.642281 43 H 2.912383 4.307190 4.245364 5.305695 5.284011 44 H 9.821005 8.469899 10.594112 9.349951 10.381469 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347426 3.321927 0.000000 34 H 9.890966 2.564458 1.773120 0.000000 35 H 8.154585 3.051489 4.236476 4.682866 0.000000 36 H 9.893357 2.504637 4.716478 4.516012 1.771004 37 H 8.972753 2.479603 4.892106 4.822745 1.768409 38 H 8.692925 4.021730 2.539357 3.480365 3.449259 39 H 10.407869 4.271541 4.487457 4.651992 3.446747 40 H 13.893071 4.515337 6.118426 4.701977 6.465971 41 H 12.875875 5.759314 6.552775 6.205848 5.491411 42 H 11.941654 4.685881 3.632957 2.541507 6.705530 43 H 6.617418 5.156685 4.593962 5.158961 5.900072 44 H 11.403757 6.843409 4.766234 5.174157 7.101237 45 H 4.570839 6.836190 5.865054 6.895716 6.652776 46 H 4.586158 5.541063 4.534940 5.966335 3.686400 47 H 2.666694 8.938640 7.669735 8.971545 8.119371 48 H 2.667234 8.011644 6.727942 8.300437 5.950367 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930613 4.789796 0.000000 39 H 3.049345 4.601049 2.388798 0.000000 40 H 4.991463 6.190291 5.969477 4.938538 0.000000 41 H 4.431848 6.197463 4.713954 2.494737 4.285381 42 H 6.209055 6.989449 4.556526 5.338188 4.226662 43 H 6.830714 5.667186 6.563011 8.233767 9.336175 44 H 7.100965 8.264488 3.740772 4.579042 6.583827 45 H 7.983024 6.760850 7.385013 9.195122 11.159215 46 H 5.409502 4.816125 4.412978 5.909716 9.447313 47 H 9.682686 8.515716 8.761894 10.623760 13.249891 48 H 7.714792 7.085913 6.473737 7.966028 11.864697 41 42 43 44 45 41 H 0.000000 42 H 6.128448 0.000000 43 H 10.391951 7.462611 0.000000 44 H 5.479780 4.155134 9.288935 0.000000 45 H 11.553207 9.164791 2.250790 10.217517 0.000000 46 H 8.368594 8.082398 4.773563 7.752269 4.281213 47 H 13.082175 11.134994 4.694806 11.497473 2.449593 48 H 10.391725 10.284585 6.323475 9.390775 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212381209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814155409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3400 3113. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 4.52D-15 for 2602 2150. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 2 cycles NFock= 2 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 0.000000657 -0.000003359 -0.000002081 2 9 0.000000366 -0.000003608 -0.000000999 3 9 0.000000171 -0.000000256 -0.000000802 4 8 -0.000000217 0.000001445 0.000000631 5 7 -0.000000659 -0.000001801 0.000002954 6 7 0.000000362 0.000000191 -0.000001413 7 7 -0.000001016 -0.000000305 0.000004154 8 7 -0.000001268 -0.000002377 0.000005194 9 7 -0.000000397 0.000005333 0.000000734 10 6 -0.000000027 -0.000000325 -0.000000036 11 6 0.000000498 -0.000000683 -0.000001971 12 6 -0.000000271 -0.000001882 0.000001352 13 6 0.000000026 -0.000000350 -0.000000258 14 6 0.000000743 0.000001034 -0.000003262 15 6 0.000000439 -0.000001077 -0.000001766 16 6 0.000000318 -0.000001931 -0.000000718 17 6 -0.000000018 0.000001338 0.000000090 18 6 0.000000377 -0.000000585 -0.000001274 19 6 0.000000319 -0.000001980 -0.000000854 20 6 0.000000005 0.000001404 -0.000000181 21 6 -0.000000675 -0.000003196 0.000003684 22 6 0.000000507 -0.000002499 -0.000001674 23 6 0.000000150 -0.000000275 -0.000000620 24 6 0.000000205 0.000000651 -0.000000854 25 6 -0.000001137 -0.000000650 0.000005225 26 6 0.000000171 -0.000000019 -0.000000926 27 6 -0.000000017 0.000002557 -0.000000394 28 6 0.000000049 0.000001153 -0.000000413 29 6 -0.000000205 0.000003779 -0.000000051 30 6 -0.000000129 0.000003083 -0.000000034 31 6 -0.000000195 0.000004352 0.000000350 32 1 0.000000701 -0.000001941 -0.000002535 33 1 -0.000000347 -0.000001699 0.000001705 34 1 -0.000000040 -0.000003343 0.000000753 35 1 0.000000563 0.000002287 -0.000002702 36 1 0.000000775 0.000001338 -0.000003378 37 1 0.000001095 0.000000739 -0.000004625 38 1 -0.000000516 0.000001444 0.000001933 39 1 -0.000000208 0.000002621 0.000000376 40 1 0.000000427 -0.000003271 -0.000001247 41 1 -0.000000132 0.000002693 0.000000045 42 1 -0.000000580 -0.000004483 0.000003086 43 1 0.000000530 -0.000003447 -0.000001664 44 1 -0.000001577 0.000000386 0.000006352 45 1 0.000000374 -0.000001482 -0.000001280 46 1 -0.000000022 0.000003088 -0.000000411 47 1 0.000000117 0.000000650 -0.000000523 48 1 -0.000000287 0.000005256 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006352 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000020 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 91 Trust test= 0.00D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00129 0.00223 0.00305 0.00334 0.00637 Eigenvalues --- 0.00748 0.00989 0.01370 0.01492 0.01596 Eigenvalues --- 0.01807 0.01892 0.01944 0.02117 0.02123 Eigenvalues --- 0.02180 0.02187 0.02201 0.02229 0.02237 Eigenvalues --- 0.02241 0.02245 0.02256 0.02287 0.02301 Eigenvalues --- 0.02316 0.02319 0.02328 0.02336 0.02474 Eigenvalues --- 0.02529 0.02557 0.03197 0.03289 0.04019 Eigenvalues --- 0.04775 0.04921 0.05226 0.05613 0.05671 Eigenvalues --- 0.05756 0.05809 0.06022 0.06487 0.06608 Eigenvalues --- 0.07806 0.08258 0.08708 0.09353 0.12409 Eigenvalues --- 0.14738 0.15388 0.15628 0.15950 0.15992 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16024 Eigenvalues --- 0.16031 0.16057 0.16139 0.16696 0.17426 Eigenvalues --- 0.18546 0.19620 0.21042 0.21947 0.22243 Eigenvalues --- 0.22780 0.23080 0.23249 0.24050 0.24123 Eigenvalues --- 0.24414 0.24722 0.24933 0.25039 0.25093 Eigenvalues --- 0.25281 0.25913 0.26085 0.27320 0.27954 Eigenvalues --- 0.29058 0.29507 0.29812 0.31632 0.32227 Eigenvalues --- 0.32947 0.33420 0.34291 0.34935 0.34978 Eigenvalues --- 0.35068 0.35087 0.35406 0.35497 0.35934 Eigenvalues --- 0.35954 0.35991 0.36011 0.36058 0.36140 Eigenvalues --- 0.36158 0.36281 0.36499 0.36570 0.36625 Eigenvalues --- 0.37730 0.41812 0.42818 0.43003 0.43505 Eigenvalues --- 0.43855 0.45378 0.46008 0.46387 0.46753 Eigenvalues --- 0.47238 0.47405 0.48122 0.48196 0.48504 Eigenvalues --- 0.48921 0.49560 0.50059 0.51810 0.52741 Eigenvalues --- 0.53742 0.53964 0.56479 0.57707 0.62170 Eigenvalues --- 0.65329 0.66797 1.29418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.11654536D-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= 1.29171483D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.13887 D102 0.00939 -0.00000 0.00000 0.00000 0.00000 0.00940 D103 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13205 0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 -0.00000 -0.00000 3.13306 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.637320D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573160 2.602399 2 9 0 -3.555968 -0.942260 1.735046 3 9 0 -6.925338 -0.954863 -1.503808 4 8 0 -0.782270 0.312678 -1.216032 5 7 0 -2.180280 1.986197 0.808038 6 7 0 1.562384 -1.045276 0.237847 7 7 0 -1.971434 2.726870 -0.301238 8 7 0 -3.793177 3.458431 0.801913 9 7 0 8.655572 0.780416 -1.744305 10 6 0 -1.502348 -0.185902 -0.116565 11 6 0 -0.864622 -1.548209 0.272398 12 6 0 -1.373802 0.812794 1.053176 13 6 0 -2.968283 -0.396086 -0.486349 14 6 0 -0.773470 -2.475656 -0.936028 15 6 0 0.490711 -1.367163 0.889018 16 6 0 -3.929218 -0.766699 0.446881 17 6 0 -3.407846 -0.222483 -1.795839 18 6 0 2.654876 -0.936541 1.066535 19 6 0 -5.260994 -0.960862 0.140624 20 6 0 -4.735422 -0.407300 -2.156523 21 6 0 -3.275420 2.425743 1.441453 22 6 0 2.395063 -1.185972 2.386781 23 6 0 -5.638975 -0.773575 -1.176848 24 6 0 3.951078 -0.572953 0.484814 25 6 0 -2.963674 3.596883 -0.256587 26 6 0 5.120261 -0.544716 1.252201 27 6 0 4.025831 -0.245062 -0.872685 28 6 0 6.330436 -0.196300 0.684962 29 6 0 5.231497 0.104054 -1.451119 30 6 0 6.392596 0.130812 -0.673651 31 6 0 7.641063 0.489387 -1.264465 32 1 0 -1.520556 -1.988211 1.024430 33 1 0 -0.330053 1.111111 1.134377 34 1 0 -1.696958 0.379141 1.994463 35 1 0 -0.096416 -2.052513 -1.673583 36 1 0 -1.753602 -2.609447 -1.390723 37 1 0 -0.395703 -3.450309 -0.632497 38 1 0 -1.018347 1.250858 -1.305921 39 1 0 -2.679188 0.058495 -2.541331 40 1 0 -5.972367 -1.243649 0.900841 41 1 0 -5.069642 -0.271758 -3.174083 42 1 0 -3.644179 1.973907 2.347037 43 1 0 3.069487 -1.163960 3.225230 44 1 0 -3.084411 4.355387 -1.011587 45 1 0 5.089839 -0.802571 2.301300 46 1 0 3.122169 -0.267570 -1.463116 47 1 0 7.229062 -0.178255 1.284215 48 1 0 5.281131 0.356932 -2.500312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430262 0.000000 3 F 8.720037 4.673647 0.000000 4 O 4.523465 4.239944 6.279073 0.000000 5 N 4.942816 3.365668 6.042354 2.975223 0.000000 6 N 2.557727 5.333831 8.665043 3.074932 4.849998 7 N 5.855496 4.485500 6.288282 2.842408 1.350076 8 N 7.009356 4.504785 5.882512 4.799315 2.183792 9 N 9.330047 12.813868 15.679087 9.464181 11.197502 10 C 3.789013 2.866687 5.650183 1.405675 2.456114 11 C 2.830616 3.122476 6.343441 2.384345 3.809184 12 C 3.545650 2.882189 6.362573 2.397776 1.444774 13 C 4.969490 2.361838 4.123801 2.411107 2.823412 14 C 3.953877 4.150690 6.362441 2.802371 4.992895 15 C 1.743993 4.155950 7.803421 2.978855 4.287863 16 C 5.207845 1.352592 3.580129 3.719357 3.281410 17 C 6.196309 3.606545 3.604776 2.741573 3.628410 18 C 2.534032 6.246721 9.919047 4.310989 5.655789 19 C 6.517458 2.334446 2.339708 4.849885 4.315251 20 C 7.349440 4.101414 2.349807 4.126779 4.587613 21 C 5.786429 3.392396 5.781433 4.212252 1.339309 22 C 1.710950 5.991571 10.102473 5.032062 5.786954 23 C 7.459581 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619397 11.063313 5.107034 6.651862 25 C 6.974161 4.992117 6.161877 4.057717 2.083613 26 C 4.695260 8.698743 12.363666 6.455011 7.739554 27 C 4.961882 8.047982 10.992280 4.852504 6.805817 28 C 6.066075 9.969961 13.456659 7.379933 8.786963 29 C 6.276551 9.405635 12.202980 6.021975 7.973750 30 C 6.749781 10.292096 13.387876 7.197635 8.895620 31 C 8.172932 11.679905 14.639780 8.425325 10.148619 32 H 2.789929 2.396224 6.055696 3.295273 4.034598 33 H 3.242034 3.870874 7.397705 2.523176 2.072585 34 H 3.183088 2.295500 6.430663 3.338914 2.055196 35 H 4.383787 4.981959 6.918658 2.504770 5.178041 36 H 4.821770 3.974728 5.431140 3.084285 5.112391 37 H 3.909445 4.677910 7.044328 3.827534 5.900462 38 H 5.133288 4.527335 6.308478 0.971594 2.521831 39 H 6.389699 4.478577 4.486996 2.327944 3.896564 40 H 6.934941 2.574046 2.602669 5.817251 4.982011 41 H 8.297135 5.180765 2.588447 4.749430 5.413322 42 H 5.647115 2.980998 5.845742 4.862681 2.124070 43 H 2.443400 6.794590 11.059116 6.061460 6.582276 44 H 7.928043 5.985936 6.572196 4.656732 3.121146 45 H 4.425356 8.665457 12.604226 6.935205 7.928537 46 H 4.888330 7.435117 10.071068 3.955045 6.193026 47 H 6.764524 10.821453 14.447257 8.406765 9.666815 48 H 7.096621 9.885367 12.317130 6.198077 8.323000 6 7 8 9 10 6 N 0.000000 7 N 5.196881 0.000000 8 N 7.020226 2.251859 0.000000 9 N 7.587845 10.899742 12.985620 0.000000 10 C 3.202611 2.956076 4.401438 10.332795 0.000000 11 C 2.478809 4.453132 5.824367 10.006182 1.553662 12 C 3.569086 2.419769 3.593870 10.412266 1.543442 13 C 4.633882 3.283416 4.146970 11.750771 1.526396 14 C 2.979964 5.376276 6.881311 10.008104 2.538849 15 C 1.294650 4.923410 6.453343 8.843723 2.525640 16 C 5.502636 4.074018 4.242202 12.867471 2.558221 17 C 5.432868 3.604968 4.521716 12.105144 2.540123 18 C 1.375531 6.057568 7.807893 6.845226 4.386991 19 C 6.824593 4.961432 4.703396 14.151177 3.846314 20 C 6.767746 4.572169 4.958230 13.449882 3.829258 21 C 6.074619 2.197277 1.320427 12.458119 3.520213 22 C 2.308910 6.449966 7.897885 7.754129 4.738849 23 C 7.344029 5.144964 5.023180 14.389961 4.310597 24 C 2.447435 6.825163 8.736480 5.378926 5.500120 25 C 6.502254 1.320401 1.351911 12.047933 4.057653 26 C 3.733357 7.962951 9.781478 4.820109 6.772091 27 C 2.818189 6.717597 8.812321 4.821393 5.579962 28 C 4.863639 8.856554 10.763748 3.501652 7.873694 29 C 4.199518 7.751362 9.888009 3.502529 6.870937 30 C 5.054202 8.765570 10.816668 2.586377 7.920909 31 C 6.446895 9.916362 11.992788 1.159385 9.239894 32 H 3.318488 4.918605 5.905948 10.903430 2.133194 33 H 3.005843 2.714000 4.196864 9.441273 2.149738 34 H 3.967112 3.295058 3.911308 11.014276 2.193988 35 H 2.723914 5.314275 7.082699 9.199336 2.808057 36 H 4.011813 5.450753 6.766584 10.952950 2.749578 37 H 3.221147 6.383588 7.831414 10.052897 3.485283 38 H 3.783600 2.023950 4.125048 9.695267 1.926942 39 H 5.189709 3.555159 4.896714 11.385658 2.706321 40 H 7.566465 5.763460 5.183455 15.002341 4.704786 41 H 7.498224 5.181110 5.599305 13.839539 4.699082 42 H 6.377496 3.221550 2.147887 13.017196 3.914276 43 H 3.348119 7.279108 8.621782 7.725363 5.746814 44 H 7.233323 2.096517 2.143750 12.294084 4.891554 45 H 4.093859 8.312144 9.965554 5.620251 7.048637 46 H 2.435371 6.021746 8.175295 5.638785 4.817263 47 H 5.827336 9.777656 11.616706 3.482228 8.843063 48 H 4.826259 7.940543 10.142339 3.483926 7.210583 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889889 3.056800 0.000000 15 C 1.499975 2.873251 3.846982 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846000 4.482390 17 C 3.535979 3.650482 1.392163 3.571554 4.870061 18 C 3.659461 4.392106 5.858623 4.258249 2.213720 19 C 4.437390 4.369081 2.443070 4.857123 5.814403 20 C 4.710034 4.805339 2.431539 4.633008 6.124469 21 C 4.792800 2.523592 3.431250 5.994654 5.373552 22 C 3.902227 4.469665 6.135493 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160253 6.495629 24 C 4.918049 5.531516 6.989421 5.287762 3.573274 25 C 5.581919 3.463282 3.999576 6.491099 6.155237 26 C 6.147018 6.637416 8.274611 6.576696 4.716042 27 C 5.189020 5.829582 7.006404 5.292717 4.106066 28 C 7.332579 7.778761 9.374330 7.634694 5.959442 29 C 6.546996 7.099562 8.271476 6.555902 5.487784 30 C 7.508750 7.985234 9.377567 7.629877 6.286343 31 C 8.880338 9.313637 10.674631 8.927693 7.694920 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165104 2.622155 34 H 2.715321 1.085590 2.893385 4.194100 3.009565 35 H 2.152047 4.156551 3.521491 1.086941 2.716863 36 H 2.163905 4.222396 2.681848 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425610 2.680741 3.752824 3.734842 39 H 3.713653 3.897881 2.124422 3.553967 4.883447 40 H 5.155265 5.039739 3.415726 5.649819 6.464269 41 H 5.584779 5.718846 3.413953 5.321949 6.973250 42 H 4.943214 2.859523 3.755234 6.230417 5.512340 43 H 4.933972 5.326180 7.128824 5.814201 3.485580 44 H 6.436500 4.442904 4.781826 7.211748 7.010091 45 H 6.334668 6.778339 8.536367 6.903470 4.844098 46 H 4.532830 5.264282 6.169619 4.508821 3.696783 47 H 8.270929 8.662842 10.352208 8.616731 6.853836 48 H 7.006266 7.557990 8.525017 6.865037 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742378 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407098 4.184579 6.827440 4.135669 4.806576 22 C 6.628388 7.217781 1.368491 7.981923 8.490686 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882769 7.712196 1.466539 9.226657 9.080715 25 C 4.524156 4.141756 7.339666 5.119423 4.773084 26 C 9.087953 9.062173 2.503222 10.448886 10.429418 27 C 8.080604 7.490812 2.473506 9.369326 8.856304 28 C 10.278256 10.049338 3.768726 11.629364 11.426800 29 C 9.395708 8.652382 3.749720 10.665836 10.004927 30 C 10.421179 9.870805 4.258878 11.732901 11.239273 31 C 11.763412 11.084561 5.685850 13.059118 12.440948 32 H 2.761758 3.825386 4.306044 3.978371 4.790939 33 H 4.117379 4.453925 3.620399 5.440110 5.704636 34 H 2.948041 4.201842 4.640100 4.234936 5.203983 35 H 4.565092 3.785436 4.040204 5.581749 4.945739 36 H 3.392022 2.932275 5.317087 4.167091 3.785122 37 H 4.566459 4.565658 4.302531 5.519612 5.515045 38 H 3.951711 2.849641 4.889359 4.998424 4.158083 39 H 3.342593 1.079652 6.516060 3.859752 2.143161 40 H 2.146629 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347053 4.695040 7.056096 4.011885 5.209895 43 H 7.540485 8.249446 2.209884 8.885548 9.510647 44 H 5.392272 4.655809 8.078522 5.858977 5.169130 45 H 9.207799 9.451651 2.733430 10.575128 10.796489 46 H 7.322519 6.538641 2.658010 8.563297 7.889364 47 H 11.205116 11.073956 4.641720 12.566693 12.451507 48 H 9.735452 8.736722 4.614400 10.947489 10.051546 21 22 23 24 25 21 C 0.000000 22 C 6.789146 0.000000 23 C 4.762093 8.798596 0.000000 24 C 7.882234 2.532677 9.735013 0.000000 25 C 2.086167 7.653702 5.206248 8.108699 0.000000 26 C 8.907688 3.020792 11.032398 1.398810 9.207567 27 C 8.111516 3.764151 9.684024 1.398536 7.999581 28 C 9.985983 4.400318 12.127093 2.417286 10.082422 29 C 9.280348 4.943582 10.909291 2.417778 8.988192 30 C 10.159277 5.203886 12.076002 2.792551 9.986360 31 C 11.412320 6.607491 13.340245 4.219541 11.096522 32 H 4.768276 4.222756 4.825177 5.677405 5.909050 33 H 3.240021 3.777746 6.089208 4.646083 3.879407 34 H 2.643093 4.398650 5.188976 5.923329 4.126216 35 H 6.313818 4.841995 5.709851 4.819749 6.491897 36 H 5.974135 5.788544 4.302591 6.341003 6.424101 37 H 6.864549 4.693787 5.912117 5.331235 7.509907 38 H 3.744703 5.587983 5.046304 5.588220 3.223234 39 H 4.671394 7.182131 3.363702 7.315512 4.221514 40 H 4.585872 8.498543 2.156133 9.954781 5.815722 41 H 5.639053 9.353117 2.136565 9.739180 5.283301 42 H 1.077135 6.816074 4.893427 8.224494 3.142609 43 H 7.505043 1.076257 9.765654 2.938771 8.437281 44 H 3.126887 8.501777 5.732308 8.719281 1.077002 45 H 9.007714 2.723256 11.278555 2.156182 9.526650 46 H 7.524600 4.024158 8.780412 2.138874 7.309391 47 H 10.823571 5.059515 13.114786 3.397059 10.978052 48 H 9.645312 5.881633 11.057953 3.397750 9.138293 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799707 6.115556 8.060041 7.489736 8.366106 33 H 5.697506 4.984097 6.802456 6.215287 7.030218 34 H 6.919460 6.431211 8.153832 7.742815 8.521818 35 H 6.168255 4.571787 7.093143 5.752124 6.919107 36 H 7.648409 6.265822 8.688120 7.493888 8.624602 37 H 6.513095 5.466376 7.587175 6.705895 7.675098 38 H 6.888438 5.279129 7.749999 6.355847 7.521725 39 H 8.694030 6.916199 9.573255 7.985586 9.262329 40 H 11.120178 10.203261 12.349190 11.527124 12.540354 41 H 11.113083 9.382152 12.035767 10.450995 11.738702 42 H 9.184636 8.609267 10.342400 9.833614 10.642294 43 H 2.912384 4.307189 4.245364 5.305694 5.284010 44 H 9.821018 8.469886 10.594125 9.349939 10.381470 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347435 3.321925 0.000000 34 H 9.890975 2.564457 1.773120 0.000000 35 H 8.154581 3.051489 4.236478 4.682867 0.000000 36 H 9.893353 2.504637 4.716479 4.516011 1.771004 37 H 8.972747 2.479603 4.892107 4.822745 1.768409 38 H 8.692924 4.021731 2.539357 3.480364 3.449259 39 H 10.407864 4.271543 4.487456 4.651990 3.446746 40 H 13.893071 4.515337 6.118426 4.701977 6.465967 41 H 12.875868 5.759317 6.552775 6.205847 5.491408 42 H 11.941668 4.685878 3.632959 2.541507 6.705526 43 H 6.617418 5.156686 4.593963 5.158967 5.900071 44 H 11.403758 6.843410 4.766233 5.174157 7.101235 45 H 4.570839 6.836189 5.865077 6.895738 6.652766 46 H 4.586158 5.541064 4.534928 5.966328 3.686408 47 H 2.666694 8.938639 7.669755 8.971565 8.119362 48 H 2.667234 8.011645 6.727937 8.300434 5.950371 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930616 4.789797 0.000000 39 H 3.049348 4.601050 2.388798 0.000000 40 H 4.991458 6.190287 5.969479 4.938538 0.000000 41 H 4.431848 6.197463 4.713955 2.494737 4.285381 42 H 6.209047 6.989445 4.556523 5.338179 4.226654 43 H 6.830714 5.667185 6.563007 8.233765 9.336180 44 H 7.100966 8.264488 3.740770 4.579039 6.583834 45 H 7.983015 6.760832 7.385022 9.195124 11.159223 46 H 5.409508 4.816137 4.412959 5.909705 9.447307 47 H 9.682678 8.515701 8.761902 10.623760 13.249897 48 H 7.714795 7.085920 6.473723 7.966017 11.864692 41 42 43 44 45 41 H 0.000000 42 H 6.128436 0.000000 43 H 10.391951 7.462624 0.000000 44 H 5.479781 4.155135 9.288934 0.000000 45 H 11.553209 9.164825 2.250794 10.217541 0.000000 46 H 8.368583 8.082385 4.773561 7.752242 4.281212 47 H 13.082174 11.135025 4.694808 11.497494 2.449593 48 H 10.391714 10.284579 6.323473 9.390753 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621766 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1211753284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0813527453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 5.21D-15 for 1456 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1294 810. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003373 -0.000002105 2 9 0.000000394 -0.000003611 -0.000000934 3 9 0.000000247 -0.000000243 -0.000000777 4 8 -0.000000189 0.000001385 0.000000604 5 7 -0.000000658 -0.000001937 0.000003070 6 7 0.000000298 0.000000211 -0.000001384 7 7 -0.000000924 -0.000000190 0.000003899 8 7 -0.000001021 -0.000002418 0.000005130 9 7 -0.000000386 0.000005342 0.000000727 10 6 0.000000090 -0.000000394 -0.000000041 11 6 0.000000502 -0.000000627 -0.000001947 12 6 -0.000000216 -0.000002000 0.000001351 13 6 0.000000121 -0.000000298 -0.000000233 14 6 0.000000760 0.000001030 -0.000003247 15 6 0.000000525 -0.000001088 -0.000001802 16 6 0.000000169 -0.000001976 -0.000000647 17 6 -0.000000116 0.000001343 -0.000000056 18 6 0.000000300 -0.000000593 -0.000001344 19 6 0.000000266 -0.000001964 -0.000000950 20 6 -0.000000052 0.000001378 -0.000000125 21 6 -0.000000875 -0.000002976 0.000003704 22 6 0.000000494 -0.000002532 -0.000001605 23 6 0.000000175 -0.000000261 -0.000000619 24 6 0.000000178 0.000000662 -0.000000908 25 6 -0.000001408 -0.000000645 0.000005390 26 6 0.000000282 0.000000007 -0.000000904 27 6 0.000000031 0.000002568 -0.000000472 28 6 0.000000087 0.000001229 -0.000000594 29 6 -0.000000061 0.000003753 0.000000051 30 6 -0.000000085 0.000003100 -0.000000063 31 6 -0.000000421 0.000004284 0.000000465 32 1 0.000000686 -0.000001936 -0.000002525 33 1 -0.000000334 -0.000001675 0.000001697 34 1 -0.000000063 -0.000003350 0.000000771 35 1 0.000000564 0.000002290 -0.000002704 36 1 0.000000756 0.000001333 -0.000003387 37 1 0.000001093 0.000000746 -0.000004628 38 1 -0.000000543 0.000001495 0.000001941 39 1 -0.000000183 0.000002620 0.000000367 40 1 0.000000449 -0.000003263 -0.000001251 41 1 -0.000000113 0.000002694 0.000000059 42 1 -0.000000553 -0.000004491 0.000003086 43 1 0.000000555 -0.000003439 -0.000001631 44 1 -0.000001544 0.000000324 0.000006380 45 1 0.000000359 -0.000001461 -0.000001232 46 1 -0.000000033 0.000003054 -0.000000411 47 1 0.000000072 0.000000674 -0.000000514 48 1 -0.000000302 0.000005221 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006380 RMS 0.000001916 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 0.000000043 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 92 DE= 5.78D-11 DEPred=-1.64D-12 R=-3.53D+01 Trust test=-3.53D+01 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00130 0.00224 0.00305 0.00348 0.00640 Eigenvalues --- 0.00745 0.00988 0.01363 0.01495 0.01597 Eigenvalues --- 0.01811 0.01892 0.01944 0.02117 0.02123 Eigenvalues --- 0.02180 0.02186 0.02203 0.02229 0.02237 Eigenvalues --- 0.02241 0.02245 0.02256 0.02287 0.02303 Eigenvalues --- 0.02316 0.02319 0.02327 0.02336 0.02479 Eigenvalues --- 0.02527 0.02556 0.03198 0.03286 0.04017 Eigenvalues --- 0.04767 0.04923 0.05222 0.05614 0.05672 Eigenvalues --- 0.05756 0.05787 0.06021 0.06490 0.06610 Eigenvalues --- 0.07816 0.08284 0.08701 0.09355 0.12386 Eigenvalues --- 0.14729 0.15380 0.15624 0.15939 0.15992 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16022 Eigenvalues --- 0.16031 0.16056 0.16139 0.16685 0.17436 Eigenvalues --- 0.18580 0.19614 0.21046 0.21956 0.22236 Eigenvalues --- 0.22810 0.23073 0.23258 0.24065 0.24096 Eigenvalues --- 0.24411 0.24721 0.24922 0.25021 0.25094 Eigenvalues --- 0.25278 0.25914 0.26106 0.27334 0.27976 Eigenvalues --- 0.29072 0.29502 0.29816 0.31647 0.32201 Eigenvalues --- 0.32948 0.33412 0.34295 0.34934 0.34981 Eigenvalues --- 0.35066 0.35078 0.35408 0.35498 0.35933 Eigenvalues --- 0.35953 0.35992 0.36011 0.36058 0.36139 Eigenvalues --- 0.36155 0.36279 0.36500 0.36572 0.36625 Eigenvalues --- 0.37715 0.41806 0.42816 0.43003 0.43502 Eigenvalues --- 0.43824 0.45335 0.45979 0.46366 0.46732 Eigenvalues --- 0.47237 0.47405 0.48085 0.48194 0.48506 Eigenvalues --- 0.48953 0.49529 0.50046 0.51812 0.52776 Eigenvalues --- 0.53745 0.53976 0.56446 0.57707 0.62162 Eigenvalues --- 0.65295 0.66803 1.29413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.51167590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29719552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 -0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 -0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 -0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 -0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 -0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92432 A58 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A59 2.25091 0.00000 0.00000 0.00000 0.00000 2.25091 A60 2.06747 -0.00000 0.00000 0.00000 0.00000 2.06747 A61 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A62 2.13212 0.00000 0.00000 0.00000 0.00000 2.13212 A63 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A65 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A66 2.00433 0.00000 0.00000 0.00000 0.00000 2.00433 A67 2.12302 -0.00000 0.00000 0.00000 0.00000 2.12302 A68 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A70 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10843 -0.00000 0.00000 0.00000 0.00000 2.10843 A73 2.07280 0.00000 0.00000 0.00000 0.00000 2.07280 A74 2.10196 0.00000 0.00000 -0.00000 -0.00000 2.10196 A75 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 -0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 -0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 0.00001 0.00001 -3.12943 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 0.00001 0.00001 3.13680 D5 -2.88293 0.00000 0.00000 0.00000 0.00000 -2.88293 D6 -0.80604 -0.00000 0.00000 0.00000 0.00000 -0.80603 D7 1.31714 -0.00000 0.00000 0.00000 0.00000 1.31714 D8 3.02620 0.00000 0.00000 -0.00000 -0.00000 3.02620 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01322 0.00000 0.00000 -0.00000 -0.00000 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3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.509782D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573157 2.602384 2 9 0 -3.555964 -0.942288 1.735036 3 9 0 -6.925340 -0.954854 -1.503810 4 8 0 -0.782274 0.312697 -1.216028 5 7 0 -2.180287 1.986190 0.808062 6 7 0 1.562387 -1.045277 0.237834 7 7 0 -1.971444 2.726877 -0.301205 8 7 0 -3.793190 3.458419 0.801954 9 7 0 8.655592 0.780378 -1.744301 10 6 0 -1.502350 -0.185897 -0.116567 11 6 0 -0.864620 -1.548206 0.272380 12 6 0 -1.373806 0.812787 1.053185 13 6 0 -2.968285 -0.396080 -0.486352 14 6 0 -0.773467 -2.475639 -0.936056 15 6 0 0.490712 -1.367163 0.889001 16 6 0 -3.929217 -0.766710 0.446875 17 6 0 -3.407851 -0.222459 -1.795838 18 6 0 2.654876 -0.936537 1.066525 19 6 0 -5.260993 -0.960872 0.140618 20 6 0 -4.735428 -0.407274 -2.156522 21 6 0 -3.275429 2.425727 1.441483 22 6 0 2.395058 -1.185965 2.386770 23 6 0 -5.638978 -0.773566 -1.176850 24 6 0 3.951081 -0.572953 0.484808 25 6 0 -2.963688 3.596886 -0.256544 26 6 0 5.120244 -0.544616 1.252222 27 6 0 4.025859 -0.245168 -0.872715 28 6 0 6.330423 -0.196209 0.684985 29 6 0 5.231530 0.103937 -1.451147 30 6 0 6.392608 0.130793 -0.673652 31 6 0 7.641079 0.489357 -1.264463 32 1 0 -1.520553 -1.988219 1.024407 33 1 0 -0.330058 1.111106 1.134388 34 1 0 -1.696959 0.379123 1.994468 35 1 0 -0.096414 -2.052486 -1.673608 36 1 0 -1.753599 -2.609428 -1.390752 37 1 0 -0.395697 -3.450295 -0.632536 38 1 0 -1.018351 1.250878 -1.305906 39 1 0 -2.679196 0.058533 -2.541328 40 1 0 -5.972364 -1.243672 0.900833 41 1 0 -5.069650 -0.271718 -3.174079 42 1 0 -3.644186 1.973880 2.347062 43 1 0 3.069480 -1.163958 3.225222 44 1 0 -3.084428 4.355399 -1.011536 45 1 0 5.089804 -0.802379 2.301343 46 1 0 3.122214 -0.267751 -1.463169 47 1 0 7.229033 -0.178086 1.284261 48 1 0 5.281182 0.356730 -2.500360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430248 0.000000 3 F 8.720031 4.673648 0.000000 4 O 4.523456 4.239944 6.279074 0.000000 5 N 4.942797 3.365673 6.042352 2.975225 0.000000 6 N 2.557727 5.333830 8.665046 3.074938 4.850007 7 N 5.855478 4.485505 6.288282 2.842410 1.350076 8 N 7.009337 4.504791 5.882507 4.799316 2.183792 9 N 9.330047 12.813878 15.679104 9.464201 11.197536 10 C 3.789003 2.866686 5.650182 1.405675 2.456115 11 C 2.830615 3.122472 6.343441 2.384345 3.809185 12 C 3.545632 2.882191 6.362571 2.397776 1.444774 13 C 4.969481 2.361837 4.123801 2.411107 2.823412 14 C 3.953883 4.150685 6.362443 2.802370 4.992896 15 C 1.743993 4.155945 7.803421 2.978854 4.287863 16 C 5.207834 1.352592 3.580129 3.719357 3.281413 17 C 6.196304 3.606545 3.604776 2.741574 3.628407 18 C 2.534033 6.246717 9.919048 4.310990 5.655789 19 C 6.517449 2.334446 2.339708 4.849886 4.315253 20 C 7.349434 4.101414 2.349807 4.126780 4.587610 21 C 5.786409 3.392403 5.781430 4.212254 1.339309 22 C 1.710950 5.991561 10.102468 5.032055 5.786940 23 C 7.459574 3.584201 1.339589 4.976854 4.849605 24 C 3.972344 7.619396 11.063317 5.107041 6.651871 25 C 6.974142 4.992123 6.161875 4.057718 2.083613 26 C 4.695259 8.698726 12.363661 6.454995 7.739510 27 C 4.961885 8.048005 10.992302 4.852548 6.805896 28 C 6.066074 9.969949 13.456657 7.379925 8.786934 29 C 6.276554 9.405658 12.203004 6.022018 7.973828 30 C 6.749782 10.292102 13.387888 7.197652 8.895646 31 C 8.172933 11.679913 14.639795 8.425344 10.148650 32 H 2.789929 2.396218 6.055696 3.295272 4.034598 33 H 3.242016 3.870875 7.397704 2.523175 2.072585 34 H 3.183070 2.295503 6.430662 3.338914 2.055196 35 H 4.383793 4.981955 6.918660 2.504770 5.178042 36 H 4.821775 3.974723 5.431142 3.084285 5.112392 37 H 3.909457 4.677904 7.044330 3.827533 5.900462 38 H 5.133274 4.527338 6.308482 0.971594 2.521833 39 H 6.389695 4.478577 4.486996 2.327946 3.896561 40 H 6.934931 2.574047 2.602669 5.817252 4.982014 41 H 8.297131 5.180765 2.588447 4.749432 5.413318 42 H 5.647096 2.981006 5.845740 4.862682 2.124070 43 H 2.443398 6.794578 11.059109 6.061453 6.582260 44 H 7.928025 5.985941 6.572193 4.656734 3.121146 45 H 4.425354 8.665424 12.604211 6.935170 7.928445 46 H 4.888336 7.435157 10.071102 3.955126 6.193162 47 H 6.764521 10.821430 14.447248 8.406744 9.666755 48 H 7.096624 9.885402 12.317165 6.198140 8.323119 6 7 8 9 10 6 N 0.000000 7 N 5.196890 0.000000 8 N 7.020236 2.251859 0.000000 9 N 7.587847 10.899783 12.985664 0.000000 10 C 3.202616 2.956077 4.401439 10.332812 0.000000 11 C 2.478810 4.453133 5.824368 10.006185 1.553662 12 C 3.569094 2.419770 3.593870 10.412291 1.543442 13 C 4.633886 3.283418 4.146970 11.750788 1.526396 14 C 2.979961 5.376277 6.881311 10.008100 2.538849 15 C 1.294650 4.923411 6.453343 8.843725 2.525640 16 C 5.502637 4.074021 4.242204 12.867484 2.558221 17 C 5.432874 3.604966 4.521711 12.105164 2.540123 18 C 1.375531 6.057568 7.807893 6.845227 4.386992 19 C 6.824595 4.961435 4.703397 14.151191 3.846313 20 C 6.767752 4.572167 4.958223 13.449902 3.829258 21 C 6.074627 2.197277 1.320427 12.458156 3.520214 22 C 2.308909 6.449952 7.897870 7.754130 4.738842 23 C 7.344033 5.144965 5.023176 14.389978 4.310596 24 C 2.447436 6.825174 8.736491 5.378927 5.500125 25 C 6.502264 1.320401 1.351911 12.047979 4.057653 26 C 3.733361 7.962904 9.781428 4.820108 6.772076 27 C 2.818188 6.717687 8.812411 4.821393 5.579998 28 C 4.863643 8.856523 10.763713 3.501652 7.873686 29 C 4.199518 7.751452 9.888103 3.502529 6.870972 30 C 5.054204 8.765600 10.816699 2.586377 7.920922 31 C 6.446897 9.916398 11.992827 1.159385 9.239910 32 H 3.318488 4.918606 5.905949 10.903431 2.133194 33 H 3.005852 2.713999 4.196864 9.441300 2.149738 34 H 3.967117 3.295058 3.911308 11.014296 2.193989 35 H 2.723913 5.314277 7.082699 9.199333 2.808058 36 H 4.011811 5.450754 6.766583 10.952947 2.749577 37 H 3.221141 6.383589 7.831414 10.052883 3.485283 38 H 3.783605 2.023953 4.125050 9.695294 1.926942 39 H 5.189717 3.555155 4.896707 11.385681 2.706322 40 H 7.566466 5.763464 5.183458 15.002353 4.704786 41 H 7.498231 5.181106 5.599295 13.839561 4.699082 42 H 6.377504 3.221550 2.147886 13.017228 3.914277 43 H 3.348119 7.279093 8.621765 7.725364 5.746806 44 H 7.233333 2.096517 2.143750 12.294136 4.891555 45 H 4.093866 8.312047 9.965447 5.620249 7.048605 46 H 2.435367 6.021902 8.175446 5.638784 4.817326 47 H 5.827341 9.777591 11.616633 3.482228 8.843044 48 H 4.826257 7.940684 10.142483 3.483926 7.210633 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056800 0.000000 15 C 1.499975 2.873250 3.846981 2.481472 0.000000 16 C 3.167482 3.064726 1.389845 3.845997 4.482387 17 C 3.535981 3.650480 1.392163 3.571558 4.870063 18 C 3.659461 4.392106 5.858623 4.258251 2.213721 19 C 4.437389 4.369081 2.443070 4.857122 5.814401 20 C 4.710036 4.805337 2.431539 4.633012 6.124470 21 C 4.792801 2.523592 3.431250 5.994655 5.373553 22 C 3.902226 4.469653 6.135487 4.769066 2.429543 23 C 5.049240 5.067668 2.784220 5.160254 6.495629 24 C 4.918051 5.531523 6.989425 5.287762 3.573275 25 C 5.581919 3.463282 3.999576 6.491099 6.155237 26 C 6.147022 6.637382 8.274600 6.576719 4.716044 27 C 5.189021 5.829644 7.006433 5.292688 4.106066 28 C 7.332583 7.778739 9.374324 7.634712 5.959444 29 C 6.546997 7.099621 8.271506 6.555877 5.487785 30 C 7.508754 7.985254 9.377580 7.629874 6.286345 31 C 8.880341 9.313659 10.674646 8.927689 7.694922 32 H 1.090598 2.804995 2.629302 2.153864 2.109320 33 H 2.846183 1.088576 3.443639 4.165104 2.622155 34 H 2.715322 1.085590 2.893386 4.194100 3.009565 35 H 2.152047 4.156551 3.521491 1.086941 2.716864 36 H 2.163905 4.222396 2.681848 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727680 38 H 3.217062 2.425610 2.680743 3.752823 3.734840 39 H 3.713657 3.897880 2.124422 3.553973 4.883450 40 H 5.155263 5.039739 3.415726 5.649817 6.464267 41 H 5.584781 5.718844 3.413953 5.321955 6.973253 42 H 4.943215 2.859524 3.755234 6.230418 5.512340 43 H 4.933970 5.326167 7.128817 5.814205 3.485579 44 H 6.436500 4.442904 4.781825 7.211748 7.010092 45 H 6.334675 6.778268 8.536341 6.903514 4.844103 46 H 4.532829 5.264389 6.169669 4.508763 3.696784 47 H 8.270934 8.662797 10.352192 8.616760 6.853838 48 H 7.006265 7.558078 8.525061 6.864994 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742381 0.000000 19 C 1.380261 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407101 4.184575 6.827439 4.135670 4.806571 22 C 6.628381 7.217778 1.368491 7.981916 8.490683 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882771 7.712203 1.466539 9.226660 9.080722 25 C 4.524159 4.141751 7.339666 5.119425 4.773079 26 C 9.087940 9.062167 2.503223 10.448876 10.429413 27 C 8.080629 7.490843 2.473507 9.369349 8.856330 28 C 10.278248 10.049336 3.768727 11.629358 11.426800 29 C 9.395733 8.652413 3.749721 10.665860 10.004956 30 C 10.421189 9.870820 4.258879 11.732911 11.239288 31 C 11.763423 11.084579 5.685851 13.059130 12.440966 32 H 2.761755 3.825388 4.306044 3.978369 4.790941 33 H 4.117379 4.453923 3.620398 5.440109 5.704634 34 H 2.948043 4.201842 4.640098 4.234937 5.203982 35 H 4.565090 3.785440 4.040206 5.581748 4.945743 36 H 3.392019 2.932280 5.317088 4.167090 3.785127 37 H 4.566456 4.565662 4.302532 5.519610 5.515049 38 H 3.951714 2.849643 4.889357 4.998428 4.158086 39 H 3.342594 1.079652 6.516064 3.859753 2.143161 40 H 2.146630 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347056 4.695038 7.056095 4.011886 5.209891 43 H 7.540476 8.249442 2.209885 8.885539 9.510642 44 H 5.392275 4.655804 8.078523 5.858979 5.169124 45 H 9.207772 9.451632 2.733431 10.575105 10.796474 46 H 7.322561 6.538690 2.658012 8.563335 7.889406 47 H 11.205099 11.073946 4.641720 12.566679 12.451499 48 H 9.735490 8.736768 4.614400 10.947525 10.051587 21 22 23 24 25 21 C 0.000000 22 C 6.789132 0.000000 23 C 4.762090 8.798591 0.000000 24 C 7.882243 2.532677 9.735018 0.000000 25 C 2.086167 7.653688 5.206246 8.108711 0.000000 26 C 8.907641 3.020789 11.032391 1.398810 9.207517 27 C 8.111596 3.764154 9.684047 1.398536 7.999676 28 C 9.985951 4.400316 12.127090 2.417286 10.082387 29 C 9.280429 4.943585 10.909316 2.417778 8.988290 30 C 10.159304 5.203887 12.076015 2.792551 9.986393 31 C 11.412353 6.607491 13.340260 4.219542 11.096563 32 H 4.768276 4.222755 4.825177 5.677405 5.909050 33 H 3.240022 3.777732 6.089206 4.646091 3.879407 34 H 2.643094 4.398637 5.188975 5.923334 4.126216 35 H 6.313819 4.842000 5.709852 4.819750 6.491897 36 H 5.974136 5.788548 4.302593 6.341004 6.424101 37 H 6.864549 4.693796 5.912118 5.331232 7.509907 38 H 3.744705 5.587971 5.046308 5.588226 3.223236 39 H 4.671390 7.182130 3.363702 7.315521 4.221507 40 H 4.585875 8.498535 2.156133 9.954783 5.815725 41 H 5.639047 9.353115 2.136565 9.739188 5.283293 42 H 1.077135 6.816059 4.893425 8.224502 3.142609 43 H 7.505027 1.076257 9.765648 2.938772 8.437265 44 H 3.126886 8.501762 5.732306 8.719293 1.077002 45 H 9.007616 2.723250 11.278538 2.156183 9.526544 46 H 7.524736 4.024165 8.780450 2.138874 7.309552 47 H 10.823505 5.059511 13.114776 3.397059 10.977980 48 H 9.645437 5.881637 11.057990 3.397750 9.138446 26 27 28 29 30 26 C 0.000000 27 C 2.408880 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799711 6.115553 8.060045 7.489734 8.366107 33 H 5.697464 4.984171 6.802429 6.215356 7.030240 34 H 6.919428 6.431262 8.153810 7.742865 8.521833 35 H 6.168279 4.571757 7.093163 5.752099 6.919106 36 H 7.648430 6.265798 8.688137 7.493866 8.624601 37 H 6.513132 5.466323 7.587201 6.705846 7.675088 38 H 6.888408 5.279191 7.749979 6.355909 7.521745 39 H 8.694025 6.916232 9.573256 7.985621 9.262347 40 H 11.120166 10.203281 12.349183 11.527146 12.540362 41 H 11.113080 9.382178 12.035769 10.451025 11.738719 42 H 9.184592 8.609339 10.342369 9.833687 10.642317 43 H 2.912378 4.307195 4.245361 5.305699 5.284012 44 H 9.820966 8.469986 10.594089 9.350045 10.381506 45 H 1.080751 3.393687 2.125838 3.862988 3.379158 46 H 3.382621 1.079685 3.861643 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347460 3.321926 0.000000 34 H 9.890993 2.564459 1.773120 0.000000 35 H 8.154579 3.051489 4.236478 4.682868 0.000000 36 H 9.893351 2.504637 4.716479 4.516012 1.771004 37 H 8.972734 2.479603 4.892107 4.822746 1.768408 38 H 8.692948 4.021730 2.539354 3.480364 3.449258 39 H 10.407885 4.271547 4.487454 4.651990 3.446752 40 H 13.893081 4.515334 6.118426 4.701977 6.465965 41 H 12.875888 5.759319 6.552772 6.205846 5.491414 42 H 11.941696 4.685879 3.632960 2.541508 6.705527 43 H 6.617420 5.156684 4.593949 5.158953 5.900076 44 H 11.403803 6.843410 4.766233 5.174157 7.101236 45 H 4.570838 6.836198 5.864991 6.895671 6.652808 46 H 4.586157 5.541058 4.535056 5.966416 3.686343 47 H 2.666694 8.938644 7.669702 8.971522 8.119393 48 H 2.667235 8.011640 6.728038 8.300508 5.950327 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930617 4.789796 0.000000 39 H 3.049355 4.601057 2.388799 0.000000 40 H 4.991455 6.190284 5.969482 4.938538 0.000000 41 H 4.431854 6.197469 4.713957 2.494736 4.285381 42 H 6.209048 6.989446 4.556524 5.338175 4.226658 43 H 6.830717 5.667194 6.562995 8.233763 9.336170 44 H 7.100966 8.264488 3.740772 4.579032 6.583838 45 H 7.983055 6.760904 7.384962 9.195107 11.159199 46 H 5.409459 4.816039 4.413076 5.909758 9.447341 47 H 9.682706 8.515748 8.761862 10.623753 13.249881 48 H 7.714757 7.085842 6.473819 7.966067 11.864725 41 42 43 44 45 41 H 0.000000 42 H 6.128430 0.000000 43 H 10.391948 7.462606 0.000000 44 H 5.479772 4.155134 9.288918 0.000000 45 H 11.553197 9.164730 2.250778 10.217431 0.000000 46 H 8.368623 8.082507 4.773570 7.752411 4.281213 47 H 13.082169 11.134962 4.694801 11.497418 2.449591 48 H 10.391755 10.284690 6.323480 9.390920 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475255 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897533 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1207563234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0809337415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1294 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 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 0.000000533 -0.000003345 -0.000002123 2 9 0.000000302 -0.000003624 -0.000000934 3 9 0.000000321 -0.000000235 -0.000000745 4 8 -0.000000251 0.000001521 0.000000593 5 7 -0.000000502 -0.000001946 0.000002970 6 7 0.000000318 0.000000139 -0.000001346 7 7 -0.000001097 -0.000000381 0.000003899 8 7 -0.000000936 -0.000002359 0.000005123 9 7 -0.000000422 0.000005330 0.000000724 10 6 0.000000084 -0.000000264 -0.000000021 11 6 0.000000558 -0.000000743 -0.000001874 12 6 -0.000000194 -0.000001706 0.000001465 13 6 0.000000079 -0.000000280 -0.000000347 14 6 0.000000730 0.000000958 -0.000003301 15 6 0.000000532 -0.000000999 -0.000001772 16 6 0.000000116 -0.000001958 -0.000000612 17 6 -0.000000078 0.000001330 -0.000000006 18 6 0.000000168 -0.000000578 -0.000001318 19 6 0.000000426 -0.000001950 -0.000000824 20 6 -0.000000005 0.000001364 -0.000000098 21 6 -0.000000889 -0.000003244 0.000003751 22 6 0.000000618 -0.000002528 -0.000001583 23 6 0.000000020 -0.000000269 -0.000000801 24 6 0.000000295 0.000000649 -0.000000850 25 6 -0.000001337 -0.000000533 0.000005339 26 6 0.000000288 -0.000000011 -0.000000892 27 6 0.000000001 0.000002637 -0.000000637 28 6 0.000000023 0.000001138 -0.000000456 29 6 -0.000000191 0.000003772 0.000000100 30 6 -0.000000079 0.000003105 -0.000000117 31 6 -0.000000279 0.000004328 0.000000431 32 1 0.000000701 -0.000001971 -0.000002537 33 1 -0.000000346 -0.000001686 0.000001744 34 1 -0.000000049 -0.000003392 0.000000658 35 1 0.000000565 0.000002308 -0.000002704 36 1 0.000000776 0.000001341 -0.000003374 37 1 0.000001080 0.000000758 -0.000004632 38 1 -0.000000576 0.000001411 0.000001945 39 1 -0.000000167 0.000002634 0.000000409 40 1 0.000000422 -0.000003268 -0.000001245 41 1 -0.000000145 0.000002689 0.000000051 42 1 -0.000000613 -0.000004525 0.000003087 43 1 0.000000587 -0.000003446 -0.000001671 44 1 -0.000001529 0.000000354 0.000006339 45 1 0.000000341 -0.000001523 -0.000001246 46 1 -0.000000009 0.000003097 -0.000000362 47 1 0.000000109 0.000000633 -0.000000522 48 1 -0.000000298 0.000005269 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006339 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000058 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= -5.00D-12 DEPred=-2.51D-11 R= 1.99D-01 Trust test= 1.99D-01 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00157 0.00241 0.00311 0.00321 0.00635 Eigenvalues --- 0.00744 0.00988 0.01368 0.01505 0.01597 Eigenvalues --- 0.01809 0.01893 0.01947 0.02118 0.02123 Eigenvalues --- 0.02180 0.02186 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02245 0.02256 0.02287 0.02305 Eigenvalues --- 0.02316 0.02319 0.02328 0.02337 0.02477 Eigenvalues --- 0.02527 0.02555 0.03190 0.03291 0.03998 Eigenvalues --- 0.04706 0.04921 0.05215 0.05612 0.05670 Eigenvalues --- 0.05752 0.05781 0.05999 0.06445 0.06607 Eigenvalues --- 0.07794 0.08290 0.08701 0.09364 0.12344 Eigenvalues --- 0.14693 0.15380 0.15625 0.15950 0.15993 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16024 Eigenvalues --- 0.16031 0.16055 0.16141 0.16665 0.17427 Eigenvalues --- 0.18569 0.19516 0.21140 0.21957 0.22250 Eigenvalues --- 0.22760 0.23047 0.23276 0.24042 0.24133 Eigenvalues --- 0.24406 0.24747 0.24917 0.25030 0.25097 Eigenvalues --- 0.25286 0.25913 0.26189 0.27293 0.27896 Eigenvalues --- 0.29040 0.29435 0.29811 0.31623 0.32185 Eigenvalues --- 0.32938 0.33401 0.34281 0.34922 0.34969 Eigenvalues --- 0.35054 0.35072 0.35408 0.35493 0.35929 Eigenvalues --- 0.35942 0.35993 0.36003 0.36054 0.36135 Eigenvalues --- 0.36150 0.36286 0.36501 0.36577 0.36622 Eigenvalues --- 0.37881 0.41804 0.42840 0.43004 0.43499 Eigenvalues --- 0.43939 0.45364 0.45926 0.46395 0.46692 Eigenvalues --- 0.47226 0.47386 0.47988 0.48193 0.48506 Eigenvalues --- 0.48933 0.49557 0.49959 0.51807 0.52788 Eigenvalues --- 0.53755 0.54017 0.56438 0.57649 0.62133 Eigenvalues --- 0.65233 0.66728 1.29416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-5.11305700D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50516 0.49484 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 -0.00000 0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 -0.00000 0.00000 2.49524 R14 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 -0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 R32 2.58607 0.00000 -0.00000 0.00000 -0.00000 2.58607 R33 2.77136 0.00000 -0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 -0.00000 0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 -0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 -0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 0.00000 2.64111 R50 2.04162 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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 0.000033 0.000004 NO Predicted change in Energy=-2.235174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573173 2.602388 2 9 0 -3.555965 -0.942263 1.735044 3 9 0 -6.925343 -0.954851 -1.503800 4 8 0 -0.782273 0.312679 -1.216038 5 7 0 -2.180276 1.986192 0.808043 6 7 0 1.562384 -1.045279 0.237839 7 7 0 -1.971439 2.726866 -0.301234 8 7 0 -3.793167 3.458432 0.801938 9 7 0 8.655577 0.780418 -1.744293 10 6 0 -1.502348 -0.185904 -0.116571 11 6 0 -0.864623 -1.548212 0.272386 12 6 0 -1.373797 0.812789 1.053173 13 6 0 -2.968285 -0.396084 -0.486352 14 6 0 -0.773472 -2.475654 -0.936044 15 6 0 0.490710 -1.367170 0.889007 16 6 0 -3.929218 -0.766698 0.446881 17 6 0 -3.407851 -0.222478 -1.795840 18 6 0 2.654874 -0.936545 1.066529 19 6 0 -5.260995 -0.960857 0.140627 20 6 0 -4.735429 -0.407292 -2.156520 21 6 0 -3.275407 2.425742 1.441471 22 6 0 2.395059 -1.185980 2.386774 23 6 0 -5.638980 -0.773566 -1.176843 24 6 0 3.951077 -0.572954 0.484812 25 6 0 -2.963676 3.596883 -0.256571 26 6 0 5.120249 -0.544668 1.252213 27 6 0 4.025842 -0.245109 -0.872697 28 6 0 6.330426 -0.196251 0.684978 29 6 0 5.231511 0.104007 -1.451128 30 6 0 6.392599 0.130813 -0.673646 31 6 0 7.641066 0.489388 -1.264456 32 1 0 -1.520557 -1.988218 1.024415 33 1 0 -0.330048 1.111105 1.134371 34 1 0 -1.696949 0.379132 1.994460 35 1 0 -0.096416 -2.052508 -1.673598 36 1 0 -1.753604 -2.609442 -1.390741 37 1 0 -0.395706 -3.450309 -0.632518 38 1 0 -1.018351 1.250859 -1.305925 39 1 0 -2.679195 0.058501 -2.541333 40 1 0 -5.972367 -1.243644 0.900846 41 1 0 -5.069651 -0.271747 -3.174079 42 1 0 -3.644159 1.973907 2.347058 43 1 0 3.069482 -1.163974 3.225224 44 1 0 -3.084418 4.355389 -1.011569 45 1 0 5.089819 -0.802482 2.301322 46 1 0 3.122189 -0.267654 -1.463140 47 1 0 7.229044 -0.178168 1.284243 48 1 0 5.281153 0.356847 -2.500329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430254 0.000000 3 F 8.720032 4.673647 0.000000 4 O 4.523467 4.239944 6.279073 0.000000 5 N 4.942811 3.365665 6.042352 2.975225 0.000000 6 N 2.557727 5.333829 8.665045 3.074935 4.849995 7 N 5.855495 4.485494 6.288273 2.842408 1.350076 8 N 7.009348 4.504783 5.882519 4.799320 2.183792 9 N 9.330047 12.813866 15.679097 9.464188 11.197501 10 C 3.789011 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122477 6.343442 2.384345 3.809184 12 C 3.545645 2.882188 6.362572 2.397776 1.444774 13 C 4.969486 2.361838 4.123801 2.411107 2.823412 14 C 3.953878 4.150695 6.362446 2.802369 4.992896 15 C 1.743993 4.155948 7.803421 2.978857 4.287861 16 C 5.207839 1.352592 3.580129 3.719357 3.281408 17 C 6.196307 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246716 9.919047 4.310992 5.655783 19 C 6.517452 2.334446 2.339707 4.849885 4.315249 20 C 7.349436 4.101414 2.349807 4.126779 4.587614 21 C 5.786419 3.392397 5.781441 4.212257 1.339309 22 C 1.710950 5.991563 10.102469 5.032064 5.786947 23 C 7.459576 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619393 11.063315 5.107038 6.651856 25 C 6.974158 4.992112 6.161873 4.057720 2.083613 26 C 4.695259 8.698730 12.363663 6.455004 7.739523 27 C 4.961883 8.047989 10.992293 4.852523 6.805843 28 C 6.066075 9.969949 13.456658 7.379929 8.786936 29 C 6.276552 9.405641 12.202994 6.021993 7.973773 30 C 6.749781 10.292094 13.387883 7.197642 8.895618 31 C 8.172932 11.679903 14.639789 8.425332 10.148618 32 H 2.789928 2.396226 6.055694 3.295273 4.034598 33 H 3.242034 3.870874 7.397705 2.523175 2.072585 34 H 3.183080 2.295500 6.430664 3.338914 2.055196 35 H 4.383788 4.981963 6.918665 2.504769 5.178041 36 H 4.821771 3.974735 5.431146 3.084282 5.112392 37 H 3.909446 4.677914 7.044332 3.827533 5.900462 38 H 5.133290 4.527334 6.308476 0.971594 2.521833 39 H 6.389697 4.478577 4.486996 2.327945 3.896567 40 H 6.934933 2.574046 2.602669 5.817251 4.982008 41 H 8.297132 5.180765 2.588447 4.749430 5.413323 42 H 5.647102 2.981004 5.845759 4.862687 2.124070 43 H 2.443400 6.794581 11.059111 6.061463 6.582269 44 H 7.928042 5.985929 6.572187 4.656735 3.121146 45 H 4.425355 8.665436 12.604217 6.935191 7.928484 46 H 4.888333 7.435133 10.071087 3.955081 6.193079 47 H 6.764522 10.821436 14.447252 8.406755 9.666774 48 H 7.096622 9.885380 12.317150 6.198104 8.323041 6 7 8 9 10 6 N 0.000000 7 N 5.196882 0.000000 8 N 7.020224 2.251859 0.000000 9 N 7.587846 10.899750 12.985618 0.000000 10 C 3.202611 2.956074 4.401442 10.332797 0.000000 11 C 2.478809 4.453131 5.824370 10.006184 1.553662 12 C 3.569082 2.419770 3.593870 10.412263 1.543442 13 C 4.633883 3.283411 4.146977 11.750776 1.526396 14 C 2.979966 5.376274 6.881317 10.008108 2.538849 15 C 1.294650 4.923411 6.453342 8.843724 2.525640 16 C 5.502636 4.074010 4.242204 12.867474 2.558221 17 C 5.432871 3.604962 4.521727 12.105154 2.540123 18 C 1.375531 6.057568 7.807885 6.845226 4.386990 19 C 6.824594 4.961423 4.703399 14.151182 3.846314 20 C 6.767749 4.572162 4.958240 13.449893 3.829258 21 C 6.074615 2.197277 1.320427 12.458113 3.520217 22 C 2.308910 6.449965 7.897874 7.754130 4.738846 23 C 7.344031 5.144956 5.023187 14.389969 4.310597 24 C 2.447436 6.825165 8.736473 5.378926 5.500120 25 C 6.502256 1.320401 1.351911 12.047939 4.057654 26 C 3.733359 7.962925 9.781439 4.820109 6.772081 27 C 2.818189 6.717633 8.812351 4.821393 5.579975 28 C 4.863641 8.856534 10.763713 3.501652 7.873686 29 C 4.199519 7.751396 9.888037 3.502529 6.870949 30 C 5.054203 8.765576 10.816664 2.586377 7.920911 31 C 6.446896 9.916369 11.992785 1.159385 9.239897 32 H 3.318488 4.918603 5.905950 10.903431 2.133194 33 H 3.005838 2.714002 4.196862 9.441267 2.149738 34 H 3.967104 3.295058 3.911307 11.014268 2.193988 35 H 2.723916 5.314274 7.082705 9.199340 2.808058 36 H 4.011814 5.450748 6.766591 10.952954 2.749577 37 H 3.221150 6.383586 7.831418 10.052901 3.485283 38 H 3.783603 2.023951 4.125053 9.695276 1.926941 39 H 5.189713 3.555156 4.896726 11.385671 2.706321 40 H 7.566465 5.763451 5.183456 15.002344 4.704787 41 H 7.498228 5.181104 5.599317 13.839553 4.699082 42 H 6.377490 3.221550 2.147887 13.017184 3.914282 43 H 3.348119 7.279109 8.621769 7.725363 5.746812 44 H 7.233326 2.096517 2.143750 12.294096 4.891554 45 H 4.093862 8.312097 9.965490 5.620250 7.048620 46 H 2.435369 6.021812 8.175356 5.638784 4.817289 47 H 5.827339 9.777619 11.616652 3.482228 8.843050 48 H 4.826259 7.940599 10.142391 3.483926 7.210602 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873248 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846004 4.482388 17 C 3.535978 3.650483 1.392163 3.571555 4.870062 18 C 3.659461 4.392099 5.858622 4.258252 2.213720 19 C 4.437391 4.369081 2.443070 4.857128 5.814402 20 C 4.710034 4.805340 2.431539 4.633011 6.124469 21 C 4.792803 2.523592 3.431257 5.994660 5.373550 22 C 3.902226 4.469658 6.135490 4.769063 2.429543 23 C 5.049240 5.067669 2.784220 5.160257 6.495629 24 C 4.918050 5.531510 6.989421 5.287765 3.573275 25 C 5.581919 3.463282 3.999576 6.491100 6.155237 26 C 6.147020 6.637390 8.274604 6.576711 4.716043 27 C 5.189021 5.829599 7.006417 5.292708 4.106066 28 C 7.332582 7.778739 9.374325 7.634707 5.959443 29 C 6.546997 7.099576 8.271489 6.555896 5.487785 30 C 7.508752 7.985230 9.377571 7.629881 6.286344 31 C 8.880340 9.313633 10.674636 8.927697 7.694921 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443639 4.165103 2.622154 34 H 2.715320 1.085590 2.893386 4.194099 3.009560 35 H 2.152047 4.156550 3.521495 1.086941 2.716863 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752822 3.734845 39 H 3.713652 3.897882 2.124422 3.553966 4.883448 40 H 5.155267 5.039738 3.415726 5.649825 6.464268 41 H 5.584778 5.718847 3.413953 5.321951 6.973251 42 H 4.943218 2.859524 3.755246 6.230425 5.512336 43 H 4.933971 5.326173 7.128820 5.814203 3.485580 44 H 6.436500 4.442904 4.781823 7.211749 7.010093 45 H 6.334672 6.778297 8.536353 6.903493 4.844100 46 H 4.532830 5.264321 6.169642 4.508798 3.696784 47 H 8.270932 8.662809 10.352198 8.616749 6.853837 48 H 7.006266 7.558017 8.525036 6.865023 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742380 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407103 4.184590 6.827429 4.135675 4.806587 22 C 6.628383 7.217780 1.368491 7.981918 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882768 7.712200 1.466539 9.226657 9.080719 25 C 4.524152 4.141758 7.339663 5.119417 4.773084 26 C 9.087944 9.062170 2.503222 10.448879 10.429416 27 C 8.080614 7.490828 2.473507 9.369337 8.856318 28 C 10.278249 10.049337 3.768726 11.629358 11.426801 29 C 9.395718 8.652398 3.749720 10.665847 10.004943 30 C 10.421181 9.870813 4.258879 11.732904 11.239282 31 C 11.763414 11.084570 5.685850 13.059121 12.440958 32 H 2.761757 3.825383 4.306044 3.978370 4.790937 33 H 4.117379 4.453925 3.620391 5.440109 5.704636 34 H 2.948042 4.201844 4.640089 4.234937 5.203984 35 H 4.565097 3.785440 4.040206 5.581755 4.945744 36 H 3.392028 2.932275 5.317089 4.167099 3.785124 37 H 4.566463 4.565658 4.302535 5.519616 5.515046 38 H 3.951709 2.849640 4.889362 4.998422 4.158081 39 H 3.342594 1.079652 6.516063 3.859752 2.143161 40 H 2.146629 3.858968 8.634294 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347065 4.695055 7.056082 4.011899 5.209912 43 H 7.540479 8.249445 2.209884 8.885541 9.510645 44 H 5.392266 4.655808 8.078522 5.858968 5.169127 45 H 9.207782 9.451642 2.733431 10.575114 10.796482 46 H 7.322538 6.538666 2.658011 8.563315 7.889387 47 H 11.205104 11.073952 4.641720 12.566683 12.451504 48 H 9.735468 8.736746 4.614400 10.947506 10.051569 21 22 23 24 25 21 C 0.000000 22 C 6.789133 0.000000 23 C 4.762102 8.798592 0.000000 24 C 7.882224 2.532677 9.735016 0.000000 25 C 2.086167 7.653697 5.206244 8.108699 0.000000 26 C 8.907649 3.020790 11.032394 1.398810 9.207536 27 C 8.111539 3.764152 9.684036 1.398536 7.999617 28 C 9.985948 4.400317 12.127091 2.417286 10.082396 29 C 9.280368 4.943583 10.909304 2.417778 8.988227 30 C 10.159270 5.203887 12.076009 2.792551 9.986364 31 C 11.412314 6.607491 13.340253 4.219541 11.096527 32 H 4.768278 4.222755 4.825176 5.677405 5.909050 33 H 3.240019 3.777740 6.089207 4.646075 3.879408 34 H 2.643093 4.398638 5.188977 5.923319 4.126215 35 H 6.313823 4.841997 5.709857 4.819753 6.491900 36 H 5.974143 5.788545 4.302597 6.341007 6.424102 37 H 6.864553 4.693791 5.912120 5.331240 7.509908 38 H 3.744708 5.587985 5.046302 5.588224 3.223238 39 H 4.671406 7.182132 3.363702 7.315518 4.221518 40 H 4.585876 8.498536 2.156133 9.954780 5.815714 41 H 5.639065 9.353117 2.136565 9.739186 5.283302 42 H 1.077135 6.816055 4.893444 8.224480 3.142609 43 H 7.505029 1.076257 9.765650 2.938771 8.437277 44 H 3.126886 8.501775 5.732301 8.719284 1.077002 45 H 9.007651 2.723252 11.278545 2.156183 9.526594 46 H 7.524652 4.024161 8.780432 2.138874 7.309460 47 H 10.823519 5.059513 13.114781 3.397059 10.978007 48 H 9.645354 5.881635 11.057973 3.397750 9.138353 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115555 8.060044 7.489736 8.366107 33 H 5.697474 4.984117 6.802429 6.215302 7.030212 34 H 6.919432 6.431221 8.153806 7.742824 8.521809 35 H 6.168270 4.571777 7.093156 5.752117 6.919112 36 H 7.648422 6.265815 8.688132 7.493882 8.624606 37 H 6.513119 5.466359 7.587195 6.705881 7.675103 38 H 6.888426 5.279157 7.749990 6.355874 7.521733 39 H 8.694029 6.916217 9.573257 7.985605 9.262339 40 H 11.120169 10.203270 12.349184 11.527133 12.540356 41 H 11.113083 9.382168 12.035771 10.451013 11.738713 42 H 9.184593 8.609284 10.342361 9.833628 10.642281 43 H 2.912381 4.307192 4.245362 5.305696 5.284011 44 H 9.820990 8.469927 10.594101 9.349980 10.381478 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347429 3.321928 0.000000 34 H 9.890967 2.564459 1.773120 0.000000 35 H 8.154586 3.051489 4.236475 4.682865 0.000000 36 H 9.893357 2.504637 4.716478 4.516012 1.771004 37 H 8.972751 2.479603 4.892106 4.822745 1.768409 38 H 8.692932 4.021730 2.539357 3.480365 3.449258 39 H 10.407876 4.271541 4.487456 4.651992 3.446748 40 H 13.893073 4.515337 6.118426 4.701977 6.465974 41 H 12.875882 5.759314 6.552774 6.205848 5.491413 42 H 11.941656 4.685883 3.632956 2.541507 6.705532 43 H 6.617418 5.156685 4.593958 5.158955 5.900073 44 H 11.403768 6.843408 4.766234 5.174156 7.101238 45 H 4.570839 6.836193 5.865027 6.895694 6.652788 46 H 4.586158 5.541062 4.534973 5.966357 3.686382 47 H 2.666694 8.938642 7.669717 8.971530 8.119380 48 H 2.667234 8.011643 6.727966 8.300454 5.950356 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930612 4.789796 0.000000 39 H 3.049344 4.601048 2.388798 0.000000 40 H 4.991466 6.190293 5.969476 4.938538 0.000000 41 H 4.431849 6.197464 4.713953 2.494737 4.285381 42 H 6.209059 6.989452 4.556528 5.338193 4.226667 43 H 6.830715 5.667188 6.563011 8.233767 9.336172 44 H 7.100965 8.264489 3.740773 4.579042 6.583824 45 H 7.983036 6.760871 7.384997 9.195117 11.159207 46 H 5.409488 4.816099 4.413012 5.909732 9.447324 47 H 9.682695 8.515731 8.761884 10.623758 13.249886 48 H 7.714782 7.085894 6.473764 7.966043 11.864707 41 42 43 44 45 41 H 0.000000 42 H 6.128453 0.000000 43 H 10.391950 7.462603 0.000000 44 H 5.479779 4.155134 9.288932 0.000000 45 H 11.553204 9.164758 2.250785 10.217486 0.000000 46 H 8.368606 8.082429 4.773565 7.752317 4.281213 47 H 13.082174 11.134969 4.694804 11.497451 2.449592 48 H 10.391738 10.284612 6.323477 9.390822 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897527 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1211181229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0812955453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 236. 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 4.44D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2893 1144. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000658 -0.000003364 -0.000002064 2 9 0.000000390 -0.000003613 -0.000000983 3 9 0.000000187 -0.000000253 -0.000000802 4 8 -0.000000191 0.000001399 0.000000618 5 7 -0.000000761 -0.000001866 0.000003136 6 7 0.000000299 0.000000183 -0.000001426 7 7 -0.000000897 -0.000000192 0.000003989 8 7 -0.000001158 -0.000002496 0.000005232 9 7 -0.000000390 0.000005327 0.000000736 10 6 0.000000003 -0.000000340 -0.000000017 11 6 0.000000519 -0.000000716 -0.000001985 12 6 -0.000000227 -0.000001972 0.000001336 13 6 0.000000078 -0.000000335 -0.000000214 14 6 0.000000751 0.000001063 -0.000003255 15 6 0.000000483 -0.000001039 -0.000001794 16 6 0.000000241 -0.000001946 -0.000000718 17 6 -0.000000060 0.000001345 0.000000019 18 6 0.000000344 -0.000000597 -0.000001337 19 6 0.000000304 -0.000001975 -0.000000901 20 6 -0.000000022 0.000001398 -0.000000167 21 6 -0.000000797 -0.000003073 0.000003670 22 6 0.000000481 -0.000002497 -0.000001593 23 6 0.000000174 -0.000000281 -0.000000571 24 6 0.000000210 0.000000664 -0.000000879 25 6 -0.000001258 -0.000000629 0.000005255 26 6 0.000000199 -0.000000014 -0.000000866 27 6 -0.000000004 0.000002554 -0.000000434 28 6 0.000000078 0.000001191 -0.000000492 29 6 -0.000000129 0.000003771 -0.000000021 30 6 -0.000000114 0.000003097 -0.000000076 31 6 -0.000000288 0.000004328 0.000000389 32 1 0.000000690 -0.000001937 -0.000002529 33 1 -0.000000334 -0.000001685 0.000001703 34 1 -0.000000047 -0.000003327 0.000000754 35 1 0.000000551 0.000002275 -0.000002694 36 1 0.000000772 0.000001336 -0.000003380 37 1 0.000001091 0.000000740 -0.000004625 38 1 -0.000000541 0.000001479 0.000001934 39 1 -0.000000194 0.000002629 0.000000370 40 1 0.000000442 -0.000003269 -0.000001252 41 1 -0.000000123 0.000002695 0.000000042 42 1 -0.000000540 -0.000004473 0.000003038 43 1 0.000000542 -0.000003450 -0.000001650 44 1 -0.000001558 0.000000375 0.000006344 45 1 0.000000367 -0.000001476 -0.000001270 46 1 -0.000000028 0.000003075 -0.000000409 47 1 0.000000106 0.000000653 -0.000000502 48 1 -0.000000300 0.000005237 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006344 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000019 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 94 DE= 2.27D-12 DEPred=-2.24D-11 R=-1.02D-01 Trust test=-1.02D-01 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00124 0.00212 0.00301 0.00352 0.00643 Eigenvalues --- 0.00745 0.00989 0.01374 0.01498 0.01596 Eigenvalues --- 0.01808 0.01892 0.01944 0.02117 0.02123 Eigenvalues --- 0.02180 0.02186 0.02201 0.02229 0.02237 Eigenvalues --- 0.02242 0.02246 0.02256 0.02288 0.02306 Eigenvalues --- 0.02317 0.02319 0.02327 0.02336 0.02477 Eigenvalues --- 0.02526 0.02555 0.03195 0.03286 0.04020 Eigenvalues --- 0.04732 0.04919 0.05242 0.05611 0.05668 Eigenvalues --- 0.05751 0.05773 0.06009 0.06489 0.06611 Eigenvalues --- 0.07817 0.08301 0.08673 0.09378 0.12388 Eigenvalues --- 0.14750 0.15377 0.15630 0.15913 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16022 Eigenvalues --- 0.16031 0.16058 0.16138 0.16645 0.17438 Eigenvalues --- 0.18551 0.19607 0.21282 0.21964 0.22217 Eigenvalues --- 0.22860 0.23076 0.23272 0.24024 0.24082 Eigenvalues --- 0.24422 0.24740 0.24888 0.25016 0.25112 Eigenvalues --- 0.25280 0.25914 0.26213 0.27343 0.27987 Eigenvalues --- 0.29084 0.29473 0.29818 0.31661 0.32218 Eigenvalues --- 0.32945 0.33480 0.34274 0.34913 0.34973 Eigenvalues --- 0.35043 0.35076 0.35397 0.35494 0.35930 Eigenvalues --- 0.35942 0.35986 0.36006 0.36054 0.36147 Eigenvalues --- 0.36153 0.36292 0.36495 0.36587 0.36627 Eigenvalues --- 0.37764 0.41799 0.42855 0.43010 0.43508 Eigenvalues --- 0.43845 0.45379 0.46097 0.46425 0.46642 Eigenvalues --- 0.47237 0.47391 0.47980 0.48193 0.48505 Eigenvalues --- 0.48904 0.49558 0.49943 0.51850 0.52905 Eigenvalues --- 0.53752 0.54029 0.56463 0.57685 0.62287 Eigenvalues --- 0.65279 0.66741 1.29388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-7.73510448D-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: 0.71169 0.28831 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 0.00000 -0.00000 2.65634 R6 1.83605 0.00000 -0.00000 0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 -0.00000 0.00000 -0.00000 2.49520 R13 2.49524 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0.00000 -0.00000 -0.00295 D96 3.13802 0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D98 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D99 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13887 -0.00000 -0.00000 -0.00000 -0.00000 -3.13887 D102 0.00939 -0.00000 -0.00000 0.00000 -0.00000 0.00939 D103 0.00287 0.00000 -0.00000 0.00000 -0.00000 0.00287 D104 -3.13205 0.00000 -0.00000 0.00000 -0.00000 -3.13206 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 -0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D110 -3.14011 0.00000 -0.00000 0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 -0.00000 0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 -0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 -0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 -0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 -0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 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=-4.314647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573153 2.602390 2 9 0 -3.555967 -0.942277 1.735039 3 9 0 -6.925338 -0.954860 -1.503813 4 8 0 -0.782273 0.312692 -1.216029 5 7 0 -2.180288 1.986192 0.808053 6 7 0 1.562387 -1.045275 0.237839 7 7 0 -1.971447 2.726873 -0.301218 8 7 0 -3.793188 3.458424 0.801942 9 7 0 8.655587 0.780387 -1.744304 10 6 0 -1.502349 -0.185898 -0.116565 11 6 0 -0.864620 -1.548205 0.272388 12 6 0 -1.373806 0.812791 1.053182 13 6 0 -2.968284 -0.396082 -0.486351 14 6 0 -0.773467 -2.475644 -0.936045 15 6 0 0.490713 -1.367160 0.889008 16 6 0 -3.929218 -0.766706 0.446876 17 6 0 -3.407848 -0.222469 -1.795839 18 6 0 2.654877 -0.936537 1.066529 19 6 0 -5.260993 -0.960869 0.140618 20 6 0 -4.735424 -0.407286 -2.156524 21 6 0 -3.275427 2.425734 1.441475 22 6 0 2.395061 -1.185964 2.386775 23 6 0 -5.638976 -0.773571 -1.176852 24 6 0 3.951081 -0.572953 0.484810 25 6 0 -2.963689 3.596885 -0.256559 26 6 0 5.120252 -0.544657 1.252213 27 6 0 4.025850 -0.245126 -0.872704 28 6 0 6.330430 -0.196248 0.684975 29 6 0 5.231519 0.103981 -1.451137 30 6 0 6.392606 0.130798 -0.673653 31 6 0 7.641075 0.489364 -1.264465 32 1 0 -1.520553 -1.988215 1.024417 33 1 0 -0.330059 1.111111 1.134385 34 1 0 -1.696960 0.379131 1.994466 35 1 0 -0.096414 -2.052494 -1.673598 36 1 0 -1.753599 -2.609434 -1.390740 37 1 0 -0.395697 -3.450298 -0.632521 38 1 0 -1.018353 1.250871 -1.305912 39 1 0 -2.679192 0.058518 -2.541329 40 1 0 -5.972366 -1.243664 0.900834 41 1 0 -5.069645 -0.271736 -3.174083 42 1 0 -3.644183 1.973892 2.347056 43 1 0 3.069484 -1.163955 3.225225 44 1 0 -3.084429 4.355393 -1.011554 45 1 0 5.089819 -0.802456 2.301325 46 1 0 3.122197 -0.267679 -1.463148 47 1 0 7.229046 -0.178157 1.284242 48 1 0 5.281164 0.356808 -2.500341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523459 4.239945 6.279073 0.000000 5 N 4.942804 3.365669 6.042351 2.975224 0.000000 6 N 2.557727 5.333833 8.665045 3.074936 4.850006 7 N 5.855485 4.485500 6.288277 2.842409 1.350076 8 N 7.009343 4.504787 5.882512 4.799317 2.183792 9 N 9.330047 12.813877 15.679099 9.464196 11.197530 10 C 3.789006 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122475 6.343442 2.384345 3.809185 12 C 3.545638 2.882190 6.362572 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823411 14 C 3.953882 4.150688 6.362441 2.802371 4.992895 15 C 1.743993 4.155949 7.803422 2.978854 4.287864 16 C 5.207839 1.352592 3.580129 3.719357 3.281410 17 C 6.196306 3.606545 3.604776 2.741573 3.628408 18 C 2.534033 6.246721 9.919048 4.310990 5.655792 19 C 6.517454 2.334446 2.339708 4.849885 4.315250 20 C 7.349436 4.101414 2.349807 4.126779 4.587611 21 C 5.786415 3.392400 5.781434 4.212255 1.339309 22 C 1.710950 5.991568 10.102471 5.032058 5.786947 23 C 7.459577 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619400 11.063316 5.107040 6.651872 25 C 6.974149 4.992118 6.161873 4.057719 2.083613 26 C 4.695259 8.698736 12.363664 6.455003 7.739533 27 C 4.961884 8.047999 10.992294 4.852533 6.805870 28 C 6.066074 9.969957 13.456659 7.379930 8.786951 29 C 6.276553 9.405652 12.202995 6.022004 7.973804 30 C 6.749782 10.292103 13.387884 7.197648 8.895642 31 C 8.172932 11.679913 14.639790 8.425339 10.148645 32 H 2.789930 2.396222 6.055697 3.295273 4.034597 33 H 3.242022 3.870875 7.397705 2.523176 2.072585 34 H 3.183076 2.295501 6.430662 3.338914 2.055196 35 H 4.383792 4.981957 6.918658 2.504770 5.178041 36 H 4.821774 3.974725 5.431140 3.084286 5.112391 37 H 3.909453 4.677908 7.044329 3.827534 5.900462 38 H 5.133280 4.527336 6.308478 0.971594 2.521832 39 H 6.389695 4.478577 4.486996 2.327945 3.896562 40 H 6.934936 2.574046 2.602669 5.817251 4.982011 41 H 8.297132 5.180765 2.588447 4.749430 5.413319 42 H 5.647101 2.981004 5.845747 4.862684 2.124070 43 H 2.443399 6.794586 11.059113 6.061456 6.582268 44 H 7.928032 5.985936 6.572190 4.656734 3.121146 45 H 4.425354 8.665440 12.604218 6.935185 7.928486 46 H 4.888334 7.435144 10.071089 3.955096 6.193113 47 H 6.764522 10.821442 14.447253 8.406754 9.666785 48 H 7.096623 9.885392 12.317152 6.198119 8.323079 6 7 8 9 10 6 N 0.000000 7 N 5.196890 0.000000 8 N 7.020235 2.251859 0.000000 9 N 7.587846 10.899778 12.985655 0.000000 10 C 3.202615 2.956076 4.401440 10.332807 0.000000 11 C 2.478809 4.453132 5.824369 10.006184 1.553662 12 C 3.569093 2.419770 3.593870 10.412286 1.543442 13 C 4.633885 3.283414 4.146972 11.750783 1.526396 14 C 2.979962 5.376276 6.881313 10.008100 2.538849 15 C 1.294650 4.923411 6.453344 8.843724 2.525640 16 C 5.502638 4.074016 4.242204 12.867482 2.558221 17 C 5.432872 3.604963 4.521717 12.105158 2.540123 18 C 1.375531 6.057572 7.807895 6.845226 4.386992 19 C 6.824595 4.961429 4.703398 14.151187 3.846314 20 C 6.767749 4.572164 4.958230 13.449895 3.829258 21 C 6.074627 2.197277 1.320427 12.458148 3.520215 22 C 2.308910 6.449961 7.897877 7.754130 4.738845 23 C 7.344032 5.144960 5.023180 14.389972 4.310597 24 C 2.447436 6.825176 8.736491 5.378926 5.500125 25 C 6.502264 1.320401 1.351911 12.047971 4.057653 26 C 3.733360 7.962930 9.781452 4.820108 6.772083 27 C 2.818189 6.717659 8.812381 4.821393 5.579985 28 C 4.863641 8.856544 10.763732 3.501652 7.873691 29 C 4.199519 7.751425 9.888073 3.502529 6.870960 30 C 5.054204 8.765597 10.816694 2.586377 7.920919 31 C 6.446897 9.916394 11.992819 1.159385 9.239906 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005852 2.714001 4.196863 9.441295 2.149738 34 H 3.967117 3.295058 3.911308 11.014293 2.193988 35 H 2.723913 5.314275 7.082700 9.199333 2.808057 36 H 4.011811 5.450752 6.766585 10.952947 2.749578 37 H 3.221142 6.383588 7.831415 10.052885 3.485283 38 H 3.783606 2.023951 4.125051 9.695290 1.926941 39 H 5.189713 3.555154 4.896714 11.385673 2.706321 40 H 7.566467 5.763458 5.183457 15.002351 4.704786 41 H 7.498228 5.181104 5.599304 13.839552 4.699082 42 H 6.377503 3.221550 2.147886 13.017220 3.914278 43 H 3.348119 7.279102 8.621771 7.725363 5.746810 44 H 7.233333 2.096517 2.143750 12.294127 4.891555 45 H 4.093863 8.312092 9.965493 5.620250 7.048619 46 H 2.435369 6.021847 8.175392 5.638784 4.817303 47 H 5.827339 9.777625 11.616668 3.482228 8.843053 48 H 4.826259 7.940637 10.142434 3.483926 7.210616 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889889 3.056800 0.000000 15 C 1.499975 2.873251 3.846982 2.481472 0.000000 16 C 3.167483 3.064726 1.389845 3.845999 4.482389 17 C 3.535980 3.650481 1.392163 3.571556 4.870062 18 C 3.659461 4.392108 5.858624 4.258250 2.213720 19 C 4.437390 4.369081 2.443070 4.857123 5.814403 20 C 4.710036 4.805338 2.431539 4.633010 6.124470 21 C 4.792801 2.523592 3.431252 5.994656 5.373553 22 C 3.902226 4.469659 6.135490 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160253 6.495630 24 C 4.918050 5.531524 6.989425 5.287761 3.573275 25 C 5.581919 3.463282 3.999576 6.491099 6.155238 26 C 6.147020 6.637399 8.274606 6.576709 4.716043 27 C 5.189021 5.829623 7.006423 5.292699 4.106067 28 C 7.332582 7.778752 9.374328 7.634704 5.959443 29 C 6.546997 7.099602 8.271496 6.555886 5.487785 30 C 7.508753 7.985251 9.377577 7.629874 6.286345 31 C 8.880340 9.313655 10.674642 8.927690 7.694921 32 H 1.090598 2.804995 2.629303 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165105 2.622156 34 H 2.715321 1.085590 2.893385 4.194099 3.009565 35 H 2.152047 4.156551 3.521490 1.086941 2.716864 36 H 2.163905 4.222396 2.681848 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425610 2.680740 3.752824 3.734842 39 H 3.713655 3.897880 2.124422 3.553969 4.883448 40 H 5.155265 5.039739 3.415726 5.649818 6.464269 41 H 5.584780 5.718845 3.413953 5.321952 6.973251 42 H 4.943216 2.859524 3.755238 6.230419 5.512340 43 H 4.933971 5.326173 7.128820 5.814204 3.485580 44 H 6.436501 4.442904 4.781824 7.211748 7.010093 45 H 6.334672 6.778299 8.536352 6.903495 4.844101 46 H 4.532830 5.264350 6.169651 4.508785 3.696784 47 H 8.270932 8.662819 10.352200 8.616748 6.853837 48 H 7.006266 7.558048 8.525046 6.865010 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742380 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407101 4.184580 6.827441 4.135671 4.806577 22 C 6.628385 7.217779 1.368491 7.981921 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882772 7.712201 1.466539 9.226661 9.080719 25 C 4.524156 4.141753 7.339670 5.119421 4.773080 26 C 9.087947 9.062170 2.503222 10.448882 10.429416 27 C 8.080621 7.490831 2.473507 9.369342 8.856320 28 C 10.278253 10.049338 3.768726 11.629362 11.426801 29 C 9.395726 8.652402 3.749720 10.665852 10.004945 30 C 10.421187 9.870815 4.258879 11.732909 11.239283 31 C 11.763421 11.084573 5.685850 13.059127 12.440960 32 H 2.761758 3.825387 4.306044 3.978371 4.790941 33 H 4.117379 4.453924 3.620402 5.440109 5.704635 34 H 2.948042 4.201842 4.640101 4.234936 5.203982 35 H 4.565090 3.785437 4.040205 5.581747 4.945739 36 H 3.392020 2.932277 5.317087 4.167090 3.785124 37 H 4.566458 4.565660 4.302530 5.519612 5.515047 38 H 3.951711 2.849640 4.889361 4.998424 4.158082 39 H 3.342594 1.079652 6.516062 3.859753 2.143161 40 H 2.146629 3.858968 8.634298 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347059 4.695044 7.056097 4.011890 5.209899 43 H 7.540481 8.249444 2.209884 8.885544 9.510645 44 H 5.392271 4.655805 8.078527 5.858974 5.169125 45 H 9.207784 9.451640 2.733431 10.575116 10.796480 46 H 7.322546 6.538671 2.658011 8.563321 7.889390 47 H 11.205108 11.073951 4.641720 12.566686 12.451503 48 H 9.735477 8.736751 4.614400 10.947512 10.051572 21 22 23 24 25 21 C 0.000000 22 C 6.789138 0.000000 23 C 4.762094 8.798594 0.000000 24 C 7.882243 2.532677 9.735017 0.000000 25 C 2.086167 7.653695 5.206244 8.108712 0.000000 26 C 8.907664 3.020790 11.032395 1.398810 9.207543 27 C 8.111569 3.764153 9.684039 1.398536 7.999645 28 C 9.985968 4.400316 12.127092 2.417286 10.082409 29 C 9.280402 4.943583 10.909307 2.417778 8.988260 30 C 10.159299 5.203887 12.076011 2.792551 9.986389 31 C 11.412346 6.607491 13.340256 4.219542 11.096556 32 H 4.768276 4.222755 4.825178 5.677405 5.909050 33 H 3.240020 3.777739 6.089207 4.646093 3.879407 34 H 2.643093 4.398644 5.188975 5.923335 4.126216 35 H 6.313820 4.841998 5.709850 4.819749 6.491898 36 H 5.974137 5.788546 4.302591 6.341003 6.424101 37 H 6.864550 4.693792 5.912118 5.331231 7.509908 38 H 3.744705 5.587978 5.046304 5.588228 3.223236 39 H 4.671395 7.182129 3.363702 7.315517 4.221511 40 H 4.585875 8.498540 2.156133 9.954784 5.815720 41 H 5.639054 9.353116 2.136565 9.739185 5.283296 42 H 1.077135 6.816065 4.893432 8.224501 3.142609 43 H 7.505033 1.076257 9.765652 2.938771 8.437273 44 H 3.126886 8.501770 5.732304 8.719295 1.077002 45 H 9.007658 2.723252 11.278545 2.156183 9.526592 46 H 7.524687 4.024162 8.780436 2.138874 7.309495 47 H 10.823536 5.059512 13.114781 3.397059 10.978016 48 H 9.645394 5.881636 11.057976 3.397750 9.138395 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489735 8.366106 33 H 5.697485 4.984147 6.802445 6.215334 7.030237 34 H 6.919444 6.431245 8.153822 7.742849 8.521831 35 H 6.168269 4.571769 7.093154 5.752108 6.919106 36 H 7.648420 6.265808 8.688129 7.493874 8.624601 37 H 6.513115 5.466341 7.587188 6.705863 7.675089 38 H 6.888425 5.279172 7.749993 6.355891 7.521743 39 H 8.694027 6.916219 9.573256 7.985608 9.262340 40 H 11.120173 10.203275 12.349188 11.527140 12.540362 41 H 11.113081 9.382168 12.035769 10.451013 11.738712 42 H 9.184612 8.609315 10.342385 9.833663 10.642312 43 H 2.912380 4.307192 4.245362 5.305697 5.284011 44 H 9.820994 8.469954 10.594113 9.350012 10.381502 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347456 3.321926 0.000000 34 H 9.890990 2.564457 1.773120 0.000000 35 H 8.154580 3.051489 4.236479 4.682867 0.000000 36 H 9.893351 2.504637 4.716480 4.516010 1.771004 37 H 8.972736 2.479603 4.892108 4.822745 1.768409 38 H 8.692945 4.021730 2.539357 3.480364 3.449259 39 H 10.407877 4.271545 4.487455 4.651990 3.446747 40 H 13.893080 4.515337 6.118426 4.701977 6.465965 41 H 12.875881 5.759318 6.552773 6.205846 5.491409 42 H 11.941690 4.685880 3.632958 2.541507 6.705528 43 H 6.617418 5.156685 4.593955 5.158960 5.900075 44 H 11.403797 6.843409 4.766234 5.174157 7.101236 45 H 4.570839 6.836193 5.865029 6.895701 6.652791 46 H 4.586158 5.541061 4.535010 5.966385 3.686369 47 H 2.666694 8.938641 7.669729 8.971543 8.119380 48 H 2.667234 8.011642 6.728004 8.300483 5.950344 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930616 4.789797 0.000000 39 H 3.049352 4.601053 2.388797 0.000000 40 H 4.991456 6.190287 5.969479 4.938538 0.000000 41 H 4.431851 6.197466 4.713954 2.494737 4.285381 42 H 6.209050 6.989448 4.556525 5.338181 4.226660 43 H 6.830716 5.667191 6.563002 8.233763 9.336177 44 H 7.100966 8.264488 3.740772 4.579036 6.583832 45 H 7.983038 6.760873 7.384990 9.195113 11.159210 46 H 5.409478 4.816076 4.413035 5.909737 9.447330 47 H 9.682694 8.515727 8.761884 10.623756 13.249890 48 H 7.714772 7.085871 6.473788 7.966048 11.864714 41 42 43 44 45 41 H 0.000000 42 H 6.128439 0.000000 43 H 10.391949 7.462612 0.000000 44 H 5.479775 4.155134 9.288926 0.000000 45 H 11.553201 9.164769 2.250783 10.217481 0.000000 46 H 8.368607 8.082463 4.773566 7.752351 4.281213 47 H 13.082172 11.134990 4.694803 11.497458 2.449592 48 H 10.391739 10.284651 6.323477 9.390864 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897530 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1207354238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0809128438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3352 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000630 -0.000003373 -0.000002099 2 9 0.000000376 -0.000003601 -0.000000937 3 9 0.000000228 -0.000000247 -0.000000777 4 8 -0.000000205 0.000001429 0.000000633 5 7 -0.000000573 -0.000001874 0.000002967 6 7 0.000000367 0.000000224 -0.000001377 7 7 -0.000001013 -0.000000270 0.000004016 8 7 -0.000001141 -0.000002326 0.000005145 9 7 -0.000000441 0.000005334 0.000000751 10 6 0.000000048 -0.000000350 -0.000000044 11 6 0.000000495 -0.000000641 -0.000001964 12 6 -0.000000258 -0.000001916 0.000001356 13 6 0.000000081 -0.000000316 -0.000000262 14 6 0.000000755 0.000001028 -0.000003258 15 6 0.000000479 -0.000001109 -0.000001774 16 6 0.000000220 -0.000001963 -0.000000685 17 6 -0.000000083 0.000001331 0.000000005 18 6 0.000000332 -0.000000595 -0.000001326 19 6 0.000000300 -0.000001964 -0.000000890 20 6 -0.000000018 0.000001384 -0.000000138 21 6 -0.000000795 -0.000003084 0.000003699 22 6 0.000000527 -0.000002511 -0.000001664 23 6 0.000000137 -0.000000260 -0.000000668 24 6 0.000000192 0.000000654 -0.000000868 25 6 -0.000001263 -0.000000695 0.000005327 26 6 0.000000181 -0.000000032 -0.000000921 27 6 -0.000000028 0.000002559 -0.000000388 28 6 0.000000049 0.000001139 -0.000000370 29 6 -0.000000268 0.000003778 -0.000000066 30 6 -0.000000182 0.000003072 -0.000000000 31 6 -0.000000043 0.000004384 0.000000289 32 1 0.000000691 -0.000001940 -0.000002526 33 1 -0.000000354 -0.000001685 0.000001701 34 1 -0.000000043 -0.000003355 0.000000762 35 1 0.000000566 0.000002289 -0.000002702 36 1 0.000000765 0.000001338 -0.000003380 37 1 0.000001094 0.000000739 -0.000004623 38 1 -0.000000530 0.000001459 0.000001933 39 1 -0.000000197 0.000002608 0.000000376 40 1 0.000000429 -0.000003262 -0.000001244 41 1 -0.000000117 0.000002687 0.000000054 42 1 -0.000000572 -0.000004502 0.000003115 43 1 0.000000538 -0.000003441 -0.000001656 44 1 -0.000001561 0.000000353 0.000006362 45 1 0.000000376 -0.000001489 -0.000001275 46 1 -0.000000016 0.000003093 -0.000000406 47 1 0.000000125 0.000000647 -0.000000521 48 1 -0.000000281 0.000005273 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006362 RMS 0.000001917 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 0.000000031 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= -1.91D-11 DEPred=-4.31D-12 R= 4.43D+00 Trust test= 4.43D+00 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00148 0.00243 0.00306 0.00365 0.00634 Eigenvalues --- 0.00746 0.00990 0.01361 0.01494 0.01597 Eigenvalues --- 0.01808 0.01891 0.01952 0.02119 0.02123 Eigenvalues --- 0.02180 0.02186 0.02201 0.02228 0.02238 Eigenvalues --- 0.02242 0.02245 0.02256 0.02288 0.02305 Eigenvalues --- 0.02316 0.02319 0.02328 0.02338 0.02476 Eigenvalues --- 0.02525 0.02554 0.03191 0.03288 0.03995 Eigenvalues --- 0.04685 0.04922 0.05221 0.05614 0.05667 Eigenvalues --- 0.05733 0.05761 0.05998 0.06444 0.06607 Eigenvalues --- 0.07803 0.08305 0.08679 0.09369 0.12334 Eigenvalues --- 0.14676 0.15381 0.15627 0.15953 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16024 Eigenvalues --- 0.16031 0.16052 0.16139 0.16659 0.17434 Eigenvalues --- 0.18542 0.19510 0.21154 0.21952 0.22254 Eigenvalues --- 0.22756 0.23044 0.23286 0.24039 0.24155 Eigenvalues --- 0.24403 0.24748 0.24910 0.25033 0.25096 Eigenvalues --- 0.25273 0.25915 0.26231 0.27281 0.27877 Eigenvalues --- 0.29043 0.29470 0.29811 0.31573 0.32081 Eigenvalues --- 0.32922 0.33383 0.34188 0.34916 0.34968 Eigenvalues --- 0.35056 0.35073 0.35409 0.35482 0.35932 Eigenvalues --- 0.35950 0.35991 0.36005 0.36055 0.36134 Eigenvalues --- 0.36151 0.36276 0.36502 0.36559 0.36630 Eigenvalues --- 0.37797 0.41803 0.42840 0.43017 0.43499 Eigenvalues --- 0.43753 0.45311 0.45916 0.46371 0.46826 Eigenvalues --- 0.47231 0.47395 0.48057 0.48193 0.48505 Eigenvalues --- 0.48919 0.49579 0.49905 0.51826 0.52800 Eigenvalues --- 0.53756 0.53962 0.56485 0.57669 0.62064 Eigenvalues --- 0.65254 0.66821 1.29408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.14162209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47631201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 0.00000 0.00000 -0.00000 -0.00000 1.92978 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 -0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 -0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 -0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92432 0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 0.00000 0.00000 2.06747 A61 2.08360 0.00000 0.00000 -0.00000 -0.00000 2.08360 A62 2.13212 -0.00000 0.00000 0.00000 0.00000 2.13212 A63 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 0.00000 0.00000 0.00000 0.00000 2.00433 A67 2.12302 -0.00000 0.00000 0.00000 0.00000 2.12302 A68 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.430474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742501 -1.573195 2.602390 2 9 0 -3.555962 -0.942239 1.735053 3 9 0 -6.925348 -0.954843 -1.503783 4 8 0 -0.782272 0.312658 -1.216049 5 7 0 -2.180258 1.986194 0.808024 6 7 0 1.562380 -1.045285 0.237844 7 7 0 -1.971420 2.726859 -0.301258 8 7 0 -3.793142 3.458441 0.801911 9 7 0 8.655558 0.780467 -1.744284 10 6 0 -1.502345 -0.185913 -0.116575 11 6 0 -0.864626 -1.548222 0.272390 12 6 0 -1.373784 0.812788 1.053161 13 6 0 -2.968284 -0.396088 -0.486350 14 6 0 -0.773479 -2.475671 -0.936034 15 6 0 0.490707 -1.367182 0.889011 16 6 0 -3.929217 -0.766686 0.446889 17 6 0 -3.407852 -0.222494 -1.795839 18 6 0 2.654870 -0.936555 1.066534 19 6 0 -5.260996 -0.960840 0.140640 20 6 0 -4.735432 -0.407304 -2.156514 21 6 0 -3.275387 2.425752 1.441450 22 6 0 2.395057 -1.186001 2.386777 23 6 0 -5.638983 -0.773562 -1.176831 24 6 0 3.951071 -0.572954 0.484817 25 6 0 -2.963652 3.596880 -0.256599 26 6 0 5.120252 -0.544713 1.252206 27 6 0 4.025824 -0.245054 -0.872679 28 6 0 6.330425 -0.196283 0.684972 29 6 0 5.231489 0.104075 -1.451109 30 6 0 6.392586 0.130838 -0.673639 31 6 0 7.641051 0.489426 -1.264448 32 1 0 -1.520563 -1.988220 1.024422 33 1 0 -0.330033 1.111098 1.134351 34 1 0 -1.696934 0.379141 1.994453 35 1 0 -0.096422 -2.052533 -1.673590 36 1 0 -1.753612 -2.609458 -1.390730 37 1 0 -0.395718 -3.450326 -0.632502 38 1 0 -1.018344 1.250839 -1.305941 39 1 0 -2.679196 0.058472 -2.541337 40 1 0 -5.972368 -1.243615 0.900864 41 1 0 -5.069656 -0.271769 -3.174074 42 1 0 -3.644139 1.973924 2.347041 43 1 0 3.069481 -1.163996 3.225227 44 1 0 -3.084393 4.355381 -1.011603 45 1 0 5.089831 -0.802574 2.301304 46 1 0 3.122163 -0.267566 -1.463112 47 1 0 7.229051 -0.178235 1.284227 48 1 0 5.281122 0.356960 -2.500300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720030 4.673648 0.000000 4 O 4.523477 4.239944 6.279072 0.000000 5 N 4.942824 3.365659 6.042354 2.975224 0.000000 6 N 2.557727 5.333823 8.665043 3.074931 4.849979 7 N 5.855510 4.485489 6.288275 2.842407 1.350076 8 N 7.009361 4.504775 5.882518 4.799318 2.183792 9 N 9.330047 12.813849 15.679088 9.464170 11.197453 10 C 3.789018 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122480 6.343441 2.384346 3.809184 12 C 3.545658 2.882186 6.362573 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411106 2.823412 14 C 3.953872 4.150702 6.362449 2.802368 4.992895 15 C 1.743992 4.155946 7.803420 2.978861 4.287859 16 C 5.207840 1.352592 3.580129 3.719356 3.281406 17 C 6.196309 3.606545 3.604776 2.741572 3.628415 18 C 2.534032 6.246710 9.919045 4.310993 5.655771 19 C 6.517451 2.334446 2.339708 4.849884 4.315248 20 C 7.349436 4.101414 2.349807 4.126778 4.587617 21 C 5.786431 3.392388 5.781440 4.212255 1.339309 22 C 1.710950 5.991560 10.102467 5.032072 5.786949 23 C 7.459575 3.584201 1.339588 4.976852 4.849606 24 C 3.972344 7.619383 11.063312 5.107033 6.651833 25 C 6.974172 4.992106 6.161874 4.057719 2.083613 26 C 4.695261 8.698727 12.363663 6.455010 7.739524 27 C 4.961882 8.047969 10.992282 4.852497 6.805782 28 C 6.066076 9.969943 13.456656 7.379929 8.786926 29 C 6.276551 9.405620 12.202982 6.021966 7.973709 30 C 6.749781 10.292079 13.387876 7.197628 8.895579 31 C 8.172932 11.679887 14.639781 8.425316 10.148574 32 H 2.789926 2.396230 6.055691 3.295273 4.034599 33 H 3.242052 3.870873 7.397705 2.523173 2.072586 34 H 3.183088 2.295499 6.430667 3.338914 2.055196 35 H 4.383783 4.981968 6.918670 2.504767 5.178039 36 H 4.821766 3.974745 5.431150 3.084279 5.112393 37 H 3.909436 4.677922 7.044334 3.827532 5.900462 38 H 5.133302 4.527332 6.308476 0.971594 2.521832 39 H 6.389701 4.478577 4.486996 2.327944 3.896572 40 H 6.934932 2.574047 2.602669 5.817250 4.982006 41 H 8.297133 5.180765 2.588447 4.749429 5.413328 42 H 5.647112 2.980993 5.845755 4.862684 2.124070 43 H 2.443400 6.794578 11.059109 6.061471 6.582273 44 H 7.928057 5.985924 6.572189 4.656734 3.121146 45 H 4.425357 8.665441 12.604221 6.935207 7.928511 46 H 4.888329 7.435106 10.071072 3.955036 6.192993 47 H 6.764524 10.821434 14.447253 8.406761 9.666778 48 H 7.096621 9.885352 12.317135 6.198065 8.322956 6 7 8 9 10 6 N 0.000000 7 N 5.196868 0.000000 8 N 7.020209 2.251859 0.000000 9 N 7.587845 10.899699 12.985561 0.000000 10 C 3.202604 2.956075 4.401441 10.332780 0.000000 11 C 2.478809 4.453131 5.824369 10.006182 1.553662 12 C 3.569066 2.419770 3.593870 10.412226 1.543442 13 C 4.633878 3.283412 4.146975 11.750762 1.526396 14 C 2.979972 5.376274 6.881316 10.008120 2.538849 15 C 1.294650 4.923411 6.453339 8.843723 2.525640 16 C 5.502632 4.074009 4.242199 12.867459 2.558221 17 C 5.432868 3.604967 4.521729 12.105142 2.540123 18 C 1.375530 6.057558 7.807873 6.845226 4.386986 19 C 6.824591 4.961422 4.703394 14.151169 3.846314 20 C 6.767747 4.572167 4.958243 13.449883 3.829257 21 C 6.074599 2.197277 1.320427 12.458063 3.520215 22 C 2.308910 6.449970 7.897876 7.754130 4.738849 23 C 7.344029 5.144958 5.023185 14.389959 4.310596 24 C 2.447435 6.825143 8.736449 5.378926 5.500111 25 C 6.502241 1.320401 1.351911 12.047881 4.057653 26 C 3.733358 7.962929 9.781442 4.820109 6.772082 27 C 2.818189 6.717568 8.812284 4.821393 5.579950 28 C 4.863639 8.856525 10.763703 3.501653 7.873683 29 C 4.199518 7.751325 9.887964 3.502529 6.870924 30 C 5.054202 8.765534 10.816619 2.586377 7.920896 31 C 6.446896 9.916321 11.992733 1.159385 9.239880 32 H 3.318489 4.918604 5.905950 10.903432 2.133194 33 H 3.005817 2.714001 4.196863 9.441224 2.149737 34 H 3.967088 3.295058 3.911308 11.014233 2.193989 35 H 2.723922 5.314272 7.082702 9.199350 2.808057 36 H 4.011819 5.450749 6.766591 10.952964 2.749577 37 H 3.221160 6.383586 7.831417 10.052924 3.485283 38 H 3.783595 2.023950 4.125052 9.695245 1.926942 39 H 5.189710 3.555164 4.896731 11.385659 2.706321 40 H 7.566462 5.763449 5.183448 15.002331 4.704786 41 H 7.498227 5.181110 5.599322 13.839545 4.699082 42 H 6.377474 3.221550 2.147886 13.017137 3.914279 43 H 3.348119 7.279116 8.621773 7.725363 5.746815 44 H 7.233312 2.096517 2.143750 12.294034 4.891554 45 H 4.093859 8.312128 9.965522 5.620251 7.048631 46 H 2.435369 6.021716 8.175262 5.638785 4.817251 47 H 5.827337 9.777627 11.616659 3.482229 8.843053 48 H 4.826259 7.940502 10.142291 3.483925 7.210568 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526027 3.889887 3.056804 0.000000 15 C 1.499975 2.873245 3.846981 2.481472 0.000000 16 C 3.167486 3.064725 1.389845 3.846010 4.482387 17 C 3.535976 3.650485 1.392162 3.571553 4.870061 18 C 3.659461 4.392088 5.858619 4.258255 2.213720 19 C 4.437392 4.369081 2.443070 4.857134 5.814401 20 C 4.710032 4.805342 2.431539 4.633010 6.124468 21 C 4.792801 2.523592 3.431255 5.994658 5.373546 22 C 3.902226 4.469659 6.135491 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160260 6.495628 24 C 4.918049 5.531489 6.989415 5.287771 3.573274 25 C 5.581919 3.463282 3.999575 6.491099 6.155236 26 C 6.147018 6.637389 8.274605 6.576706 4.716042 27 C 5.189020 5.829550 7.006398 5.292729 4.106065 28 C 7.332580 7.778730 9.374322 7.634706 5.959442 29 C 6.546996 7.099526 8.271469 6.555916 5.487784 30 C 7.508751 7.985199 9.377559 7.629891 6.286343 31 C 8.880339 9.313599 10.674622 8.927708 7.694920 32 H 1.090598 2.804998 2.629299 2.153865 2.109320 33 H 2.846181 1.088576 3.443639 4.165099 2.622151 34 H 2.715320 1.085590 2.893388 4.194100 3.009554 35 H 2.152047 4.156547 3.521497 1.086941 2.716864 36 H 2.163905 4.222397 2.681853 1.088718 3.431827 37 H 2.157940 4.687453 3.995977 1.088480 2.727680 38 H 3.217064 2.425610 2.680739 3.752821 3.734846 39 H 3.713649 3.897885 2.124422 3.553960 4.883447 40 H 5.155268 5.039737 3.415726 5.649832 6.464267 41 H 5.584776 5.718849 3.413953 5.321949 6.973250 42 H 4.943216 2.859524 3.755242 6.230423 5.512331 43 H 4.933971 5.326176 7.128821 5.814200 3.485580 44 H 6.436500 4.442905 4.781823 7.211748 7.010092 45 H 6.334669 6.778316 8.536361 6.903478 4.844099 46 H 4.532829 5.264251 6.169613 4.508832 3.696782 47 H 8.270930 8.662810 10.352200 8.616743 6.853836 48 H 7.006265 7.557952 8.525009 6.865051 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615363 6.742378 0.000000 19 C 1.380260 2.780153 7.969869 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407097 4.184591 6.827417 4.135669 4.806588 22 C 6.628381 7.217782 1.368491 7.981916 8.490685 23 C 2.357925 2.380082 8.593442 1.383357 1.382146 24 C 7.882760 7.712196 1.466539 9.226651 9.080716 25 C 4.524149 4.141762 7.339653 5.119415 4.773088 26 C 9.087943 9.062172 2.503222 10.448878 10.429418 27 C 8.080596 7.490812 2.473506 9.369322 8.856306 28 C 10.278245 10.049336 3.768726 11.629355 11.426800 29 C 9.395699 8.652381 3.749720 10.665831 10.004929 30 C 10.421169 9.870804 4.258879 11.732894 11.239275 31 C 11.763401 11.084560 5.685850 13.059110 12.440950 32 H 2.761758 3.825379 4.306044 3.978369 4.790932 33 H 4.117378 4.453925 3.620377 5.440109 5.704636 34 H 2.948043 4.201847 4.640075 4.234939 5.203987 35 H 4.565102 3.785440 4.040209 5.581760 4.945746 36 H 3.392036 2.932272 5.317092 4.167107 3.785123 37 H 4.566468 4.565656 4.302540 5.519622 5.515045 38 H 3.951709 2.849642 4.889359 4.998422 4.158083 39 H 3.342594 1.079652 6.516062 3.859753 2.143162 40 H 2.146629 3.858968 8.634290 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347057 4.695055 7.056069 4.011892 5.209911 43 H 7.540477 8.249447 2.209884 8.885539 9.510645 44 H 5.392263 4.655813 8.078514 5.858966 5.169132 45 H 9.207789 9.451650 2.733430 10.575119 10.796488 46 H 7.322513 6.538642 2.658010 8.563294 7.889368 47 H 11.205104 11.073954 4.641720 12.566683 12.451506 48 H 9.735444 8.736722 4.614399 10.947485 10.051550 21 22 23 24 25 21 C 0.000000 22 C 6.789134 0.000000 23 C 4.762100 8.798591 0.000000 24 C 7.882200 2.532677 9.735011 0.000000 25 C 2.086167 7.653702 5.206245 8.108675 0.000000 26 C 8.907650 3.020792 11.032394 1.398810 9.207540 27 C 8.111478 3.764151 9.684024 1.398536 7.999549 28 C 9.985938 4.400318 12.127089 2.417286 10.082387 29 C 9.280303 4.943582 10.909291 2.417777 8.988152 30 C 10.159229 5.203887 12.076000 2.792551 9.986319 31 C 11.412268 6.607491 13.340244 4.219542 11.096475 32 H 4.768278 4.222754 4.825172 5.677405 5.909050 33 H 3.240021 3.777744 6.089208 4.646050 3.879408 34 H 2.643093 4.398634 5.188979 5.923297 4.126216 35 H 6.313820 4.841996 5.709861 4.819758 6.491898 36 H 5.974143 5.788544 4.302601 6.341012 6.424102 37 H 6.864552 4.693787 5.912122 5.331251 7.509908 38 H 3.744706 5.587992 5.046303 5.588213 3.223236 39 H 4.671409 7.182135 3.363702 7.315514 4.221525 40 H 4.585869 8.498533 2.156134 9.954773 5.815710 41 H 5.639067 9.353118 2.136565 9.739184 5.283309 42 H 1.077135 6.816055 4.893440 8.224456 3.142609 43 H 7.505031 1.076257 9.765648 2.938771 8.437283 44 H 3.126886 8.501780 5.732302 8.719261 1.077002 45 H 9.007680 2.723256 11.278550 2.156183 9.526629 46 H 7.524566 4.024158 8.780414 2.138873 7.309362 47 H 10.823524 5.059516 13.114782 3.397059 10.978016 48 H 9.645266 5.881634 11.057954 3.397750 9.138249 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115557 8.060043 7.489737 8.366107 33 H 5.697474 4.984055 6.802418 6.215241 7.030174 34 H 6.919427 6.431176 8.153794 7.742777 8.521778 35 H 6.168265 4.571799 7.093154 5.752138 6.919121 36 H 7.648417 6.265833 8.688130 7.493900 8.624615 37 H 6.513112 5.466396 7.587195 6.705918 7.675122 38 H 6.888431 5.279113 7.749988 6.355828 7.521708 39 H 8.694032 6.916201 9.573257 7.985588 9.262330 40 H 11.120167 10.203255 12.349179 11.527118 12.540345 41 H 11.113086 9.382157 12.035771 10.451002 11.738708 42 H 9.184593 8.609227 10.342351 9.833568 10.642243 43 H 2.912384 4.307189 4.245365 5.305695 5.284011 44 H 9.820996 8.469857 10.594094 9.349901 10.381431 45 H 1.080751 3.393686 2.125840 3.862988 3.379159 46 H 3.382621 1.079686 3.861644 2.141849 3.387870 47 H 2.140646 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347388 3.321930 0.000000 34 H 9.890933 2.564462 1.773120 0.000000 35 H 8.154596 3.051489 4.236468 4.682863 0.000000 36 H 9.893367 2.504637 4.716476 4.516016 1.771004 37 H 8.972773 2.479603 4.892104 4.822746 1.768409 38 H 8.692904 4.021731 2.539354 3.480365 3.449256 39 H 10.407865 4.271536 4.487457 4.651995 3.446744 40 H 13.893062 4.515337 6.118425 4.701979 6.465980 41 H 12.875875 5.759308 6.552775 6.205852 5.491414 42 H 11.941612 4.685881 3.632958 2.541507 6.705529 43 H 6.617419 5.156684 4.593965 5.158952 5.900071 44 H 11.403713 6.843409 4.766234 5.174157 7.101236 45 H 4.570840 6.836190 5.865053 6.895708 6.652773 46 H 4.586159 5.541064 4.534886 5.966296 3.686420 47 H 2.666694 8.938640 7.669719 8.971527 8.119373 48 H 2.667234 8.011646 6.727888 8.300396 5.950385 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930610 4.789795 0.000000 39 H 3.049336 4.601042 2.388802 0.000000 40 H 4.991476 6.190300 5.969475 4.938538 0.000000 41 H 4.431845 6.197460 4.713956 2.494737 4.285381 42 H 6.209059 6.989450 4.556526 5.338194 4.226657 43 H 6.830713 5.667184 6.563019 8.233770 9.336168 44 H 7.100965 8.264488 3.740772 4.579051 6.583820 45 H 7.983022 6.760847 7.385020 9.195126 11.159211 46 H 5.409517 4.816156 4.412942 5.909707 9.447304 47 H 9.682689 8.515722 8.761891 10.623762 13.249885 48 H 7.714808 7.085945 6.473700 7.966018 11.864687 41 42 43 44 45 41 H 0.000000 42 H 6.128453 0.000000 43 H 10.391952 7.462603 0.000000 44 H 5.479787 4.155134 9.288940 0.000000 45 H 11.553211 9.164784 2.250794 10.217523 0.000000 46 H 8.368590 8.082351 4.773561 7.752215 4.281212 47 H 13.082178 11.134973 4.694808 11.497462 2.449593 48 H 10.391722 10.284531 6.323474 9.390710 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897522 0.0621768 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1220060550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0821834687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3316 2794. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3326 2924. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000727 -0.000003447 -0.000002014 2 9 0.000000401 -0.000003601 -0.000001060 3 9 0.000000222 -0.000000249 -0.000000773 4 8 -0.000000103 0.000001309 0.000000646 5 7 -0.000000823 -0.000001994 0.000002994 6 7 0.000000299 0.000000195 -0.000001513 7 7 -0.000000826 -0.000000179 0.000004111 8 7 -0.000001317 -0.000002551 0.000005133 9 7 -0.000000288 0.000005341 0.000000698 10 6 0.000000067 -0.000000207 -0.000000085 11 6 0.000000464 -0.000000700 -0.000001894 12 6 -0.000000272 -0.000001897 0.000001307 13 6 0.000000011 -0.000000368 -0.000000113 14 6 0.000000755 0.000001000 -0.000003301 15 6 0.000000432 -0.000000970 -0.000001807 16 6 0.000000184 -0.000002015 -0.000000686 17 6 -0.000000090 0.000001350 -0.000000041 18 6 0.000000305 -0.000000705 -0.000001296 19 6 0.000000457 -0.000001953 -0.000000811 20 6 -0.000000015 0.000001406 -0.000000187 21 6 -0.000000631 -0.000002981 0.000003857 22 6 0.000000457 -0.000002399 -0.000001616 23 6 0.000000079 -0.000000286 -0.000000654 24 6 0.000000210 0.000000667 -0.000000829 25 6 -0.000001259 -0.000000553 0.000005268 26 6 0.000000272 -0.000000024 -0.000000796 27 6 0.000000063 0.000002596 -0.000000588 28 6 0.000000153 0.000001191 -0.000000410 29 6 -0.000000195 0.000003770 -0.000000098 30 6 -0.000000107 0.000003097 -0.000000091 31 6 -0.000000516 0.000004283 0.000000470 32 1 0.000000689 -0.000001911 -0.000002571 33 1 -0.000000362 -0.000001660 0.000001764 34 1 -0.000000056 -0.000003347 0.000000723 35 1 0.000000578 0.000002264 -0.000002736 36 1 0.000000811 0.000001349 -0.000003355 37 1 0.000001083 0.000000752 -0.000004622 38 1 -0.000000598 0.000001438 0.000001968 39 1 -0.000000218 0.000002642 0.000000379 40 1 0.000000414 -0.000003277 -0.000001253 41 1 -0.000000117 0.000002698 0.000000015 42 1 -0.000000507 -0.000004473 0.000003018 43 1 0.000000547 -0.000003449 -0.000001627 44 1 -0.000001535 0.000000352 0.000006337 45 1 0.000000379 -0.000001454 -0.000001290 46 1 0.000000013 0.000003072 -0.000000413 47 1 0.000000075 0.000000651 -0.000000492 48 1 -0.000000315 0.000005223 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006337 RMS 0.000001917 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 0.000000051 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= -2.50D-11 DEPred=-1.43D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00133 0.00211 0.00300 0.00353 0.00639 Eigenvalues --- 0.00747 0.00989 0.01389 0.01491 0.01598 Eigenvalues --- 0.01818 0.01891 0.01946 0.02118 0.02123 Eigenvalues --- 0.02180 0.02187 0.02202 0.02229 0.02237 Eigenvalues --- 0.02242 0.02247 0.02256 0.02288 0.02306 Eigenvalues --- 0.02316 0.02320 0.02326 0.02335 0.02478 Eigenvalues --- 0.02531 0.02566 0.03185 0.03288 0.04017 Eigenvalues --- 0.04785 0.04924 0.05249 0.05617 0.05672 Eigenvalues --- 0.05759 0.05771 0.06006 0.06550 0.06608 Eigenvalues --- 0.07833 0.08305 0.08677 0.09362 0.12413 Eigenvalues --- 0.14832 0.15366 0.15630 0.15983 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16011 0.16031 Eigenvalues --- 0.16039 0.16057 0.16139 0.16790 0.17439 Eigenvalues --- 0.18608 0.19580 0.21305 0.21958 0.22295 Eigenvalues --- 0.22847 0.23078 0.23316 0.24067 0.24263 Eigenvalues --- 0.24424 0.24747 0.24943 0.25067 0.25124 Eigenvalues --- 0.25288 0.25911 0.26252 0.27305 0.27965 Eigenvalues --- 0.29075 0.29509 0.29808 0.31719 0.32278 Eigenvalues --- 0.32922 0.33456 0.34207 0.34942 0.34978 Eigenvalues --- 0.35070 0.35078 0.35441 0.35489 0.35933 Eigenvalues --- 0.35958 0.35996 0.36010 0.36061 0.36149 Eigenvalues --- 0.36157 0.36284 0.36519 0.36585 0.36637 Eigenvalues --- 0.37731 0.41820 0.42866 0.43032 0.43504 Eigenvalues --- 0.43750 0.45341 0.46096 0.46398 0.46858 Eigenvalues --- 0.47245 0.47404 0.48128 0.48198 0.48508 Eigenvalues --- 0.49014 0.49605 0.50031 0.51876 0.52903 Eigenvalues --- 0.53775 0.54000 0.56510 0.57667 0.62285 Eigenvalues --- 0.65324 0.66745 1.29461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-4.66051560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46602 0.53398 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 -0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 0.00000 2.93600 R17 2.91668 0.00000 -0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 -0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 -0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 -0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 -0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 -0.00000 0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 -0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 -0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R49 2.64111 0.00000 -0.00000 0.00000 0.00000 2.64111 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.630809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573174 2.602389 2 9 0 -3.555964 -0.942260 1.735045 3 9 0 -6.925343 -0.954852 -1.503798 4 8 0 -0.782272 0.312676 -1.216039 5 7 0 -2.180274 1.986193 0.808040 6 7 0 1.562384 -1.045279 0.237841 7 7 0 -1.971437 2.726866 -0.301238 8 7 0 -3.793166 3.458433 0.801931 9 7 0 8.655575 0.780423 -1.744293 10 6 0 -1.502348 -0.185905 -0.116570 11 6 0 -0.864623 -1.548213 0.272388 12 6 0 -1.373796 0.812789 1.053172 13 6 0 -2.968285 -0.396085 -0.486351 14 6 0 -0.773472 -2.475656 -0.936041 15 6 0 0.490710 -1.367170 0.889009 16 6 0 -3.929218 -0.766697 0.446882 17 6 0 -3.407851 -0.222480 -1.795840 18 6 0 2.654874 -0.936545 1.066530 19 6 0 -5.260995 -0.960856 0.140628 20 6 0 -4.735428 -0.407294 -2.156519 21 6 0 -3.275407 2.425744 1.441466 22 6 0 2.395059 -1.185981 2.386775 23 6 0 -5.638979 -0.773567 -1.176842 24 6 0 3.951076 -0.572954 0.484813 25 6 0 -2.963673 3.596882 -0.256577 26 6 0 5.120251 -0.544681 1.252211 27 6 0 4.025838 -0.245095 -0.872693 28 6 0 6.330427 -0.196263 0.684975 29 6 0 5.231506 0.104023 -1.451124 30 6 0 6.392597 0.130816 -0.673645 31 6 0 7.641064 0.489392 -1.264456 32 1 0 -1.520558 -1.988217 1.024418 33 1 0 -0.330047 1.111105 1.134369 34 1 0 -1.696949 0.379135 1.994459 35 1 0 -0.096416 -2.052512 -1.673594 36 1 0 -1.753604 -2.609444 -1.390737 37 1 0 -0.395707 -3.450311 -0.632512 38 1 0 -1.018350 1.250856 -1.305927 39 1 0 -2.679195 0.058497 -2.541333 40 1 0 -5.972367 -1.243641 0.900848 41 1 0 -5.069651 -0.271751 -3.174079 42 1 0 -3.644159 1.973910 2.347053 43 1 0 3.069482 -1.163974 3.225226 44 1 0 -3.084415 4.355387 -1.011577 45 1 0 5.089823 -0.802508 2.301317 46 1 0 3.122183 -0.267630 -1.463133 47 1 0 7.229048 -0.178190 1.284237 48 1 0 5.281146 0.356875 -2.500323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720032 4.673647 0.000000 4 O 4.523468 4.239944 6.279073 0.000000 5 N 4.942814 3.365665 6.042352 2.975224 0.000000 6 N 2.557727 5.333828 8.665044 3.074934 4.849994 7 N 5.855498 4.485494 6.288274 2.842408 1.350076 8 N 7.009351 4.504783 5.882517 4.799319 2.183792 9 N 9.330047 12.813864 15.679095 9.464185 11.197496 10 C 3.789012 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122477 6.343441 2.384346 3.809184 12 C 3.545648 2.882188 6.362572 2.397776 1.444774 13 C 4.969487 2.361838 4.123801 2.411107 2.823412 14 C 3.953877 4.150695 6.362445 2.802369 4.992896 15 C 1.743993 4.155947 7.803421 2.978857 4.287861 16 C 5.207840 1.352592 3.580129 3.719357 3.281408 17 C 6.196307 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246715 9.919047 4.310992 5.655782 19 C 6.517452 2.334446 2.339707 4.849885 4.315249 20 C 7.349437 4.101414 2.349807 4.126779 4.587614 21 C 5.786422 3.392396 5.781440 4.212257 1.339309 22 C 1.710950 5.991564 10.102469 5.032065 5.786948 23 C 7.459576 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619392 11.063315 5.107037 6.651855 25 C 6.974160 4.992112 6.161873 4.057720 2.083613 26 C 4.695259 8.698731 12.363664 6.455006 7.739528 27 C 4.961883 8.047986 10.992290 4.852517 6.805831 28 C 6.066075 9.969950 13.456658 7.379930 8.786939 29 C 6.276552 9.405638 12.202990 6.021987 7.973762 30 C 6.749781 10.292092 13.387881 7.197639 8.895613 31 C 8.172932 11.679901 14.639787 8.425329 10.148613 32 H 2.789928 2.396225 6.055694 3.295273 4.034598 33 H 3.242036 3.870874 7.397705 2.523175 2.072585 34 H 3.183082 2.295500 6.430664 3.338914 2.055196 35 H 4.383787 4.981963 6.918665 2.504770 5.178041 36 H 4.821770 3.974735 5.431145 3.084282 5.112391 37 H 3.909445 4.677914 7.044331 3.827533 5.900462 38 H 5.133291 4.527334 6.308476 0.971594 2.521833 39 H 6.389698 4.478577 4.486996 2.327945 3.896567 40 H 6.934934 2.574047 2.602669 5.817251 4.982008 41 H 8.297133 5.180765 2.588447 4.749430 5.413323 42 H 5.647105 2.981003 5.845757 4.862686 2.124069 43 H 2.443400 6.794582 11.059111 6.061463 6.582271 44 H 7.928044 5.985930 6.572188 4.656735 3.121146 45 H 4.425355 8.665439 12.604219 6.935195 7.928496 46 H 4.888332 7.435127 10.071083 3.955070 6.193060 47 H 6.764523 10.821438 14.447253 8.406758 9.666781 48 H 7.096622 9.885374 12.317146 6.198095 8.323025 6 7 8 9 10 6 N 0.000000 7 N 5.196880 0.000000 8 N 7.020223 2.251859 0.000000 9 N 7.587846 10.899744 12.985612 0.000000 10 C 3.202610 2.956075 4.401442 10.332795 0.000000 11 C 2.478809 4.453131 5.824370 10.006184 1.553662 12 C 3.569080 2.419770 3.593870 10.412259 1.543442 13 C 4.633882 3.283411 4.146975 11.750774 1.526396 14 C 2.979966 5.376274 6.881316 10.008109 2.538849 15 C 1.294650 4.923411 6.453342 8.843724 2.525640 16 C 5.502635 4.074011 4.242204 12.867472 2.558221 17 C 5.432871 3.604963 4.521725 12.105152 2.540123 18 C 1.375531 6.057567 7.807885 6.845226 4.386990 19 C 6.824593 4.961424 4.703398 14.151180 3.846314 20 C 6.767749 4.572163 4.958239 13.449891 3.829258 21 C 6.074613 2.197277 1.320427 12.458108 3.520217 22 C 2.308910 6.449966 7.897876 7.754130 4.738847 23 C 7.344030 5.144957 5.023185 14.389967 4.310597 24 C 2.447435 6.825162 8.736471 5.378926 5.500119 25 C 6.502254 1.320401 1.351911 12.047932 4.057654 26 C 3.733359 7.962930 9.781446 4.820109 6.772083 27 C 2.818189 6.717620 8.812338 4.821393 5.579970 28 C 4.863641 8.856537 10.763718 3.501652 7.873687 29 C 4.199519 7.751382 9.888024 3.502529 6.870944 30 C 5.054203 8.765570 10.816660 2.586377 7.920909 31 C 6.446896 9.916363 11.992780 1.159385 9.239894 32 H 3.318488 4.918603 5.905950 10.903431 2.133194 33 H 3.005836 2.714002 4.196862 9.441263 2.149738 34 H 3.967103 3.295058 3.911308 11.014265 2.193989 35 H 2.723916 5.314275 7.082704 9.199341 2.808058 36 H 4.011814 5.450749 6.766590 10.952955 2.749577 37 H 3.221151 6.383587 7.831418 10.052904 3.485283 38 H 3.783602 2.023951 4.125053 9.695272 1.926941 39 H 5.189712 3.555157 4.896725 11.385668 2.706321 40 H 7.566465 5.763452 5.183455 15.002342 4.704786 41 H 7.498228 5.181105 5.599316 13.839551 4.699082 42 H 6.377488 3.221550 2.147886 13.017180 3.914281 43 H 3.348119 7.279110 8.621772 7.725363 5.746812 44 H 7.233324 2.096517 2.143750 12.294088 4.891554 45 H 4.093861 8.312109 9.965504 5.620250 7.048624 46 H 2.435369 6.021791 8.175335 5.638785 4.817281 47 H 5.827338 9.777627 11.616662 3.482228 8.843053 48 H 4.826259 7.940579 10.142371 3.483926 7.210595 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873248 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846004 4.482388 17 C 3.535978 3.650483 1.392163 3.571555 4.870062 18 C 3.659461 4.392099 5.858622 4.258252 2.213720 19 C 4.437391 4.369081 2.443070 4.857128 5.814402 20 C 4.710034 4.805340 2.431539 4.633010 6.124469 21 C 4.792802 2.523592 3.431256 5.994659 5.373550 22 C 3.902226 4.469659 6.135491 4.769062 2.429543 23 C 5.049240 5.067669 2.784220 5.160257 6.495629 24 C 4.918050 5.531508 6.989421 5.287765 3.573275 25 C 5.581919 3.463282 3.999575 6.491100 6.155237 26 C 6.147019 6.637394 8.274605 6.576708 4.716043 27 C 5.189021 5.829591 7.006412 5.292712 4.106066 28 C 7.332581 7.778741 9.374326 7.634705 5.959443 29 C 6.546997 7.099568 8.271485 6.555899 5.487784 30 C 7.508752 7.985227 9.377569 7.629882 6.286344 31 C 8.880340 9.313629 10.674634 8.927698 7.694921 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443639 4.165103 2.622154 34 H 2.715320 1.085590 2.893386 4.194100 3.009560 35 H 2.152047 4.156550 3.521495 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752822 3.734845 39 H 3.713652 3.897882 2.124422 3.553966 4.883448 40 H 5.155266 5.039738 3.415726 5.649825 6.464268 41 H 5.584778 5.718847 3.413953 5.321951 6.973251 42 H 4.943218 2.859524 3.755244 6.230424 5.512336 43 H 4.933971 5.326175 7.128821 5.814202 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010093 45 H 6.334671 6.778306 8.536356 6.903488 4.844100 46 H 4.532830 5.264306 6.169635 4.508806 3.696784 47 H 8.270931 8.662814 10.352200 8.616746 6.853836 48 H 7.006266 7.558005 8.525030 6.865029 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742379 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407102 4.184588 6.827429 4.135674 4.806586 22 C 6.628383 7.217781 1.368491 7.981918 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882767 7.712199 1.466539 9.226656 9.080718 25 C 4.524152 4.141757 7.339663 5.119418 4.773084 26 C 9.087945 9.062171 2.503222 10.448880 10.429417 27 C 8.080611 7.490824 2.473507 9.369333 8.856315 28 C 10.278249 10.049338 3.768726 11.629359 11.426801 29 C 9.395714 8.652394 3.749720 10.665843 10.004939 30 C 10.421179 9.870811 4.258879 11.732902 11.239281 31 C 11.763412 11.084568 5.685850 13.059120 12.440956 32 H 2.761757 3.825383 4.306044 3.978369 4.790936 33 H 4.117379 4.453925 3.620390 5.440109 5.704636 34 H 2.948042 4.201844 4.640089 4.234937 5.203984 35 H 4.565097 3.785440 4.040206 5.581755 4.945745 36 H 3.392028 2.932275 5.317089 4.167099 3.785124 37 H 4.566462 4.565658 4.302535 5.519616 5.515046 38 H 3.951709 2.849640 4.889361 4.998422 4.158081 39 H 3.342594 1.079652 6.516063 3.859753 2.143161 40 H 2.146629 3.858968 8.634294 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347063 4.695054 7.056082 4.011897 5.209910 43 H 7.540479 8.249445 2.209884 8.885541 9.510645 44 H 5.392266 4.655808 8.078522 5.858969 5.169127 45 H 9.207786 9.451644 2.733430 10.575116 10.796484 46 H 7.322532 6.538660 2.658011 8.563310 7.889382 47 H 11.205106 11.073953 4.641720 12.566685 12.451505 48 H 9.735463 8.736740 4.614400 10.947501 10.051563 21 22 23 24 25 21 C 0.000000 22 C 6.789135 0.000000 23 C 4.762101 8.798592 0.000000 24 C 7.882222 2.532677 9.735015 0.000000 25 C 2.086167 7.653699 5.206244 8.108696 0.000000 26 C 8.907655 3.020790 11.032395 1.398810 9.207542 27 C 8.111528 3.764152 9.684033 1.398536 7.999604 28 C 9.985952 4.400317 12.127091 2.417286 10.082399 29 C 9.280357 4.943583 10.909301 2.417778 8.988213 30 C 10.159266 5.203887 12.076007 2.792551 9.986359 31 C 11.412309 6.607491 13.340251 4.219542 11.096521 32 H 4.768278 4.222755 4.825175 5.677405 5.909050 33 H 3.240020 3.777741 6.089207 4.646073 3.879408 34 H 2.643093 4.398639 5.188977 5.923318 4.126215 35 H 6.313823 4.841996 5.709857 4.819753 6.491900 36 H 5.974142 5.788545 4.302596 6.341007 6.424101 37 H 6.864553 4.693790 5.912120 5.331241 7.509908 38 H 3.744707 5.587986 5.046302 5.588223 3.223237 39 H 4.671404 7.182132 3.363702 7.315517 4.221518 40 H 4.585875 8.498536 2.156133 9.954779 5.815715 41 H 5.639064 9.353117 2.136565 9.739185 5.283302 42 H 1.077135 6.816058 4.893442 8.224479 3.142609 43 H 7.505031 1.076257 9.765650 2.938771 8.437279 44 H 3.126886 8.501776 5.732301 8.719281 1.077002 45 H 9.007665 2.723253 11.278547 2.156183 9.526608 46 H 7.524633 4.024161 8.780427 2.138874 7.309438 47 H 10.823528 5.059514 13.114782 3.397059 10.978016 48 H 9.645337 5.881635 11.057968 3.397750 9.138331 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060043 7.489736 8.366107 33 H 5.697479 4.984106 6.802432 6.215293 7.030208 34 H 6.919435 6.431214 8.153809 7.742817 8.521807 35 H 6.168267 4.571781 7.093154 5.752121 6.919112 36 H 7.648419 6.265818 8.688130 7.493885 8.624607 37 H 6.513115 5.466367 7.587193 6.705889 7.675105 38 H 6.888429 5.279148 7.749992 6.355865 7.521729 39 H 8.694030 6.916212 9.573257 7.985600 9.262337 40 H 11.120170 10.203266 12.349184 11.527130 12.540354 41 H 11.113084 9.382164 12.035771 10.451010 11.738711 42 H 9.184599 8.609274 10.342365 9.833618 10.642278 43 H 2.912382 4.307191 4.245363 5.305696 5.284011 44 H 9.820996 8.469913 10.594105 9.349965 10.381472 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347425 3.321928 0.000000 34 H 9.890964 2.564459 1.773120 0.000000 35 H 8.154586 3.051489 4.236475 4.682865 0.000000 36 H 9.893358 2.504637 4.716478 4.516013 1.771004 37 H 8.972754 2.479602 4.892106 4.822745 1.768409 38 H 8.692929 4.021730 2.539357 3.480365 3.449258 39 H 10.407873 4.271541 4.487457 4.651992 3.446748 40 H 13.893072 4.515336 6.118426 4.701977 6.465974 41 H 12.875879 5.759313 6.552775 6.205848 5.491413 42 H 11.941652 4.685882 3.632956 2.541507 6.705532 43 H 6.617418 5.156685 4.593960 5.158957 5.900072 44 H 11.403761 6.843408 4.766234 5.174156 7.101238 45 H 4.570839 6.836192 5.865038 6.895702 6.652782 46 H 4.586158 5.541062 4.534955 5.966345 3.686391 47 H 2.666694 8.938641 7.669723 8.971535 8.119376 48 H 2.667234 8.011644 6.727952 8.300444 5.950362 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930612 4.789796 0.000000 39 H 3.049344 4.601048 2.388798 0.000000 40 H 4.991466 6.190292 5.969476 4.938538 0.000000 41 H 4.431848 6.197463 4.713954 2.494737 4.285381 42 H 6.209058 6.989451 4.556527 5.338191 4.226665 43 H 6.830714 5.667188 6.563012 8.233767 9.336172 44 H 7.100964 8.264488 3.740772 4.579042 6.583825 45 H 7.983031 6.760862 7.385004 9.195120 11.159210 46 H 5.409495 4.816113 4.412995 5.909725 9.447319 47 H 9.682692 8.515726 8.761889 10.623760 13.249887 48 H 7.714788 7.085905 6.473751 7.966037 11.864703 41 42 43 44 45 41 H 0.000000 42 H 6.128451 0.000000 43 H 10.391951 7.462605 0.000000 44 H 5.479779 4.155134 9.288934 0.000000 45 H 11.553206 9.164771 2.250787 10.217500 0.000000 46 H 8.368601 8.082413 4.773564 7.752293 4.281213 47 H 13.082175 11.134978 4.694805 11.497460 2.449593 48 H 10.391733 10.284597 6.323476 9.390798 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897526 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212101818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0813876027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2415 765. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000621 -0.000003372 -0.000002107 2 9 0.000000388 -0.000003616 -0.000000923 3 9 0.000000217 -0.000000249 -0.000000783 4 8 -0.000000228 0.000001438 0.000000623 5 7 -0.000000471 -0.000001829 0.000002813 6 7 0.000000311 0.000000187 -0.000001365 7 7 -0.000001107 -0.000000206 0.000004076 8 7 -0.000001212 -0.000002274 0.000005069 9 7 -0.000000316 0.000005371 0.000000696 10 6 0.000000038 -0.000000335 -0.000000046 11 6 0.000000542 -0.000000668 -0.000001931 12 6 -0.000000247 -0.000001924 0.000001358 13 6 0.000000103 -0.000000313 -0.000000286 14 6 0.000000746 0.000001030 -0.000003252 15 6 0.000000444 -0.000001077 -0.000001799 16 6 0.000000265 -0.000001943 -0.000000689 17 6 -0.000000099 0.000001332 -0.000000004 18 6 0.000000398 -0.000000576 -0.000001295 19 6 0.000000247 -0.000001974 -0.000000903 20 6 0.000000002 0.000001388 -0.000000125 21 6 -0.000000839 -0.000003127 0.000003776 22 6 0.000000523 -0.000002504 -0.000001682 23 6 0.000000166 -0.000000255 -0.000000677 24 6 0.000000175 0.000000644 -0.000000851 25 6 -0.000001116 -0.000000780 0.000005331 26 6 0.000000248 -0.000000019 -0.000000949 27 6 0.000000009 0.000002581 -0.000000426 28 6 0.000000077 0.000001193 -0.000000615 29 6 -0.000000039 0.000003804 0.000000050 30 6 -0.000000009 0.000003112 -0.000000054 31 6 -0.000000571 0.000004234 0.000000525 32 1 0.000000689 -0.000001941 -0.000002535 33 1 -0.000000359 -0.000001691 0.000001703 34 1 -0.000000058 -0.000003356 0.000000782 35 1 0.000000565 0.000002289 -0.000002706 36 1 0.000000766 0.000001336 -0.000003383 37 1 0.000001093 0.000000741 -0.000004628 38 1 -0.000000526 0.000001452 0.000001941 39 1 -0.000000202 0.000002610 0.000000389 40 1 0.000000430 -0.000003265 -0.000001234 41 1 -0.000000119 0.000002686 0.000000066 42 1 -0.000000604 -0.000004527 0.000003167 43 1 0.000000546 -0.000003446 -0.000001644 44 1 -0.000001569 0.000000354 0.000006377 45 1 0.000000365 -0.000001508 -0.000001260 46 1 -0.000000040 0.000003099 -0.000000410 47 1 0.000000068 0.000000628 -0.000000531 48 1 -0.000000314 0.000005266 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006377 RMS 0.000001918 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 0.000000042 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= -5.91D-12 DEPred=-1.63D-11 R= 3.63D-01 Trust test= 3.63D-01 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00135 0.00236 0.00302 0.00404 0.00637 Eigenvalues --- 0.00749 0.00992 0.01359 0.01511 0.01599 Eigenvalues --- 0.01809 0.01895 0.01952 0.02119 0.02123 Eigenvalues --- 0.02180 0.02186 0.02202 0.02229 0.02238 Eigenvalues --- 0.02243 0.02245 0.02256 0.02288 0.02307 Eigenvalues --- 0.02316 0.02319 0.02331 0.02343 0.02477 Eigenvalues --- 0.02529 0.02558 0.03189 0.03289 0.04008 Eigenvalues --- 0.04674 0.04923 0.05230 0.05614 0.05672 Eigenvalues --- 0.05753 0.05783 0.06010 0.06454 0.06608 Eigenvalues --- 0.07795 0.08330 0.08707 0.09369 0.12344 Eigenvalues --- 0.14751 0.15361 0.15625 0.15956 0.15993 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16028 Eigenvalues --- 0.16032 0.16057 0.16140 0.16699 0.17442 Eigenvalues --- 0.18597 0.19514 0.21224 0.21944 0.22238 Eigenvalues --- 0.22788 0.23059 0.23255 0.24051 0.24150 Eigenvalues --- 0.24409 0.24744 0.24925 0.25064 0.25102 Eigenvalues --- 0.25287 0.25913 0.26226 0.27284 0.27896 Eigenvalues --- 0.29054 0.29468 0.29820 0.31628 0.32256 Eigenvalues --- 0.32947 0.33413 0.34180 0.34902 0.34965 Eigenvalues --- 0.35053 0.35079 0.35421 0.35477 0.35925 Eigenvalues --- 0.35939 0.35990 0.36004 0.36052 0.36138 Eigenvalues --- 0.36150 0.36280 0.36512 0.36585 0.36640 Eigenvalues --- 0.37676 0.41849 0.42899 0.43021 0.43510 Eigenvalues --- 0.43925 0.45326 0.45970 0.46420 0.46665 Eigenvalues --- 0.47230 0.47392 0.48037 0.48192 0.48508 Eigenvalues --- 0.48856 0.49564 0.49970 0.51862 0.52796 Eigenvalues --- 0.53758 0.53975 0.56505 0.57671 0.62205 Eigenvalues --- 0.65267 0.66834 1.29447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.20242114D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47516 0.52484 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 -0.00000 0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 -0.00000 -0.00000 -0.00000 2.49520 R13 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-0.00000 3.13802 D97 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D98 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D99 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D100 3.14055 -0.00000 -0.00000 0.00000 -0.00000 3.14055 D101 -3.13887 0.00000 0.00000 -0.00000 0.00000 -3.13887 D102 0.00939 0.00000 0.00000 0.00000 0.00000 0.00940 D103 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13205 0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D106 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 0.00000 -0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 -0.00000 -0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 -0.00000 0.00000 0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 -0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 -0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 -0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.324635D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573171 2.602394 2 9 0 -3.555966 -0.942259 1.735046 3 9 0 -6.925341 -0.954855 -1.503801 4 8 0 -0.782271 0.312674 -1.216037 5 7 0 -2.180275 1.986194 0.808037 6 7 0 1.562383 -1.045278 0.237844 7 7 0 -1.971434 2.726866 -0.301241 8 7 0 -3.793167 3.458434 0.801921 9 7 0 8.655571 0.780427 -1.744297 10 6 0 -1.502347 -0.185905 -0.116568 11 6 0 -0.864623 -1.548212 0.272393 12 6 0 -1.373797 0.812791 1.053172 13 6 0 -2.968284 -0.396086 -0.486350 14 6 0 -0.773472 -2.475659 -0.936033 15 6 0 0.490710 -1.367168 0.889013 16 6 0 -3.929218 -0.766697 0.446882 17 6 0 -3.407849 -0.222483 -1.795840 18 6 0 2.654874 -0.936545 1.066533 19 6 0 -5.260995 -0.960857 0.140627 20 6 0 -4.735426 -0.407298 -2.156520 21 6 0 -3.275409 2.425746 1.441459 22 6 0 2.395061 -1.185980 2.386778 23 6 0 -5.638978 -0.773569 -1.176844 24 6 0 3.951076 -0.572954 0.484814 25 6 0 -2.963671 3.596882 -0.256584 26 6 0 5.120256 -0.544701 1.252205 27 6 0 4.025833 -0.245075 -0.872688 28 6 0 6.330431 -0.196282 0.684968 29 6 0 5.231500 0.104044 -1.451120 30 6 0 6.392595 0.130818 -0.673647 31 6 0 7.641061 0.489395 -1.264459 32 1 0 -1.520558 -1.988215 1.024424 33 1 0 -0.330048 1.111107 1.134371 34 1 0 -1.696952 0.379138 1.994460 35 1 0 -0.096417 -2.052516 -1.673588 36 1 0 -1.753605 -2.609448 -1.390729 37 1 0 -0.395707 -3.450313 -0.632503 38 1 0 -1.018349 1.250854 -1.305926 39 1 0 -2.679192 0.058493 -2.541333 40 1 0 -5.972367 -1.243641 0.900846 41 1 0 -5.069647 -0.271756 -3.174080 42 1 0 -3.644164 1.973912 2.347046 43 1 0 3.069485 -1.163971 3.225228 44 1 0 -3.084411 4.355386 -1.011585 45 1 0 5.089832 -0.802545 2.301307 46 1 0 3.122174 -0.267595 -1.463123 47 1 0 7.229054 -0.178225 1.284225 48 1 0 5.281136 0.356912 -2.500315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430258 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523468 4.239944 6.279073 0.000000 5 N 4.942817 3.365666 6.042352 2.975224 0.000000 6 N 2.557727 5.333828 8.665043 3.074932 4.849993 7 N 5.855499 4.485497 6.288276 2.842408 1.350076 8 N 7.009355 4.504784 5.882515 4.799318 2.183792 9 N 9.330046 12.813864 15.679090 9.464180 11.197492 10 C 3.789013 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122476 6.343441 2.384346 3.809184 12 C 3.545650 2.882189 6.362572 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411107 2.823412 14 C 3.953876 4.150693 6.362444 2.802370 4.992895 15 C 1.743993 4.155948 7.803421 2.978856 4.287862 16 C 5.207842 1.352592 3.580129 3.719357 3.281409 17 C 6.196309 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246717 9.919046 4.310990 5.655784 19 C 6.517455 2.334446 2.339708 4.849885 4.315250 20 C 7.349438 4.101414 2.349807 4.126779 4.587614 21 C 5.786427 3.392397 5.781438 4.212255 1.339309 22 C 1.710950 5.991567 10.102471 5.032064 5.786952 23 C 7.459579 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619393 11.063313 5.107035 6.651855 25 C 6.974163 4.992114 6.161874 4.057719 2.083613 26 C 4.695260 8.698736 12.363665 6.455008 7.739539 27 C 4.961882 8.047982 10.992284 4.852508 6.805819 28 C 6.066075 9.969954 13.456658 7.379931 8.786948 29 C 6.276552 9.405634 12.202984 6.021978 7.973749 30 C 6.749781 10.292092 13.387878 7.197635 8.895612 31 C 8.172932 11.679900 14.639782 8.425325 10.148610 32 H 2.789928 2.396225 6.055695 3.295273 4.034598 33 H 3.242038 3.870874 7.397705 2.523176 2.072585 34 H 3.183087 2.295500 6.430663 3.338914 2.055196 35 H 4.383787 4.981961 6.918663 2.504770 5.178041 36 H 4.821770 3.974732 5.431144 3.084283 5.112391 37 H 3.909443 4.677912 7.044331 3.827533 5.900462 38 H 5.133292 4.527334 6.308476 0.971594 2.521832 39 H 6.389699 4.478577 4.486996 2.327945 3.896566 40 H 6.934937 2.574047 2.602669 5.817251 4.982009 41 H 8.297134 5.180765 2.588447 4.749430 5.413323 42 H 5.647111 2.981002 5.845753 4.862684 2.124070 43 H 2.443400 6.794585 11.059113 6.061463 6.582274 44 H 7.928046 5.985932 6.572190 4.656734 3.121146 45 H 4.425355 8.665448 12.604223 6.935200 7.928516 46 H 4.888331 7.435120 10.071075 3.955054 6.193036 47 H 6.764523 10.821444 14.447255 8.406761 9.666796 48 H 7.096621 9.885368 12.317137 6.198083 8.323004 6 7 8 9 10 6 N 0.000000 7 N 5.196879 0.000000 8 N 7.020223 2.251859 0.000000 9 N 7.587845 10.899737 12.985608 0.000000 10 C 3.202609 2.956075 4.401441 10.332792 0.000000 11 C 2.478809 4.453132 5.824369 10.006182 1.553662 12 C 3.569081 2.419770 3.593870 10.412258 1.543442 13 C 4.633881 3.283413 4.146974 11.750771 1.526396 14 C 2.979966 5.376275 6.881315 10.008109 2.538849 15 C 1.294650 4.923411 6.453342 8.843723 2.525640 16 C 5.502635 4.074014 4.242203 12.867469 2.558221 17 C 5.432869 3.604965 4.521723 12.105146 2.540123 18 C 1.375531 6.057566 7.807887 6.845226 4.386990 19 C 6.824593 4.961427 4.703398 14.151177 3.846314 20 C 6.767747 4.572165 4.958236 13.449885 3.829258 21 C 6.074614 2.197277 1.320427 12.458106 3.520216 22 C 2.308910 6.449967 7.897880 7.754129 4.738848 23 C 7.344029 5.144959 5.023184 14.389963 4.310597 24 C 2.447435 6.825161 8.736472 5.378926 5.500118 25 C 6.502252 1.320401 1.351911 12.047925 4.057653 26 C 3.733358 7.962940 9.781459 4.820108 6.772086 27 C 2.818189 6.717603 8.812324 4.821393 5.579964 28 C 4.863640 8.856543 10.763729 3.501652 7.873689 29 C 4.199519 7.751365 9.888009 3.502529 6.870938 30 C 5.054202 8.765565 10.816657 2.586377 7.920907 31 C 6.446895 9.916356 11.992776 1.159385 9.239892 32 H 3.318488 4.918604 5.905950 10.903430 2.133194 33 H 3.005837 2.714002 4.196863 9.441262 2.149738 34 H 3.967106 3.295058 3.911308 11.014266 2.193988 35 H 2.723916 5.314275 7.082702 9.199340 2.808058 36 H 4.011814 5.450750 6.766588 10.952954 2.749577 37 H 3.221151 6.383587 7.831416 10.052904 3.485283 38 H 3.783600 2.023951 4.125051 9.695266 1.926941 39 H 5.189710 3.555158 4.896721 11.385662 2.706321 40 H 7.566464 5.763455 5.183455 15.002340 4.704786 41 H 7.498226 5.181106 5.599312 13.839544 4.699082 42 H 6.377490 3.221550 2.147887 13.017180 3.914279 43 H 3.348119 7.279111 8.621777 7.725362 5.746813 44 H 7.233322 2.096517 2.143750 12.294079 4.891554 45 H 4.093860 8.312128 9.965529 5.620250 7.048630 46 H 2.435370 6.021761 8.175307 5.638784 4.817269 47 H 5.827337 9.777640 11.616680 3.482228 8.843057 48 H 4.826259 7.940553 10.142346 3.483926 7.210586 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056801 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846003 4.482389 17 C 3.535978 3.650483 1.392163 3.571555 4.870061 18 C 3.659461 4.392101 5.858622 4.258251 2.213720 19 C 4.437390 4.369081 2.443070 4.857127 5.814402 20 C 4.710034 4.805340 2.431539 4.633010 6.124469 21 C 4.792802 2.523592 3.431255 5.994658 5.373551 22 C 3.902226 4.469662 6.135492 4.769062 2.429543 23 C 5.049240 5.067669 2.784220 5.160256 6.495629 24 C 4.918049 5.531510 6.989420 5.287765 3.573274 25 C 5.581919 3.463282 3.999576 6.491100 6.155237 26 C 6.147019 6.637404 8.274608 6.576703 4.716042 27 C 5.189021 5.829582 7.006406 5.292717 4.106066 28 C 7.332580 7.778749 9.374327 7.634700 5.959442 29 C 6.546996 7.099560 8.271479 6.555903 5.487784 30 C 7.508751 7.985227 9.377567 7.629881 6.286344 31 C 8.880339 9.313628 10.674630 8.927697 7.694920 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165103 2.622154 34 H 2.715321 1.085590 2.893385 4.194100 3.009562 35 H 2.152047 4.156550 3.521493 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752823 3.734844 39 H 3.713653 3.897882 2.124422 3.553966 4.883448 40 H 5.155266 5.039738 3.415726 5.649823 6.464268 41 H 5.584779 5.718847 3.413953 5.321951 6.973251 42 H 4.943217 2.859524 3.755241 6.230422 5.512337 43 H 4.933971 5.326178 7.128822 5.814201 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334670 6.778322 8.536362 6.903479 4.844099 46 H 4.532830 5.264288 6.169625 4.508817 3.696784 47 H 8.270930 8.662826 10.352203 8.616739 6.853836 48 H 7.006266 7.557992 8.525021 6.865036 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742378 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407101 4.184586 6.827432 4.135673 4.806583 22 C 6.628386 7.217782 1.368491 7.981921 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882767 7.712197 1.466539 9.226656 9.080716 25 C 4.524154 4.141757 7.339663 5.119420 4.773084 26 C 9.087948 9.062172 2.503222 10.448883 10.429418 27 C 8.080606 7.490817 2.473507 9.369328 8.856308 28 C 10.278251 10.049337 3.768726 11.629360 11.426800 29 C 9.395709 8.652386 3.749720 10.665838 10.004932 30 C 10.421177 9.870807 4.258878 11.732900 11.239276 31 C 11.763410 11.084563 5.685850 13.059117 12.440951 32 H 2.761758 3.825384 4.306044 3.978370 4.790938 33 H 4.117379 4.453925 3.620393 5.440109 5.704636 34 H 2.948042 4.201843 4.640093 4.234936 5.203984 35 H 4.565095 3.785439 4.040205 5.581753 4.945743 36 H 3.392026 2.932275 5.317088 4.167096 3.785123 37 H 4.566461 4.565658 4.302534 5.519615 5.515046 38 H 3.951709 2.849640 4.889360 4.998422 4.158081 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347061 4.695050 7.056087 4.011894 5.209906 43 H 7.540482 8.249446 2.209884 8.885544 9.510646 44 H 5.392268 4.655808 8.078521 5.858971 5.169128 45 H 9.207792 9.451648 2.733430 10.575122 10.796487 46 H 7.322523 6.538649 2.658011 8.563302 7.889372 47 H 11.205110 11.073954 4.641720 12.566688 12.451506 48 H 9.735455 8.736729 4.614400 10.947493 10.051553 21 22 23 24 25 21 C 0.000000 22 C 6.789140 0.000000 23 C 4.762098 8.798594 0.000000 24 C 7.882224 2.532677 9.735014 0.000000 25 C 2.086167 7.653701 5.206245 8.108695 0.000000 26 C 8.907669 3.020791 11.032396 1.398810 9.207553 27 C 8.111516 3.764151 9.684027 1.398536 7.999586 28 C 9.985964 4.400318 12.127091 2.417286 10.082408 29 C 9.280345 4.943582 10.909295 2.417778 8.988195 30 C 10.159265 5.203886 12.076004 2.792551 9.986354 31 C 11.412308 6.607490 13.340247 4.219541 11.096515 32 H 4.768278 4.222755 4.825176 5.677405 5.909050 33 H 3.240020 3.777744 6.089208 4.646075 3.879408 34 H 2.643093 4.398645 5.188976 5.923321 4.126215 35 H 6.313822 4.841995 5.709855 4.819752 6.491899 36 H 5.974140 5.788544 4.302595 6.341006 6.424101 37 H 6.864552 4.693788 5.912119 5.331240 7.509908 38 H 3.744706 5.587986 5.046302 5.588220 3.223236 39 H 4.671401 7.182132 3.363702 7.315514 4.221516 40 H 4.585875 8.498539 2.156133 9.954780 5.815717 41 H 5.639061 9.353118 2.136565 9.739182 5.283302 42 H 1.077135 6.816064 4.893438 8.224482 3.142609 43 H 7.505037 1.076257 9.765652 2.938771 8.437281 44 H 3.126886 8.501777 5.732304 8.719279 1.077002 45 H 9.007689 2.723255 11.278551 2.156183 9.526630 46 H 7.524610 4.024159 8.780418 2.138874 7.309407 47 H 10.823546 5.059514 13.114784 3.397059 10.978032 48 H 9.645316 5.881634 11.057959 3.397750 9.138303 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060042 7.489736 8.366106 33 H 5.697491 4.984096 6.802441 6.215284 7.030208 34 H 6.919446 6.431208 8.153818 7.742812 8.521809 35 H 6.168261 4.571786 7.093149 5.752125 6.919111 36 H 7.648414 6.265822 8.688125 7.493889 8.624606 37 H 6.513106 5.466375 7.587185 6.705896 7.675105 38 H 6.888434 5.279135 7.749995 6.355852 7.521725 39 H 8.694030 6.916204 9.573256 7.985592 9.262332 40 H 11.120173 10.203262 12.349186 11.527126 12.540353 41 H 11.113083 9.382157 12.035769 10.451002 11.738706 42 H 9.184614 8.609265 10.342378 9.833609 10.642279 43 H 2.912383 4.307190 4.245364 5.305695 5.284010 44 H 9.821006 8.469893 10.594112 9.349945 10.381465 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347425 3.321927 0.000000 34 H 9.890965 2.564458 1.773120 0.000000 35 H 8.154585 3.051489 4.236476 4.682866 0.000000 36 H 9.893357 2.504637 4.716478 4.516012 1.771004 37 H 8.972754 2.479602 4.892106 4.822745 1.768409 38 H 8.692923 4.021730 2.539358 3.480365 3.449259 39 H 10.407867 4.271542 4.487457 4.651991 3.446747 40 H 13.893070 4.515337 6.118426 4.701976 6.465971 41 H 12.875873 5.759315 6.552775 6.205848 5.491412 42 H 11.941652 4.685881 3.632957 2.541507 6.705530 43 H 6.617418 5.156685 4.593962 5.158962 5.900071 44 H 11.403753 6.843409 4.766234 5.174157 7.101237 45 H 4.570839 6.836190 5.865058 6.895720 6.652773 46 H 4.586158 5.541063 4.534935 5.966332 3.686403 47 H 2.666694 8.938640 7.669737 8.971548 8.119369 48 H 2.667234 8.011645 6.727937 8.300434 5.950369 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930613 4.789796 0.000000 39 H 3.049346 4.601049 2.388797 0.000000 40 H 4.991463 6.190291 5.969477 4.938538 0.000000 41 H 4.431849 6.197464 4.713953 2.494737 4.285381 42 H 6.209055 6.989449 4.556525 5.338187 4.226662 43 H 6.830714 5.667186 6.563011 8.233767 9.336176 44 H 7.100965 8.264488 3.740771 4.579041 6.583828 45 H 7.983023 6.760847 7.385015 9.195122 11.159216 46 H 5.409504 4.816130 4.412972 5.909713 9.447311 47 H 9.682685 8.515715 8.761895 10.623760 13.249891 48 H 7.714794 7.085918 6.473732 7.966025 11.864696 41 42 43 44 45 41 H 0.000000 42 H 6.128446 0.000000 43 H 10.391951 7.462613 0.000000 44 H 5.479780 4.155135 9.288935 0.000000 45 H 11.553208 9.164796 2.250791 10.217522 0.000000 46 H 8.368591 8.082392 4.773562 7.752260 4.281213 47 H 13.082175 11.134997 4.694806 11.497475 2.449593 48 H 10.391722 10.284580 6.323474 9.390766 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212679304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814453499 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1294 810. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2382 894. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000638 -0.000003355 -0.000002080 2 9 0.000000365 -0.000003602 -0.000000980 3 9 0.000000215 -0.000000252 -0.000000793 4 8 -0.000000226 0.000001422 0.000000639 5 7 -0.000000711 -0.000001848 0.000003142 6 7 0.000000331 0.000000186 -0.000001382 7 7 -0.000000891 -0.000000321 0.000003981 8 7 -0.000001084 -0.000002459 0.000005215 9 7 -0.000000433 0.000005326 0.000000746 10 6 0.000000019 -0.000000379 -0.000000060 11 6 0.000000477 -0.000000647 -0.000001965 12 6 -0.000000254 -0.000001905 0.000001322 13 6 0.000000036 -0.000000332 -0.000000211 14 6 0.000000748 0.000001022 -0.000003250 15 6 0.000000528 -0.000001096 -0.000001798 16 6 0.000000243 -0.000001947 -0.000000717 17 6 -0.000000037 0.000001341 0.000000054 18 6 0.000000304 -0.000000574 -0.000001314 19 6 0.000000346 -0.000001969 -0.000000887 20 6 -0.000000030 0.000001396 -0.000000165 21 6 -0.000000780 -0.000003081 0.000003602 22 6 0.000000502 -0.000002533 -0.000001626 23 6 0.000000129 -0.000000277 -0.000000599 24 6 0.000000188 0.000000663 -0.000000900 25 6 -0.000001371 -0.000000587 0.000005335 26 6 0.000000232 -0.000000009 -0.000000897 27 6 -0.000000000 0.000002566 -0.000000449 28 6 0.000000063 0.000001190 -0.000000507 29 6 -0.000000150 0.000003756 0.000000019 30 6 -0.000000126 0.000003083 -0.000000057 31 6 -0.000000199 0.000004348 0.000000367 32 1 0.000000701 -0.000001938 -0.000002536 33 1 -0.000000340 -0.000001686 0.000001694 34 1 -0.000000044 -0.000003353 0.000000761 35 1 0.000000569 0.000002297 -0.000002700 36 1 0.000000764 0.000001336 -0.000003381 37 1 0.000001096 0.000000742 -0.000004627 38 1 -0.000000511 0.000001484 0.000001922 39 1 -0.000000191 0.000002621 0.000000365 40 1 0.000000438 -0.000003267 -0.000001257 41 1 -0.000000126 0.000002696 0.000000046 42 1 -0.000000553 -0.000004475 0.000003046 43 1 0.000000542 -0.000003440 -0.000001652 44 1 -0.000001552 0.000000359 0.000006358 45 1 0.000000358 -0.000001470 -0.000001249 46 1 -0.000000034 0.000003065 -0.000000400 47 1 0.000000104 0.000000666 -0.000000513 48 1 -0.000000292 0.000005235 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006358 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000021 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 98 DE= 2.18D-11 DEPred=-8.32D-12 R=-2.62D+00 Trust test=-2.62D+00 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00132 0.00203 0.00308 0.00347 0.00647 Eigenvalues --- 0.00747 0.00990 0.01380 0.01500 0.01594 Eigenvalues --- 0.01809 0.01893 0.01945 0.02117 0.02123 Eigenvalues --- 0.02180 0.02184 0.02199 0.02229 0.02238 Eigenvalues --- 0.02242 0.02245 0.02256 0.02288 0.02308 Eigenvalues --- 0.02317 0.02319 0.02329 0.02337 0.02479 Eigenvalues --- 0.02529 0.02559 0.03186 0.03289 0.04020 Eigenvalues --- 0.04674 0.04917 0.05244 0.05593 0.05659 Eigenvalues --- 0.05702 0.05763 0.05998 0.06467 0.06613 Eigenvalues --- 0.07813 0.08308 0.08649 0.09385 0.12324 Eigenvalues --- 0.14626 0.15323 0.15630 0.15865 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16023 Eigenvalues --- 0.16032 0.16060 0.16139 0.16627 0.17438 Eigenvalues --- 0.18482 0.19625 0.21389 0.21964 0.22153 Eigenvalues --- 0.22880 0.23044 0.23277 0.23907 0.24089 Eigenvalues --- 0.24440 0.24730 0.24853 0.25007 0.25114 Eigenvalues --- 0.25281 0.25911 0.26228 0.27332 0.27970 Eigenvalues --- 0.29118 0.29438 0.29828 0.31634 0.32277 Eigenvalues --- 0.32960 0.33496 0.34177 0.34860 0.34968 Eigenvalues --- 0.35031 0.35079 0.35382 0.35481 0.35921 Eigenvalues --- 0.35936 0.35980 0.36009 0.36054 0.36148 Eigenvalues --- 0.36153 0.36285 0.36498 0.36590 0.36633 Eigenvalues --- 0.37699 0.41819 0.42903 0.43035 0.43524 Eigenvalues --- 0.43813 0.45352 0.46083 0.46442 0.46493 Eigenvalues --- 0.47246 0.47399 0.47915 0.48193 0.48500 Eigenvalues --- 0.48819 0.49516 0.49924 0.51893 0.52978 Eigenvalues --- 0.53747 0.54003 0.56509 0.57646 0.62327 Eigenvalues --- 0.65312 0.66836 1.29356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-8.49429589D-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: 0.67204 0.32796 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 -0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 -0.00000 0.00000 0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 -0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 -0.00000 0.00000 0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 -0.00000 0.00000 0.00000 2.61417 R35 2.03876 -0.00000 -0.00000 0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 -0.00000 0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 -0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 0.00000 2.64337 R41 2.64285 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 -0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 -0.00000 0.00000 2.61172 R46 2.04031 0.00000 -0.00000 0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 -0.00000 0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 -0.00000 -0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 -0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 -0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 -0.00000 0.00000 0.00000 1.87188 A10 1.89717 0.00000 -0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 0.00000 1.92979 A12 1.92137 -0.00000 -0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 -0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 -0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 -0.00000 -0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 -0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 -0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 -0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88989 -0.00000 -0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 -0.00000 0.00000 -0.00000 0.00000 1.95397 A26 1.90732 0.00000 -0.00000 0.00000 -0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 -0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 -0.00000 -0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 -0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 -0.00000 0.00000 0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 0.00000 1.98668 A37 2.11773 -0.00000 -0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 0.00000 -0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 -0.00000 0.00000 0.00000 2.09523 A45 1.99985 0.00000 -0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 -0.00000 0.00000 2.07443 A47 2.20889 0.00000 -0.00000 0.00000 0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 -0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 -0.00000 0.00000 -0.00000 2.06729 A52 2.12268 0.00000 -0.00000 0.00000 0.00000 2.12268 A53 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 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3.13982 D116 -0.00101 0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.13990 0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 -0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.599389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573177 2.602391 2 9 0 -3.555965 -0.942255 1.735047 3 9 0 -6.925344 -0.954851 -1.503797 4 8 0 -0.782272 0.312672 -1.216040 5 7 0 -2.180271 1.986194 0.808036 6 7 0 1.562383 -1.045280 0.237843 7 7 0 -1.971433 2.726864 -0.301242 8 7 0 -3.793162 3.458435 0.801924 9 7 0 8.655570 0.780433 -1.744293 10 6 0 -1.502347 -0.185906 -0.116571 11 6 0 -0.864623 -1.548214 0.272390 12 6 0 -1.373794 0.812790 1.053170 13 6 0 -2.968284 -0.396086 -0.486351 14 6 0 -0.773473 -2.475660 -0.936037 15 6 0 0.490709 -1.367172 0.889011 16 6 0 -3.929218 -0.766694 0.446883 17 6 0 -3.407850 -0.222484 -1.795840 18 6 0 2.654873 -0.936547 1.066532 19 6 0 -5.260995 -0.960853 0.140630 20 6 0 -4.735428 -0.407298 -2.156519 21 6 0 -3.275404 2.425746 1.441461 22 6 0 2.395060 -1.185985 2.386776 23 6 0 -5.638979 -0.773567 -1.176841 24 6 0 3.951075 -0.572954 0.484814 25 6 0 -2.963669 3.596882 -0.256583 26 6 0 5.120253 -0.544694 1.252208 27 6 0 4.025834 -0.245081 -0.872689 28 6 0 6.330428 -0.196273 0.684972 29 6 0 5.231501 0.104039 -1.451120 30 6 0 6.392594 0.130820 -0.673645 31 6 0 7.641060 0.489400 -1.264455 32 1 0 -1.520559 -1.988217 1.024421 33 1 0 -0.330045 1.111104 1.134367 34 1 0 -1.696947 0.379137 1.994458 35 1 0 -0.096417 -2.052517 -1.673591 36 1 0 -1.753606 -2.609448 -1.390733 37 1 0 -0.395709 -3.450315 -0.632507 38 1 0 -1.018349 1.250852 -1.305929 39 1 0 -2.679194 0.058490 -2.541334 40 1 0 -5.972367 -1.243636 0.900850 41 1 0 -5.069650 -0.271756 -3.174078 42 1 0 -3.644157 1.973913 2.347049 43 1 0 3.069483 -1.163978 3.225226 44 1 0 -3.084410 4.355386 -1.011584 45 1 0 5.089827 -0.802532 2.301311 46 1 0 3.122176 -0.267607 -1.463126 47 1 0 7.229050 -0.178209 1.284231 48 1 0 5.281138 0.356902 -2.500316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523470 4.239944 6.279073 0.000000 5 N 4.942817 3.365664 6.042353 2.975224 0.000000 6 N 2.557727 5.333827 8.665044 3.074933 4.849991 7 N 5.855501 4.485494 6.288275 2.842408 1.350076 8 N 7.009355 4.504781 5.882517 4.799319 2.183792 9 N 9.330047 12.813861 15.679092 9.464180 11.197486 10 C 3.789014 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122478 6.343441 2.384346 3.809184 12 C 3.545651 2.882188 6.362573 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411107 2.823412 14 C 3.953876 4.150696 6.362446 2.802369 4.992895 15 C 1.743993 4.155948 7.803421 2.978858 4.287861 16 C 5.207841 1.352592 3.580129 3.719357 3.281408 17 C 6.196308 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246715 9.919046 4.310991 5.655781 19 C 6.517453 2.334446 2.339707 4.849885 4.315249 20 C 7.349437 4.101414 2.349807 4.126779 4.587615 21 C 5.786426 3.392394 5.781440 4.212256 1.339309 22 C 1.710950 5.991564 10.102470 5.032066 5.786950 23 C 7.459577 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619391 11.063314 5.107035 6.651851 25 C 6.974163 4.992111 6.161874 4.057719 2.083613 26 C 4.695260 8.698732 12.363664 6.455007 7.739531 27 C 4.961883 8.047982 10.992286 4.852510 6.805818 28 C 6.066075 9.969950 13.456658 7.379930 8.786940 29 C 6.276552 9.405633 12.202987 6.021980 7.973748 30 C 6.749781 10.292090 13.387879 7.197636 8.895606 31 C 8.172932 11.679898 14.639784 8.425325 10.148604 32 H 2.789928 2.396226 6.055693 3.295273 4.034598 33 H 3.242040 3.870873 7.397705 2.523175 2.072585 34 H 3.183085 2.295500 6.430664 3.338914 2.055196 35 H 4.383786 4.981964 6.918666 2.504769 5.178041 36 H 4.821769 3.974737 5.431146 3.084281 5.112392 37 H 3.909442 4.677915 7.044331 3.827533 5.900462 38 H 5.133294 4.527334 6.308476 0.971594 2.521833 39 H 6.389699 4.478577 4.486996 2.327945 3.896568 40 H 6.934935 2.574047 2.602669 5.817251 4.982008 41 H 8.297133 5.180765 2.588447 4.749430 5.413325 42 H 5.647108 2.981000 5.845756 4.862685 2.124070 43 H 2.443400 6.794583 11.059112 6.061465 6.582272 44 H 7.928047 5.985929 6.572189 4.656734 3.121146 45 H 4.425355 8.665443 12.604221 6.935199 7.928505 46 H 4.888331 7.435121 10.071078 3.955058 6.193040 47 H 6.764523 10.821439 14.447254 8.406759 9.666785 48 H 7.096622 9.885368 12.317141 6.198085 8.323005 6 7 8 9 10 6 N 0.000000 7 N 5.196878 0.000000 8 N 7.020220 2.251859 0.000000 9 N 7.587845 10.899733 12.985601 0.000000 10 C 3.202608 2.956075 4.401441 10.332791 0.000000 11 C 2.478809 4.453131 5.824369 10.006183 1.553662 12 C 3.569078 2.419770 3.593870 10.412252 1.543442 13 C 4.633881 3.283412 4.146975 11.750770 1.526396 14 C 2.979967 5.376274 6.881315 10.008111 2.538849 15 C 1.294650 4.923411 6.453341 8.843723 2.525640 16 C 5.502634 4.074011 4.242202 12.867468 2.558221 17 C 5.432870 3.604965 4.521725 12.105148 2.540123 18 C 1.375531 6.057565 7.807883 6.845226 4.386989 19 C 6.824592 4.961424 4.703397 14.151176 3.846314 20 C 6.767748 4.572165 4.958239 13.449887 3.829258 21 C 6.074611 2.197277 1.320427 12.458099 3.520216 22 C 2.308910 6.449968 7.897877 7.754129 4.738848 23 C 7.344030 5.144958 5.023185 14.389964 4.310597 24 C 2.447435 6.825158 8.736467 5.378926 5.500117 25 C 6.502251 1.320401 1.351911 12.047920 4.057653 26 C 3.733358 7.962933 9.781450 4.820108 6.772084 27 C 2.818189 6.717605 8.812324 4.821393 5.579964 28 C 4.863640 8.856537 10.763719 3.501652 7.873687 29 C 4.199519 7.751366 9.888008 3.502529 6.870939 30 C 5.054203 8.765562 10.816651 2.586377 7.920906 31 C 6.446896 9.916353 11.992770 1.159385 9.239891 32 H 3.318488 4.918604 5.905950 10.903431 2.133194 33 H 3.005833 2.714002 4.196863 9.441255 2.149738 34 H 3.967101 3.295058 3.911308 11.014259 2.193989 35 H 2.723917 5.314274 7.082703 9.199341 2.808058 36 H 4.011815 5.450749 6.766589 10.952955 2.749577 37 H 3.221153 6.383587 7.831417 10.052907 3.485283 38 H 3.783600 2.023951 4.125052 9.695265 1.926941 39 H 5.189711 3.555159 4.896725 11.385664 2.706321 40 H 7.566464 5.763452 5.183453 15.002339 4.704787 41 H 7.498227 5.181107 5.599316 13.839547 4.699082 42 H 6.377486 3.221550 2.147887 13.017171 3.914280 43 H 3.348119 7.279111 8.621774 7.725362 5.746813 44 H 7.233321 2.096517 2.143750 12.294075 4.891554 45 H 4.093861 8.312118 9.965515 5.620250 7.048627 46 H 2.435370 6.021767 8.175313 5.638784 4.817271 47 H 5.827338 9.777631 11.616667 3.482228 8.843054 48 H 4.826259 7.940556 10.142348 3.483926 7.210587 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873248 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846005 4.482389 17 C 3.535978 3.650483 1.392163 3.571555 4.870061 18 C 3.659461 4.392098 5.858621 4.258252 2.213720 19 C 4.437391 4.369081 2.443070 4.857129 5.814402 20 C 4.710034 4.805340 2.431539 4.633010 6.124469 21 C 4.792802 2.523592 3.431256 5.994659 5.373550 22 C 3.902226 4.469660 6.135491 4.769062 2.429543 23 C 5.049240 5.067670 2.784220 5.160257 6.495629 24 C 4.918050 5.531505 6.989419 5.287766 3.573274 25 C 5.581919 3.463282 3.999575 6.491100 6.155237 26 C 6.147019 6.637396 8.274606 6.576706 4.716043 27 C 5.189021 5.829580 7.006408 5.292716 4.106066 28 C 7.332581 7.778742 9.374325 7.634703 5.959442 29 C 6.546996 7.099558 8.271480 6.555903 5.487784 30 C 7.508751 7.985221 9.377567 7.629883 6.286344 31 C 8.880339 9.313623 10.674630 8.927699 7.694920 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165102 2.622154 34 H 2.715320 1.085590 2.893386 4.194099 3.009560 35 H 2.152047 4.156549 3.521495 1.086941 2.716863 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752822 3.734845 39 H 3.713652 3.897883 2.124422 3.553964 4.883448 40 H 5.155267 5.039738 3.415726 5.649826 6.464268 41 H 5.584778 5.718848 3.413953 5.321950 6.973251 42 H 4.943217 2.859524 3.755243 6.230423 5.512335 43 H 4.933971 5.326176 7.128822 5.814201 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010093 45 H 6.334670 6.778313 8.536359 6.903483 4.844099 46 H 4.532829 5.264290 6.169628 4.508814 3.696783 47 H 8.270930 8.662817 10.352201 8.616743 6.853836 48 H 7.006266 7.557991 8.525023 6.865035 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615366 6.742379 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407101 4.184588 6.827428 4.135673 4.806586 22 C 6.628384 7.217781 1.368491 7.981919 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882766 7.712198 1.466539 9.226655 9.080717 25 C 4.524152 4.141758 7.339661 5.119417 4.773085 26 C 9.087946 9.062172 2.503222 10.448881 10.429417 27 C 8.080606 7.490819 2.473507 9.369330 8.856311 28 C 10.278249 10.049337 3.768726 11.629359 11.426801 29 C 9.395710 8.652389 3.749720 10.665839 10.004935 30 C 10.421177 9.870808 4.258878 11.732900 11.239278 31 C 11.763409 11.084565 5.685850 13.059117 12.440953 32 H 2.761758 3.825382 4.306044 3.978370 4.790936 33 H 4.117379 4.453925 3.620389 5.440109 5.704636 34 H 2.948042 4.201844 4.640088 4.234937 5.203985 35 H 4.565098 3.785440 4.040206 5.581756 4.945745 36 H 3.392029 2.932274 5.317089 4.167100 3.785123 37 H 4.566463 4.565657 4.302536 5.519617 5.515045 38 H 3.951709 2.849640 4.889360 4.998422 4.158082 39 H 3.342594 1.079652 6.516062 3.859753 2.143161 40 H 2.146629 3.858968 8.634294 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347061 4.695053 7.056081 4.011895 5.209910 43 H 7.540480 8.249446 2.209884 8.885542 9.510646 44 H 5.392266 4.655809 8.078520 5.858969 5.169128 45 H 9.207788 9.451647 2.733430 10.575119 10.796486 46 H 7.322526 6.538653 2.658011 8.563304 7.889376 47 H 11.205107 11.073954 4.641720 12.566686 12.451505 48 H 9.735457 8.736733 4.614400 10.947495 10.051557 21 22 23 24 25 21 C 0.000000 22 C 6.789136 0.000000 23 C 4.762100 8.798593 0.000000 24 C 7.882219 2.532677 9.735014 0.000000 25 C 2.086167 7.653700 5.206245 8.108692 0.000000 26 C 8.907659 3.020791 11.032395 1.398810 9.207545 27 C 8.111515 3.764152 9.684029 1.398536 7.999588 28 C 9.985953 4.400317 12.127091 2.417286 10.082400 29 C 9.280343 4.943582 10.909297 2.417778 8.988196 30 C 10.159259 5.203887 12.076005 2.792551 9.986350 31 C 11.412301 6.607490 13.340248 4.219541 11.096510 32 H 4.768278 4.222755 4.825175 5.677405 5.909050 33 H 3.240020 3.777743 6.089208 4.646070 3.879408 34 H 2.643093 4.398640 5.188977 5.923315 4.126215 35 H 6.313822 4.841995 5.709858 4.819753 6.491899 36 H 5.974142 5.788545 4.302597 6.341007 6.424101 37 H 6.864552 4.693789 5.912120 5.331243 7.509908 38 H 3.744707 5.587987 5.046302 5.588220 3.223237 39 H 4.671405 7.182133 3.363702 7.315515 4.221519 40 H 4.585873 8.498537 2.156133 9.954778 5.815714 41 H 5.639064 9.353118 2.136565 9.739184 5.283304 42 H 1.077135 6.816059 4.893440 8.224476 3.142609 43 H 7.505033 1.076257 9.765651 2.938771 8.437281 44 H 3.126886 8.501777 5.732302 8.719277 1.077002 45 H 9.007675 2.723254 11.278549 2.156183 9.526619 46 H 7.524613 4.024160 8.780422 2.138874 7.309414 47 H 10.823533 5.059514 13.114782 3.397059 10.978021 48 H 9.645317 5.881634 11.057962 3.397750 9.138307 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060043 7.489736 8.366107 33 H 5.697482 4.984094 6.802433 6.215280 7.030202 34 H 6.919437 6.431205 8.153809 7.742808 8.521802 35 H 6.168264 4.571786 7.093152 5.752125 6.919113 36 H 7.648417 6.265822 8.688128 7.493889 8.624608 37 H 6.513112 5.466375 7.587191 6.705897 7.675108 38 H 6.888431 5.279137 7.749992 6.355854 7.521724 39 H 8.694030 6.916207 9.573256 7.985595 9.262334 40 H 11.120171 10.203263 12.349184 11.527127 12.540352 41 H 11.113084 9.382160 12.035770 10.451006 11.738709 42 H 9.184603 8.609262 10.342367 9.833606 10.642272 43 H 2.912383 4.307190 4.245363 5.305695 5.284011 44 H 9.820999 8.469896 10.594105 9.349947 10.381462 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347418 3.321928 0.000000 34 H 9.890958 2.564459 1.773120 0.000000 35 H 8.154587 3.051489 4.236474 4.682865 0.000000 36 H 9.893359 2.504637 4.716478 4.516013 1.771004 37 H 8.972757 2.479602 4.892106 4.822745 1.768409 38 H 8.692922 4.021730 2.539357 3.480365 3.449258 39 H 10.407869 4.271540 4.487457 4.651992 3.446747 40 H 13.893069 4.515337 6.118426 4.701977 6.465975 41 H 12.875876 5.759313 6.552775 6.205849 5.491413 42 H 11.941644 4.685882 3.632957 2.541507 6.705531 43 H 6.617418 5.156685 4.593962 5.158958 5.900071 44 H 11.403749 6.843408 4.766234 5.174156 7.101237 45 H 4.570839 6.836191 5.865047 6.895709 6.652777 46 H 4.586158 5.541063 4.534936 5.966332 3.686400 47 H 2.666694 8.938641 7.669727 8.971538 8.119373 48 H 2.667234 8.011644 6.727936 8.300432 5.950368 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930612 4.789796 0.000000 39 H 3.049342 4.601047 2.388798 0.000000 40 H 4.991467 6.190293 5.969476 4.938538 0.000000 41 H 4.431847 6.197462 4.713954 2.494737 4.285381 42 H 6.209057 6.989450 4.556526 5.338191 4.226662 43 H 6.830714 5.667187 6.563013 8.233768 9.336173 44 H 7.100964 8.264488 3.740772 4.579044 6.583824 45 H 7.983027 6.760855 7.385010 9.195121 11.159212 46 H 5.409501 4.816126 4.412978 5.909718 9.447314 47 H 9.682689 8.515722 8.761891 10.623760 13.249888 48 H 7.714793 7.085916 6.473735 7.966029 11.864697 41 42 43 44 45 41 H 0.000000 42 H 6.128451 0.000000 43 H 10.391951 7.462608 0.000000 44 H 5.479781 4.155134 9.288936 0.000000 45 H 11.553207 9.164781 2.250790 10.217511 0.000000 46 H 8.368596 8.082395 4.773563 7.752268 4.281213 47 H 13.082175 11.134983 4.694806 11.497465 2.449593 48 H 10.391727 10.284579 6.323475 9.390771 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1213751950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0815526145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3458 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2783 2559. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 2 cycles NFock= 2 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 0.000000655 -0.000003358 -0.000002062 2 9 0.000000370 -0.000003607 -0.000001048 3 9 0.000000184 -0.000000254 -0.000000811 4 8 -0.000000180 0.000001398 0.000000609 5 7 -0.000000892 -0.000001956 0.000003352 6 7 0.000000315 0.000000184 -0.000001426 7 7 -0.000000765 -0.000000259 0.000003929 8 7 -0.000001019 -0.000002602 0.000005218 9 7 -0.000000387 0.000005330 0.000000727 10 6 0.000000001 -0.000000352 -0.000000052 11 6 0.000000477 -0.000000696 -0.000001965 12 6 -0.000000226 -0.000001942 0.000001314 13 6 0.000000023 -0.000000349 -0.000000155 14 6 0.000000745 0.000001037 -0.000003252 15 6 0.000000534 -0.000001042 -0.000001788 16 6 0.000000244 -0.000001951 -0.000000690 17 6 -0.000000016 0.000001351 0.000000046 18 6 0.000000260 -0.000000611 -0.000001333 19 6 0.000000375 -0.000001967 -0.000000884 20 6 -0.000000048 0.000001401 -0.000000203 21 6 -0.000000747 -0.000003022 0.000003564 22 6 0.000000473 -0.000002513 -0.000001579 23 6 0.000000153 -0.000000294 -0.000000536 24 6 0.000000187 0.000000665 -0.000000914 25 6 -0.000001519 -0.000000436 0.000005315 26 6 0.000000298 -0.000000020 -0.000000846 27 6 0.000000042 0.000002605 -0.000000520 28 6 0.000000108 0.000001204 -0.000000612 29 6 -0.000000054 0.000003784 0.000000060 30 6 -0.000000102 0.000003100 -0.000000101 31 6 -0.000000419 0.000004289 0.000000463 32 1 0.000000696 -0.000001932 -0.000002534 33 1 -0.000000317 -0.000001684 0.000001702 34 1 -0.000000051 -0.000003333 0.000000754 35 1 0.000000562 0.000002287 -0.000002703 36 1 0.000000769 0.000001335 -0.000003382 37 1 0.000001094 0.000000744 -0.000004626 38 1 -0.000000542 0.000001475 0.000001932 39 1 -0.000000184 0.000002638 0.000000352 40 1 0.000000442 -0.000003269 -0.000001263 41 1 -0.000000126 0.000002700 0.000000033 42 1 -0.000000518 -0.000004454 0.000002987 43 1 0.000000549 -0.000003444 -0.000001641 44 1 -0.000001532 0.000000352 0.000006347 45 1 0.000000358 -0.000001495 -0.000001250 46 1 -0.000000039 0.000003086 -0.000000393 47 1 0.000000083 0.000000634 -0.000000507 48 1 -0.000000316 0.000005243 0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006347 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000037 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 99 DE= 4.55D-12 DEPred=-1.60D-12 R=-2.84D+00 Trust test=-2.84D+00 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00130 0.00218 0.00300 0.00335 0.00637 Eigenvalues --- 0.00749 0.00987 0.01362 0.01500 0.01593 Eigenvalues --- 0.01806 0.01892 0.01946 0.02118 0.02123 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02237 Eigenvalues --- 0.02242 0.02246 0.02256 0.02287 0.02307 Eigenvalues --- 0.02316 0.02319 0.02328 0.02336 0.02473 Eigenvalues --- 0.02531 0.02561 0.03190 0.03291 0.03994 Eigenvalues --- 0.04772 0.04919 0.05234 0.05615 0.05669 Eigenvalues --- 0.05747 0.05765 0.06014 0.06511 0.06612 Eigenvalues --- 0.07828 0.08274 0.08653 0.09382 0.12383 Eigenvalues --- 0.14560 0.15386 0.15613 0.15909 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16026 Eigenvalues --- 0.16031 0.16056 0.16136 0.16690 0.17446 Eigenvalues --- 0.18382 0.19531 0.21094 0.21957 0.22233 Eigenvalues --- 0.22774 0.23070 0.23276 0.24019 0.24080 Eigenvalues --- 0.24409 0.24705 0.24841 0.24989 0.25089 Eigenvalues --- 0.25278 0.25914 0.26170 0.27330 0.27868 Eigenvalues --- 0.29087 0.29524 0.29823 0.31688 0.31947 Eigenvalues --- 0.32968 0.33427 0.34166 0.34925 0.34970 Eigenvalues --- 0.35062 0.35072 0.35410 0.35483 0.35932 Eigenvalues --- 0.35950 0.35988 0.36011 0.36060 0.36133 Eigenvalues --- 0.36158 0.36275 0.36498 0.36571 0.36643 Eigenvalues --- 0.37717 0.41831 0.42905 0.43041 0.43501 Eigenvalues --- 0.43543 0.45377 0.45894 0.46412 0.46695 Eigenvalues --- 0.47238 0.47408 0.48085 0.48197 0.48515 Eigenvalues --- 0.48934 0.49641 0.50016 0.51867 0.52945 Eigenvalues --- 0.53732 0.53912 0.56510 0.57711 0.61992 Eigenvalues --- 0.65272 0.66796 1.29353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.47789567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29733025D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.631464D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742507 -1.573152 2.602402 2 9 0 -3.555969 -0.942261 1.735045 3 9 0 -6.925335 -0.954868 -1.503812 4 8 0 -0.782269 0.312679 -1.216029 5 7 0 -2.180284 1.986198 0.808038 6 7 0 1.562385 -1.045274 0.237849 7 7 0 -1.971437 2.726872 -0.301237 8 7 0 -3.793184 3.458428 0.801909 9 7 0 8.655573 0.780408 -1.744309 10 6 0 -1.502348 -0.185901 -0.116563 11 6 0 -0.864621 -1.548206 0.272402 12 6 0 -1.373804 0.812797 1.053177 13 6 0 -2.968283 -0.396085 -0.486349 14 6 0 -0.773469 -2.475654 -0.936023 15 6 0 0.490712 -1.367159 0.889021 16 6 0 -3.929218 -0.766701 0.446880 17 6 0 -3.407844 -0.222483 -1.795839 18 6 0 2.654877 -0.936539 1.066536 19 6 0 -5.260993 -0.960865 0.140621 20 6 0 -4.735420 -0.407302 -2.156524 21 6 0 -3.275427 2.425742 1.441450 22 6 0 2.395064 -1.185965 2.386783 23 6 0 -5.638973 -0.773578 -1.176850 24 6 0 3.951079 -0.572953 0.484814 25 6 0 -2.963680 3.596883 -0.256589 26 6 0 5.120265 -0.544729 1.252197 27 6 0 4.025829 -0.245051 -0.872682 28 6 0 6.330440 -0.196314 0.684957 29 6 0 5.231496 0.104064 -1.451117 30 6 0 6.392597 0.130809 -0.673653 31 6 0 7.641063 0.489381 -1.264468 32 1 0 -1.520555 -1.988209 1.024433 33 1 0 -0.330056 1.111116 1.134379 34 1 0 -1.696960 0.379144 1.994464 35 1 0 -0.096415 -2.052512 -1.673580 36 1 0 -1.753601 -2.609447 -1.390718 37 1 0 -0.395701 -3.450307 -0.632491 38 1 0 -1.018347 1.250859 -1.305919 39 1 0 -2.679186 0.058497 -2.541330 40 1 0 -5.972367 -1.243653 0.900838 41 1 0 -5.069638 -0.271760 -3.174085 42 1 0 -3.644187 1.973905 2.347033 43 1 0 3.069489 -1.163952 3.225232 44 1 0 -3.084416 4.355387 -1.011590 45 1 0 5.089846 -0.802593 2.301294 46 1 0 3.122165 -0.267550 -1.463111 47 1 0 7.229069 -0.178280 1.284207 48 1 0 5.281127 0.356950 -2.500308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430264 0.000000 3 F 8.720039 4.673647 0.000000 4 O 4.523464 4.239944 6.279073 0.000000 5 N 4.942816 3.365669 6.042353 2.975224 0.000000 6 N 2.557727 5.333832 8.665042 3.074932 4.850001 7 N 5.855495 4.485502 6.288283 2.842409 1.350076 8 N 7.009356 4.504784 5.882508 4.799314 2.183792 9 N 9.330046 12.813870 15.679085 9.464181 11.197509 10 C 3.789012 2.866687 5.650182 1.405675 2.456114 11 C 2.830616 3.122475 6.343441 2.384346 3.809185 12 C 3.545649 2.882190 6.362572 2.397776 1.444774 13 C 4.969490 2.361837 4.123801 2.411107 2.823412 14 C 3.953878 4.150688 6.362439 2.802372 4.992895 15 C 1.743993 4.155950 7.803421 2.978854 4.287864 16 C 5.207846 1.352592 3.580129 3.719357 3.281411 17 C 6.196310 3.606545 3.604776 2.741573 3.628409 18 C 2.534032 6.246723 9.919047 4.310989 5.655793 19 C 6.517460 2.334446 2.339708 4.849885 4.315251 20 C 7.349441 4.101414 2.349807 4.126779 4.587612 21 C 5.786429 3.392396 5.781430 4.212252 1.339309 22 C 1.710950 5.991574 10.102474 5.032061 5.786957 23 C 7.459582 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619399 11.063312 5.107034 6.651867 25 C 6.974161 4.992118 6.161876 4.057717 2.083613 26 C 4.695260 8.698748 12.363668 6.455014 7.739566 27 C 4.961882 8.047982 10.992278 4.852501 6.805816 28 C 6.066076 9.969966 13.456659 7.379936 8.786975 29 C 6.276551 9.405635 12.202977 6.021973 7.973750 30 C 6.749781 10.292098 13.387874 7.197636 8.895627 31 C 8.172931 11.679907 14.639778 8.425325 10.148626 32 H 2.789930 2.396223 6.055697 3.295273 4.034597 33 H 3.242033 3.870875 7.397705 2.523176 2.072585 34 H 3.183089 2.295501 6.430663 3.338914 2.055196 35 H 4.383788 4.981957 6.918655 2.504771 5.178041 36 H 4.821771 3.974725 5.431137 3.084287 5.112391 37 H 3.909446 4.677908 7.044327 3.827534 5.900462 38 H 5.133286 4.527336 6.308479 0.971594 2.521832 39 H 6.389699 4.478577 4.486996 2.327944 3.896563 40 H 6.934942 2.574046 2.602669 5.817251 4.982012 41 H 8.297136 5.180765 2.588447 4.749430 5.413321 42 H 5.647116 2.980996 5.845738 4.862680 2.124069 43 H 2.443400 6.794593 11.059117 6.061459 6.582278 44 H 7.928043 5.985937 6.572195 4.656733 3.121147 45 H 4.425356 8.665464 12.604229 6.935209 7.928553 46 H 4.888330 7.435114 10.071064 3.955038 6.193017 47 H 6.764524 10.821459 14.447259 8.406769 9.666831 48 H 7.096620 9.885365 12.317126 6.198073 8.322996 6 7 8 9 10 6 N 0.000000 7 N 5.196883 0.000000 8 N 7.020229 2.251859 0.000000 9 N 7.587844 10.899749 12.985630 0.000000 10 C 3.202611 2.956077 4.401437 10.332796 0.000000 11 C 2.478809 4.453133 5.824367 10.006181 1.553662 12 C 3.569089 2.419770 3.593870 10.412271 1.543442 13 C 4.633882 3.283417 4.146968 11.750771 1.526396 14 C 2.979963 5.376277 6.881310 10.008102 2.538849 15 C 1.294650 4.923411 6.453343 8.843723 2.525640 16 C 5.502636 4.074019 4.242200 12.867472 2.558221 17 C 5.432868 3.604968 4.521713 12.105143 2.540123 18 C 1.375531 6.057571 7.807897 6.845225 4.386992 19 C 6.824593 4.961433 4.703394 14.151177 3.846314 20 C 6.767746 4.572170 4.958225 13.449880 3.829258 21 C 6.074622 2.197277 1.320426 12.458128 3.520212 22 C 2.308910 6.449967 7.897888 7.754129 4.738849 23 C 7.344029 5.144965 5.023176 14.389959 4.310597 24 C 2.447435 6.825168 8.736487 5.378925 5.500121 25 C 6.502257 1.320401 1.351911 12.047941 4.057653 26 C 3.733357 7.962962 9.781493 4.820108 6.772094 27 C 2.818190 6.717595 8.812320 4.821392 5.579960 28 C 4.863639 8.856566 10.763763 3.501652 7.873697 29 C 4.199519 7.751361 9.888010 3.502529 6.870936 30 C 5.054202 8.765575 10.816676 2.586376 7.920910 31 C 6.446895 9.916367 11.992797 1.159385 9.239895 32 H 3.318488 4.918605 5.905947 10.903429 2.133194 33 H 3.005847 2.713999 4.196864 9.441279 2.149738 34 H 3.967115 3.295058 3.911308 11.014281 2.193988 35 H 2.723913 5.314277 7.082697 9.199333 2.808057 36 H 4.011812 5.450754 6.766581 10.952947 2.749578 37 H 3.221145 6.383589 7.831412 10.052892 3.485283 38 H 3.783600 2.023952 4.125048 9.695269 1.926942 39 H 5.189708 3.555158 4.896710 11.385656 2.706321 40 H 7.566465 5.763462 5.183453 15.002342 4.704786 41 H 7.498224 5.181110 5.599300 13.839536 4.699082 42 H 6.377499 3.221550 2.147886 13.017205 3.914274 43 H 3.348119 7.279109 8.621785 7.725362 5.746814 44 H 7.233326 2.096517 2.143750 12.294092 4.891554 45 H 4.093858 8.312160 9.965575 5.620250 7.048642 46 H 2.435371 6.021735 8.175285 5.638784 4.817259 47 H 5.827336 9.777671 11.616726 3.482228 8.843068 48 H 4.826260 7.940537 10.142334 3.483925 7.210580 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889889 3.056799 0.000000 15 C 1.499975 2.873252 3.846982 2.481472 0.000000 16 C 3.167483 3.064726 1.389845 3.845998 4.482390 17 C 3.535979 3.650482 1.392163 3.571554 4.870061 18 C 3.659461 4.392110 5.858623 4.258248 2.213720 19 C 4.437389 4.369081 2.443070 4.857121 5.814403 20 C 4.710035 4.805339 2.431540 4.633008 6.124469 21 C 4.792799 2.523592 3.431247 5.994653 5.373553 22 C 3.902227 4.469667 6.135494 4.769061 2.429543 23 C 5.049240 5.067669 2.784220 5.160251 6.495629 24 C 4.918049 5.531521 6.989421 5.287760 3.573274 25 C 5.581919 3.463282 3.999576 6.491099 6.155238 26 C 6.147017 6.637426 8.274614 6.576692 4.716042 27 C 5.189021 5.829582 7.006402 5.292719 4.106066 28 C 7.332579 7.778771 9.374332 7.634690 5.959442 29 C 6.546996 7.099562 8.271475 6.555903 5.487784 30 C 7.508750 7.985239 9.377568 7.629875 6.286343 31 C 8.880337 9.313641 10.674631 8.927691 7.694919 32 H 1.090598 2.804994 2.629303 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165105 2.622157 34 H 2.715321 1.085590 2.893385 4.194099 3.009566 35 H 2.152047 4.156551 3.521489 1.086941 2.716863 36 H 2.163905 4.222396 2.681847 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425610 2.680740 3.752824 3.734841 39 H 3.713654 3.897881 2.124422 3.553968 4.883447 40 H 5.155265 5.039739 3.415726 5.649816 6.464269 41 H 5.584779 5.718846 3.413953 5.321949 6.973250 42 H 4.943213 2.859523 3.755231 6.230414 5.512341 43 H 4.933972 5.326182 7.128824 5.814201 3.485580 44 H 6.436500 4.442904 4.781825 7.211748 7.010092 45 H 6.334668 6.778352 8.536371 6.903464 4.844098 46 H 4.532830 5.264276 6.169614 4.508826 3.696784 47 H 8.270928 8.662854 10.352211 8.616726 6.853835 48 H 7.006266 7.557987 8.525014 6.865040 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615371 6.742378 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407096 4.184576 6.827444 4.135666 4.806572 22 C 6.628390 7.217782 1.368491 7.981925 8.490687 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882770 7.712196 1.466539 9.226658 9.080714 25 C 4.524156 4.141754 7.339669 5.119423 4.773082 26 C 9.087956 9.062175 2.503222 10.448889 10.429419 27 C 8.080603 7.490810 2.473507 9.369325 8.856301 28 C 10.278259 10.049339 3.768726 11.629366 11.426801 29 C 9.395707 8.652379 3.749720 10.665835 10.004924 30 C 10.421180 9.870804 4.258878 11.732901 11.239272 31 C 11.763412 11.084560 5.685849 13.059117 12.440946 32 H 2.761758 3.825387 4.306044 3.978371 4.790941 33 H 4.117380 4.453924 3.620403 5.440110 5.704635 34 H 2.948042 4.201842 4.640104 4.234937 5.203983 35 H 4.565089 3.785435 4.040203 5.581746 4.945737 36 H 3.392019 2.932276 5.317086 4.167088 3.785122 37 H 4.566457 4.565658 4.302528 5.519610 5.515045 38 H 3.951711 2.849641 4.889359 4.998425 4.158083 39 H 3.342594 1.079652 6.516059 3.859753 2.143161 40 H 2.146629 3.858968 8.634299 1.078866 3.402497 41 H 3.828435 2.159525 8.837021 3.390982 1.079585 42 H 3.347050 4.695036 7.056101 4.011881 5.209891 43 H 7.540487 8.249446 2.209884 8.885550 9.510648 44 H 5.392273 4.655807 8.078525 5.858977 5.169129 45 H 9.207804 9.451654 2.733430 10.575132 10.796492 46 H 7.322515 6.538636 2.658010 8.563293 7.889360 47 H 11.205120 11.073958 4.641720 12.566697 12.451509 48 H 9.735449 8.736718 4.614399 10.947486 10.051541 21 22 23 24 25 21 C 0.000000 22 C 6.789150 0.000000 23 C 4.762090 8.798597 0.000000 24 C 7.882240 2.532677 9.735013 0.000000 25 C 2.086167 7.653704 5.206247 8.108705 0.000000 26 C 8.907702 3.020792 11.032400 1.398810 9.207581 27 C 8.111516 3.764150 9.684021 1.398536 7.999579 28 C 9.985997 4.400318 12.127094 2.417286 10.082436 29 C 9.280349 4.943581 10.909288 2.417777 8.988192 30 C 10.159285 5.203886 12.076002 2.792550 9.986367 31 C 11.412329 6.607490 13.340244 4.219541 11.096529 32 H 4.768274 4.222756 4.825178 5.677405 5.909050 33 H 3.240022 3.777748 6.089208 4.646089 3.879407 34 H 2.643094 4.398653 5.188976 5.923334 4.126216 35 H 6.313817 4.841995 5.709848 4.819748 6.491897 36 H 5.974133 5.788544 4.302589 6.341002 6.424101 37 H 6.864547 4.693786 5.912116 5.331232 7.509907 38 H 3.744703 5.587982 5.046304 5.588221 3.223234 39 H 4.671391 7.182131 3.363702 7.315511 4.221511 40 H 4.585870 8.498545 2.156133 9.954783 5.815722 41 H 5.639049 9.353118 2.136565 9.739179 5.283298 42 H 1.077135 6.816078 4.893423 8.224501 3.142609 43 H 7.505047 1.076258 9.765656 2.938771 8.437283 44 H 3.126886 8.501778 5.732308 8.719286 1.077002 45 H 9.007734 2.723257 11.278559 2.156183 9.526669 46 H 7.524592 4.024158 8.780408 2.138874 7.309381 47 H 10.823589 5.059516 13.114789 3.397059 10.978070 48 H 9.645309 5.881633 11.057949 3.397749 9.138287 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382063 2.420892 0.000000 30 C 2.405011 2.404677 1.398819 1.397613 0.000000 31 C 3.709098 3.709825 2.447073 2.447309 1.426991 32 H 6.799706 6.115556 8.060041 7.489736 8.366105 33 H 5.697517 4.984097 6.802468 6.215288 7.030224 34 H 6.919470 6.431211 8.153841 7.742817 8.521823 35 H 6.168251 4.571788 7.093139 5.752125 6.919105 36 H 7.648405 6.265824 8.688116 7.493889 8.624601 37 H 6.513088 5.466378 7.587167 6.705896 7.675094 38 H 6.888444 5.279125 7.750005 6.355845 7.521727 39 H 8.694030 6.916195 9.573255 7.985583 9.262327 40 H 11.120181 10.203260 12.349193 11.527123 12.540355 41 H 11.113083 9.382148 12.035767 10.450992 11.738700 42 H 9.184651 8.609268 10.342415 9.833616 10.642302 43 H 2.912385 4.307188 4.245365 5.305694 5.284010 44 H 9.821032 8.469883 10.594139 9.349938 10.381476 45 H 1.080751 3.393687 2.125840 3.862989 3.379158 46 H 3.382621 1.079686 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141808 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762826 0.000000 33 H 8.347441 3.321925 0.000000 34 H 9.890980 2.564457 1.773120 0.000000 35 H 8.154579 3.051489 4.236479 4.682867 0.000000 36 H 9.893351 2.504637 4.716480 4.516010 1.771004 37 H 8.972743 2.479603 4.892108 4.822745 1.768409 38 H 8.692926 4.021731 2.539356 3.480364 3.449260 39 H 10.407862 4.271545 4.487455 4.651990 3.446745 40 H 13.893072 4.515337 6.118427 4.701977 6.465964 41 H 12.875866 5.759318 6.552774 6.205847 5.491407 42 H 11.941676 4.685875 3.632960 2.541508 6.705524 43 H 6.617417 5.156687 4.593964 5.158970 5.900071 44 H 11.403766 6.843410 4.766233 5.174157 7.101235 45 H 4.570839 6.836187 5.865093 6.895751 6.652760 46 H 4.586158 5.541065 4.534921 5.966323 3.686413 47 H 2.666694 8.938638 7.669769 8.971576 8.119357 48 H 2.667234 8.011645 6.727934 8.300433 5.950373 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930618 4.789797 0.000000 39 H 3.049351 4.601051 2.388798 0.000000 40 H 4.991453 6.190285 5.969479 4.938538 0.000000 41 H 4.431849 6.197464 4.713955 2.494737 4.285381 42 H 6.209043 6.989443 4.556522 5.338175 4.226651 43 H 6.830714 5.667185 6.563006 8.233765 9.336183 44 H 7.100966 8.264488 3.740771 4.579037 6.583835 45 H 7.983009 6.760821 7.385030 9.195126 11.159227 46 H 5.409512 4.816145 4.412949 5.909699 9.447304 47 H 9.682673 8.515691 8.761910 10.623761 13.249901 48 H 7.714798 7.085924 6.473718 7.966012 11.864689 41 42 43 44 45 41 H 0.000000 42 H 6.128431 0.000000 43 H 10.391952 7.462629 0.000000 44 H 5.479779 4.155134 9.288935 0.000000 45 H 11.553211 9.164844 2.250796 10.217559 0.000000 46 H 8.368578 8.082379 4.773560 7.752230 4.281213 47 H 13.082175 11.135044 4.694809 11.497512 2.449593 48 H 10.391708 10.284576 6.323472 9.390746 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621766 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1211055793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0812829941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 945. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3324 2786. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003370 -0.000002175 2 9 0.000000392 -0.000003620 -0.000000858 3 9 0.000000229 -0.000000250 -0.000000766 4 8 -0.000000227 0.000001441 0.000000650 5 7 -0.000000375 -0.000001767 0.000002564 6 7 0.000000395 0.000000240 -0.000001340 7 7 -0.000001187 -0.000000225 0.000004105 8 7 -0.000001320 -0.000002098 0.000005040 9 7 -0.000000398 0.000005342 0.000000729 10 6 0.000000068 -0.000000391 -0.000000044 11 6 0.000000489 -0.000000540 -0.000001943 12 6 -0.000000226 -0.000001916 0.000001395 13 6 0.000000132 -0.000000280 -0.000000396 14 6 0.000000763 0.000000998 -0.000003254 15 6 0.000000418 -0.000001168 -0.000001757 16 6 0.000000257 -0.000001955 -0.000000661 17 6 -0.000000113 0.000001329 0.000000004 18 6 0.000000446 -0.000000564 -0.000001293 19 6 0.000000189 -0.000001983 -0.000000921 20 6 0.000000003 0.000001378 -0.000000089 21 6 -0.000000780 -0.000003177 0.000003862 22 6 0.000000552 -0.000002527 -0.000001721 23 6 0.000000184 -0.000000229 -0.000000754 24 6 0.000000191 0.000000646 -0.000000818 25 6 -0.000000988 -0.000000955 0.000005381 26 6 0.000000134 -0.000000011 -0.000000984 27 6 -0.000000074 0.000002519 -0.000000325 28 6 -0.000000012 0.000001152 -0.000000327 29 6 -0.000000261 0.000003741 -0.000000088 30 6 -0.000000089 0.000003084 -0.000000001 31 6 -0.000000111 0.000004375 0.000000317 32 1 0.000000691 -0.000001933 -0.000002521 33 1 -0.000000389 -0.000001693 0.000001705 34 1 -0.000000063 -0.000003385 0.000000789 35 1 0.000000569 0.000002295 -0.000002710 36 1 0.000000768 0.000001337 -0.000003381 37 1 0.000001095 0.000000743 -0.000004632 38 1 -0.000000521 0.000001465 0.000001940 39 1 -0.000000228 0.000002597 0.000000407 40 1 0.000000423 -0.000003271 -0.000001224 41 1 -0.000000114 0.000002691 0.000000084 42 1 -0.000000655 -0.000004550 0.000003245 43 1 0.000000530 -0.000003427 -0.000001665 44 1 -0.000001584 0.000000362 0.000006381 45 1 0.000000375 -0.000001446 -0.000001283 46 1 -0.000000017 0.000003063 -0.000000427 47 1 0.000000117 0.000000682 -0.000000519 48 1 -0.000000279 0.000005250 0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006381 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000056 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= 4.37D-11 DEPred=-5.63D-12 R=-7.75D+00 Trust test=-7.75D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00134 0.00235 0.00307 0.00345 0.00637 Eigenvalues --- 0.00745 0.00990 0.01363 0.01499 0.01596 Eigenvalues --- 0.01809 0.01891 0.01949 0.02119 0.02123 Eigenvalues --- 0.02180 0.02187 0.02202 0.02229 0.02237 Eigenvalues --- 0.02242 0.02246 0.02256 0.02288 0.02309 Eigenvalues --- 0.02317 0.02320 0.02325 0.02335 0.02480 Eigenvalues --- 0.02531 0.02563 0.03195 0.03286 0.04012 Eigenvalues --- 0.04737 0.04922 0.05217 0.05616 0.05670 Eigenvalues --- 0.05742 0.05759 0.06012 0.06447 0.06609 Eigenvalues --- 0.07813 0.08273 0.08685 0.09343 0.12395 Eigenvalues --- 0.14719 0.15361 0.15621 0.15966 0.15992 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16030 Eigenvalues --- 0.16039 0.16052 0.16134 0.16736 0.17450 Eigenvalues --- 0.18511 0.19589 0.21128 0.21953 0.22282 Eigenvalues --- 0.22792 0.23073 0.23298 0.24057 0.24202 Eigenvalues --- 0.24407 0.24728 0.24911 0.25020 0.25093 Eigenvalues --- 0.25269 0.25913 0.26198 0.27276 0.27932 Eigenvalues --- 0.29075 0.29498 0.29810 0.31643 0.32186 Eigenvalues --- 0.32936 0.33406 0.34144 0.34926 0.34967 Eigenvalues --- 0.35043 0.35069 0.35431 0.35503 0.35929 Eigenvalues --- 0.35950 0.35993 0.35997 0.36053 0.36133 Eigenvalues --- 0.36157 0.36273 0.36513 0.36553 0.36649 Eigenvalues --- 0.37654 0.41863 0.42893 0.43079 0.43492 Eigenvalues --- 0.43529 0.45330 0.45926 0.46418 0.46842 Eigenvalues --- 0.47238 0.47393 0.48080 0.48195 0.48517 Eigenvalues --- 0.49001 0.49584 0.49892 0.51812 0.52898 Eigenvalues --- 0.53749 0.53976 0.56373 0.57669 0.62079 Eigenvalues --- 0.65313 0.66787 1.29484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-4.06627820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33922229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.00939 D103 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 -0.00001 -0.00001 -3.13206 D105 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13306 0.00000 0.00000 0.00001 0.00001 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.146128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573163 2.602387 2 9 0 -3.555965 -0.942278 1.735039 3 9 0 -6.925341 -0.954854 -1.503808 4 8 0 -0.782273 0.312689 -1.216031 5 7 0 -2.180283 1.986191 0.808054 6 7 0 1.562386 -1.045277 0.237837 7 7 0 -1.971442 2.726873 -0.301217 8 7 0 -3.793181 3.458425 0.801945 9 7 0 8.655585 0.780394 -1.744300 10 6 0 -1.502349 -0.185900 -0.116567 11 6 0 -0.864621 -1.548208 0.272384 12 6 0 -1.373803 0.812788 1.053181 13 6 0 -2.968285 -0.396081 -0.486352 14 6 0 -0.773469 -2.475645 -0.936049 15 6 0 0.490712 -1.367165 0.889005 16 6 0 -3.929218 -0.766705 0.446877 17 6 0 -3.407850 -0.222467 -1.795839 18 6 0 2.654875 -0.936540 1.066527 19 6 0 -5.260994 -0.960866 0.140620 20 6 0 -4.735427 -0.407282 -2.156522 21 6 0 -3.275421 2.425734 1.441477 22 6 0 2.395059 -1.185971 2.386772 23 6 0 -5.638978 -0.773567 -1.176849 24 6 0 3.951079 -0.572953 0.484810 25 6 0 -2.963682 3.596885 -0.256556 26 6 0 5.120247 -0.544641 1.252217 27 6 0 4.025851 -0.245141 -0.872707 28 6 0 6.330425 -0.196230 0.684980 29 6 0 5.231521 0.103969 -1.451139 30 6 0 6.392604 0.130801 -0.673651 31 6 0 7.641073 0.489370 -1.264462 32 1 0 -1.520555 -1.988218 1.024412 33 1 0 -0.330055 1.111106 1.134383 34 1 0 -1.696957 0.379128 1.994466 35 1 0 -0.096415 -2.052496 -1.673602 36 1 0 -1.753601 -2.609434 -1.390745 37 1 0 -0.395700 -3.450301 -0.632527 38 1 0 -1.018350 1.250870 -1.305913 39 1 0 -2.679194 0.058519 -2.541330 40 1 0 -5.972365 -1.243661 0.900837 41 1 0 -5.069649 -0.271731 -3.174080 42 1 0 -3.644177 1.973892 2.347059 43 1 0 3.069481 -1.163964 3.225224 44 1 0 -3.084423 4.355394 -1.011551 45 1 0 5.089812 -0.802427 2.301333 46 1 0 3.122201 -0.267706 -1.463155 47 1 0 7.229039 -0.178125 1.284251 48 1 0 5.281168 0.356784 -2.500346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430252 0.000000 3 F 8.720032 4.673648 0.000000 4 O 4.523460 4.239944 6.279074 0.000000 5 N 4.942804 3.365670 6.042352 2.975225 0.000000 6 N 2.557727 5.333830 8.665045 3.074935 4.850002 7 N 5.855486 4.485501 6.288279 2.842409 1.350076 8 N 7.009343 4.504788 5.882512 4.799318 2.183792 9 N 9.330047 12.813873 15.679100 9.464194 11.197522 10 C 3.789007 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122474 6.343441 2.384345 3.809185 12 C 3.545638 2.882189 6.362572 2.397776 1.444774 13 C 4.969484 2.361838 4.123801 2.411107 2.823412 14 C 3.953881 4.150688 6.362443 2.802370 4.992896 15 C 1.743993 4.155947 7.803421 2.978855 4.287863 16 C 5.207837 1.352592 3.580129 3.719357 3.281411 17 C 6.196305 3.606545 3.604776 2.741574 3.628409 18 C 2.534033 6.246718 9.919047 4.310990 5.655787 19 C 6.517451 2.334446 2.339708 4.849886 4.315251 20 C 7.349436 4.101414 2.349807 4.126780 4.587612 21 C 5.786415 3.392401 5.781435 4.212255 1.339309 22 C 1.710950 5.991563 10.102469 5.032058 5.786944 23 C 7.459576 3.584201 1.339588 4.976854 4.849605 24 C 3.972344 7.619396 11.063316 5.107038 6.651866 25 C 6.974149 4.992119 6.161875 4.057719 2.083613 26 C 4.695259 8.698729 12.363662 6.454998 7.739518 27 C 4.961884 8.047998 10.992296 4.852535 6.805873 28 C 6.066075 9.969950 13.456657 7.379926 8.786937 29 C 6.276553 9.405651 12.202998 6.022005 7.973804 30 C 6.749782 10.292099 13.387885 7.197646 8.895635 31 C 8.172932 11.679909 14.639791 8.425337 10.148637 32 H 2.789929 2.396221 6.055696 3.295272 4.034598 33 H 3.242023 3.870874 7.397704 2.523175 2.072585 34 H 3.183076 2.295501 6.430663 3.338914 2.055196 35 H 4.383791 4.981958 6.918661 2.504770 5.178041 36 H 4.821773 3.974727 5.431142 3.084284 5.112392 37 H 3.909452 4.677907 7.044330 3.827533 5.900462 38 H 5.133281 4.527336 6.308479 0.971594 2.521833 39 H 6.389696 4.478577 4.486996 2.327946 3.896563 40 H 6.934933 2.574047 2.602669 5.817252 4.982012 41 H 8.297132 5.180765 2.588447 4.749431 5.413320 42 H 5.647101 2.981006 5.845748 4.862684 2.124070 43 H 2.443399 6.794581 11.059111 6.061456 6.582265 44 H 7.928033 5.985937 6.572192 4.656734 3.121146 45 H 4.425354 8.665432 12.604214 6.935179 7.928465 46 H 4.888334 7.435146 10.071094 3.955104 6.193124 47 H 6.764522 10.821434 14.447250 8.406748 9.666766 48 H 7.096623 9.885392 12.317156 6.198122 8.323084 6 7 8 9 10 6 N 0.000000 7 N 5.196887 0.000000 8 N 7.020231 2.251859 0.000000 9 N 7.587846 10.899769 12.985645 0.000000 10 C 3.202614 2.956076 4.401440 10.332805 0.000000 11 C 2.478809 4.453132 5.824369 10.006184 1.553662 12 C 3.569089 2.419770 3.593870 10.412280 1.543442 13 C 4.633884 3.283415 4.146973 11.750782 1.526396 14 C 2.979963 5.376276 6.881313 10.008103 2.538849 15 C 1.294650 4.923411 6.453343 8.843725 2.525640 16 C 5.502637 4.074017 4.242205 12.867480 2.558221 17 C 5.432872 3.604965 4.521717 12.105158 2.540123 18 C 1.375531 6.057568 7.807890 6.845227 4.386991 19 C 6.824594 4.961431 4.703399 14.151186 3.846313 20 C 6.767750 4.572166 4.958230 13.449896 3.829258 21 C 6.074623 2.197277 1.320427 12.458139 3.520215 22 C 2.308909 6.449958 7.897873 7.754130 4.738844 23 C 7.344032 5.144961 5.023181 14.389973 4.310597 24 C 2.447436 6.825170 8.736484 5.378926 5.500123 25 C 6.502260 1.320401 1.351911 12.047962 4.057653 26 C 3.733360 7.962914 9.781435 4.820108 6.772079 27 C 2.818189 6.717662 8.812385 4.821393 5.579987 28 C 4.863642 8.856529 10.763716 3.501652 7.873686 29 C 4.199518 7.751426 9.888074 3.502529 6.870961 30 C 5.054204 8.765589 10.816685 2.586377 7.920917 31 C 6.446897 9.916385 11.992810 1.159385 9.239904 32 H 3.318488 4.918605 5.905949 10.903431 2.133194 33 H 3.005847 2.714000 4.196863 9.441288 2.149738 34 H 3.967113 3.295058 3.911308 11.014286 2.193989 35 H 2.723914 5.314276 7.082701 9.199335 2.808058 36 H 4.011812 5.450752 6.766586 10.952949 2.749577 37 H 3.221145 6.383588 7.831416 10.052889 3.485283 38 H 3.783603 2.023952 4.125052 9.695285 1.926942 39 H 5.189715 3.555156 4.896715 11.385675 2.706322 40 H 7.566466 5.763459 5.183458 15.002349 4.704786 41 H 7.498229 5.181105 5.599304 13.839555 4.699082 42 H 6.377499 3.221550 2.147887 13.017211 3.914279 43 H 3.348119 7.279100 8.621768 7.725364 5.746809 44 H 7.233330 2.096517 2.143750 12.294118 4.891554 45 H 4.093864 8.312071 9.965470 5.620249 7.048612 46 H 2.435368 6.021860 8.175405 5.638784 4.817308 47 H 5.827340 9.777605 11.616645 3.482228 8.843047 48 H 4.826258 7.940645 10.142441 3.483926 7.210618 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889888 3.056801 0.000000 15 C 1.499975 2.873250 3.846981 2.481472 0.000000 16 C 3.167483 3.064726 1.389845 3.846000 4.482388 17 C 3.535980 3.650481 1.392163 3.571557 4.870062 18 C 3.659461 4.392104 5.858623 4.258251 2.213720 19 C 4.437389 4.369081 2.443070 4.857124 5.814402 20 C 4.710036 4.805338 2.431539 4.633011 6.124470 21 C 4.792802 2.523592 3.431253 5.994657 5.373552 22 C 3.902226 4.469656 6.135489 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160255 6.495629 24 C 4.918050 5.531519 6.989423 5.287763 3.573275 25 C 5.581919 3.463282 3.999576 6.491099 6.155237 26 C 6.147021 6.637388 8.274602 6.576715 4.716044 27 C 5.189021 5.829625 7.006425 5.292696 4.106066 28 C 7.332582 7.778741 9.374324 7.634709 5.959443 29 C 6.546997 7.099602 8.271498 6.555885 5.487785 30 C 7.508753 7.985245 9.377576 7.629876 6.286345 31 C 8.880341 9.313649 10.674641 8.927692 7.694921 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846182 1.088576 3.443639 4.165104 2.622155 34 H 2.715321 1.085590 2.893385 4.194100 3.009564 35 H 2.152047 4.156551 3.521492 1.086941 2.716864 36 H 2.163905 4.222396 2.681849 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425610 2.680741 3.752823 3.734841 39 H 3.713655 3.897881 2.124422 3.553970 4.883449 40 H 5.155265 5.039738 3.415726 5.649819 6.464268 41 H 5.584780 5.718845 3.413953 5.321953 6.973252 42 H 4.943217 2.859524 3.755239 6.230421 5.512339 43 H 4.933971 5.326171 7.128819 5.814204 3.485579 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334674 6.778283 8.536347 6.903504 4.844102 46 H 4.532829 5.264359 6.169655 4.508779 3.696783 47 H 8.270933 8.662805 10.352195 8.616754 6.853837 48 H 7.006265 7.558051 8.525049 6.865006 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742380 0.000000 19 C 1.380261 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407102 4.184581 6.827437 4.135673 4.806578 22 C 6.628383 7.217779 1.368491 7.981918 8.490684 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882770 7.712201 1.466539 9.226659 9.080720 25 C 4.524157 4.141754 7.339665 5.119422 4.773081 26 C 9.087943 9.062168 2.503222 10.448878 10.429414 27 C 8.080622 7.490835 2.473507 9.369343 8.856323 28 C 10.278249 10.049336 3.768726 11.629359 11.426800 29 C 9.395726 8.652405 3.749720 10.665853 10.004948 30 C 10.421185 9.870816 4.258879 11.732907 11.239284 31 C 11.763419 11.084574 5.685850 13.059126 12.440961 32 H 2.761756 3.825386 4.306044 3.978369 4.790940 33 H 4.117379 4.453924 3.620396 5.440109 5.704635 34 H 2.948042 4.201843 4.640097 4.234936 5.203983 35 H 4.565092 3.785439 4.040206 5.581750 4.945742 36 H 3.392022 2.932278 5.317088 4.167092 3.785125 37 H 4.566458 4.565660 4.302533 5.519612 5.515048 38 H 3.951712 2.849642 4.889358 4.998426 4.158084 39 H 3.342594 1.079652 6.516063 3.859753 2.143161 40 H 2.146630 3.858968 8.634296 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347060 4.695045 7.056092 4.011892 5.209900 43 H 7.540478 8.249443 2.209884 8.885541 9.510644 44 H 5.392272 4.655805 8.078522 5.858975 5.169126 45 H 9.207778 9.451636 2.733431 10.575110 10.796477 46 H 7.322550 6.538677 2.658012 8.563325 7.889396 47 H 11.205102 11.073948 4.641720 12.566681 12.451500 48 H 9.735479 8.736756 4.614400 10.947515 10.051576 21 22 23 24 25 21 C 0.000000 22 C 6.789134 0.000000 23 C 4.762095 8.798592 0.000000 24 C 7.882236 2.532677 9.735017 0.000000 25 C 2.086167 7.653692 5.206245 8.108706 0.000000 26 C 8.907648 3.020789 11.032392 1.398810 9.207527 27 C 8.111572 3.764153 9.684041 1.398536 7.999649 28 C 9.985953 4.400316 12.127090 2.417286 10.082392 29 C 9.280403 4.943584 10.909310 2.417778 8.988261 30 C 10.159291 5.203887 12.076011 2.792551 9.986381 31 C 11.412338 6.607491 13.340256 4.219542 11.096547 32 H 4.768277 4.222755 4.825177 5.677405 5.909050 33 H 3.240021 3.777736 6.089207 4.646086 3.879407 34 H 2.643093 4.398640 5.188975 5.923330 4.126216 35 H 6.313821 4.841998 5.709853 4.819751 6.491898 36 H 5.974139 5.788546 4.302593 6.341005 6.424101 37 H 6.864551 4.693793 5.912119 5.331235 7.509907 38 H 3.744706 5.587976 5.046305 5.588224 3.223236 39 H 4.671396 7.182130 3.363702 7.315518 4.221511 40 H 4.585876 8.498537 2.156134 9.954782 5.815722 41 H 5.639054 9.353116 2.136565 9.739186 5.283297 42 H 1.077135 6.816060 4.893433 8.224494 3.142609 43 H 7.505029 1.076257 9.765649 2.938771 8.437271 44 H 3.126886 8.501768 5.732305 8.719289 1.077002 45 H 9.007635 2.723251 11.278542 2.156183 9.526569 46 H 7.524698 4.024163 8.780440 2.138874 7.309509 47 H 10.823515 5.059512 13.114778 3.397059 10.977994 48 H 9.645400 5.881636 11.057980 3.397750 9.138403 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799710 6.115554 8.060044 7.489734 8.366107 33 H 5.697471 4.984148 6.802432 6.215334 7.030230 34 H 6.919433 6.431246 8.153812 7.742849 8.521825 35 H 6.168274 4.571766 7.093159 5.752106 6.919108 36 H 7.648425 6.265805 8.688134 7.493873 8.624603 37 H 6.513125 5.466338 7.587197 6.705861 7.675093 38 H 6.888415 5.279174 7.749984 6.355892 7.521739 39 H 8.694026 6.916223 9.573255 7.985612 9.262342 40 H 11.120168 10.203275 12.349184 11.527140 12.540360 41 H 11.113081 9.382171 12.035768 10.451017 11.738714 42 H 9.184596 8.609316 10.342369 9.833663 10.642304 43 H 2.912380 4.307193 4.245362 5.305698 5.284012 44 H 9.820978 8.469958 10.594095 9.350015 10.381493 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347448 3.321926 0.000000 34 H 9.890984 2.564458 1.773120 0.000000 35 H 8.154581 3.051489 4.236477 4.682867 0.000000 36 H 9.893353 2.504637 4.716479 4.516012 1.771004 37 H 8.972740 2.479603 4.892107 4.822746 1.768408 38 H 8.692940 4.021730 2.539356 3.480365 3.449258 39 H 10.407879 4.271545 4.487456 4.651991 3.446750 40 H 13.893078 4.515335 6.118426 4.701977 6.465967 41 H 12.875883 5.759317 6.552773 6.205846 5.491412 42 H 11.941681 4.685881 3.632958 2.541507 6.705529 43 H 6.617419 5.156685 4.593953 5.158956 5.900075 44 H 11.403788 6.843409 4.766233 5.174157 7.101236 45 H 4.570838 6.836196 5.865010 6.895685 6.652798 46 H 4.586158 5.541059 4.535019 5.966391 3.686361 47 H 2.666694 8.938643 7.669712 8.971529 8.119386 48 H 2.667235 8.011641 6.728007 8.300486 5.950339 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930615 4.789796 0.000000 39 H 3.049351 4.601053 2.388799 0.000000 40 H 4.991458 6.190287 5.969480 4.938538 0.000000 41 H 4.431852 6.197467 4.713956 2.494736 4.285381 42 H 6.209053 6.989449 4.556526 5.338182 4.226662 43 H 6.830716 5.667191 6.563001 8.233764 9.336173 44 H 7.100965 8.264488 3.740772 4.579036 6.583833 45 H 7.983046 6.760888 7.384978 9.195111 11.159204 46 H 5.409472 4.816066 4.413045 5.909744 9.447332 47 H 9.682700 8.515739 8.761872 10.623754 13.249884 48 H 7.714768 7.085865 6.473793 7.966054 11.864716 41 42 43 44 45 41 H 0.000000 42 H 6.128439 0.000000 43 H 10.391949 7.462608 0.000000 44 H 5.479775 4.155134 9.288924 0.000000 45 H 11.553200 9.164747 2.250782 10.217457 0.000000 46 H 8.368613 8.082473 4.773568 7.752366 4.281213 47 H 13.082170 11.134970 4.694802 11.497434 2.449592 48 H 10.391744 10.284656 6.323479 9.390873 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475255 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897530 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1208702067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0810476274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3324 2786. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000581 -0.000003341 -0.000002069 2 9 0.000000313 -0.000003612 -0.000001009 3 9 0.000000263 -0.000000240 -0.000000772 4 8 -0.000000258 0.000001501 0.000000586 5 7 -0.000000633 -0.000001921 0.000003121 6 7 0.000000335 0.000000158 -0.000001405 7 7 -0.000000992 -0.000000431 0.000004009 8 7 -0.000000962 -0.000002431 0.000005196 9 7 -0.000000436 0.000005322 0.000000736 10 6 0.000000041 -0.000000285 -0.000000005 11 6 0.000000531 -0.000000744 -0.000001918 12 6 -0.000000248 -0.000001731 0.000001425 13 6 0.000000031 -0.000000326 -0.000000245 14 6 0.000000732 0.000000981 -0.000003286 15 6 0.000000539 -0.000001016 -0.000001765 16 6 0.000000160 -0.000001947 -0.000000675 17 6 -0.000000019 0.000001337 0.000000054 18 6 0.000000172 -0.000000591 -0.000001304 19 6 0.000000459 -0.000001949 -0.000000823 20 6 -0.000000026 0.000001379 -0.000000161 21 6 -0.000000788 -0.000003257 0.000003639 22 6 0.000000557 -0.000002528 -0.000001585 23 6 0.000000046 -0.000000292 -0.000000662 24 6 0.000000252 0.000000656 -0.000000891 25 6 -0.000001424 -0.000000449 0.000005275 26 6 0.000000286 -0.000000014 -0.000000892 27 6 0.000000032 0.000002636 -0.000000596 28 6 0.000000066 0.000001169 -0.000000514 29 6 -0.000000163 0.000003773 0.000000091 30 6 -0.000000134 0.000003090 -0.000000084 31 6 -0.000000260 0.000004334 0.000000413 32 1 0.000000702 -0.000001959 -0.000002536 33 1 -0.000000328 -0.000001697 0.000001722 34 1 -0.000000029 -0.000003359 0.000000656 35 1 0.000000564 0.000002304 -0.000002700 36 1 0.000000768 0.000001337 -0.000003382 37 1 0.000001085 0.000000750 -0.000004628 38 1 -0.000000553 0.000001416 0.000001950 39 1 -0.000000158 0.000002641 0.000000372 40 1 0.000000435 -0.000003263 -0.000001263 41 1 -0.000000148 0.000002693 0.000000026 42 1 -0.000000566 -0.000004478 0.000003015 43 1 0.000000573 -0.000003450 -0.000001661 44 1 -0.000001539 0.000000371 0.000006331 45 1 0.000000345 -0.000001521 -0.000001233 46 1 -0.000000016 0.000003089 -0.000000372 47 1 0.000000105 0.000000639 -0.000000526 48 1 -0.000000293 0.000005256 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006331 RMS 0.000001918 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 0.000000044 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= -3.14D-11 DEPred=-2.15D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 Eigenvalues --- 0.00155 0.00246 0.00315 0.00320 0.00639 Eigenvalues --- 0.00757 0.00981 0.01387 0.01517 0.01601 Eigenvalues --- 0.01826 0.01895 0.01947 0.02119 0.02123 Eigenvalues --- 0.02180 0.02186 0.02201 0.02230 0.02238 Eigenvalues --- 0.02242 0.02246 0.02256 0.02288 0.02310 Eigenvalues --- 0.02317 0.02320 0.02329 0.02336 0.02473 Eigenvalues --- 0.02533 0.02568 0.03216 0.03292 0.04012 Eigenvalues --- 0.04687 0.04924 0.05231 0.05618 0.05668 Eigenvalues --- 0.05741 0.05768 0.06000 0.06483 0.06613 Eigenvalues --- 0.07771 0.08301 0.08712 0.09367 0.12368 Eigenvalues --- 0.14817 0.15280 0.15594 0.15953 0.15993 Eigenvalues --- 0.16001 0.16002 0.16005 0.16010 0.16030 Eigenvalues --- 0.16039 0.16054 0.16138 0.16699 0.17453 Eigenvalues --- 0.18568 0.19710 0.21335 0.21953 0.22267 Eigenvalues --- 0.22777 0.22824 0.23257 0.23990 0.24126 Eigenvalues --- 0.24407 0.24735 0.24909 0.25046 0.25095 Eigenvalues --- 0.25249 0.25917 0.26147 0.27242 0.27943 Eigenvalues --- 0.29057 0.29528 0.29799 0.31736 0.32510 Eigenvalues --- 0.33027 0.33394 0.34162 0.34904 0.34964 Eigenvalues --- 0.35033 0.35074 0.35420 0.35496 0.35926 Eigenvalues --- 0.35942 0.35982 0.35997 0.36054 0.36142 Eigenvalues --- 0.36147 0.36301 0.36518 0.36573 0.36663 Eigenvalues --- 0.37816 0.41831 0.42866 0.43046 0.43521 Eigenvalues --- 0.43731 0.45327 0.45990 0.46403 0.46849 Eigenvalues --- 0.47207 0.47401 0.47973 0.48184 0.48509 Eigenvalues --- 0.48977 0.49602 0.49874 0.52004 0.52969 Eigenvalues --- 0.53645 0.53977 0.56482 0.57294 0.62362 Eigenvalues --- 0.65308 0.66167 1.29453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.83716093D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55211679D-03 Skip linear search -- no minimum in search direction. 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 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92138 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88989 0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 -0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 -0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 -0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 -0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92432 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A61 2.08360 0.00000 0.00000 -0.00000 -0.00000 2.08360 A62 2.13212 -0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 -0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 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0.00001 0.00001 0.00940 D103 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 0.00001 0.00001 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 -0.00001 -0.00001 3.13306 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.562991D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573171 2.602396 2 9 0 -3.555966 -0.942255 1.735048 3 9 0 -6.925341 -0.954855 -1.503799 4 8 0 -0.782271 0.312671 -1.216037 5 7 0 -2.180272 1.986195 0.808034 6 7 0 1.562383 -1.045280 0.237846 7 7 0 -1.971428 2.726867 -0.301243 8 7 0 -3.793166 3.458432 0.801911 9 7 0 8.655568 0.780433 -1.744298 10 6 0 -1.502347 -0.185906 -0.116568 11 6 0 -0.864623 -1.548213 0.272395 12 6 0 -1.373796 0.812792 1.053171 13 6 0 -2.968283 -0.396086 -0.486349 14 6 0 -0.773474 -2.475660 -0.936031 15 6 0 0.490710 -1.367170 0.889015 16 6 0 -3.929218 -0.766695 0.446884 17 6 0 -3.407848 -0.222485 -1.795839 18 6 0 2.654874 -0.936546 1.066534 19 6 0 -5.260995 -0.960855 0.140630 20 6 0 -4.735426 -0.407300 -2.156519 21 6 0 -3.275410 2.425744 1.441451 22 6 0 2.395061 -1.185981 2.386779 23 6 0 -5.638978 -0.773569 -1.176841 24 6 0 3.951076 -0.572954 0.484815 25 6 0 -2.963667 3.596882 -0.256590 26 6 0 5.120257 -0.544712 1.252203 27 6 0 4.025829 -0.245062 -0.872684 28 6 0 6.330432 -0.196291 0.684965 29 6 0 5.231495 0.104058 -1.451116 30 6 0 6.392593 0.130821 -0.673647 31 6 0 7.641059 0.489399 -1.264459 32 1 0 -1.520558 -1.988215 1.024427 33 1 0 -0.330046 1.111107 1.134368 34 1 0 -1.696949 0.379141 1.994460 35 1 0 -0.096419 -2.052518 -1.673587 36 1 0 -1.753606 -2.609451 -1.390726 37 1 0 -0.395707 -3.450314 -0.632500 38 1 0 -1.018345 1.250852 -1.305926 39 1 0 -2.679191 0.058489 -2.541332 40 1 0 -5.972367 -1.243638 0.900849 41 1 0 -5.069647 -0.271759 -3.174079 42 1 0 -3.644169 1.973910 2.347036 43 1 0 3.069485 -1.163972 3.225229 44 1 0 -3.084405 4.355386 -1.011592 45 1 0 5.089836 -0.802567 2.301302 46 1 0 3.122168 -0.267574 -1.463116 47 1 0 7.229058 -0.178243 1.284220 48 1 0 5.281129 0.356936 -2.500309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430258 0.000000 3 F 8.720034 4.673648 0.000000 4 O 4.523469 4.239944 6.279072 0.000000 5 N 4.942818 3.365666 6.042353 2.975223 0.000000 6 N 2.557727 5.333828 8.665043 3.074932 4.849992 7 N 5.855499 4.485498 6.288280 2.842408 1.350076 8 N 7.009357 4.504781 5.882510 4.799315 2.183792 9 N 9.330047 12.813861 15.679088 9.464178 11.197486 10 C 3.789014 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122477 6.343441 2.384346 3.809184 12 C 3.545651 2.882188 6.362573 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411106 2.823412 14 C 3.953876 4.150694 6.362443 2.802370 4.992895 15 C 1.743993 4.155948 7.803421 2.978857 4.287862 16 C 5.207842 1.352592 3.580129 3.719357 3.281409 17 C 6.196309 3.606545 3.604776 2.741572 3.628411 18 C 2.534032 6.246717 9.919046 4.310991 5.655783 19 C 6.517455 2.334446 2.339708 4.849884 4.315250 20 C 7.349438 4.101414 2.349807 4.126778 4.587614 21 C 5.786429 3.392392 5.781431 4.212252 1.339309 22 C 1.710950 5.991567 10.102471 5.032065 5.786952 23 C 7.459578 3.584201 1.339588 4.976852 4.849606 24 C 3.972344 7.619392 11.063312 5.107034 6.651852 25 C 6.974163 4.992114 6.161875 4.057717 2.083613 26 C 4.695261 8.698737 12.363665 6.455010 7.739542 27 C 4.961882 8.047978 10.992281 4.852503 6.805807 28 C 6.066076 9.969954 13.456658 7.379932 8.786949 29 C 6.276551 9.405630 12.202981 6.021974 7.973738 30 C 6.749781 10.292090 13.387876 7.197634 8.895606 31 C 8.172932 11.679899 14.639780 8.425322 10.148604 32 H 2.789928 2.396226 6.055694 3.295273 4.034599 33 H 3.242039 3.870874 7.397705 2.523174 2.072585 34 H 3.183087 2.295501 6.430665 3.338914 2.055196 35 H 4.383787 4.981961 6.918661 2.504768 5.178039 36 H 4.821769 3.974733 5.431143 3.084284 5.112392 37 H 3.909443 4.677914 7.044331 3.827533 5.900462 38 H 5.133291 4.527335 6.308478 0.971594 2.521831 39 H 6.389699 4.478577 4.486996 2.327944 3.896566 40 H 6.934937 2.574046 2.602670 5.817251 4.982010 41 H 8.297134 5.180765 2.588447 4.749429 5.413323 42 H 5.647114 2.980994 5.845741 4.862681 2.124070 43 H 2.443400 6.794585 11.059113 6.061464 6.582274 44 H 7.928047 5.985933 6.572193 4.656732 3.121147 45 H 4.425356 8.665451 12.604224 6.935205 7.928525 46 H 4.888330 7.435114 10.071070 3.955044 6.193018 47 H 6.764524 10.821446 14.447255 8.406763 9.666800 48 H 7.096621 9.885362 12.317133 6.198075 8.322988 6 7 8 9 10 6 N 0.000000 7 N 5.196877 0.000000 8 N 7.020221 2.251859 0.000000 9 N 7.587845 10.899727 12.985601 0.000000 10 C 3.202609 2.956076 4.401438 10.332790 0.000000 11 C 2.478809 4.453132 5.824367 10.006182 1.553662 12 C 3.569080 2.419770 3.593870 10.412253 1.543442 13 C 4.633881 3.283416 4.146970 11.750768 1.526396 14 C 2.979967 5.376276 6.881311 10.008110 2.538848 15 C 1.294650 4.923410 6.453341 8.843723 2.525640 16 C 5.502634 4.074016 4.242199 12.867467 2.558221 17 C 5.432869 3.604968 4.521717 12.105144 2.540123 18 C 1.375530 6.057564 7.807886 6.845226 4.386990 19 C 6.824592 4.961430 4.703393 14.151174 3.846313 20 C 6.767747 4.572169 4.958230 13.449882 3.829257 21 C 6.074613 2.197277 1.320427 12.458101 3.520212 22 C 2.308910 6.449967 7.897882 7.754130 4.738848 23 C 7.344029 5.144963 5.023178 14.389960 4.310596 24 C 2.447435 6.825156 8.736470 5.378926 5.500117 25 C 6.502250 1.320401 1.351911 12.047915 4.057653 26 C 3.733358 7.962941 9.781465 4.820109 6.772087 27 C 2.818189 6.717589 8.812311 4.821393 5.579959 28 C 4.863639 8.856542 10.763732 3.501652 7.873690 29 C 4.199518 7.751351 9.887997 3.502529 6.870934 30 C 5.054202 8.765557 10.816652 2.586377 7.920905 31 C 6.446895 9.916348 11.992771 1.159385 9.239890 32 H 3.318488 4.918605 5.905948 10.903430 2.133194 33 H 3.005835 2.714000 4.196864 9.441256 2.149737 34 H 3.967104 3.295058 3.911308 11.014261 2.193989 35 H 2.723918 5.314273 7.082697 9.199341 2.808056 36 H 4.011815 5.450752 6.766584 10.952955 2.749578 37 H 3.221151 6.383588 7.831414 10.052905 3.485283 38 H 3.783598 2.023950 4.125048 9.695259 1.926942 39 H 5.189710 3.555160 4.896716 11.385659 2.706321 40 H 7.566464 5.763457 5.183451 15.002338 4.704786 41 H 7.498226 5.181110 5.599306 13.839541 4.699082 42 H 6.377489 3.221550 2.147886 13.017178 3.914275 43 H 3.348119 7.279110 8.621779 7.725363 5.746813 44 H 7.233320 2.096517 2.143750 12.294067 4.891554 45 H 4.093859 8.312135 9.965541 5.620250 7.048634 46 H 2.435370 6.021740 8.175288 5.638785 4.817261 47 H 5.827337 9.777643 11.616688 3.482228 8.843059 48 H 4.826259 7.940532 10.142326 3.483925 7.210579 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524658 0.000000 14 C 1.526027 3.889888 3.056801 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846003 4.482389 17 C 3.535978 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392100 5.858621 4.258252 2.213720 19 C 4.437390 4.369081 2.443070 4.857126 5.814402 20 C 4.710034 4.805340 2.431539 4.633009 6.124469 21 C 4.792800 2.523592 3.431249 5.994654 5.373550 22 C 3.902226 4.469662 6.135492 4.769062 2.429543 23 C 5.049240 5.067670 2.784220 5.160255 6.495629 24 C 4.918049 5.531507 6.989419 5.287765 3.573274 25 C 5.581919 3.463282 3.999576 6.491098 6.155237 26 C 6.147018 6.637406 8.274609 6.576701 4.716042 27 C 5.189020 5.829573 7.006402 5.292720 4.106066 28 C 7.332580 7.778750 9.374327 7.634699 5.959442 29 C 6.546996 7.099551 8.271475 6.555907 5.487784 30 C 7.508751 7.985222 9.377565 7.629882 6.286343 31 C 8.880338 9.313624 10.674628 8.927698 7.694920 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443639 4.165102 2.622154 34 H 2.715321 1.085590 2.893386 4.194100 3.009562 35 H 2.152047 4.156549 3.521492 1.086941 2.716864 36 H 2.163905 4.222396 2.681850 1.088718 3.431827 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425610 2.680741 3.752823 3.734843 39 H 3.713652 3.897882 2.124422 3.553965 4.883447 40 H 5.155266 5.039738 3.415726 5.649823 6.464268 41 H 5.584778 5.718847 3.413953 5.321949 6.973250 42 H 4.943214 2.859524 3.755233 6.230417 5.512337 43 H 4.933971 5.326178 7.128822 5.814201 3.485580 44 H 6.436500 4.442904 4.781825 7.211748 7.010092 45 H 6.334669 6.778329 8.536364 6.903475 4.844099 46 H 4.532829 5.264274 6.169618 4.508823 3.696783 47 H 8.270930 8.662829 10.352204 8.616736 6.853836 48 H 7.006265 7.557979 8.525015 6.865041 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742378 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407095 4.184579 6.827432 4.135666 4.806576 22 C 6.628385 7.217781 1.368491 7.981920 8.490685 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882766 7.712196 1.466539 9.226655 9.080715 25 C 4.524154 4.141756 7.339661 5.119420 4.773084 26 C 9.087949 9.062173 2.503222 10.448883 10.429418 27 C 8.080602 7.490813 2.473506 9.369325 8.856305 28 C 10.278252 10.049337 3.768726 11.629361 11.426800 29 C 9.395705 8.652382 3.749720 10.665835 10.004928 30 C 10.421176 9.870805 4.258878 11.732898 11.239274 31 C 11.763408 11.084561 5.685850 13.059115 12.440949 32 H 2.761758 3.825384 4.306044 3.978370 4.790937 33 H 4.117379 4.453924 3.620391 5.440110 5.704635 34 H 2.948043 4.201844 4.640091 4.234938 5.203985 35 H 4.565094 3.785436 4.040207 5.581751 4.945740 36 H 3.392026 2.932275 5.317089 4.167096 3.785123 37 H 4.566463 4.565658 4.302534 5.519616 5.515045 38 H 3.951711 2.849642 4.889358 4.998424 4.158084 39 H 3.342594 1.079652 6.516061 3.859753 2.143162 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347051 4.695041 7.056088 4.011883 5.209895 43 H 7.540482 8.249446 2.209884 8.885544 9.510646 44 H 5.392270 4.655809 8.078519 5.858974 5.169130 45 H 9.207794 9.451650 2.733430 10.575124 10.796488 46 H 7.322518 6.538643 2.658010 8.563297 7.889367 47 H 11.205111 11.073955 4.641720 12.566689 12.451506 48 H 9.735450 8.736723 4.614399 10.947488 10.051548 21 22 23 24 25 21 C 0.000000 22 C 6.789142 0.000000 23 C 4.762091 8.798594 0.000000 24 C 7.882223 2.532677 9.735013 0.000000 25 C 2.086167 7.653701 5.206246 8.108691 0.000000 26 C 8.907675 3.020792 11.032397 1.398810 9.207556 27 C 8.111506 3.764151 9.684024 1.398536 7.999572 28 C 9.985968 4.400318 12.127091 2.417286 10.082409 29 C 9.280335 4.943582 10.909291 2.417777 8.988181 30 C 10.159262 5.203887 12.076002 2.792551 9.986347 31 C 11.412304 6.607491 13.340245 4.219541 11.096506 32 H 4.768276 4.222755 4.825176 5.677405 5.909050 33 H 3.240022 3.777745 6.089207 4.646072 3.879407 34 H 2.643094 4.398644 5.188977 5.923318 4.126216 35 H 6.313817 4.841996 5.709853 4.819753 6.491895 36 H 5.974136 5.788544 4.302594 6.341007 6.424101 37 H 6.864549 4.693787 5.912119 5.331240 7.509907 38 H 3.744703 5.587985 5.046304 5.588217 3.223234 39 H 4.671396 7.182132 3.363702 7.315512 4.221516 40 H 4.585869 8.498539 2.156134 9.954778 5.815718 41 H 5.639054 9.353117 2.136565 9.739182 5.283301 42 H 1.077135 6.816068 4.893426 8.224483 3.142609 43 H 7.505040 1.076257 9.765652 2.938771 8.437281 44 H 3.126886 8.501777 5.732306 8.719274 1.077002 45 H 9.007701 2.723256 11.278553 2.156183 9.526640 46 H 7.524592 4.024158 8.780413 2.138873 7.309385 47 H 10.823554 5.059515 13.114784 3.397059 10.978037 48 H 9.645300 5.881634 11.057954 3.397749 9.138281 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799707 6.115556 8.060042 7.489736 8.366106 33 H 5.697493 4.984084 6.802442 6.215273 7.030203 34 H 6.919447 6.431200 8.153818 7.742803 8.521804 35 H 6.168261 4.571791 7.093149 5.752129 6.919113 36 H 7.648413 6.265826 8.688124 7.493892 8.624607 37 H 6.513102 5.466380 7.587182 6.705901 7.675105 38 H 6.888434 5.279124 7.749994 6.355842 7.521719 39 H 8.694030 6.916200 9.573255 7.985588 9.262330 40 H 11.120174 10.203259 12.349186 11.527123 12.540351 41 H 11.113084 9.382154 12.035768 10.450999 11.738704 42 H 9.184622 8.609257 10.342384 9.833601 10.642278 43 H 2.912385 4.307189 4.245365 5.305695 5.284011 44 H 9.821008 8.469878 10.594112 9.349928 10.381457 45 H 1.080751 3.393687 2.125840 3.862988 3.379158 46 H 3.382621 1.079686 3.861644 2.141849 3.387870 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347419 3.321928 0.000000 34 H 9.890960 2.564460 1.773120 0.000000 35 H 8.154587 3.051489 4.236474 4.682866 0.000000 36 H 9.893359 2.504637 4.716478 4.516013 1.771004 37 H 8.972755 2.479603 4.892106 4.822746 1.768409 38 H 8.692917 4.021731 2.539354 3.480364 3.449257 39 H 10.407865 4.271541 4.487455 4.651992 3.446744 40 H 13.893068 4.515337 6.118426 4.701978 6.465970 41 H 12.875871 5.759314 6.552774 6.205849 5.491409 42 H 11.941651 4.685878 3.632961 2.541508 6.705525 43 H 6.617419 5.156685 4.593963 5.158961 5.900073 44 H 11.403743 6.843410 4.766233 5.174157 7.101234 45 H 4.570839 6.836189 5.865066 6.895725 6.652771 46 H 4.586158 5.541063 4.534916 5.966319 3.686411 47 H 2.666694 8.938639 7.669741 8.971550 8.119368 48 H 2.667234 8.011645 6.727922 8.300423 5.950375 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930615 4.789796 0.000000 39 H 3.049345 4.601048 2.388800 0.000000 40 H 4.991463 6.190292 5.969478 4.938538 0.000000 41 H 4.431848 6.197463 4.713956 2.494737 4.285381 42 H 6.209049 6.989446 4.556522 5.338180 4.226651 43 H 6.830714 5.667186 6.563010 8.233767 9.336175 44 H 7.100966 8.264488 3.740770 4.579042 6.583830 45 H 7.983019 6.760839 7.385019 9.195124 11.159218 46 H 5.409510 4.816140 4.412956 5.909707 9.447307 47 H 9.682683 8.515709 8.761896 10.623760 13.249892 48 H 7.714799 7.085925 6.473717 7.966019 11.864691 41 42 43 44 45 41 H 0.000000 42 H 6.128436 0.000000 43 H 10.391951 7.462618 0.000000 44 H 5.479782 4.155134 9.288935 0.000000 45 H 11.553209 9.164810 2.250794 10.217531 0.000000 46 H 8.368587 8.082378 4.773561 7.752237 4.281212 47 H 13.082175 11.135007 4.694808 11.497480 2.449593 48 H 10.391718 10.284566 6.323474 9.390742 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1215622709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0817396827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 62. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1610 986. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 62. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000674 -0.000003457 -0.000002089 2 9 0.000000394 -0.000003600 -0.000000973 3 9 0.000000257 -0.000000246 -0.000000752 4 8 -0.000000112 0.000001326 0.000000674 5 7 -0.000000703 -0.000001937 0.000002792 6 7 0.000000311 0.000000233 -0.000001456 7 7 -0.000000891 -0.000000115 0.000004035 8 7 -0.000001273 -0.000002461 0.000005152 9 7 -0.000000329 0.000005338 0.000000707 10 6 0.000000105 -0.000000264 -0.000000144 11 6 0.000000477 -0.000000627 -0.000001906 12 6 -0.000000234 -0.000001930 0.000001351 13 6 0.000000049 -0.000000320 -0.000000220 14 6 0.000000768 0.000000980 -0.000003315 15 6 0.000000442 -0.000001027 -0.000001780 16 6 0.000000179 -0.000002018 -0.000000632 17 6 -0.000000142 0.000001337 -0.000000070 18 6 0.000000341 -0.000000700 -0.000001324 19 6 0.000000388 -0.000001961 -0.000000817 20 6 0.000000005 0.000001389 -0.000000133 21 6 -0.000000774 -0.000002955 0.000003961 22 6 0.000000504 -0.000002409 -0.000001617 23 6 0.000000074 -0.000000252 -0.000000786 24 6 0.000000276 0.000000662 -0.000000770 25 6 -0.000001179 -0.000000739 0.000005301 26 6 0.000000181 -0.000000027 -0.000000849 27 6 0.000000001 0.000002569 -0.000000530 28 6 0.000000056 0.000001147 -0.000000271 29 6 -0.000000270 0.000003755 -0.000000134 30 6 -0.000000087 0.000003108 -0.000000115 31 6 -0.000000341 0.000004330 0.000000409 32 1 0.000000677 -0.000001916 -0.000002540 33 1 -0.000000360 -0.000001653 0.000001758 34 1 -0.000000069 -0.000003381 0.000000745 35 1 0.000000569 0.000002271 -0.000002719 36 1 0.000000811 0.000001351 -0.000003351 37 1 0.000001081 0.000000759 -0.000004623 38 1 -0.000000589 0.000001455 0.000001967 39 1 -0.000000226 0.000002625 0.000000404 40 1 0.000000404 -0.000003277 -0.000001235 41 1 -0.000000116 0.000002693 0.000000045 42 1 -0.000000543 -0.000004497 0.000003063 43 1 0.000000544 -0.000003433 -0.000001645 44 1 -0.000001544 0.000000343 0.000006353 45 1 0.000000386 -0.000001445 -0.000001315 46 1 0.000000010 0.000003071 -0.000000419 47 1 0.000000116 0.000000663 -0.000000490 48 1 -0.000000300 0.000005238 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006353 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000046 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= 2.14D-11 DEPred=-1.56D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 Eigenvalues --- 0.00135 0.00225 0.00301 0.00352 0.00648 Eigenvalues --- 0.00771 0.00983 0.01381 0.01510 0.01599 Eigenvalues --- 0.01839 0.01896 0.01949 0.02119 0.02124 Eigenvalues --- 0.02180 0.02187 0.02204 0.02229 0.02237 Eigenvalues --- 0.02242 0.02247 0.02256 0.02288 0.02313 Eigenvalues --- 0.02317 0.02321 0.02328 0.02335 0.02473 Eigenvalues --- 0.02532 0.02566 0.03227 0.03291 0.04043 Eigenvalues --- 0.04777 0.04930 0.05232 0.05622 0.05667 Eigenvalues --- 0.05752 0.05764 0.06003 0.06525 0.06612 Eigenvalues --- 0.07785 0.08363 0.08709 0.09345 0.12433 Eigenvalues --- 0.14827 0.15281 0.15594 0.15960 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16030 Eigenvalues --- 0.16036 0.16061 0.16139 0.16748 0.17457 Eigenvalues --- 0.18577 0.19789 0.21288 0.21950 0.22300 Eigenvalues --- 0.22799 0.23004 0.23339 0.24033 0.24176 Eigenvalues --- 0.24416 0.24734 0.24936 0.25065 0.25100 Eigenvalues --- 0.25242 0.25920 0.26128 0.27289 0.28041 Eigenvalues --- 0.29091 0.29625 0.29794 0.31819 0.32292 Eigenvalues --- 0.33150 0.33316 0.34156 0.34940 0.34970 Eigenvalues --- 0.35069 0.35075 0.35425 0.35490 0.35933 Eigenvalues --- 0.35961 0.35994 0.36002 0.36056 0.36136 Eigenvalues --- 0.36159 0.36301 0.36524 0.36583 0.36649 Eigenvalues --- 0.37773 0.41846 0.42857 0.43037 0.43532 Eigenvalues --- 0.43740 0.45296 0.46087 0.46514 0.47063 Eigenvalues --- 0.47237 0.47491 0.48134 0.48186 0.48520 Eigenvalues --- 0.49028 0.49759 0.50010 0.52521 0.52971 Eigenvalues --- 0.53594 0.54004 0.56600 0.57114 0.62525 Eigenvalues --- 0.65333 0.66038 1.29417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.23071511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51439 0.48561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 -0.00000 0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 0.00000 2.59938 R12 2.49520 -0.00000 -0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 -0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 -0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 -0.00000 0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 -0.00000 0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 -0.00000 0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.311369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573162 2.602392 2 9 0 -3.555967 -0.942267 1.735043 3 9 0 -6.925340 -0.954858 -1.503807 4 8 0 -0.782272 0.312683 -1.216033 5 7 0 -2.180282 1.986193 0.808045 6 7 0 1.562385 -1.045277 0.237841 7 7 0 -1.971442 2.726870 -0.301229 8 7 0 -3.793178 3.458428 0.801933 9 7 0 8.655580 0.780405 -1.744301 10 6 0 -1.502348 -0.185901 -0.116567 11 6 0 -0.864621 -1.548209 0.272390 12 6 0 -1.373802 0.812791 1.053177 13 6 0 -2.968284 -0.396083 -0.486351 14 6 0 -0.773469 -2.475650 -0.936040 15 6 0 0.490711 -1.367164 0.889010 16 6 0 -3.929218 -0.766701 0.446879 17 6 0 -3.407848 -0.222476 -1.795840 18 6 0 2.654876 -0.936541 1.066531 19 6 0 -5.260994 -0.960863 0.140622 20 6 0 -4.735425 -0.407292 -2.156522 21 6 0 -3.275418 2.425739 1.441468 22 6 0 2.395061 -1.185971 2.386776 23 6 0 -5.638977 -0.773570 -1.176848 24 6 0 3.951079 -0.572953 0.484812 25 6 0 -2.963681 3.596883 -0.256570 26 6 0 5.120254 -0.544677 1.252210 27 6 0 4.025842 -0.245102 -0.872696 28 6 0 6.330430 -0.196263 0.684972 29 6 0 5.231510 0.104010 -1.451129 30 6 0 6.392601 0.130807 -0.673650 31 6 0 7.641069 0.489378 -1.264462 32 1 0 -1.520555 -1.988215 1.024420 33 1 0 -0.330054 1.111109 1.134378 34 1 0 -1.696956 0.379134 1.994463 35 1 0 -0.096415 -2.052504 -1.673594 36 1 0 -1.753602 -2.609440 -1.390735 37 1 0 -0.395702 -3.450305 -0.632513 38 1 0 -1.018351 1.250863 -1.305919 39 1 0 -2.679192 0.058506 -2.541331 40 1 0 -5.972366 -1.243653 0.900840 41 1 0 -5.069646 -0.271746 -3.174082 42 1 0 -3.644173 1.973901 2.347053 43 1 0 3.069484 -1.163962 3.225226 44 1 0 -3.084422 4.355390 -1.011569 45 1 0 5.089825 -0.802497 2.301317 46 1 0 3.122187 -0.267640 -1.463137 47 1 0 7.229050 -0.178188 1.284235 48 1 0 5.281151 0.356856 -2.500329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523463 4.239945 6.279073 0.000000 5 N 4.942809 3.365667 6.042352 2.975224 0.000000 6 N 2.557727 5.333831 8.665044 3.074935 4.850000 7 N 5.855492 4.485498 6.288276 2.842408 1.350076 8 N 7.009348 4.504785 5.882514 4.799318 2.183792 9 N 9.330047 12.813871 15.679095 9.464189 11.197513 10 C 3.789009 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122476 6.343441 2.384345 3.809184 12 C 3.545644 2.882189 6.362572 2.397776 1.444774 13 C 4.969486 2.361838 4.123801 2.411107 2.823412 14 C 3.953879 4.150691 6.362443 2.802370 4.992895 15 C 1.743993 4.155949 7.803421 2.978856 4.287863 16 C 5.207841 1.352592 3.580129 3.719357 3.281409 17 C 6.196307 3.606545 3.604776 2.741573 3.628409 18 C 2.534032 6.246719 9.919047 4.310991 5.655788 19 C 6.517454 2.334446 2.339708 4.849885 4.315250 20 C 7.349437 4.101414 2.349807 4.126779 4.587613 21 C 5.786420 3.392398 5.781437 4.212255 1.339309 22 C 1.710950 5.991567 10.102471 5.032061 5.786949 23 C 7.459578 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619397 11.063315 5.107038 6.651864 25 C 6.974155 4.992115 6.161873 4.057719 2.083613 26 C 4.695260 8.698736 12.363664 6.455005 7.739535 27 C 4.961883 8.047991 10.992290 4.852521 6.805846 28 C 6.066075 9.969956 13.456658 7.379931 8.786950 29 C 6.276552 9.405644 12.202990 6.021992 7.973778 30 C 6.749781 10.292098 13.387881 7.197642 8.895628 31 C 8.172932 11.679907 14.639787 8.425333 10.148629 32 H 2.789929 2.396224 6.055696 3.295273 4.034598 33 H 3.242029 3.870874 7.397705 2.523176 2.072585 34 H 3.183080 2.295501 6.430663 3.338914 2.055196 35 H 4.383789 4.981960 6.918660 2.504770 5.178041 36 H 4.821772 3.974729 5.431142 3.084284 5.112391 37 H 3.909449 4.677911 7.044330 3.827534 5.900462 38 H 5.133285 4.527335 6.308477 0.971594 2.521832 39 H 6.389697 4.478577 4.486996 2.327945 3.896564 40 H 6.934936 2.574046 2.602669 5.817251 4.982010 41 H 8.297133 5.180765 2.588447 4.749430 5.413321 42 H 5.647105 2.981003 5.845751 4.862684 2.124070 43 H 2.443400 6.794586 11.059113 6.061459 6.582271 44 H 7.928038 5.985933 6.572190 4.656734 3.121146 45 H 4.425355 8.665444 12.604220 6.935193 7.928499 46 H 4.888333 7.435133 10.071083 3.955077 6.193077 47 H 6.764523 10.821443 14.447254 8.406757 9.666790 48 H 7.096622 9.885381 12.317145 6.198102 8.323044 6 7 8 9 10 6 N 0.000000 7 N 5.196885 0.000000 8 N 7.020229 2.251859 0.000000 9 N 7.587846 10.899759 12.985633 0.000000 10 C 3.202612 2.956075 4.401441 10.332800 0.000000 11 C 2.478809 4.453132 5.824369 10.006183 1.553662 12 C 3.569087 2.419770 3.593870 10.412273 1.543442 13 C 4.633883 3.283413 4.146973 11.750777 1.526396 14 C 2.979964 5.376275 6.881314 10.008104 2.538849 15 C 1.294650 4.923411 6.453343 8.843724 2.525640 16 C 5.502637 4.074014 4.242203 12.867476 2.558221 17 C 5.432871 3.604964 4.521721 12.105153 2.540123 18 C 1.375531 6.057570 7.807891 6.845226 4.386991 19 C 6.824594 4.961427 4.703398 14.151183 3.846314 20 C 6.767748 4.572164 4.958234 13.449890 3.829258 21 C 6.074621 2.197277 1.320427 12.458128 3.520215 22 C 2.308910 6.449964 7.897878 7.754129 4.738846 23 C 7.344031 5.144959 5.023182 14.389968 4.310597 24 C 2.447436 6.825170 8.736482 5.378926 5.500121 25 C 6.502259 1.320401 1.351911 12.047950 4.057653 26 C 3.733359 7.962935 9.781455 4.820108 6.772085 27 C 2.818189 6.717634 8.812355 4.821393 5.579975 28 C 4.863641 8.856544 10.763730 3.501652 7.873690 29 C 4.199519 7.751398 9.888043 3.502529 6.870950 30 C 5.054203 8.765583 10.816677 2.586377 7.920913 31 C 6.446896 9.916377 11.992799 1.159385 9.239899 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005845 2.714001 4.196863 9.441279 2.149738 34 H 3.967111 3.295058 3.911308 11.014280 2.193988 35 H 2.723915 5.314275 7.082702 9.199336 2.808057 36 H 4.011813 5.450751 6.766587 10.952950 2.749577 37 H 3.221146 6.383587 7.831416 10.052893 3.485283 38 H 3.783603 2.023951 4.125051 9.695279 1.926941 39 H 5.189712 3.555156 4.896719 11.385668 2.706321 40 H 7.566466 5.763455 5.183456 15.002346 4.704786 41 H 7.498227 5.181105 5.599309 13.839549 4.699082 42 H 6.377496 3.221550 2.147886 13.017201 3.914279 43 H 3.348119 7.279106 8.621773 7.725363 5.746811 44 H 7.233328 2.096517 2.143750 12.294106 4.891554 45 H 4.093862 8.312109 9.965509 5.620250 7.048624 46 H 2.435369 6.021808 8.175353 5.638784 4.817287 47 H 5.827338 9.777633 11.616673 3.482228 8.843055 48 H 4.826259 7.940599 10.142393 3.483926 7.210602 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056801 0.000000 15 C 1.499975 2.873250 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846001 4.482389 17 C 3.535979 3.650482 1.392163 3.571555 4.870061 18 C 3.659461 4.392105 5.858623 4.258250 2.213720 19 C 4.437390 4.369081 2.443070 4.857125 5.814403 20 C 4.710035 4.805339 2.431539 4.633009 6.124469 21 C 4.792802 2.523592 3.431254 5.994657 5.373552 22 C 3.902226 4.469660 6.135491 4.769063 2.429543 23 C 5.049240 5.067669 2.784220 5.160255 6.495629 24 C 4.918050 5.531517 6.989422 5.287763 3.573275 25 C 5.581919 3.463282 3.999575 6.491099 6.155238 26 C 6.147019 6.637401 8.274607 6.576706 4.716043 27 C 5.189021 5.829604 7.006415 5.292707 4.106066 28 C 7.332581 7.778750 9.374327 7.634702 5.959443 29 C 6.546996 7.099582 8.271488 6.555894 5.487784 30 C 7.508752 7.985239 9.377572 7.629877 6.286344 31 C 8.880340 9.313642 10.674636 8.927693 7.694920 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165104 2.622155 34 H 2.715321 1.085590 2.893385 4.194099 3.009563 35 H 2.152047 4.156550 3.521492 1.086941 2.716864 36 H 2.163905 4.222396 2.681849 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680740 3.752823 3.734843 39 H 3.713654 3.897881 2.124422 3.553967 4.883448 40 H 5.155266 5.039738 3.415726 5.649821 6.464269 41 H 5.584779 5.718846 3.413953 5.321951 6.973251 42 H 4.943217 2.859524 3.755240 6.230421 5.512338 43 H 4.933971 5.326175 7.128821 5.814203 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010093 45 H 6.334671 6.778309 8.536357 6.903488 4.844100 46 H 4.532830 5.264321 6.169639 4.508800 3.696784 47 H 8.270931 8.662822 10.352201 8.616744 6.853836 48 H 7.006266 7.558021 8.525034 6.865022 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615369 6.742379 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407101 4.184584 6.827437 4.135672 4.806581 22 C 6.628385 7.217780 1.368491 7.981920 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882770 7.712199 1.466539 9.226659 9.080718 25 C 4.524154 4.141755 7.339667 5.119420 4.773082 26 C 9.087948 9.062171 2.503222 10.448882 10.429417 27 C 8.080614 7.490825 2.473507 9.369336 8.856315 28 C 10.278252 10.049337 3.768726 11.629361 11.426801 29 C 9.395718 8.652395 3.749720 10.665846 10.004939 30 C 10.421183 9.870812 4.258879 11.732905 11.239280 31 C 11.763416 11.084569 5.685850 13.059122 12.440956 32 H 2.761758 3.825385 4.306044 3.978370 4.790939 33 H 4.117379 4.453925 3.620397 5.440109 5.704635 34 H 2.948042 4.201843 4.640096 4.234936 5.203983 35 H 4.565093 3.785437 4.040205 5.581750 4.945741 36 H 3.392023 2.932276 5.317088 4.167093 3.785123 37 H 4.566460 4.565659 4.302532 5.519613 5.515046 38 H 3.951710 2.849640 4.889361 4.998423 4.158082 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347060 4.695048 7.056091 4.011893 5.209904 43 H 7.540481 8.249445 2.209884 8.885544 9.510645 44 H 5.392269 4.655807 8.078525 5.858972 5.169126 45 H 9.207788 9.451644 2.733431 10.575118 10.796483 46 H 7.322536 6.538661 2.658011 8.563312 7.889382 47 H 11.205109 11.073953 4.641720 12.566687 12.451504 48 H 9.735467 8.736741 4.614400 10.947504 10.051563 21 22 23 24 25 21 C 0.000000 22 C 6.789138 0.000000 23 C 4.762097 8.798594 0.000000 24 C 7.882234 2.532677 9.735016 0.000000 25 C 2.086167 7.653698 5.206244 8.108705 0.000000 26 C 8.907665 3.020790 11.032396 1.398810 9.207548 27 C 8.111544 3.764152 9.684034 1.398536 7.999619 28 C 9.985966 4.400317 12.127092 2.417286 10.082409 29 C 9.280376 4.943583 10.909302 2.417778 8.988231 30 C 10.159283 5.203887 12.076008 2.792551 9.986373 31 C 11.412328 6.607491 13.340252 4.219541 11.096538 32 H 4.768277 4.222755 4.825177 5.677405 5.909050 33 H 3.240020 3.777741 6.089207 4.646084 3.879408 34 H 2.643093 4.398643 5.188976 5.923328 4.126216 35 H 6.313821 4.841997 5.709853 4.819750 6.491898 36 H 5.974139 5.788545 4.302593 6.341004 6.424101 37 H 6.864551 4.693790 5.912118 5.331235 7.509908 38 H 3.744706 5.587982 5.046303 5.588225 3.223236 39 H 4.671399 7.182131 3.363702 7.315516 4.221514 40 H 4.585875 8.498539 2.156133 9.954782 5.815718 41 H 5.639058 9.353117 2.136565 9.739184 5.283299 42 H 1.077135 6.816063 4.893436 8.224492 3.142609 43 H 7.505034 1.076257 9.765652 2.938771 8.437277 44 H 3.126886 8.501774 5.732303 8.719288 1.077002 45 H 9.007671 2.723253 11.278548 2.156183 9.526610 46 H 7.524651 4.024161 8.780428 2.138874 7.309455 47 H 10.823540 5.059513 13.114782 3.397059 10.978024 48 H 9.645358 5.881635 11.057968 3.397750 9.138353 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115555 8.060043 7.489735 8.366106 33 H 5.697487 4.984123 6.802443 6.215311 7.030223 34 H 6.919444 6.431227 8.153819 7.742831 8.521820 35 H 6.168266 4.571777 7.093152 5.752116 6.919109 36 H 7.648418 6.265814 8.688127 7.493881 8.624603 37 H 6.513111 5.466357 7.587187 6.705878 7.675096 38 H 6.888429 5.279155 7.749994 6.355873 7.521735 39 H 8.694028 6.916212 9.573256 7.985601 9.262337 40 H 11.120173 10.203269 12.349187 11.527133 12.540358 41 H 11.113082 9.382163 12.035769 10.451008 11.738710 42 H 9.184612 8.609291 10.342381 9.833638 10.642296 43 H 2.912381 4.307191 4.245363 5.305696 5.284011 44 H 9.821000 8.469927 10.594113 9.349982 10.381486 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347441 3.321926 0.000000 34 H 9.890978 2.564458 1.773120 0.000000 35 H 8.154582 3.051489 4.236477 4.682866 0.000000 36 H 9.893354 2.504637 4.716479 4.516011 1.771004 37 H 8.972744 2.479603 4.892107 4.822745 1.768409 38 H 8.692935 4.021730 2.539357 3.480365 3.449259 39 H 10.407873 4.271543 4.487456 4.651991 3.446747 40 H 13.893075 4.515337 6.118426 4.701977 6.465969 41 H 12.875877 5.759316 6.552774 6.205847 5.491410 42 H 11.941672 4.685880 3.632957 2.541507 6.705529 43 H 6.617418 5.156685 4.593958 5.158960 5.900073 44 H 11.403778 6.843409 4.766234 5.174157 7.101236 45 H 4.570839 6.836192 5.865042 6.895709 6.652783 46 H 4.586158 5.541062 4.534975 5.966359 3.686384 47 H 2.666694 8.938641 7.669732 8.971544 8.119375 48 H 2.667234 8.011643 6.727973 8.300460 5.950355 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930615 4.789796 0.000000 39 H 3.049348 4.601050 2.388797 0.000000 40 H 4.991460 6.190289 5.969478 4.938538 0.000000 41 H 4.431849 6.197464 4.713954 2.494737 4.285381 42 H 6.209053 6.989449 4.556526 5.338185 4.226662 43 H 6.830715 5.667189 6.563007 8.233765 9.336176 44 H 7.100965 8.264488 3.740772 4.579039 6.583829 45 H 7.983031 6.760861 7.385002 9.195117 11.159213 46 H 5.409490 4.816101 4.413006 5.909726 9.447321 47 H 9.682690 8.515721 8.761889 10.623758 13.249891 48 H 7.714782 7.085892 6.473762 7.966038 11.864706 41 42 43 44 45 41 H 0.000000 42 H 6.128444 0.000000 43 H 10.391950 7.462611 0.000000 44 H 5.479777 4.155134 9.288931 0.000000 45 H 11.553204 9.164780 2.250787 10.217500 0.000000 46 H 8.368600 8.082430 4.773565 7.752310 4.281213 47 H 13.082173 11.134992 4.694805 11.497467 2.449593 48 H 10.391732 10.284618 6.323476 9.390820 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897528 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1209879572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0811653771 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 986. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1456 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 501. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2602 2150. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000640 -0.000003368 -0.000002096 2 9 0.000000369 -0.000003598 -0.000000998 3 9 0.000000185 -0.000000252 -0.000000799 4 8 -0.000000210 0.000001443 0.000000618 5 7 -0.000000628 -0.000001847 0.000002968 6 7 0.000000370 0.000000206 -0.000001389 7 7 -0.000000991 -0.000000359 0.000004159 8 7 -0.000001217 -0.000002324 0.000005132 9 7 -0.000000464 0.000005325 0.000000764 10 6 -0.000000011 -0.000000345 -0.000000011 11 6 0.000000488 -0.000000654 -0.000001961 12 6 -0.000000293 -0.000001844 0.000001357 13 6 0.000000029 -0.000000352 -0.000000225 14 6 0.000000749 0.000001028 -0.000003255 15 6 0.000000465 -0.000001094 -0.000001774 16 6 0.000000259 -0.000001944 -0.000000729 17 6 -0.000000012 0.000001334 0.000000081 18 6 0.000000340 -0.000000591 -0.000001302 19 6 0.000000349 -0.000001963 -0.000000871 20 6 -0.000000033 0.000001393 -0.000000185 21 6 -0.000000639 -0.000003196 0.000003657 22 6 0.000000525 -0.000002508 -0.000001668 23 6 0.000000150 -0.000000276 -0.000000587 24 6 0.000000164 0.000000652 -0.000000879 25 6 -0.000001263 -0.000000616 0.000005285 26 6 0.000000182 -0.000000038 -0.000000913 27 6 -0.000000029 0.000002566 -0.000000390 28 6 0.000000071 0.000001130 -0.000000351 29 6 -0.000000296 0.000003786 -0.000000083 30 6 -0.000000226 0.000003057 0.000000025 31 6 0.000000044 0.000004413 0.000000240 32 1 0.000000699 -0.000001936 -0.000002534 33 1 -0.000000358 -0.000001698 0.000001702 34 1 -0.000000033 -0.000003343 0.000000743 35 1 0.000000566 0.000002288 -0.000002705 36 1 0.000000772 0.000001337 -0.000003380 37 1 0.000001096 0.000000737 -0.000004625 38 1 -0.000000517 0.000001455 0.000001921 39 1 -0.000000199 0.000002616 0.000000362 40 1 0.000000431 -0.000003263 -0.000001253 41 1 -0.000000127 0.000002691 0.000000035 42 1 -0.000000585 -0.000004491 0.000003102 43 1 0.000000537 -0.000003444 -0.000001657 44 1 -0.000001565 0.000000370 0.000006353 45 1 0.000000378 -0.000001505 -0.000001271 46 1 -0.000000015 0.000003106 -0.000000402 47 1 0.000000131 0.000000635 -0.000000525 48 1 -0.000000279 0.000005285 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006353 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000042 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= -6.59D-11 DEPred=-1.31D-11 R= 5.03D+00 Trust test= 5.03D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 Eigenvalues --- 0.00134 0.00246 0.00307 0.00384 0.00645 Eigenvalues --- 0.00782 0.00994 0.01378 0.01534 0.01600 Eigenvalues --- 0.01846 0.01899 0.01950 0.02119 0.02124 Eigenvalues --- 0.02180 0.02185 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02246 0.02256 0.02288 0.02311 Eigenvalues --- 0.02317 0.02320 0.02332 0.02343 0.02478 Eigenvalues --- 0.02534 0.02566 0.03234 0.03295 0.04041 Eigenvalues --- 0.04694 0.04935 0.05202 0.05614 0.05674 Eigenvalues --- 0.05750 0.05778 0.06010 0.06487 0.06608 Eigenvalues --- 0.07734 0.08355 0.08710 0.09344 0.12357 Eigenvalues --- 0.14801 0.15312 0.15586 0.15965 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16013 0.16030 Eigenvalues --- 0.16035 0.16062 0.16142 0.16700 0.17467 Eigenvalues --- 0.18589 0.19763 0.21267 0.21941 0.22258 Eigenvalues --- 0.22804 0.22978 0.23267 0.24007 0.24193 Eigenvalues --- 0.24411 0.24731 0.24916 0.25067 0.25101 Eigenvalues --- 0.25262 0.25921 0.26071 0.27224 0.28023 Eigenvalues --- 0.29014 0.29577 0.29789 0.31651 0.32495 Eigenvalues --- 0.33126 0.33320 0.34165 0.34909 0.34966 Eigenvalues --- 0.35055 0.35088 0.35410 0.35471 0.35933 Eigenvalues --- 0.35949 0.35985 0.36005 0.36058 0.36141 Eigenvalues --- 0.36153 0.36303 0.36525 0.36577 0.36674 Eigenvalues --- 0.37720 0.41820 0.42842 0.43040 0.43529 Eigenvalues --- 0.43812 0.45217 0.46078 0.46542 0.46953 Eigenvalues --- 0.47253 0.47469 0.48079 0.48184 0.48506 Eigenvalues --- 0.49130 0.49640 0.49982 0.52352 0.52946 Eigenvalues --- 0.53648 0.54075 0.56466 0.57065 0.62499 Eigenvalues --- 0.65319 0.66011 1.29478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.40781672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48795 0.51205 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 -0.00000 0.00000 -0.00000 2.53093 R10 2.44653 0.00000 -0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 -0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 -0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 -0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 0.00000 -0.00000 2.19092 R16 2.93600 0.00000 -0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 -0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 0.00000 -0.00000 2.63081 R26 2.05402 0.00000 -0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 -0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00120 D99 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D102 0.00939 0.00000 0.00000 0.00000 0.00000 0.00939 D103 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13205 0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 0.00000 -0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 -0.00000 -0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 -0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.051876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573171 2.602393 2 9 0 -3.555966 -0.942258 1.735046 3 9 0 -6.925341 -0.954855 -1.503801 4 8 0 -0.782271 0.312675 -1.216037 5 7 0 -2.180275 1.986194 0.808038 6 7 0 1.562383 -1.045278 0.237844 7 7 0 -1.971434 2.726866 -0.301240 8 7 0 -3.793168 3.458433 0.801923 9 7 0 8.655572 0.780425 -1.744298 10 6 0 -1.502347 -0.185905 -0.116569 11 6 0 -0.864623 -1.548212 0.272393 12 6 0 -1.373797 0.812791 1.053172 13 6 0 -2.968284 -0.396085 -0.486351 14 6 0 -0.773472 -2.475658 -0.936035 15 6 0 0.490710 -1.367168 0.889013 16 6 0 -3.929218 -0.766697 0.446882 17 6 0 -3.407849 -0.222483 -1.795840 18 6 0 2.654874 -0.936545 1.066532 19 6 0 -5.260995 -0.960856 0.140627 20 6 0 -4.735426 -0.407297 -2.156521 21 6 0 -3.275409 2.425745 1.441461 22 6 0 2.395061 -1.185979 2.386777 23 6 0 -5.638978 -0.773569 -1.176844 24 6 0 3.951076 -0.572953 0.484814 25 6 0 -2.963672 3.596882 -0.256582 26 6 0 5.120255 -0.544698 1.252206 27 6 0 4.025834 -0.245078 -0.872689 28 6 0 6.330430 -0.196279 0.684969 29 6 0 5.231501 0.104040 -1.451121 30 6 0 6.392596 0.130817 -0.673647 31 6 0 7.641062 0.489393 -1.264459 32 1 0 -1.520558 -1.988215 1.024423 33 1 0 -0.330048 1.111107 1.134371 34 1 0 -1.696951 0.379138 1.994460 35 1 0 -0.096417 -2.052515 -1.673589 36 1 0 -1.753605 -2.609447 -1.390730 37 1 0 -0.395707 -3.450312 -0.632505 38 1 0 -1.018349 1.250855 -1.305926 39 1 0 -2.679192 0.058494 -2.541333 40 1 0 -5.972367 -1.243641 0.900846 41 1 0 -5.069647 -0.271755 -3.174080 42 1 0 -3.644164 1.973911 2.347047 43 1 0 3.069484 -1.163971 3.225228 44 1 0 -3.084412 4.355386 -1.011583 45 1 0 5.089830 -0.802538 2.301309 46 1 0 3.122175 -0.267601 -1.463125 47 1 0 7.229053 -0.178219 1.284227 48 1 0 5.281138 0.356905 -2.500317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430258 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523468 4.239944 6.279073 0.000000 5 N 4.942816 3.365665 6.042353 2.975224 0.000000 6 N 2.557727 5.333829 8.665043 3.074932 4.849994 7 N 5.855499 4.485496 6.288276 2.842408 1.350076 8 N 7.009354 4.504783 5.882516 4.799318 2.183792 9 N 9.330047 12.813864 15.679091 9.464181 11.197494 10 C 3.789013 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122477 6.343441 2.384346 3.809184 12 C 3.545650 2.882188 6.362573 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411107 2.823412 14 C 3.953876 4.150694 6.362444 2.802370 4.992895 15 C 1.743993 4.155949 7.803421 2.978856 4.287862 16 C 5.207842 1.352592 3.580129 3.719357 3.281409 17 C 6.196308 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246717 9.919046 4.310990 5.655784 19 C 6.517455 2.334446 2.339708 4.849885 4.315249 20 C 7.349438 4.101414 2.349807 4.126779 4.587614 21 C 5.786426 3.392396 5.781438 4.212255 1.339309 22 C 1.710950 5.991567 10.102471 5.032064 5.786951 23 C 7.459578 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619393 11.063313 5.107035 6.651855 25 C 6.974162 4.992113 6.161874 4.057719 2.083613 26 C 4.695260 8.698736 12.363665 6.455008 7.739537 27 C 4.961883 8.047983 10.992285 4.852510 6.805821 28 C 6.066075 9.969954 13.456658 7.379931 8.786947 29 C 6.276552 9.405635 12.202985 6.021980 7.973752 30 C 6.749781 10.292093 13.387878 7.197636 8.895613 31 C 8.172932 11.679901 14.639783 8.425326 10.148612 32 H 2.789928 2.396225 6.055695 3.295273 4.034598 33 H 3.242037 3.870874 7.397705 2.523175 2.072585 34 H 3.183085 2.295500 6.430664 3.338914 2.055196 35 H 4.383787 4.981962 6.918663 2.504770 5.178041 36 H 4.821770 3.974733 5.431144 3.084283 5.112391 37 H 3.909444 4.677913 7.044330 3.827533 5.900462 38 H 5.133291 4.527334 6.308476 0.971594 2.521832 39 H 6.389699 4.478577 4.486996 2.327945 3.896566 40 H 6.934937 2.574046 2.602669 5.817251 4.982009 41 H 8.297134 5.180765 2.588447 4.749430 5.413323 42 H 5.647110 2.981001 5.845753 4.862684 2.124070 43 H 2.443400 6.794585 11.059113 6.061462 6.582273 44 H 7.928045 5.985931 6.572190 4.656734 3.121146 45 H 4.425355 8.665447 12.604222 6.935199 7.928513 46 H 4.888331 7.435121 10.071076 3.955057 6.193041 47 H 6.764523 10.821444 14.447254 8.406760 9.666794 48 H 7.096621 9.885369 12.317138 6.198085 8.323009 6 7 8 9 10 6 N 0.000000 7 N 5.196879 0.000000 8 N 7.020223 2.251859 0.000000 9 N 7.587845 10.899739 12.985610 0.000000 10 C 3.202609 2.956075 4.401441 10.332793 0.000000 11 C 2.478809 4.453132 5.824369 10.006183 1.553662 12 C 3.569081 2.419770 3.593870 10.412259 1.543442 13 C 4.633881 3.283413 4.146974 11.750771 1.526396 14 C 2.979966 5.376275 6.881315 10.008108 2.538849 15 C 1.294650 4.923411 6.453342 8.843724 2.525640 16 C 5.502635 4.074013 4.242203 12.867470 2.558221 17 C 5.432869 3.604965 4.521723 12.105147 2.540123 18 C 1.375531 6.057567 7.807886 6.845226 4.386990 19 C 6.824593 4.961426 4.703398 14.151177 3.846314 20 C 6.767747 4.572166 4.958237 13.449886 3.829258 21 C 6.074614 2.197277 1.320427 12.458108 3.520215 22 C 2.308910 6.449967 7.897879 7.754130 4.738848 23 C 7.344030 5.144959 5.023184 14.389964 4.310597 24 C 2.447435 6.825161 8.736472 5.378926 5.500118 25 C 6.502253 1.320401 1.351911 12.047928 4.057653 26 C 3.733358 7.962938 9.781458 4.820109 6.772085 27 C 2.818189 6.717606 8.812327 4.821393 5.579965 28 C 4.863640 8.856542 10.763728 3.501652 7.873689 29 C 4.199519 7.751369 9.888013 3.502529 6.870940 30 C 5.054203 8.765567 10.816659 2.586377 7.920907 31 C 6.446896 9.916359 11.992779 1.159385 9.239893 32 H 3.318488 4.918604 5.905949 10.903431 2.133194 33 H 3.005837 2.714002 4.196863 9.441263 2.149738 34 H 3.967105 3.295058 3.911308 11.014267 2.193988 35 H 2.723916 5.314275 7.082702 9.199340 2.808058 36 H 4.011814 5.450750 6.766588 10.952954 2.749577 37 H 3.221151 6.383587 7.831416 10.052903 3.485283 38 H 3.783600 2.023951 4.125051 9.695267 1.926941 39 H 5.189710 3.555158 4.896722 11.385663 2.706321 40 H 7.566465 5.763454 5.183454 15.002341 4.704786 41 H 7.498226 5.181107 5.599313 13.839545 4.699082 42 H 6.377490 3.221550 2.147886 13.017181 3.914279 43 H 3.348119 7.279110 8.621775 7.725363 5.746813 44 H 7.233323 2.096517 2.143750 12.294082 4.891554 45 H 4.093860 8.312124 9.965525 5.620250 7.048629 46 H 2.435370 6.021767 8.175313 5.638785 4.817271 47 H 5.827337 9.777638 11.616678 3.482228 8.843057 48 H 4.826259 7.940558 10.142351 3.483926 7.210587 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846003 4.482389 17 C 3.535978 3.650483 1.392163 3.571555 4.870061 18 C 3.659461 4.392101 5.858622 4.258251 2.213720 19 C 4.437391 4.369081 2.443070 4.857127 5.814402 20 C 4.710034 4.805340 2.431539 4.633010 6.124469 21 C 4.792802 2.523592 3.431254 5.994658 5.373551 22 C 3.902226 4.469662 6.135492 4.769062 2.429543 23 C 5.049240 5.067670 2.784220 5.160256 6.495629 24 C 4.918049 5.531510 6.989420 5.287765 3.573274 25 C 5.581919 3.463282 3.999576 6.491100 6.155237 26 C 6.147019 6.637402 8.274607 6.576703 4.716042 27 C 5.189021 5.829584 7.006407 5.292715 4.106066 28 C 7.332580 7.778748 9.374327 7.634701 5.959442 29 C 6.546996 7.099562 8.271480 6.555902 5.487784 30 C 7.508751 7.985227 9.377567 7.629881 6.286344 31 C 8.880339 9.313629 10.674631 8.927697 7.694920 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165103 2.622154 34 H 2.715320 1.085590 2.893385 4.194099 3.009561 35 H 2.152047 4.156550 3.521493 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752823 3.734844 39 H 3.713652 3.897882 2.124422 3.553966 4.883447 40 H 5.155266 5.039738 3.415726 5.649823 6.464268 41 H 5.584778 5.718847 3.413953 5.321950 6.973251 42 H 4.943217 2.859524 3.755241 6.230422 5.512337 43 H 4.933971 5.326177 7.128822 5.814201 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334670 6.778319 8.536361 6.903480 4.844099 46 H 4.532830 5.264292 6.169626 4.508814 3.696783 47 H 8.270930 8.662825 10.352203 8.616740 6.853836 48 H 7.006266 7.557994 8.525023 6.865034 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742378 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407101 4.184586 6.827432 4.135672 4.806583 22 C 6.628385 7.217781 1.368491 7.981920 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882767 7.712197 1.466539 9.226656 9.080716 25 C 4.524153 4.141757 7.339663 5.119419 4.773084 26 C 9.087948 9.062172 2.503222 10.448882 10.429417 27 C 8.080607 7.490818 2.473507 9.369329 8.856309 28 C 10.278251 10.049337 3.768726 11.629360 11.426800 29 C 9.395710 8.652387 3.749720 10.665839 10.004933 30 C 10.421178 9.870808 4.258878 11.732901 11.239277 31 C 11.763411 11.084564 5.685850 13.059118 12.440952 32 H 2.761758 3.825384 4.306044 3.978370 4.790937 33 H 4.117379 4.453925 3.620392 5.440109 5.704636 34 H 2.948042 4.201844 4.640092 4.234937 5.203984 35 H 4.565095 3.785438 4.040205 5.581753 4.945742 36 H 3.392026 2.932275 5.317088 4.167096 3.785123 37 H 4.566462 4.565658 4.302534 5.519615 5.515045 38 H 3.951710 2.849640 4.889360 4.998422 4.158082 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347060 4.695050 7.056086 4.011893 5.209906 43 H 7.540482 8.249446 2.209884 8.885544 9.510646 44 H 5.392268 4.655809 8.078521 5.858971 5.169128 45 H 9.207791 9.451647 2.733430 10.575121 10.796486 46 H 7.322525 6.538650 2.658011 8.563303 7.889373 47 H 11.205109 11.073954 4.641720 12.566688 12.451506 48 H 9.735457 8.736731 4.614400 10.947495 10.051555 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762099 8.798594 0.000000 24 C 7.882225 2.532677 9.735014 0.000000 25 C 2.086167 7.653700 5.206245 8.108696 0.000000 26 C 8.907667 3.020791 11.032396 1.398810 9.207551 27 C 8.111519 3.764151 9.684028 1.398536 7.999590 28 C 9.985962 4.400317 12.127091 2.417286 10.082407 29 C 9.280348 4.943582 10.909296 2.417778 8.988200 30 C 10.159267 5.203887 12.076004 2.792551 9.986356 31 C 11.412310 6.607491 13.340248 4.219541 11.096517 32 H 4.768277 4.222755 4.825176 5.677405 5.909050 33 H 3.240020 3.777743 6.089208 4.646075 3.879408 34 H 2.643093 4.398643 5.188976 5.923320 4.126215 35 H 6.313821 4.841996 5.709855 4.819752 6.491899 36 H 5.974140 5.788544 4.302595 6.341006 6.424101 37 H 6.864551 4.693788 5.912119 5.331240 7.509908 38 H 3.744706 5.587985 5.046303 5.588221 3.223236 39 H 4.671402 7.182132 3.363702 7.315514 4.221517 40 H 4.585874 8.498539 2.156133 9.954780 5.815716 41 H 5.639061 9.353117 2.136565 9.739183 5.283302 42 H 1.077135 6.816063 4.893438 8.224482 3.142609 43 H 7.505036 1.076257 9.765652 2.938771 8.437280 44 H 3.126886 8.501777 5.732303 8.719279 1.077002 45 H 9.007685 2.723255 11.278551 2.156183 9.526626 46 H 7.524614 4.024159 8.780420 2.138874 7.309413 47 H 10.823543 5.059514 13.114783 3.397059 10.978030 48 H 9.645321 5.881634 11.057960 3.397750 9.138309 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060042 7.489736 8.366106 33 H 5.697489 4.984098 6.802440 6.215286 7.030209 34 H 6.919444 6.431210 8.153816 7.742813 8.521809 35 H 6.168262 4.571785 7.093150 5.752124 6.919111 36 H 7.648415 6.265821 8.688126 7.493888 8.624606 37 H 6.513107 5.466373 7.587186 6.705894 7.675104 38 H 6.888433 5.279137 7.749994 6.355854 7.521725 39 H 8.694030 6.916206 9.573256 7.985593 9.262333 40 H 11.120173 10.203263 12.349186 11.527127 12.540354 41 H 11.113083 9.382158 12.035769 10.451003 11.738707 42 H 9.184613 8.609267 10.342377 9.833612 10.642280 43 H 2.912383 4.307190 4.245363 5.305695 5.284011 44 H 9.821004 8.469898 10.594112 9.349949 10.381467 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347426 3.321927 0.000000 34 H 9.890966 2.564458 1.773120 0.000000 35 H 8.154585 3.051489 4.236476 4.682866 0.000000 36 H 9.893357 2.504637 4.716478 4.516012 1.771004 37 H 8.972753 2.479603 4.892106 4.822745 1.768409 38 H 8.692924 4.021730 2.539357 3.480365 3.449259 39 H 10.407868 4.271541 4.487457 4.651992 3.446747 40 H 13.893071 4.515337 6.118426 4.701977 6.465972 41 H 12.875874 5.759314 6.552775 6.205848 5.491411 42 H 11.941654 4.685881 3.632957 2.541507 6.705530 43 H 6.617418 5.156685 4.593961 5.158961 5.900072 44 H 11.403756 6.843409 4.766234 5.174157 7.101237 45 H 4.570839 6.836190 5.865054 6.895717 6.652775 46 H 4.586158 5.541063 4.534939 5.966334 3.686400 47 H 2.666694 8.938640 7.669735 8.971546 8.119371 48 H 2.667234 8.011644 6.727941 8.300436 5.950368 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930613 4.789796 0.000000 39 H 3.049345 4.601048 2.388798 0.000000 40 H 4.991463 6.190291 5.969477 4.938538 0.000000 41 H 4.431848 6.197463 4.713954 2.494737 4.285381 42 H 6.209055 6.989449 4.556526 5.338188 4.226661 43 H 6.830714 5.667186 6.563011 8.233767 9.336175 44 H 7.100965 8.264488 3.740772 4.579042 6.583827 45 H 7.983024 6.760850 7.385013 9.195121 11.159215 46 H 5.409502 4.816126 4.412976 5.909715 9.447313 47 H 9.682686 8.515716 8.761894 10.623760 13.249891 48 H 7.714793 7.085914 6.473735 7.966027 11.864697 41 42 43 44 45 41 H 0.000000 42 H 6.128447 0.000000 43 H 10.391951 7.462612 0.000000 44 H 5.479780 4.155134 9.288935 0.000000 45 H 11.553207 9.164792 2.250791 10.217518 0.000000 46 H 8.368593 8.082396 4.773563 7.752266 4.281213 47 H 13.082175 11.134995 4.694806 11.497473 2.449593 48 H 10.391724 10.284584 6.323475 9.390773 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212595841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814370034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1610 986. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1610 986. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003362 -0.000002069 2 9 0.000000391 -0.000003619 -0.000000934 3 9 0.000000236 -0.000000248 -0.000000781 4 8 -0.000000218 0.000001407 0.000000619 5 7 -0.000000635 -0.000001877 0.000003059 6 7 0.000000322 0.000000170 -0.000001387 7 7 -0.000000970 -0.000000196 0.000003928 8 7 -0.000001120 -0.000002460 0.000005152 9 7 -0.000000390 0.000005335 0.000000732 10 6 0.000000062 -0.000000347 -0.000000054 11 6 0.000000510 -0.000000685 -0.000001956 12 6 -0.000000220 -0.000001974 0.000001341 13 6 0.000000107 -0.000000307 -0.000000238 14 6 0.000000746 0.000001035 -0.000003247 15 6 0.000000495 -0.000001055 -0.000001805 16 6 0.000000217 -0.000001956 -0.000000688 17 6 -0.000000107 0.000001344 -0.000000031 18 6 0.000000330 -0.000000569 -0.000001326 19 6 0.000000280 -0.000001975 -0.000000910 20 6 -0.000000013 0.000001392 -0.000000130 21 6 -0.000000884 -0.000003029 0.000003715 22 6 0.000000501 -0.000002517 -0.000001640 23 6 0.000000149 -0.000000268 -0.000000645 24 6 0.000000209 0.000000661 -0.000000881 25 6 -0.000001252 -0.000000642 0.000005344 26 6 0.000000211 -0.000000008 -0.000000921 27 6 0.000000009 0.000002563 -0.000000423 28 6 0.000000069 0.000001187 -0.000000499 29 6 -0.000000144 0.000003766 -0.000000002 30 6 -0.000000122 0.000003083 -0.000000042 31 6 -0.000000298 0.000004323 0.000000399 32 1 0.000000686 -0.000001939 -0.000002534 33 1 -0.000000340 -0.000001680 0.000001698 34 1 -0.000000059 -0.000003349 0.000000778 35 1 0.000000566 0.000002291 -0.000002705 36 1 0.000000762 0.000001334 -0.000003385 37 1 0.000001093 0.000000743 -0.000004627 38 1 -0.000000535 0.000001474 0.000001945 39 1 -0.000000192 0.000002624 0.000000380 40 1 0.000000440 -0.000003269 -0.000001246 41 1 -0.000000118 0.000002694 0.000000060 42 1 -0.000000555 -0.000004496 0.000003079 43 1 0.000000546 -0.000003447 -0.000001643 44 1 -0.000001554 0.000000348 0.000006369 45 1 0.000000367 -0.000001471 -0.000001258 46 1 -0.000000022 0.000003071 -0.000000409 47 1 0.000000099 0.000000663 -0.000000519 48 1 -0.000000290 0.000005236 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006369 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000018 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 19 104 DE= 2.50D-11 DEPred=-1.05D-11 R=-2.38D+00 Trust test=-2.38D+00 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00131 0.00219 0.00300 0.00349 0.00647 Eigenvalues --- 0.00792 0.00998 0.01361 0.01517 0.01605 Eigenvalues --- 0.01848 0.01901 0.01948 0.02119 0.02124 Eigenvalues --- 0.02180 0.02187 0.02211 0.02231 0.02238 Eigenvalues --- 0.02242 0.02247 0.02256 0.02287 0.02312 Eigenvalues --- 0.02318 0.02320 0.02332 0.02342 0.02471 Eigenvalues --- 0.02532 0.02564 0.03231 0.03289 0.04047 Eigenvalues --- 0.04664 0.04935 0.05249 0.05499 0.05674 Eigenvalues --- 0.05690 0.05763 0.05989 0.06538 0.06641 Eigenvalues --- 0.07852 0.08270 0.08668 0.09365 0.12348 Eigenvalues --- 0.14720 0.15443 0.15558 0.15863 0.15996 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16024 Eigenvalues --- 0.16034 0.16064 0.16140 0.16629 0.17481 Eigenvalues --- 0.18563 0.19667 0.21134 0.21955 0.22238 Eigenvalues --- 0.22777 0.23137 0.23266 0.23837 0.24151 Eigenvalues --- 0.24407 0.24718 0.24885 0.24983 0.25069 Eigenvalues --- 0.25251 0.25949 0.26092 0.27390 0.27928 Eigenvalues --- 0.29215 0.29635 0.29794 0.31872 0.32431 Eigenvalues --- 0.33162 0.33441 0.34112 0.34924 0.34967 Eigenvalues --- 0.35065 0.35094 0.35415 0.35451 0.35934 Eigenvalues --- 0.35938 0.35979 0.36008 0.36057 0.36134 Eigenvalues --- 0.36163 0.36291 0.36528 0.36592 0.36676 Eigenvalues --- 0.37786 0.41758 0.42855 0.43036 0.43537 Eigenvalues --- 0.43597 0.45227 0.46113 0.46424 0.46818 Eigenvalues --- 0.47258 0.47497 0.48073 0.48189 0.48520 Eigenvalues --- 0.49136 0.49562 0.50043 0.52469 0.52913 Eigenvalues --- 0.53625 0.54119 0.56701 0.57359 0.62485 Eigenvalues --- 0.65256 0.65877 1.29213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-6.13174047D-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: 0.70814 0.29186 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 -0.00000 0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 -0.00000 0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 -0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 -0.00000 0.00000 0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 -0.00000 0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 -0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 -0.00000 0.00000 0.00000 2.05402 R27 2.05738 0.00000 -0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 -0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 -0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 -0.00000 0.00000 2.77136 R34 2.61417 -0.00000 -0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 -0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 -0.00000 0.00000 -0.00000 2.03549 R39 2.03383 0.00000 -0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 -0.00000 0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 -0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 -0.00000 0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 -0.00000 0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 -0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 -0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 -0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 -0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 -0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 -0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 0.00000 -0.00000 0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 -0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 -0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 -0.00000 0.00000 0.00000 1.94762 A17 1.85409 -0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 -0.00000 0.00000 1.92294 A19 1.91428 -0.00000 -0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 -0.00000 -0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 -0.00000 0.00000 0.00000 1.88114 A24 1.88989 0.00000 0.00000 0.00000 0.00000 1.88989 A25 1.95397 -0.00000 -0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 0.00000 -0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 -0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 0.00000 1.91553 A31 1.93011 0.00000 -0.00000 0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 -0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 0.00000 -0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 -0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 -0.00000 0.00000 -0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 0.00000 -0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 -0.00000 -0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 -0.00000 -0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 -0.00000 -0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 -0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 -0.00000 -0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 -0.00000 -0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 -0.00000 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2.10843 A73 2.07280 0.00000 0.00000 0.00000 0.00000 2.07280 A74 2.10196 0.00000 -0.00000 -0.00000 -0.00000 2.10196 A75 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 0.00000 -0.00000 0.00000 0.00000 2.10048 A77 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 -0.00000 0.00000 -0.00000 0.00000 2.09065 A79 2.10093 0.00000 -0.00000 0.00000 0.00000 2.10093 A80 2.09160 -0.00000 0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 0.00000 -0.00000 0.00000 -0.00000 2.09312 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 -0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 -0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 -0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 -0.00000 0.00000 0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 -0.00000 0.00000 3.13680 D5 -2.88293 0.00000 0.00000 0.00000 0.00000 -2.88293 D6 -0.80604 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.465344D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573166 2.602393 2 9 0 -3.555966 -0.942262 1.735045 3 9 0 -6.925340 -0.954857 -1.503804 4 8 0 -0.782271 0.312678 -1.216035 5 7 0 -2.180278 1.986194 0.808040 6 7 0 1.562384 -1.045278 0.237843 7 7 0 -1.971437 2.726868 -0.301236 8 7 0 -3.793172 3.458431 0.801925 9 7 0 8.655575 0.780417 -1.744299 10 6 0 -1.502348 -0.185903 -0.116568 11 6 0 -0.864622 -1.548211 0.272392 12 6 0 -1.373799 0.812791 1.053174 13 6 0 -2.968284 -0.396085 -0.486351 14 6 0 -0.773471 -2.475655 -0.936036 15 6 0 0.490711 -1.367166 0.889012 16 6 0 -3.929218 -0.766698 0.446881 17 6 0 -3.407848 -0.222480 -1.795840 18 6 0 2.654875 -0.936543 1.066532 19 6 0 -5.260994 -0.960859 0.140625 20 6 0 -4.735425 -0.407296 -2.156521 21 6 0 -3.275414 2.425742 1.441462 22 6 0 2.395061 -1.185976 2.386777 23 6 0 -5.638977 -0.773570 -1.176845 24 6 0 3.951078 -0.572953 0.484813 25 6 0 -2.963676 3.596883 -0.256578 26 6 0 5.120255 -0.544692 1.252207 27 6 0 4.025837 -0.245085 -0.872691 28 6 0 6.330431 -0.196275 0.684970 29 6 0 5.231504 0.104031 -1.451123 30 6 0 6.392597 0.130813 -0.673648 31 6 0 7.641065 0.489387 -1.264461 32 1 0 -1.520557 -1.988215 1.024423 33 1 0 -0.330051 1.111108 1.134374 34 1 0 -1.696953 0.379137 1.994461 35 1 0 -0.096416 -2.052511 -1.673590 36 1 0 -1.753603 -2.609445 -1.390731 37 1 0 -0.395705 -3.450309 -0.632507 38 1 0 -1.018349 1.250858 -1.305923 39 1 0 -2.679191 0.058498 -2.541332 40 1 0 -5.972367 -1.243646 0.900844 41 1 0 -5.069646 -0.271752 -3.174081 42 1 0 -3.644169 1.973907 2.347048 43 1 0 3.069484 -1.163967 3.225227 44 1 0 -3.084416 4.355387 -1.011578 45 1 0 5.089829 -0.802526 2.301311 46 1 0 3.122179 -0.267612 -1.463128 47 1 0 7.229053 -0.178211 1.284229 48 1 0 5.281142 0.356890 -2.500321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430258 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523466 4.239945 6.279073 0.000000 5 N 4.942814 3.365666 6.042352 2.975224 0.000000 6 N 2.557727 5.333830 8.665044 3.074933 4.849997 7 N 5.855496 4.485497 6.288277 2.842408 1.350076 8 N 7.009352 4.504783 5.882514 4.799318 2.183792 9 N 9.330047 12.813867 15.679092 9.464184 11.197501 10 C 3.789012 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122477 6.343441 2.384346 3.809184 12 C 3.545647 2.882189 6.362572 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411107 2.823412 14 C 3.953878 4.150692 6.362443 2.802370 4.992895 15 C 1.743993 4.155949 7.803421 2.978856 4.287862 16 C 5.207842 1.352592 3.580129 3.719357 3.281409 17 C 6.196308 3.606545 3.604776 2.741573 3.628410 18 C 2.534032 6.246719 9.919047 4.310990 5.655786 19 C 6.517455 2.334446 2.339707 4.849885 4.315249 20 C 7.349438 4.101414 2.349807 4.126779 4.587613 21 C 5.786424 3.392396 5.781436 4.212255 1.339309 22 C 1.710950 5.991567 10.102471 5.032063 5.786951 23 C 7.459578 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619395 11.063314 5.107036 6.651859 25 C 6.974159 4.992114 6.161874 4.057719 2.083613 26 C 4.695260 8.698736 12.363665 6.455007 7.739538 27 C 4.961883 8.047986 10.992286 4.852513 6.805830 28 C 6.066075 9.969955 13.456658 7.379931 8.786950 29 C 6.276552 9.405638 12.202987 6.021984 7.973761 30 C 6.749781 10.292095 13.387879 7.197638 8.895619 31 C 8.172932 11.679904 14.639784 8.425328 10.148619 32 H 2.789929 2.396225 6.055695 3.295273 4.034598 33 H 3.242034 3.870874 7.397705 2.523176 2.072585 34 H 3.183084 2.295500 6.430663 3.338914 2.055196 35 H 4.383788 4.981961 6.918662 2.504770 5.178041 36 H 4.821771 3.974731 5.431143 3.084284 5.112391 37 H 3.909446 4.677912 7.044330 3.827534 5.900462 38 H 5.133289 4.527335 6.308477 0.971594 2.521832 39 H 6.389698 4.478577 4.486996 2.327945 3.896565 40 H 6.934937 2.574046 2.602669 5.817251 4.982009 41 H 8.297134 5.180765 2.588447 4.749430 5.413322 42 H 5.647108 2.981000 5.845750 4.862684 2.124070 43 H 2.443400 6.794586 11.059113 6.061461 6.582273 44 H 7.928043 5.985932 6.572190 4.656734 3.121146 45 H 4.425355 8.665447 12.604222 6.935198 7.928510 46 H 4.888332 7.435125 10.071077 3.955063 6.193052 47 H 6.764523 10.821444 14.447254 8.406760 9.666794 48 H 7.096622 9.885373 12.317140 6.198091 8.323021 6 7 8 9 10 6 N 0.000000 7 N 5.196882 0.000000 8 N 7.020226 2.251859 0.000000 9 N 7.587846 10.899747 12.985620 0.000000 10 C 3.202611 2.956075 4.401440 10.332796 0.000000 11 C 2.478809 4.453132 5.824369 10.006183 1.553662 12 C 3.569084 2.419770 3.593870 10.412264 1.543442 13 C 4.633882 3.283413 4.146973 11.750774 1.526396 14 C 2.979965 5.376275 6.881314 10.008107 2.538849 15 C 1.294650 4.923411 6.453342 8.843724 2.525640 16 C 5.502636 4.074014 4.242202 12.867472 2.558221 17 C 5.432870 3.604965 4.521721 12.105149 2.540123 18 C 1.375531 6.057568 7.807889 6.845226 4.386991 19 C 6.824593 4.961427 4.703397 14.151179 3.846314 20 C 6.767748 4.572165 4.958234 13.449887 3.829258 21 C 6.074617 2.197278 1.320427 12.458116 3.520215 22 C 2.308910 6.449966 7.897879 7.754130 4.738847 23 C 7.344030 5.144959 5.023182 14.389965 4.310597 24 C 2.447435 6.825164 8.736477 5.378926 5.500119 25 C 6.502255 1.320401 1.351911 12.047936 4.057653 26 C 3.733358 7.962938 9.781459 4.820109 6.772086 27 C 2.818189 6.717615 8.812336 4.821393 5.579968 28 C 4.863640 8.856544 10.763731 3.501652 7.873690 29 C 4.199519 7.751379 9.888024 3.502529 6.870943 30 C 5.054203 8.765573 10.816666 2.586377 7.920910 31 C 6.446896 9.916366 11.992787 1.159385 9.239895 32 H 3.318488 4.918604 5.905949 10.903431 2.133194 33 H 3.005840 2.714001 4.196863 9.441270 2.149738 34 H 3.967108 3.295058 3.911308 11.014272 2.193988 35 H 2.723915 5.314275 7.082702 9.199338 2.808058 36 H 4.011813 5.450751 6.766587 10.952952 2.749577 37 H 3.221149 6.383588 7.831416 10.052899 3.485283 38 H 3.783601 2.023951 4.125051 9.695272 1.926941 39 H 5.189711 3.555157 4.896720 11.385664 2.706321 40 H 7.566465 5.763455 5.183454 15.002343 4.704787 41 H 7.498226 5.181106 5.599310 13.839546 4.699082 42 H 6.377493 3.221550 2.147886 13.017190 3.914279 43 H 3.348119 7.279109 8.621775 7.725363 5.746812 44 H 7.233325 2.096517 2.143750 12.294091 4.891554 45 H 4.093861 8.312121 9.965522 5.620250 7.048628 46 H 2.435370 6.021779 8.175326 5.638785 4.817276 47 H 5.827338 9.777638 11.616679 3.482228 8.843057 48 H 4.826259 7.940571 10.142365 3.483926 7.210592 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056801 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846002 4.482389 17 C 3.535978 3.650482 1.392163 3.571555 4.870061 18 C 3.659461 4.392103 5.858622 4.258251 2.213720 19 C 4.437390 4.369081 2.443070 4.857126 5.814403 20 C 4.710035 4.805339 2.431539 4.633009 6.124469 21 C 4.792801 2.523592 3.431253 5.994657 5.373551 22 C 3.902226 4.469661 6.135492 4.769062 2.429543 23 C 5.049240 5.067669 2.784220 5.160255 6.495629 24 C 4.918050 5.531513 6.989421 5.287764 3.573274 25 C 5.581919 3.463282 3.999575 6.491099 6.155237 26 C 6.147019 6.637403 8.274608 6.576704 4.716042 27 C 5.189021 5.829591 7.006410 5.292713 4.106066 28 C 7.332580 7.778750 9.374327 7.634701 5.959442 29 C 6.546996 7.099569 8.271482 6.555899 5.487784 30 C 7.508751 7.985232 9.377569 7.629879 6.286344 31 C 8.880339 9.313635 10.674633 8.927696 7.694920 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165104 2.622155 34 H 2.715320 1.085590 2.893385 4.194099 3.009562 35 H 2.152047 4.156550 3.521493 1.086941 2.716863 36 H 2.163905 4.222396 2.681849 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752823 3.734843 39 H 3.713653 3.897882 2.124422 3.553966 4.883447 40 H 5.155266 5.039738 3.415726 5.649822 6.464269 41 H 5.584779 5.718847 3.413953 5.321950 6.973251 42 H 4.943216 2.859524 3.755240 6.230421 5.512338 43 H 4.933971 5.326177 7.128822 5.814202 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334670 6.778318 8.536360 6.903482 4.844099 46 H 4.532830 5.264301 6.169630 4.508810 3.696783 47 H 8.270930 8.662825 10.352203 8.616740 6.853836 48 H 7.006266 7.558004 8.525026 6.865030 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742379 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407100 4.184584 6.827435 4.135671 4.806581 22 C 6.628386 7.217781 1.368491 7.981921 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882768 7.712198 1.466539 9.226657 9.080717 25 C 4.524154 4.141756 7.339665 5.119419 4.773083 26 C 9.087948 9.062172 2.503222 10.448883 10.429417 27 C 8.080609 7.490820 2.473507 9.369331 8.856311 28 C 10.278252 10.049337 3.768726 11.629361 11.426801 29 C 9.395713 8.652390 3.749720 10.665841 10.004935 30 C 10.421180 9.870809 4.258879 11.732902 11.239278 31 C 11.763413 11.084566 5.685850 13.059120 12.440953 32 H 2.761758 3.825384 4.306044 3.978370 4.790938 33 H 4.117379 4.453925 3.620395 5.440109 5.704636 34 H 2.948042 4.201843 4.640094 4.234936 5.203984 35 H 4.565094 3.785438 4.040205 5.581752 4.945742 36 H 3.392025 2.932275 5.317088 4.167095 3.785123 37 H 4.566461 4.565658 4.302533 5.519614 5.515046 38 H 3.951710 2.849640 4.889360 4.998423 4.158082 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634296 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347058 4.695048 7.056089 4.011891 5.209904 43 H 7.540482 8.249445 2.209884 8.885544 9.510646 44 H 5.392268 4.655808 8.078523 5.858971 5.169127 45 H 9.207791 9.451646 2.733430 10.575121 10.796486 46 H 7.322528 6.538653 2.658011 8.563306 7.889376 47 H 11.205110 11.073954 4.641720 12.566688 12.451505 48 H 9.735460 8.736734 4.614400 10.947497 10.051557 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762097 8.798594 0.000000 24 C 7.882229 2.532677 9.735014 0.000000 25 C 2.086167 7.653700 5.206245 8.108699 0.000000 26 C 8.907668 3.020791 11.032396 1.398810 9.207552 27 C 8.111528 3.764152 9.684030 1.398536 7.999600 28 C 9.985966 4.400317 12.127092 2.417286 10.082409 29 C 9.280358 4.943582 10.909297 2.417778 8.988210 30 C 10.159274 5.203887 12.076005 2.792551 9.986362 31 C 11.412318 6.607491 13.340249 4.219541 11.096525 32 H 4.768277 4.222755 4.825177 5.677405 5.909050 33 H 3.240020 3.777743 6.089207 4.646079 3.879408 34 H 2.643093 4.398644 5.188976 5.923324 4.126216 35 H 6.313821 4.841996 5.709854 4.819751 6.491898 36 H 5.974139 5.788545 4.302594 6.341005 6.424101 37 H 6.864551 4.693789 5.912119 5.331238 7.509908 38 H 3.744706 5.587984 5.046303 5.588222 3.223236 39 H 4.671400 7.182131 3.363702 7.315514 4.221516 40 H 4.585873 8.498539 2.156133 9.954781 5.815717 41 H 5.639059 9.353117 2.136565 9.739183 5.283301 42 H 1.077135 6.816064 4.893435 8.224487 3.142609 43 H 7.505036 1.076257 9.765652 2.938771 8.437279 44 H 3.126886 8.501776 5.732303 8.719283 1.077002 45 H 9.007683 2.723254 11.278550 2.156183 9.526623 46 H 7.524626 4.024160 8.780422 2.138874 7.309426 47 H 10.823545 5.059514 13.114783 3.397059 10.978030 48 H 9.645333 5.881634 11.057962 3.397750 9.138323 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060042 7.489736 8.366106 33 H 5.697490 4.984107 6.802443 6.215295 7.030215 34 H 6.919446 6.431216 8.153819 7.742820 8.521813 35 H 6.168263 4.571782 7.093150 5.752121 6.919110 36 H 7.648415 6.265819 8.688126 7.493885 8.624605 37 H 6.513107 5.466368 7.587185 6.705888 7.675101 38 H 6.888432 5.279143 7.749995 6.355860 7.521729 39 H 8.694029 6.916207 9.573256 7.985595 9.262334 40 H 11.120173 10.203265 12.349187 11.527129 12.540355 41 H 11.113083 9.382159 12.035769 10.451004 11.738707 42 H 9.184615 8.609276 10.342381 9.833621 10.642287 43 H 2.912382 4.307190 4.245363 5.305695 5.284011 44 H 9.821004 8.469907 10.594114 9.349960 10.381474 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347432 3.321927 0.000000 34 H 9.890971 2.564458 1.773120 0.000000 35 H 8.154584 3.051489 4.236476 4.682866 0.000000 36 H 9.893356 2.504637 4.716479 4.516011 1.771004 37 H 8.972749 2.479603 4.892107 4.822745 1.768409 38 H 8.692928 4.021730 2.539357 3.480365 3.449259 39 H 10.407870 4.271542 4.487456 4.651991 3.446747 40 H 13.893072 4.515337 6.118426 4.701977 6.465970 41 H 12.875875 5.759315 6.552774 6.205848 5.491411 42 H 11.941662 4.685880 3.632957 2.541507 6.705529 43 H 6.617418 5.156685 4.593960 5.158961 5.900072 44 H 11.403764 6.843409 4.766234 5.174157 7.101237 45 H 4.570839 6.836191 5.865052 6.895716 6.652777 46 H 4.586158 5.541063 4.534950 5.966342 3.686395 47 H 2.666694 8.938640 7.669736 8.971547 8.119371 48 H 2.667234 8.011644 6.727952 8.300444 5.950364 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930614 4.789796 0.000000 39 H 3.049346 4.601049 2.388798 0.000000 40 H 4.991462 6.190290 5.969477 4.938538 0.000000 41 H 4.431849 6.197464 4.713954 2.494737 4.285381 42 H 6.209053 6.989448 4.556525 5.338186 4.226660 43 H 6.830714 5.667187 6.563009 8.233766 9.336176 44 H 7.100965 8.264488 3.740772 4.579041 6.583828 45 H 7.983026 6.760852 7.385010 9.195120 11.159215 46 H 5.409498 4.816118 4.412985 5.909718 9.447315 47 H 9.682687 8.515717 8.761893 10.623759 13.249892 48 H 7.714789 7.085907 6.473744 7.966030 11.864700 41 42 43 44 45 41 H 0.000000 42 H 6.128444 0.000000 43 H 10.391951 7.462613 0.000000 44 H 5.479779 4.155134 9.288933 0.000000 45 H 11.553206 9.164791 2.250790 10.217514 0.000000 46 H 8.368595 8.082407 4.773563 7.752280 4.281213 47 H 13.082174 11.134997 4.694806 11.497473 2.449593 48 H 10.391726 10.284595 6.323475 9.390788 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897526 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1211618828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0813393014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1294 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1294 810. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 2 cycles NFock= 2 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 0.000000622 -0.000003381 -0.000002059 2 9 0.000000406 -0.000003620 -0.000000883 3 9 0.000000275 -0.000000240 -0.000000764 4 8 -0.000000191 0.000001370 0.000000625 5 7 -0.000000640 -0.000001946 0.000003134 6 7 0.000000327 0.000000207 -0.000001363 7 7 -0.000000919 -0.000000037 0.000003733 8 7 -0.000000975 -0.000002520 0.000005184 9 7 -0.000000410 0.000005340 0.000000739 10 6 0.000000119 -0.000000363 -0.000000082 11 6 0.000000516 -0.000000682 -0.000001964 12 6 -0.000000160 -0.000002087 0.000001338 13 6 0.000000171 -0.000000275 -0.000000244 14 6 0.000000755 0.000001046 -0.000003250 15 6 0.000000519 -0.000001050 -0.000001822 16 6 0.000000149 -0.000001974 -0.000000640 17 6 -0.000000181 0.000001341 -0.000000131 18 6 0.000000317 -0.000000593 -0.000001391 19 6 0.000000230 -0.000001967 -0.000000945 20 6 -0.000000018 0.000001378 -0.000000088 21 6 -0.000001099 -0.000002867 0.000003751 22 6 0.000000509 -0.000002506 -0.000001627 23 6 0.000000154 -0.000000257 -0.000000688 24 6 0.000000240 0.000000661 -0.000000868 25 6 -0.000001331 -0.000000715 0.000005384 26 6 0.000000158 -0.000000033 -0.000000924 27 6 -0.000000019 0.000002559 -0.000000381 28 6 0.000000047 0.000001149 -0.000000407 29 6 -0.000000220 0.000003783 -0.000000046 30 6 -0.000000142 0.000003087 -0.000000045 31 6 -0.000000173 0.000004350 0.000000344 32 1 0.000000672 -0.000001940 -0.000002518 33 1 -0.000000319 -0.000001664 0.000001699 34 1 -0.000000077 -0.000003353 0.000000799 35 1 0.000000561 0.000002287 -0.000002700 36 1 0.000000757 0.000001335 -0.000003386 37 1 0.000001090 0.000000747 -0.000004624 38 1 -0.000000556 0.000001499 0.000001953 39 1 -0.000000184 0.000002617 0.000000389 40 1 0.000000445 -0.000003264 -0.000001239 41 1 -0.000000107 0.000002689 0.000000076 42 1 -0.000000528 -0.000004505 0.000003071 43 1 0.000000546 -0.000003445 -0.000001640 44 1 -0.000001539 0.000000326 0.000006376 45 1 0.000000377 -0.000001484 -0.000001278 46 1 -0.000000016 0.000003088 -0.000000407 47 1 0.000000126 0.000000649 -0.000000516 48 1 -0.000000285 0.000005261 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006376 RMS 0.000001918 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 0.000000038 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 19 105 DE= -3.46D-11 DEPred=-1.47D-12 R= 2.36D+01 Trust test= 2.36D+01 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00129 0.00230 0.00327 0.00333 0.00643 Eigenvalues --- 0.00792 0.00997 0.01372 0.01513 0.01604 Eigenvalues --- 0.01848 0.01901 0.01949 0.02119 0.02124 Eigenvalues --- 0.02180 0.02185 0.02202 0.02229 0.02237 Eigenvalues --- 0.02242 0.02247 0.02256 0.02286 0.02312 Eigenvalues --- 0.02317 0.02320 0.02331 0.02339 0.02474 Eigenvalues --- 0.02532 0.02562 0.03251 0.03290 0.04047 Eigenvalues --- 0.04773 0.04934 0.05251 0.05545 0.05670 Eigenvalues --- 0.05695 0.05758 0.06000 0.06552 0.06625 Eigenvalues --- 0.07828 0.08190 0.08662 0.09344 0.12361 Eigenvalues --- 0.14457 0.15365 0.15555 0.15855 0.15994 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16024 Eigenvalues --- 0.16033 0.16062 0.16139 0.16666 0.17482 Eigenvalues --- 0.18451 0.19877 0.21135 0.21943 0.22236 Eigenvalues --- 0.22711 0.23031 0.23285 0.23904 0.24058 Eigenvalues --- 0.24401 0.24687 0.24873 0.24972 0.25070 Eigenvalues --- 0.25245 0.25934 0.25968 0.27299 0.27987 Eigenvalues --- 0.29065 0.29650 0.29795 0.31845 0.32273 Eigenvalues --- 0.33124 0.33347 0.34145 0.34913 0.34967 Eigenvalues --- 0.35050 0.35066 0.35410 0.35472 0.35933 Eigenvalues --- 0.35946 0.35979 0.36006 0.36052 0.36131 Eigenvalues --- 0.36152 0.36267 0.36520 0.36581 0.36665 Eigenvalues --- 0.37536 0.41802 0.42870 0.43044 0.43388 Eigenvalues --- 0.43585 0.45049 0.46009 0.46475 0.46917 Eigenvalues --- 0.47218 0.47499 0.47977 0.48171 0.48524 Eigenvalues --- 0.48863 0.49648 0.49993 0.52279 0.52903 Eigenvalues --- 0.53594 0.53985 0.56477 0.57066 0.62485 Eigenvalues --- 0.65014 0.65681 1.29197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.28648479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29394793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53145 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 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1.86543 A3 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 0.00000 0.00000 -0.00000 -0.00000 1.92978 A12 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 -0.00000 0.00000 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0.00000 0.00000 0.00287 D104 -3.13205 0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13306 D112 -0.00510 0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 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 0.000035 0.000004 NO Predicted change in Energy=-7.078902D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573194 2.602393 2 9 0 -3.555962 -0.942235 1.735055 3 9 0 -6.925348 -0.954846 -1.503780 4 8 0 -0.782271 0.312654 -1.216050 5 7 0 -2.180257 1.986196 0.808018 6 7 0 1.562379 -1.045284 0.237846 7 7 0 -1.971421 2.726857 -0.301267 8 7 0 -3.793143 3.458442 0.801901 9 7 0 8.655557 0.780473 -1.744282 10 6 0 -1.502345 -0.185914 -0.116575 11 6 0 -0.864626 -1.548222 0.272394 12 6 0 -1.373784 0.812790 1.053158 13 6 0 -2.968284 -0.396089 -0.486349 14 6 0 -0.773478 -2.475674 -0.936028 15 6 0 0.490707 -1.367180 0.889014 16 6 0 -3.929217 -0.766684 0.446891 17 6 0 -3.407852 -0.222498 -1.795839 18 6 0 2.654870 -0.936555 1.066535 19 6 0 -5.260996 -0.960839 0.140643 20 6 0 -4.735432 -0.407309 -2.156513 21 6 0 -3.275386 2.425757 1.441444 22 6 0 2.395059 -1.186000 2.386778 23 6 0 -5.638983 -0.773564 -1.176829 24 6 0 3.951071 -0.572954 0.484818 25 6 0 -2.963654 3.596878 -0.256611 26 6 0 5.120257 -0.544739 1.252201 27 6 0 4.025818 -0.245028 -0.872672 28 6 0 6.330430 -0.196308 0.684967 29 6 0 5.231483 0.104103 -1.451102 30 6 0 6.392585 0.130840 -0.673637 31 6 0 7.641049 0.489431 -1.264447 32 1 0 -1.520564 -1.988218 1.024427 33 1 0 -0.330033 1.111102 1.134348 34 1 0 -1.696935 0.379146 1.994451 35 1 0 -0.096418 -2.052540 -1.673583 36 1 0 -1.753610 -2.609459 -1.390726 37 1 0 -0.395720 -3.450330 -0.632491 38 1 0 -1.018346 1.250834 -1.305946 39 1 0 -2.679196 0.058465 -2.541338 40 1 0 -5.972368 -1.243611 0.900867 41 1 0 -5.069655 -0.271776 -3.174073 42 1 0 -3.644136 1.973932 2.347037 43 1 0 3.069483 -1.163994 3.225228 44 1 0 -3.084396 4.355375 -1.011617 45 1 0 5.089839 -0.802623 2.301293 46 1 0 3.122154 -0.267521 -1.463101 47 1 0 7.229059 -0.178280 1.284217 48 1 0 5.281113 0.357009 -2.500288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430258 0.000000 3 F 8.720032 4.673647 0.000000 4 O 4.523479 4.239944 6.279072 0.000000 5 N 4.942830 3.365660 6.042353 2.975224 0.000000 6 N 2.557727 5.333823 8.665042 3.074930 4.849978 7 N 5.855516 4.485489 6.288272 2.842408 1.350076 8 N 7.009366 4.504774 5.882515 4.799319 2.183792 9 N 9.330046 12.813848 15.679087 9.464168 11.197449 10 C 3.789021 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122480 6.343441 2.384346 3.809184 12 C 3.545662 2.882186 6.362573 2.397776 1.444774 13 C 4.969492 2.361838 4.123801 2.411106 2.823412 14 C 3.953871 4.150703 6.362450 2.802367 4.992896 15 C 1.743993 4.155946 7.803420 2.978861 4.287859 16 C 5.207842 1.352592 3.580129 3.719357 3.281406 17 C 6.196311 3.606545 3.604776 2.741573 3.628414 18 C 2.534032 6.246710 9.919045 4.310993 5.655773 19 C 6.517453 2.334446 2.339707 4.849885 4.315247 20 C 7.349439 4.101414 2.349807 4.126778 4.587617 21 C 5.786436 3.392388 5.781440 4.212256 1.339309 22 C 1.710950 5.991562 10.102468 5.032073 5.786953 23 C 7.459577 3.584201 1.339588 4.976852 4.849606 24 C 3.972343 7.619383 11.063311 5.107032 6.651834 25 C 6.974177 4.992104 6.161870 4.057719 2.083613 26 C 4.695260 8.698731 12.363665 6.455015 7.739537 27 C 4.961881 8.047964 10.992279 4.852488 6.805766 28 C 6.066075 9.969946 13.456658 7.379933 8.786937 29 C 6.276551 9.405615 12.202979 6.021958 7.973693 30 C 6.749780 10.292078 13.387875 7.197626 8.895576 31 C 8.172931 11.679885 14.639780 8.425313 10.148570 32 H 2.789927 2.396230 6.055690 3.295273 4.034599 33 H 3.242057 3.870873 7.397706 2.523175 2.072586 34 H 3.183093 2.295499 6.430666 3.338914 2.055196 35 H 4.383780 4.981971 6.918674 2.504770 5.178041 36 H 4.821766 3.974747 5.431151 3.084276 5.112391 37 H 3.909433 4.677921 7.044333 3.827533 5.900461 38 H 5.133306 4.527332 6.308474 0.971594 2.521833 39 H 6.389703 4.478577 4.486996 2.327944 3.896571 40 H 6.934934 2.574047 2.602669 5.817251 4.982005 41 H 8.297134 5.180765 2.588447 4.749430 5.413327 42 H 5.647116 2.980994 5.845758 4.862685 2.124069 43 H 2.443400 6.794579 11.059110 6.061472 6.582277 44 H 7.928062 5.985922 6.572183 4.656734 3.121146 45 H 4.425356 8.665448 12.604225 6.935216 7.928536 46 H 4.888329 7.435097 10.071066 3.955018 6.192962 47 H 6.764524 10.821439 14.447257 8.406768 9.666796 48 H 7.096620 9.885345 12.317130 6.198052 8.322931 6 7 8 9 10 6 N 0.000000 7 N 5.196867 0.000000 8 N 7.020208 2.251859 0.000000 9 N 7.587845 10.899695 12.985557 0.000000 10 C 3.202603 2.956074 4.401441 10.332778 0.000000 11 C 2.478809 4.453131 5.824368 10.006182 1.553662 12 C 3.569065 2.419770 3.593870 10.412223 1.543442 13 C 4.633878 3.283410 4.146974 11.750760 1.526396 14 C 2.979971 5.376273 6.881316 10.008121 2.538849 15 C 1.294650 4.923411 6.453339 8.843723 2.525640 16 C 5.502631 4.074007 4.242198 12.867458 2.558222 17 C 5.432868 3.604965 4.521728 12.105141 2.540123 18 C 1.375530 6.057561 7.807875 6.845226 4.386986 19 C 6.824590 4.961420 4.703392 14.151168 3.846314 20 C 6.767747 4.572164 4.958241 13.449882 3.829258 21 C 6.074598 2.197278 1.320427 12.458058 3.520216 22 C 2.308910 6.449975 7.897880 7.754129 4.738851 23 C 7.344028 5.144955 5.023183 14.389958 4.310597 24 C 2.447435 6.825144 8.736449 5.378926 5.500110 25 C 6.502240 1.320401 1.351911 12.047878 4.057653 26 C 3.733357 7.962945 9.781458 4.820109 6.772086 27 C 2.818190 6.717550 8.812266 4.821393 5.579943 28 C 4.863639 8.856538 10.763716 3.501652 7.873686 29 C 4.199519 7.751308 9.887946 3.502530 6.870917 30 C 5.054202 8.765532 10.816617 2.586377 7.920894 31 C 6.446895 9.916318 11.992730 1.159385 9.239878 32 H 3.318489 4.918604 5.905949 10.903432 2.133194 33 H 3.005817 2.714003 4.196863 9.441221 2.149738 34 H 3.967088 3.295058 3.911308 11.014230 2.193989 35 H 2.723919 5.314275 7.082705 9.199349 2.808059 36 H 4.011817 5.450746 6.766589 10.952963 2.749576 37 H 3.221162 6.383586 7.831417 10.052929 3.485283 38 H 3.783595 2.023950 4.125052 9.695244 1.926941 39 H 5.189710 3.555161 4.896730 11.385658 2.706321 40 H 7.566462 5.763447 5.183447 15.002330 4.704787 41 H 7.498226 5.181107 5.599320 13.839544 4.699082 42 H 6.377472 3.221551 2.147887 13.017131 3.914280 43 H 3.348119 7.279121 8.621778 7.725361 5.746816 44 H 7.233312 2.096517 2.143750 12.294031 4.891553 45 H 4.093858 8.312156 9.965552 5.620251 7.048638 46 H 2.435372 6.021682 8.175229 5.638785 4.817238 47 H 5.827336 9.777648 11.616682 3.482228 8.843058 48 H 4.826260 7.940473 10.142261 3.483926 7.210558 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889888 3.056805 0.000000 15 C 1.499975 2.873246 3.846981 2.481472 0.000000 16 C 3.167486 3.064725 1.389846 3.846011 4.482388 17 C 3.535976 3.650485 1.392163 3.571555 4.870061 18 C 3.659461 4.392089 5.858619 4.258253 2.213720 19 C 4.437392 4.369081 2.443070 4.857135 5.814401 20 C 4.710033 4.805342 2.431540 4.633011 6.124469 21 C 4.792801 2.523592 3.431255 5.994659 5.373547 22 C 3.902226 4.469662 6.135492 4.769060 2.429543 23 C 5.049240 5.067670 2.784220 5.160261 6.495628 24 C 4.918049 5.531489 6.989415 5.287770 3.573274 25 C 5.581918 3.463282 3.999573 6.491099 6.155237 26 C 6.147017 6.637399 8.274608 6.576699 4.716041 27 C 5.189021 5.829537 7.006392 5.292736 4.106066 28 C 7.332579 7.778737 9.374325 7.634700 5.959441 29 C 6.546996 7.099514 8.271464 6.555922 5.487784 30 C 7.508751 7.985196 9.377558 7.629891 6.286343 31 C 8.880339 9.313595 10.674621 8.927708 7.694920 32 H 1.090598 2.804998 2.629299 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165101 2.622152 34 H 2.715320 1.085590 2.893387 4.194100 3.009555 35 H 2.152047 4.156548 3.521501 1.086941 2.716862 36 H 2.163905 4.222396 2.681853 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727681 38 H 3.217064 2.425611 2.680738 3.752821 3.734848 39 H 3.713650 3.897885 2.124422 3.553962 4.883448 40 H 5.155268 5.039738 3.415726 5.649833 6.464267 41 H 5.584776 5.718849 3.413953 5.321950 6.973250 42 H 4.943216 2.859523 3.755243 6.230424 5.512331 43 H 4.933971 5.326179 7.128823 5.814199 3.485580 44 H 6.436499 4.442904 4.781820 7.211747 7.010093 45 H 6.334667 6.778335 8.536367 6.903466 4.844097 46 H 4.532831 5.264227 6.169604 4.508847 3.696784 47 H 8.270929 8.662823 10.352205 8.616734 6.853835 48 H 7.006267 7.557934 8.525002 6.865062 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615363 6.742379 0.000000 19 C 1.380260 2.780153 7.969869 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407097 4.184591 6.827418 4.135670 4.806589 22 C 6.628383 7.217784 1.368491 7.981917 8.490686 23 C 2.357925 2.380082 8.593442 1.383357 1.382146 24 C 7.882760 7.712196 1.466539 9.226651 9.080716 25 C 4.524146 4.141759 7.339656 5.119411 4.773084 26 C 9.087946 9.062176 2.503222 10.448881 10.429421 27 C 8.080592 7.490808 2.473506 9.369318 8.856302 28 C 10.278247 10.049339 3.768726 11.629357 11.426803 29 C 9.395694 8.652377 3.749719 10.665827 10.004926 30 C 10.421168 9.870803 4.258878 11.732892 11.239274 31 C 11.763399 11.084558 5.685850 13.059109 12.440949 32 H 2.761757 3.825378 4.306045 3.978368 4.790932 33 H 4.117379 4.453926 3.620379 5.440109 5.704637 34 H 2.948043 4.201846 4.640076 4.234938 5.203987 35 H 4.565105 3.785445 4.040205 5.581764 4.945751 36 H 3.392038 2.932272 5.317090 4.167108 3.785123 37 H 4.566467 4.565656 4.302541 5.519620 5.515044 38 H 3.951707 2.849639 4.889361 4.998420 4.158080 39 H 3.342594 1.079652 6.516063 3.859752 2.143161 40 H 2.146629 3.858968 8.634291 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347059 4.695056 7.056069 4.011894 5.209913 43 H 7.540479 8.249448 2.209884 8.885540 9.510647 44 H 5.392260 4.655809 8.078516 5.858962 5.169127 45 H 9.207794 9.451656 2.733430 10.575123 10.796493 46 H 7.322504 6.538633 2.658010 8.563287 7.889361 47 H 11.205109 11.073959 4.641720 12.566687 12.451510 48 H 9.735437 8.736715 4.614400 10.947479 10.051544 21 22 23 24 25 21 C 0.000000 22 C 6.789137 0.000000 23 C 4.762100 8.798592 0.000000 24 C 7.882200 2.532677 9.735011 0.000000 25 C 2.086167 7.653707 5.206241 8.108677 0.000000 26 C 8.907664 3.020792 11.032397 1.398810 9.207558 27 C 8.111462 3.764150 9.684020 1.398536 7.999531 28 C 9.985949 4.400318 12.127091 2.417286 10.082401 29 C 9.280286 4.943581 10.909287 2.417777 8.988134 30 C 10.159226 5.203886 12.076000 2.792550 9.986317 31 C 11.412263 6.607490 13.340243 4.219541 11.096472 32 H 4.768278 4.222755 4.825172 5.677406 5.909049 33 H 3.240020 3.777748 6.089208 4.646050 3.879409 34 H 2.643093 4.398638 5.188979 5.923297 4.126216 35 H 6.313824 4.841991 5.709866 4.819755 6.491900 36 H 5.974143 5.788543 4.302602 6.341010 6.424099 37 H 6.864552 4.693786 5.912121 5.331253 7.509907 38 H 3.744707 5.587996 5.046300 5.588214 3.223236 39 H 4.671409 7.182136 3.363702 7.315514 4.221523 40 H 4.585869 8.498534 2.156133 9.954774 5.815707 41 H 5.639068 9.353119 2.136565 9.739184 5.283305 42 H 1.077135 6.816056 4.893442 8.224455 3.142609 43 H 7.505035 1.076258 9.765650 2.938770 8.437289 44 H 3.126886 8.501785 5.732297 8.719263 1.077002 45 H 9.007706 2.723257 11.278555 2.156182 9.526659 46 H 7.524536 4.024157 8.780407 2.138874 7.309326 47 H 10.823543 5.059515 13.114786 3.397059 10.978040 48 H 9.645239 5.881633 11.057948 3.397750 9.138217 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799707 6.115558 8.060042 7.489739 8.366107 33 H 5.697486 4.984040 6.802428 6.215228 7.030172 34 H 6.919436 6.431165 8.153801 7.742767 8.521776 35 H 6.168255 4.571804 7.093146 5.752142 6.919118 36 H 7.648410 6.265837 8.688124 7.493904 8.624613 37 H 6.513104 5.466411 7.587190 6.705932 7.675126 38 H 6.888442 5.279102 7.749997 6.355818 7.521708 39 H 8.694036 6.916196 9.573260 7.985583 9.262330 40 H 11.120170 10.203252 12.349182 11.527114 12.540344 41 H 11.113088 9.382154 12.035773 10.450998 11.738707 42 H 9.184604 8.609211 10.342359 9.833551 10.642238 43 H 2.912385 4.307187 4.245364 5.305693 5.284009 44 H 9.821014 8.469838 10.594109 9.349882 10.381430 45 H 1.080751 3.393687 2.125840 3.862989 3.379159 46 H 3.382621 1.079686 3.861644 2.141849 3.387870 47 H 2.140646 3.862302 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347385 3.321931 0.000000 34 H 9.890931 2.564461 1.773120 0.000000 35 H 8.154594 3.051489 4.236470 4.682864 0.000000 36 H 9.893366 2.504638 4.716476 4.516015 1.771004 37 H 8.972778 2.479601 4.892105 4.822745 1.768409 38 H 8.692903 4.021730 2.539357 3.480365 3.449258 39 H 10.407864 4.271535 4.487458 4.651994 3.446750 40 H 13.893061 4.515337 6.118426 4.701978 6.465984 41 H 12.875873 5.759308 6.552776 6.205851 5.491419 42 H 11.941606 4.685882 3.632956 2.541506 6.705532 43 H 6.617417 5.156685 4.593968 5.158956 5.900067 44 H 11.403710 6.843407 4.766235 5.174157 7.101238 45 H 4.570840 6.836187 5.865076 6.895725 6.652758 46 H 4.586158 5.541067 4.534858 5.966276 3.686435 47 H 2.666694 8.938639 7.669735 8.971539 8.119362 48 H 2.667234 8.011648 6.727867 8.300380 5.950395 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930606 4.789795 0.000000 39 H 3.049334 4.601043 2.388799 0.000000 40 H 4.991478 6.190298 5.969474 4.938538 0.000000 41 H 4.431845 6.197460 4.713953 2.494736 4.285381 42 H 6.209061 6.989450 4.556526 5.338195 4.226660 43 H 6.830712 5.667183 6.563023 8.233772 9.336170 44 H 7.100960 8.264487 3.740771 4.579047 6.583816 45 H 7.983011 6.760829 7.385037 9.195132 11.159216 46 H 5.409528 4.816184 4.412917 5.909698 9.447297 47 H 9.682680 8.515711 8.761905 10.623767 13.249889 48 H 7.714816 7.085967 6.473681 7.966011 11.864682 41 42 43 44 45 41 H 0.000000 42 H 6.128456 0.000000 43 H 10.391953 7.462606 0.000000 44 H 5.479781 4.155135 9.288946 0.000000 45 H 11.553215 9.164806 2.250796 10.217555 0.000000 46 H 8.368584 8.082323 4.773559 7.752178 4.281212 47 H 13.082181 11.134989 4.694808 11.497488 2.449594 48 H 10.391716 10.284506 6.323471 9.390676 4.943330 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897522 0.0621769 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1219848720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0821622855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 962. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1294 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 962. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2890 1143. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000653 -0.000003363 -0.000002092 2 9 0.000000392 -0.000003613 -0.000001064 3 9 0.000000115 -0.000000258 -0.000000848 4 8 -0.000000184 0.000001453 0.000000579 5 7 -0.000000756 -0.000001912 0.000002981 6 7 0.000000315 0.000000182 -0.000001345 7 7 -0.000001009 -0.000000437 0.000004435 8 7 -0.000001322 -0.000002339 0.000005097 9 7 -0.000000467 0.000005307 0.000000743 10 6 -0.000000135 -0.000000327 0.000000042 11 6 0.000000496 -0.000000658 -0.000001978 12 6 -0.000000308 -0.000001774 0.000001364 13 6 -0.000000077 -0.000000434 -0.000000187 14 6 0.000000732 0.000001026 -0.000003255 15 6 0.000000472 -0.000001045 -0.000001833 16 6 0.000000396 -0.000001894 -0.000000874 17 6 0.000000089 0.000001342 0.000000210 18 6 0.000000395 -0.000000593 -0.000001198 19 6 0.000000354 -0.000001977 -0.000000873 20 6 -0.000000005 0.000001407 -0.000000243 21 6 -0.000000297 -0.000003248 0.000003529 22 6 0.000000481 -0.000002501 -0.000001674 23 6 0.000000152 -0.000000306 -0.000000435 24 6 0.000000098 0.000000631 -0.000000901 25 6 -0.000001265 -0.000000530 0.000005245 26 6 0.000000314 0.000000037 -0.000000925 27 6 0.000000015 0.000002563 -0.000000496 28 6 0.000000057 0.000001207 -0.000000542 29 6 -0.000000080 0.000003744 0.000000067 30 6 -0.000000154 0.000003084 -0.000000074 31 6 -0.000000200 0.000004348 0.000000402 32 1 0.000000707 -0.000001931 -0.000002524 33 1 -0.000000359 -0.000001726 0.000001699 34 1 -0.000000050 -0.000003312 0.000000709 35 1 0.000000558 0.000002290 -0.000002702 36 1 0.000000773 0.000001330 -0.000003383 37 1 0.000001100 0.000000725 -0.000004638 38 1 -0.000000501 0.000001456 0.000001906 39 1 -0.000000193 0.000002633 0.000000363 40 1 0.000000450 -0.000003269 -0.000001257 41 1 -0.000000164 0.000002703 0.000000006 42 1 -0.000000623 -0.000004468 0.000003113 43 1 0.000000529 -0.000003445 -0.000001665 44 1 -0.000001588 0.000000414 0.000006332 45 1 0.000000364 -0.000001471 -0.000001218 46 1 -0.000000052 0.000003059 -0.000000410 47 1 0.000000078 0.000000665 -0.000000522 48 1 -0.000000296 0.000005227 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006332 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000059 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 19 106 DE= 1.68D-11 DEPred=-7.08D-12 R=-2.38D+00 Trust test=-2.38D+00 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00141 0.00214 0.00294 0.00350 0.00640 Eigenvalues --- 0.00795 0.00996 0.01372 0.01512 0.01604 Eigenvalues --- 0.01850 0.01902 0.01950 0.02120 0.02124 Eigenvalues --- 0.02180 0.02187 0.02205 0.02229 0.02237 Eigenvalues --- 0.02242 0.02248 0.02256 0.02286 0.02312 Eigenvalues --- 0.02318 0.02320 0.02331 0.02337 0.02471 Eigenvalues --- 0.02532 0.02564 0.03246 0.03291 0.04057 Eigenvalues --- 0.04760 0.04937 0.05266 0.05567 0.05676 Eigenvalues --- 0.05702 0.05758 0.05996 0.06571 0.06629 Eigenvalues --- 0.07851 0.08247 0.08677 0.09323 0.12385 Eigenvalues --- 0.14655 0.15394 0.15517 0.15894 0.15994 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16025 Eigenvalues --- 0.16033 0.16065 0.16139 0.16662 0.17487 Eigenvalues --- 0.18495 0.19831 0.21067 0.21945 0.22266 Eigenvalues --- 0.22757 0.23094 0.23236 0.23947 0.24087 Eigenvalues --- 0.24404 0.24708 0.24885 0.24988 0.25067 Eigenvalues --- 0.25236 0.25948 0.26033 0.27317 0.28005 Eigenvalues --- 0.29108 0.29704 0.29801 0.31890 0.32375 Eigenvalues --- 0.33116 0.33374 0.34147 0.34916 0.34967 Eigenvalues --- 0.35043 0.35079 0.35423 0.35458 0.35934 Eigenvalues --- 0.35952 0.35984 0.36010 0.36056 0.36141 Eigenvalues --- 0.36163 0.36280 0.36521 0.36592 0.36677 Eigenvalues --- 0.37543 0.41811 0.42864 0.43050 0.43385 Eigenvalues --- 0.43575 0.45107 0.46063 0.46512 0.47020 Eigenvalues --- 0.47235 0.47457 0.48139 0.48174 0.48537 Eigenvalues --- 0.48923 0.49587 0.50055 0.52258 0.52884 Eigenvalues --- 0.53596 0.54004 0.56737 0.57119 0.62459 Eigenvalues --- 0.65041 0.65646 1.29283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.70764002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30118 0.69882 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 0.00000 3.29567 R2 3.23323 0.00000 -0.00000 0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 0.00000 0.00000 2.55603 R4 2.53145 0.00000 0.00000 -0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 -0.00000 0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 0.00000 2.93600 R17 2.91668 0.00000 -0.00000 0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 0.00000 -0.00000 2.88447 R19 2.88377 0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 -0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 -0.00000 -0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 -0.00000 0.00000 2.77136 R34 2.61417 -0.00000 -0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 -0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 -0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 -0.00000 0.00000 2.03549 R39 2.03383 -0.00000 -0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 0.00000 2.03524 R43 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 -0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 -0.00000 0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 -0.00000 0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 -0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 -0.00000 0.00000 -0.00000 2.69662 A1 1.55971 0.00000 -0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 -0.00000 0.00000 1.86543 A3 2.09281 0.00000 -0.00000 0.00000 0.00000 2.09281 A4 1.91243 -0.00000 -0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 -0.00000 0.00000 1.79000 A8 1.79131 -0.00000 -0.00000 0.00000 -0.00000 1.79131 A9 1.87188 0.00000 -0.00000 0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 -0.00000 0.00000 1.92137 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 -0.00000 0.00000 -0.00000 1.93124 A15 1.93817 0.00000 -0.00000 0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 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2.07280 -0.00000 0.00000 -0.00000 0.00000 2.07280 A74 2.10196 0.00000 -0.00000 -0.00000 -0.00000 2.10196 A75 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 -0.00000 -0.00000 0.00000 -0.00000 2.10048 A77 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 -0.00000 0.00000 -0.00000 2.10093 A80 2.09160 -0.00000 0.00000 -0.00000 0.00000 2.09160 A81 2.09312 -0.00000 -0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 0.00000 0.00000 -0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 -0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D5 -2.88293 0.00000 0.00000 -0.00000 0.00000 -2.88293 D6 -0.80604 -0.00000 0.00000 -0.00000 0.00000 -0.80604 D7 1.31713 0.00000 0.00000 -0.00000 0.00000 1.31713 D8 3.02620 0.00000 0.00000 0.00000 0.00000 3.02620 D9 0.01495 -0.00000 -0.00000 -0.00000 -0.00000 0.01495 D10 -1.01322 -0.00000 -0.00000 0.00000 -0.00000 -1.01322 D11 1.06159 -0.00000 -0.00000 0.00000 -0.00000 1.06158 D12 3.12968 -0.00000 -0.00000 0.00000 -0.00000 3.12968 D13 1.96784 -0.00000 -0.00000 0.00000 0.00000 1.96784 D14 -2.24055 0.00000 -0.00000 0.00000 0.00000 -2.24055 D15 -0.17246 -0.00000 -0.00000 0.00000 0.00000 -0.17246 D16 -0.02138 0.00000 0.00000 0.00000 0.00000 -0.02138 D17 3.12590 0.00000 0.00000 0.00000 0.00000 3.12590 D18 -3.01538 0.00000 0.00000 -0.00000 -0.00000 -3.01538 D19 0.13190 -0.00000 -0.00000 -0.00000 -0.00000 0.13190 D20 -0.00441 -0.00000 -0.00000 0.00000 -0.00000 -0.00441 D21 3.13032 -0.00000 -0.00000 -0.00000 -0.00000 3.13032 D22 0.00040 -0.00000 0.00000 -0.00000 0.00000 0.00040 D23 -3.13818 -0.00000 -0.00000 0.00000 -0.00000 -3.13818 D24 -0.00413 -0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00248 D79 0.00264 -0.00000 -0.00000 0.00000 -0.00000 0.00264 D80 -3.13593 -0.00000 -0.00000 0.00000 -0.00000 -3.13593 D81 0.00098 -0.00000 -0.00000 0.00000 -0.00000 0.00098 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13576 0.00000 -0.00000 0.00000 -0.00000 3.13576 D84 -0.00600 0.00000 -0.00000 0.00000 -0.00000 -0.00600 D85 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D86 -3.13806 -0.00000 -0.00000 -0.00000 -0.00000 -3.13806 D87 -3.14111 0.00000 0.00000 -0.00000 0.00000 -3.14111 D88 0.00025 0.00000 -0.00000 -0.00000 -0.00000 0.00025 D89 -3.05521 -0.00000 -0.00003 -0.00000 -0.00003 -3.05524 D90 0.08624 -0.00000 -0.00003 -0.00000 -0.00003 0.08621 D91 0.08979 -0.00000 -0.00003 -0.00000 -0.00003 0.08976 D92 -3.05194 -0.00000 -0.00003 -0.00000 -0.00003 -3.05197 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D95 -0.00295 0.00000 -0.00000 0.00000 0.00000 -0.00295 D96 3.13802 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 -0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 -0.00000 0.00000 -0.00000 3.14078 D123 -3.14156 0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.836016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573179 2.602392 2 9 0 -3.555964 -0.942252 1.735048 3 9 0 -6.925344 -0.954851 -1.503795 4 8 0 -0.782271 0.312669 -1.216041 5 7 0 -2.180270 1.986194 0.808033 6 7 0 1.562382 -1.045280 0.237844 7 7 0 -1.971431 2.726863 -0.301247 8 7 0 -3.793160 3.458436 0.801919 9 7 0 8.655568 0.780439 -1.744292 10 6 0 -1.502347 -0.185907 -0.116571 11 6 0 -0.864624 -1.548215 0.272392 12 6 0 -1.373793 0.812790 1.053168 13 6 0 -2.968284 -0.396086 -0.486350 14 6 0 -0.773474 -2.475662 -0.936034 15 6 0 0.490709 -1.367172 0.889012 16 6 0 -3.929218 -0.766693 0.446884 17 6 0 -3.407850 -0.222486 -1.795840 18 6 0 2.654873 -0.936548 1.066533 19 6 0 -5.260995 -0.960851 0.140632 20 6 0 -4.735428 -0.407300 -2.156518 21 6 0 -3.275402 2.425748 1.441458 22 6 0 2.395060 -1.185986 2.386777 23 6 0 -5.638980 -0.773567 -1.176839 24 6 0 3.951075 -0.572954 0.484815 25 6 0 -2.963667 3.596881 -0.256589 26 6 0 5.120254 -0.544704 1.252206 27 6 0 4.025831 -0.245069 -0.872685 28 6 0 6.330429 -0.196282 0.684970 29 6 0 5.231497 0.104053 -1.451116 30 6 0 6.392593 0.130823 -0.673644 31 6 0 7.641059 0.489404 -1.264455 32 1 0 -1.520560 -1.988216 1.024423 33 1 0 -0.330043 1.111104 1.134364 34 1 0 -1.696946 0.379139 1.994457 35 1 0 -0.096417 -2.052522 -1.673589 36 1 0 -1.753606 -2.609450 -1.390731 37 1 0 -0.395711 -3.450317 -0.632503 38 1 0 -1.018348 1.250849 -1.305932 39 1 0 -2.679194 0.058486 -2.541334 40 1 0 -5.972367 -1.243632 0.900852 41 1 0 -5.069650 -0.271760 -3.174078 42 1 0 -3.644154 1.973917 2.347046 43 1 0 3.069483 -1.163979 3.225227 44 1 0 -3.084408 4.355383 -1.011591 45 1 0 5.089831 -0.802553 2.301307 46 1 0 3.122171 -0.267587 -1.463120 47 1 0 7.229053 -0.178227 1.284227 48 1 0 5.281133 0.356925 -2.500310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523471 4.239944 6.279073 0.000000 5 N 4.942819 3.365664 6.042352 2.975224 0.000000 6 N 2.557727 5.333827 8.665043 3.074932 4.849989 7 N 5.855503 4.485493 6.288274 2.842408 1.350076 8 N 7.009357 4.504780 5.882516 4.799319 2.183792 9 N 9.330047 12.813859 15.679091 9.464178 11.197481 10 C 3.789015 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122478 6.343441 2.384346 3.809184 12 C 3.545653 2.882188 6.362573 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411107 2.823412 14 C 3.953875 4.150696 6.362446 2.802369 4.992896 15 C 1.743993 4.155947 7.803421 2.978858 4.287861 16 C 5.207841 1.352592 3.580129 3.719357 3.281408 17 C 6.196309 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246715 9.919046 4.310991 5.655780 19 C 6.517454 2.334446 2.339707 4.849885 4.315248 20 C 7.349438 4.101414 2.349807 4.126779 4.587615 21 C 5.786428 3.392394 5.781439 4.212256 1.339309 22 C 1.710950 5.991564 10.102470 5.032067 5.786950 23 C 7.459577 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619390 11.063313 5.107034 6.651849 25 C 6.974166 4.992110 6.161872 4.057719 2.083613 26 C 4.695260 8.698733 12.363664 6.455009 7.739534 27 C 4.961882 8.047978 10.992284 4.852505 6.805808 28 C 6.066075 9.969950 13.456658 7.379931 8.786941 29 C 6.276552 9.405630 12.202984 6.021975 7.973738 30 C 6.749781 10.292088 13.387878 7.197634 8.895602 31 C 8.172932 11.679896 14.639783 8.425323 10.148599 32 H 2.789928 2.396226 6.055693 3.295273 4.034598 33 H 3.242042 3.870873 7.397705 2.523175 2.072586 34 H 3.183087 2.295499 6.430664 3.338914 2.055196 35 H 4.383785 4.981964 6.918667 2.504770 5.178041 36 H 4.821769 3.974737 5.431146 3.084281 5.112392 37 H 3.909441 4.677915 7.044332 3.827533 5.900462 38 H 5.133296 4.527333 6.308475 0.971594 2.521833 39 H 6.389700 4.478577 4.486996 2.327945 3.896568 40 H 6.934935 2.574047 2.602669 5.817251 4.982007 41 H 8.297134 5.180765 2.588447 4.749430 5.413324 42 H 5.647110 2.981000 5.845756 4.862685 2.124070 43 H 2.443400 6.794582 11.059112 6.061465 6.582273 44 H 7.928050 5.985928 6.572187 4.656734 3.121146 45 H 4.425356 8.665445 12.604222 6.935203 7.928514 46 H 4.888331 7.435116 10.071075 3.955049 6.193024 47 H 6.764523 10.821440 14.447255 8.406761 9.666790 48 H 7.096621 9.885363 12.317137 6.198078 8.322991 6 7 8 9 10 6 N 0.000000 7 N 5.196876 0.000000 8 N 7.020218 2.251859 0.000000 9 N 7.587845 10.899727 12.985595 0.000000 10 C 3.202607 2.956075 4.401441 10.332789 0.000000 11 C 2.478809 4.453131 5.824369 10.006183 1.553662 12 C 3.569076 2.419770 3.593870 10.412248 1.543442 13 C 4.633880 3.283412 4.146974 11.750769 1.526396 14 C 2.979968 5.376275 6.881315 10.008112 2.538849 15 C 1.294650 4.923411 6.453341 8.843724 2.525640 16 C 5.502634 4.074011 4.242201 12.867467 2.558222 17 C 5.432869 3.604964 4.521725 12.105146 2.540123 18 C 1.375530 6.057565 7.807882 6.845226 4.386989 19 C 6.824592 4.961424 4.703396 14.151175 3.846314 20 C 6.767747 4.572164 4.958239 13.449886 3.829258 21 C 6.074609 2.197278 1.320427 12.458093 3.520216 22 C 2.308910 6.449969 7.897878 7.754130 4.738848 23 C 7.344029 5.144957 5.023184 14.389963 4.310597 24 C 2.447435 6.825156 8.736465 5.378926 5.500116 25 C 6.502249 1.320401 1.351911 12.047914 4.057653 26 C 3.733358 7.962937 9.781454 4.820109 6.772085 27 C 2.818189 6.717594 8.812312 4.821393 5.579960 28 C 4.863640 8.856539 10.763721 3.501652 7.873687 29 C 4.199518 7.751355 9.887997 3.502529 6.870934 30 C 5.054202 8.765557 10.816646 2.586377 7.920904 31 C 6.446896 9.916348 11.992764 1.159385 9.239889 32 H 3.318489 4.918604 5.905949 10.903431 2.133194 33 H 3.005831 2.714002 4.196863 9.441250 2.149738 34 H 3.967099 3.295058 3.911308 11.014256 2.193989 35 H 2.723917 5.314275 7.082704 9.199343 2.808058 36 H 4.011815 5.450749 6.766589 10.952957 2.749577 37 H 3.221154 6.383587 7.831417 10.052911 3.485283 38 H 3.783599 2.023951 4.125052 9.695261 1.926941 39 H 5.189711 3.555159 4.896725 11.385662 2.706321 40 H 7.566464 5.763451 5.183452 15.002338 4.704787 41 H 7.498227 5.181106 5.599316 13.839546 4.699082 42 H 6.377484 3.221550 2.147886 13.017166 3.914280 43 H 3.348119 7.279113 8.621775 7.725363 5.746814 44 H 7.233320 2.096517 2.143750 12.294068 4.891554 45 H 4.093860 8.312129 9.965526 5.620251 7.048630 46 H 2.435370 6.021749 8.175295 5.638785 4.817264 47 H 5.827337 9.777637 11.616674 3.482228 8.843056 48 H 4.826259 7.940539 10.142330 3.483926 7.210581 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056803 0.000000 15 C 1.499975 2.873248 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846005 4.482388 17 C 3.535978 3.650483 1.392163 3.571555 4.870061 18 C 3.659461 4.392096 5.858621 4.258252 2.213720 19 C 4.437391 4.369081 2.443070 4.857130 5.814402 20 C 4.710034 4.805340 2.431540 4.633010 6.124469 21 C 4.792802 2.523592 3.431256 5.994659 5.373549 22 C 3.902226 4.469661 6.135492 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160258 6.495629 24 C 4.918049 5.531503 6.989418 5.287767 3.573274 25 C 5.581919 3.463282 3.999575 6.491100 6.155237 26 C 6.147018 6.637398 8.274607 6.576704 4.716042 27 C 5.189021 5.829572 7.006404 5.292720 4.106066 28 C 7.332580 7.778742 9.374326 7.634702 5.959442 29 C 6.546996 7.099549 8.271476 6.555907 5.487784 30 C 7.508751 7.985218 9.377565 7.629884 6.286344 31 C 8.880339 9.313619 10.674628 8.927701 7.694920 32 H 1.090598 2.804996 2.629300 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165102 2.622153 34 H 2.715320 1.085590 2.893386 4.194099 3.009559 35 H 2.152047 4.156549 3.521496 1.086941 2.716863 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752822 3.734845 39 H 3.713652 3.897883 2.124422 3.553965 4.883448 40 H 5.155267 5.039738 3.415726 5.649827 6.464268 41 H 5.584778 5.718848 3.413953 5.321951 6.973251 42 H 4.943217 2.859524 3.755243 6.230423 5.512335 43 H 4.933971 5.326177 7.128822 5.814201 3.485580 44 H 6.436500 4.442905 4.781822 7.211748 7.010093 45 H 6.334669 6.778319 8.536361 6.903479 4.844099 46 H 4.532830 5.264277 6.169622 4.508821 3.696783 47 H 8.270930 8.662821 10.352202 8.616740 6.853836 48 H 7.006266 7.557980 8.525018 6.865040 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615366 6.742379 0.000000 19 C 1.380260 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407100 4.184589 6.827427 4.135672 4.806586 22 C 6.628384 7.217782 1.368491 7.981919 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882765 7.712197 1.466539 9.226655 9.080717 25 C 4.524151 4.141758 7.339661 5.119416 4.773084 26 C 9.087946 9.062173 2.503222 10.448881 10.429418 27 C 8.080603 7.490817 2.473507 9.369327 8.856309 28 C 10.278249 10.049338 3.768726 11.629359 11.426801 29 C 9.395706 8.652386 3.749720 10.665837 10.004932 30 C 10.421175 9.870807 4.258878 11.732898 11.239277 31 C 11.763408 11.084563 5.685850 13.059116 12.440952 32 H 2.761757 3.825382 4.306044 3.978369 4.790936 33 H 4.117379 4.453925 3.620388 5.440109 5.704636 34 H 2.948042 4.201844 4.640086 4.234937 5.203985 35 H 4.565098 3.785441 4.040206 5.581756 4.945745 36 H 3.392030 2.932274 5.317089 4.167100 3.785123 37 H 4.566463 4.565657 4.302536 5.519617 5.515045 38 H 3.951709 2.849640 4.889360 4.998421 4.158081 39 H 3.342594 1.079652 6.516062 3.859753 2.143161 40 H 2.146629 3.858968 8.634293 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347061 4.695053 7.056080 4.011895 5.209910 43 H 7.540480 8.249446 2.209884 8.885542 9.510646 44 H 5.392265 4.655808 8.078520 5.858967 5.169127 45 H 9.207790 9.451649 2.733430 10.575120 10.796487 46 H 7.322521 6.538648 2.658010 8.563300 7.889372 47 H 11.205108 11.073955 4.641720 12.566687 12.451507 48 H 9.735452 8.736728 4.614400 10.947492 10.051554 21 22 23 24 25 21 C 0.000000 22 C 6.789137 0.000000 23 C 4.762100 8.798593 0.000000 24 C 7.882217 2.532677 9.735013 0.000000 25 C 2.086167 7.653702 5.206243 8.108690 0.000000 26 C 8.907662 3.020791 11.032396 1.398810 9.207550 27 C 8.111505 3.764151 9.684027 1.398536 7.999577 28 C 9.985955 4.400318 12.127091 2.417286 10.082403 29 C 9.280333 4.943582 10.909294 2.417778 8.988184 30 C 10.159254 5.203886 12.076003 2.792551 9.986345 31 C 11.412296 6.607491 13.340247 4.219541 11.096505 32 H 4.768278 4.222755 4.825175 5.677405 5.909049 33 H 3.240020 3.777744 6.089208 4.646067 3.879408 34 H 2.643093 4.398640 5.188977 5.923313 4.126216 35 H 6.313823 4.841995 5.709858 4.819753 6.491900 36 H 5.974142 5.788544 4.302597 6.341007 6.424101 37 H 6.864552 4.693788 5.912120 5.331244 7.509908 38 H 3.744707 5.587988 5.046302 5.588219 3.223237 39 H 4.671405 7.182133 3.363702 7.315515 4.221519 40 H 4.585873 8.498537 2.156133 9.954778 5.815713 41 H 5.639064 9.353118 2.136565 9.739184 5.283303 42 H 1.077135 6.816059 4.893440 8.224473 3.142609 43 H 7.505034 1.076257 9.765651 2.938771 8.437282 44 H 3.126886 8.501779 5.732301 8.719275 1.077002 45 H 9.007684 2.723255 11.278551 2.156183 9.526630 46 H 7.524597 4.024159 8.780418 2.138874 7.309395 47 H 10.823538 5.059515 13.114783 3.397059 10.978028 48 H 9.645302 5.881634 11.057958 3.397750 9.138289 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115556 8.060042 7.489737 8.366107 33 H 5.697485 4.984084 6.802434 6.215271 7.030197 34 H 6.919439 6.431198 8.153810 7.742801 8.521799 35 H 6.168262 4.571790 7.093150 5.752128 6.919114 36 H 7.648415 6.265825 8.688127 7.493892 8.624608 37 H 6.513109 5.466382 7.587189 6.705903 7.675111 38 H 6.888434 5.279130 7.749994 6.355846 7.521721 39 H 8.694031 6.916205 9.573257 7.985592 9.262333 40 H 11.120171 10.203260 12.349184 11.527124 12.540351 41 H 11.113085 9.382158 12.035770 10.451003 11.738708 42 H 9.184606 8.609253 10.342368 9.833596 10.642267 43 H 2.912383 4.307190 4.245364 5.305695 5.284010 44 H 9.821004 8.469885 10.594109 9.349934 10.381457 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140646 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347413 3.321928 0.000000 34 H 9.890955 2.564459 1.773120 0.000000 35 H 8.154588 3.051489 4.236474 4.682865 0.000000 36 H 9.893360 2.504638 4.716478 4.516013 1.771004 37 H 8.972760 2.479602 4.892106 4.822745 1.768409 38 H 8.692919 4.021730 2.539357 3.480365 3.449258 39 H 10.407868 4.271540 4.487457 4.651992 3.446748 40 H 13.893068 4.515337 6.118426 4.701977 6.465975 41 H 12.875875 5.759312 6.552775 6.205849 5.491414 42 H 11.941639 4.685881 3.632957 2.541507 6.705531 43 H 6.617418 5.156685 4.593963 5.158958 5.900071 44 H 11.403744 6.843408 4.766235 5.174157 7.101238 45 H 4.570839 6.836190 5.865055 6.895715 6.652773 46 H 4.586158 5.541064 4.534920 5.966320 3.686408 47 H 2.666694 8.938640 7.669731 8.971540 8.119370 48 H 2.667234 8.011645 6.727922 8.300422 5.950374 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930611 4.789796 0.000000 39 H 3.049342 4.601047 2.388798 0.000000 40 H 4.991468 6.190294 5.969476 4.938538 0.000000 41 H 4.431848 6.197463 4.713954 2.494737 4.285381 42 H 6.209058 6.989450 4.556526 5.338191 4.226662 43 H 6.830714 5.667186 6.563014 8.233768 9.336173 44 H 7.100964 8.264488 3.740772 4.579043 6.583823 45 H 7.983023 6.760848 7.385017 9.195124 11.159214 46 H 5.409507 4.816138 4.412964 5.909713 9.447310 47 H 9.682686 8.515718 8.761895 10.623761 13.249889 48 H 7.714798 7.085926 6.473724 7.966024 11.864694 41 42 43 44 45 41 H 0.000000 42 H 6.128451 0.000000 43 H 10.391952 7.462608 0.000000 44 H 5.479780 4.155134 9.288938 0.000000 45 H 11.553209 9.164789 2.250791 10.217523 0.000000 46 H 8.368592 8.082380 4.773562 7.752249 4.281213 47 H 13.082176 11.134987 4.694807 11.497473 2.449593 48 H 10.391724 10.284565 6.323474 9.390752 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1214588632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0816362814 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3107. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3001 275. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3107. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3403 3107. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000646 -0.000003363 -0.000002098 2 9 0.000000375 -0.000003612 -0.000000992 3 9 0.000000174 -0.000000256 -0.000000801 4 8 -0.000000226 0.000001449 0.000000627 5 7 -0.000000592 -0.000001822 0.000002915 6 7 0.000000309 0.000000182 -0.000001387 7 7 -0.000001068 -0.000000277 0.000004138 8 7 -0.000001251 -0.000002309 0.000005122 9 7 -0.000000363 0.000005349 0.000000721 10 6 -0.000000005 -0.000000332 -0.000000035 11 6 0.000000518 -0.000000681 -0.000001932 12 6 -0.000000265 -0.000001886 0.000001349 13 6 0.000000042 -0.000000343 -0.000000260 14 6 0.000000739 0.000001029 -0.000003246 15 6 0.000000447 -0.000001075 -0.000001799 16 6 0.000000319 -0.000001937 -0.000000706 17 6 -0.000000050 0.000001338 0.000000059 18 6 0.000000380 -0.000000583 -0.000001274 19 6 0.000000298 -0.000001978 -0.000000867 20 6 0.000000012 0.000001402 -0.000000165 21 6 -0.000000695 -0.000003200 0.000003720 22 6 0.000000505 -0.000002506 -0.000001666 23 6 0.000000164 -0.000000264 -0.000000639 24 6 0.000000175 0.000000652 -0.000000878 25 6 -0.000001136 -0.000000687 0.000005263 26 6 0.000000242 -0.000000009 -0.000000917 27 6 0.000000020 0.000002574 -0.000000441 28 6 0.000000078 0.000001188 -0.000000532 29 6 -0.000000119 0.000003779 0.000000009 30 6 -0.000000094 0.000003090 -0.000000044 31 6 -0.000000380 0.000004295 0.000000434 32 1 0.000000703 -0.000001934 -0.000002546 33 1 -0.000000363 -0.000001695 0.000001704 34 1 -0.000000049 -0.000003346 0.000000765 35 1 0.000000568 0.000002290 -0.000002712 36 1 0.000000771 0.000001336 -0.000003382 37 1 0.000001094 0.000000740 -0.000004631 38 1 -0.000000518 0.000001447 0.000001930 39 1 -0.000000207 0.000002617 0.000000383 40 1 0.000000427 -0.000003270 -0.000001238 41 1 -0.000000127 0.000002692 0.000000052 42 1 -0.000000589 -0.000004500 0.000003126 43 1 0.000000543 -0.000003447 -0.000001648 44 1 -0.000001574 0.000000371 0.000006365 45 1 0.000000366 -0.000001487 -0.000001257 46 1 -0.000000029 0.000003083 -0.000000410 47 1 0.000000084 0.000000647 -0.000000523 48 1 -0.000000301 0.000005247 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006365 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000017 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 19 107 DE= 3.05D-11 DEPred=-1.84D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00132 0.00228 0.00319 0.00347 0.00640 Eigenvalues --- 0.00785 0.00996 0.01355 0.01514 0.01605 Eigenvalues --- 0.01853 0.01902 0.01949 0.02119 0.02124 Eigenvalues --- 0.02180 0.02187 0.02203 0.02229 0.02237 Eigenvalues --- 0.02242 0.02247 0.02256 0.02286 0.02312 Eigenvalues --- 0.02317 0.02320 0.02331 0.02338 0.02471 Eigenvalues --- 0.02532 0.02562 0.03236 0.03288 0.04049 Eigenvalues --- 0.04782 0.04937 0.05284 0.05587 0.05676 Eigenvalues --- 0.05730 0.05758 0.05999 0.06569 0.06630 Eigenvalues --- 0.07836 0.08250 0.08689 0.09329 0.12366 Eigenvalues --- 0.14548 0.15356 0.15532 0.15860 0.15994 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16024 Eigenvalues --- 0.16033 0.16064 0.16140 0.16671 0.17487 Eigenvalues --- 0.18521 0.19754 0.20998 0.21953 0.22248 Eigenvalues --- 0.22744 0.23074 0.23263 0.23894 0.24098 Eigenvalues --- 0.24404 0.24680 0.24895 0.24975 0.25067 Eigenvalues --- 0.25238 0.25915 0.25988 0.27340 0.27979 Eigenvalues --- 0.29106 0.29625 0.29793 0.31867 0.32370 Eigenvalues --- 0.33118 0.33339 0.34152 0.34934 0.34967 Eigenvalues --- 0.35053 0.35074 0.35422 0.35437 0.35934 Eigenvalues --- 0.35947 0.35985 0.36005 0.36054 0.36129 Eigenvalues --- 0.36158 0.36269 0.36520 0.36582 0.36678 Eigenvalues --- 0.37500 0.41791 0.42870 0.43046 0.43435 Eigenvalues --- 0.43581 0.45138 0.46071 0.46520 0.46822 Eigenvalues --- 0.47248 0.47486 0.48041 0.48173 0.48523 Eigenvalues --- 0.48964 0.49559 0.50043 0.52261 0.52837 Eigenvalues --- 0.53563 0.53993 0.56536 0.57063 0.62472 Eigenvalues --- 0.64929 0.65617 1.29201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.00742288D-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= 1.31857914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 0.00000 0.00000 -0.00000 -0.00000 1.92979 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88989 0.00000 0.00000 0.00000 0.00000 1.88989 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 -0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 -0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 -0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 -0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 -0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A68 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10048 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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=-4.510944D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573178 2.602394 2 9 0 -3.555965 -0.942250 1.735049 3 9 0 -6.925343 -0.954853 -1.503795 4 8 0 -0.782270 0.312667 -1.216041 5 7 0 -2.180269 1.986195 0.808030 6 7 0 1.562382 -1.045280 0.237846 7 7 0 -1.971430 2.726863 -0.301250 8 7 0 -3.793160 3.458436 0.801913 9 7 0 8.655566 0.780442 -1.744293 10 6 0 -1.502346 -0.185908 -0.116570 11 6 0 -0.864624 -1.548215 0.272395 12 6 0 -1.373793 0.812791 1.053168 13 6 0 -2.968284 -0.396087 -0.486350 14 6 0 -0.773474 -2.475664 -0.936030 15 6 0 0.490709 -1.367172 0.889014 16 6 0 -3.929218 -0.766693 0.446885 17 6 0 -3.407849 -0.222488 -1.795839 18 6 0 2.654873 -0.936548 1.066534 19 6 0 -5.260995 -0.960851 0.140632 20 6 0 -4.735427 -0.407302 -2.156518 21 6 0 -3.275402 2.425750 1.441453 22 6 0 2.395061 -1.185986 2.386778 23 6 0 -5.638979 -0.773568 -1.176839 24 6 0 3.951075 -0.572954 0.484815 25 6 0 -2.963666 3.596881 -0.256594 26 6 0 5.120257 -0.544717 1.252203 27 6 0 4.025827 -0.245056 -0.872682 28 6 0 6.330431 -0.196293 0.684967 29 6 0 5.231493 0.104066 -1.451113 30 6 0 6.392591 0.130825 -0.673644 31 6 0 7.641057 0.489407 -1.264456 32 1 0 -1.520560 -1.988215 1.024426 33 1 0 -0.330044 1.111105 1.134364 34 1 0 -1.696947 0.379141 1.994457 35 1 0 -0.096417 -2.052524 -1.673586 36 1 0 -1.753607 -2.609452 -1.390727 37 1 0 -0.395711 -3.450318 -0.632498 38 1 0 -1.018347 1.250847 -1.305932 39 1 0 -2.679192 0.058484 -2.541334 40 1 0 -5.972368 -1.243631 0.900853 41 1 0 -5.069649 -0.271763 -3.174078 42 1 0 -3.644156 1.973919 2.347042 43 1 0 3.069484 -1.163978 3.225228 44 1 0 -3.084406 4.355382 -1.011597 45 1 0 5.089836 -0.802576 2.301301 46 1 0 3.122166 -0.267565 -1.463114 47 1 0 7.229057 -0.178248 1.284221 48 1 0 5.281127 0.356949 -2.500305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430259 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523472 4.239944 6.279073 0.000000 5 N 4.942821 3.365664 6.042353 2.975224 0.000000 6 N 2.557727 5.333827 8.665043 3.074931 4.849989 7 N 5.855505 4.485494 6.288275 2.842407 1.350076 8 N 7.009360 4.504781 5.882515 4.799318 2.183792 9 N 9.330046 12.813859 15.679088 9.464175 11.197478 10 C 3.789016 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122478 6.343441 2.384346 3.809184 12 C 3.545655 2.882188 6.362573 2.397776 1.444774 13 C 4.969490 2.361838 4.123801 2.411107 2.823412 14 C 3.953874 4.150696 6.362446 2.802369 4.992895 15 C 1.743993 4.155948 7.803421 2.978858 4.287861 16 C 5.207843 1.352592 3.580129 3.719357 3.281408 17 C 6.196310 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246715 9.919046 4.310991 5.655781 19 C 6.517455 2.334446 2.339707 4.849885 4.315249 20 C 7.349439 4.101414 2.349807 4.126779 4.587615 21 C 5.786431 3.392394 5.781438 4.212256 1.339309 22 C 1.710950 5.991566 10.102470 5.032067 5.786953 23 C 7.459579 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619390 11.063312 5.107033 6.651848 25 C 6.974168 4.992111 6.161873 4.057718 2.083613 26 C 4.695260 8.698735 12.363665 6.455011 7.739540 27 C 4.961882 8.047976 10.992281 4.852500 6.805800 28 C 6.066075 9.969952 13.456658 7.379932 8.786946 29 C 6.276551 9.405627 12.202981 6.021970 7.973729 30 C 6.749781 10.292087 13.387876 7.197632 8.895600 31 C 8.172932 11.679896 14.639781 8.425320 10.148597 32 H 2.789928 2.396226 6.055693 3.295273 4.034598 33 H 3.242044 3.870873 7.397705 2.523175 2.072586 34 H 3.183090 2.295499 6.430664 3.338914 2.055196 35 H 4.383785 4.981964 6.918666 2.504770 5.178041 36 H 4.821768 3.974737 5.431146 3.084281 5.112391 37 H 3.909440 4.677915 7.044331 3.827533 5.900462 38 H 5.133297 4.527333 6.308476 0.971594 2.521832 39 H 6.389700 4.478577 4.486996 2.327945 3.896567 40 H 6.934937 2.574047 2.602669 5.817251 4.982008 41 H 8.297135 5.180765 2.588447 4.749430 5.413324 42 H 5.647113 2.981000 5.845754 4.862685 2.124070 43 H 2.443400 6.794584 11.059113 6.061466 6.582276 44 H 7.928051 5.985929 6.572188 4.656733 3.121146 45 H 4.425356 8.665449 12.604224 6.935206 7.928526 46 H 4.888330 7.435111 10.071070 3.955040 6.193008 47 H 6.764524 10.821444 14.447256 8.406764 9.666799 48 H 7.096621 9.885359 12.317133 6.198071 8.322977 6 7 8 9 10 6 N 0.000000 7 N 5.196875 0.000000 8 N 7.020218 2.251859 0.000000 9 N 7.587845 10.899723 12.985591 0.000000 10 C 3.202607 2.956075 4.401441 10.332787 0.000000 11 C 2.478809 4.453131 5.824369 10.006182 1.553662 12 C 3.569076 2.419770 3.593870 10.412246 1.543442 13 C 4.633880 3.283412 4.146974 11.750767 1.526396 14 C 2.979968 5.376274 6.881315 10.008112 2.538849 15 C 1.294650 4.923411 6.453341 8.843723 2.525640 16 C 5.502634 4.074011 4.242201 12.867465 2.558222 17 C 5.432868 3.604964 4.521724 12.105144 2.540123 18 C 1.375530 6.057565 7.807883 6.845226 4.386989 19 C 6.824592 4.961424 4.703396 14.151173 3.846314 20 C 6.767747 4.572165 4.958237 13.449883 3.829258 21 C 6.074609 2.197278 1.320427 12.458090 3.520216 22 C 2.308910 6.449970 7.897881 7.754129 4.738849 23 C 7.344029 5.144958 5.023183 14.389960 4.310597 24 C 2.447435 6.825155 8.736465 5.378926 5.500115 25 C 6.502248 1.320401 1.351911 12.047909 4.057653 26 C 3.733357 7.962943 9.781461 4.820109 6.772087 27 C 2.818190 6.717583 8.812303 4.821393 5.579956 28 C 4.863639 8.856543 10.763727 3.501652 7.873689 29 C 4.199519 7.751345 9.887987 3.502529 6.870930 30 C 5.054202 8.765554 10.816644 2.586377 7.920902 31 C 6.446895 9.916343 11.992761 1.159385 9.239887 32 H 3.318489 4.918604 5.905949 10.903431 2.133194 33 H 3.005831 2.714002 4.196863 9.441249 2.149738 34 H 3.967100 3.295058 3.911308 11.014255 2.193989 35 H 2.723917 5.314274 7.082703 9.199343 2.808058 36 H 4.011815 5.450749 6.766588 10.952957 2.749577 37 H 3.221154 6.383587 7.831416 10.052912 3.485283 38 H 3.783598 2.023950 4.125051 9.695258 1.926941 39 H 5.189710 3.555158 4.896724 11.385659 2.706321 40 H 7.566464 5.763452 5.183452 15.002337 4.704787 41 H 7.498226 5.181106 5.599314 13.839543 4.699082 42 H 6.377485 3.221550 2.147887 13.017164 3.914280 43 H 3.348119 7.279114 8.621778 7.725362 5.746814 44 H 7.233318 2.096517 2.143750 12.294062 4.891554 45 H 4.093859 8.312140 9.965540 5.620250 7.048634 46 H 2.435371 6.021731 8.175278 5.638785 4.817257 47 H 5.827337 9.777645 11.616684 3.482228 8.843058 48 H 4.826259 7.940523 10.142314 3.483926 7.210575 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873248 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846005 4.482389 17 C 3.535978 3.650483 1.392163 3.571555 4.870061 18 C 3.659461 4.392097 5.858621 4.258252 2.213720 19 C 4.437391 4.369081 2.443070 4.857129 5.814402 20 C 4.710034 4.805340 2.431539 4.633010 6.124469 21 C 4.792802 2.523592 3.431255 5.994658 5.373550 22 C 3.902226 4.469663 6.135493 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160257 6.495629 24 C 4.918049 5.531503 6.989418 5.287766 3.573274 25 C 5.581919 3.463282 3.999575 6.491099 6.155237 26 C 6.147018 6.637404 8.274608 6.576701 4.716042 27 C 5.189021 5.829566 7.006401 5.292723 4.106066 28 C 7.332580 7.778746 9.374326 7.634699 5.959442 29 C 6.546996 7.099544 8.271473 6.555910 5.487784 30 C 7.508751 7.985217 9.377563 7.629884 6.286343 31 C 8.880339 9.313618 10.674627 8.927701 7.694920 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165102 2.622154 34 H 2.715320 1.085590 2.893386 4.194100 3.009560 35 H 2.152047 4.156549 3.521495 1.086941 2.716863 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752822 3.734845 39 H 3.713652 3.897883 2.124422 3.553965 4.883448 40 H 5.155267 5.039738 3.415726 5.649826 6.464268 41 H 5.584778 5.718847 3.413953 5.321950 6.973251 42 H 4.943217 2.859524 3.755242 6.230423 5.512335 43 H 4.933971 5.326179 7.128823 5.814200 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010092 45 H 6.334669 6.778329 8.536364 6.903473 4.844098 46 H 4.532830 5.264266 6.169616 4.508828 3.696783 47 H 8.270929 8.662827 10.352204 8.616736 6.853836 48 H 7.006266 7.557971 8.525013 6.865045 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615366 6.742378 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407100 4.184587 6.827428 4.135672 4.806584 22 C 6.628385 7.217782 1.368491 7.981920 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882765 7.712196 1.466539 9.226654 9.080716 25 C 4.524151 4.141757 7.339661 5.119417 4.773084 26 C 9.087948 9.062173 2.503222 10.448883 10.429419 27 C 8.080600 7.490813 2.473506 9.369324 8.856305 28 C 10.278251 10.049338 3.768726 11.629360 11.426801 29 C 9.395703 8.652382 3.749720 10.665834 10.004929 30 C 10.421174 9.870805 4.258878 11.732897 11.239275 31 C 11.763406 11.084561 5.685850 13.059114 12.440949 32 H 2.761758 3.825382 4.306044 3.978370 4.790936 33 H 4.117379 4.453925 3.620389 5.440109 5.704636 34 H 2.948042 4.201844 4.640088 4.234937 5.203984 35 H 4.565098 3.785440 4.040205 5.581756 4.945745 36 H 3.392029 2.932274 5.317089 4.167100 3.785123 37 H 4.566463 4.565657 4.302536 5.519616 5.515045 38 H 3.951709 2.849640 4.889360 4.998422 4.158081 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634294 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347060 4.695052 7.056082 4.011893 5.209908 43 H 7.540482 8.249447 2.209884 8.885544 9.510647 44 H 5.392266 4.655808 8.078520 5.858968 5.169127 45 H 9.207794 9.451651 2.733430 10.575123 10.796489 46 H 7.322516 6.538642 2.658010 8.563296 7.889367 47 H 11.205110 11.073956 4.641720 12.566689 12.451507 48 H 9.735448 8.736723 4.614400 10.947487 10.051548 21 22 23 24 25 21 C 0.000000 22 C 6.789140 0.000000 23 C 4.762099 8.798594 0.000000 24 C 7.882217 2.532677 9.735013 0.000000 25 C 2.086167 7.653703 5.206244 8.108689 0.000000 26 C 8.907669 3.020792 11.032397 1.398810 9.207557 27 C 8.111497 3.764151 9.684024 1.398536 7.999566 28 C 9.985961 4.400318 12.127091 2.417286 10.082407 29 C 9.280324 4.943582 10.909291 2.417778 8.988173 30 C 10.159253 5.203886 12.076002 2.792550 9.986341 31 C 11.412293 6.607490 13.340245 4.219541 11.096500 32 H 4.768278 4.222755 4.825175 5.677405 5.909049 33 H 3.240020 3.777746 6.089208 4.646067 3.879408 34 H 2.643093 4.398643 5.188977 5.923314 4.126216 35 H 6.313822 4.841994 5.709858 4.819753 6.491899 36 H 5.974141 5.788544 4.302597 6.341007 6.424100 37 H 6.864552 4.693787 5.912120 5.331244 7.509907 38 H 3.744706 5.587989 5.046302 5.588218 3.223236 39 H 4.671404 7.182133 3.363702 7.315513 4.221518 40 H 4.585873 8.498538 2.156134 9.954778 5.815714 41 H 5.639063 9.353118 2.136565 9.739182 5.283302 42 H 1.077135 6.816063 4.893439 8.224474 3.142609 43 H 7.505037 1.076258 9.765652 2.938771 8.437284 44 H 3.126886 8.501780 5.732301 8.719273 1.077002 45 H 9.007698 2.723256 11.278553 2.156183 9.526643 46 H 7.524582 4.024158 8.780413 2.138874 7.309376 47 H 10.823548 5.059515 13.114785 3.397059 10.978037 48 H 9.645288 5.881633 11.057954 3.397750 9.138271 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799707 6.115557 8.060042 7.489737 8.366107 33 H 5.697491 4.984076 6.802439 6.215264 7.030197 34 H 6.919445 6.431194 8.153814 7.742797 8.521799 35 H 6.168259 4.571793 7.093148 5.752131 6.919113 36 H 7.648412 6.265828 8.688124 7.493894 8.624608 37 H 6.513104 5.466388 7.587185 6.705908 7.675111 38 H 6.888437 5.279122 7.749996 6.355839 7.521718 39 H 8.694032 6.916200 9.573257 7.985587 9.262330 40 H 11.120173 10.203258 12.349185 11.527121 12.540350 41 H 11.113085 9.382155 12.035770 10.450999 11.738705 42 H 9.184614 8.609246 10.342374 9.833589 10.642266 43 H 2.912384 4.307189 4.245364 5.305694 5.284010 44 H 9.821010 8.469873 10.594113 9.349922 10.381453 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347412 3.321928 0.000000 34 H 9.890954 2.564459 1.773120 0.000000 35 H 8.154588 3.051489 4.236474 4.682865 0.000000 36 H 9.893360 2.504638 4.716478 4.516013 1.771004 37 H 8.972761 2.479602 4.892106 4.822745 1.768409 38 H 8.692916 4.021730 2.539357 3.480365 3.449258 39 H 10.407865 4.271540 4.487457 4.651992 3.446747 40 H 13.893067 4.515337 6.118426 4.701977 6.465975 41 H 12.875872 5.759313 6.552775 6.205849 5.491413 42 H 11.941638 4.685881 3.632957 2.541507 6.705530 43 H 6.617418 5.156685 4.593964 5.158961 5.900070 44 H 11.403738 6.843408 4.766235 5.174157 7.101237 45 H 4.570839 6.836189 5.865067 6.895725 6.652767 46 H 4.586158 5.541064 4.534906 5.966312 3.686415 47 H 2.666694 8.938639 7.669739 8.971547 8.119366 48 H 2.667234 8.011646 6.727912 8.300415 5.950379 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930612 4.789796 0.000000 39 H 3.049342 4.601047 2.388798 0.000000 40 H 4.991467 6.190293 5.969476 4.938538 0.000000 41 H 4.431847 6.197462 4.713954 2.494737 4.285381 42 H 6.209056 6.989449 4.556526 5.338190 4.226661 43 H 6.830713 5.667185 6.563015 8.233768 9.336174 44 H 7.100963 8.264487 3.740771 4.579042 6.583824 45 H 7.983018 6.760839 7.385024 9.195126 11.159217 46 H 5.409513 4.816150 4.412950 5.909706 9.447306 47 H 9.682683 8.515712 8.761899 10.623762 13.249892 48 H 7.714802 7.085935 6.473712 7.966018 11.864690 41 42 43 44 45 41 H 0.000000 42 H 6.128449 0.000000 43 H 10.391952 7.462612 0.000000 44 H 5.479780 4.155135 9.288939 0.000000 45 H 11.553210 9.164804 2.250793 10.217536 0.000000 46 H 8.368587 8.082367 4.773561 7.752228 4.281213 47 H 13.082177 11.134998 4.694808 11.497482 2.449593 48 H 10.391718 10.284553 6.323473 9.390732 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1215137688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0816911859 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2260. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3400 3113. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2260. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2426 663. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000609 -0.000003375 -0.000002079 2 9 0.000000402 -0.000003633 -0.000000889 3 9 0.000000239 -0.000000248 -0.000000772 4 8 -0.000000215 0.000001415 0.000000619 5 7 -0.000000499 -0.000001825 0.000002791 6 7 0.000000331 0.000000185 -0.000001339 7 7 -0.000001116 -0.000000047 0.000004008 8 7 -0.000001188 -0.000002296 0.000005092 9 7 -0.000000435 0.000005317 0.000000745 10 6 0.000000089 -0.000000353 -0.000000067 11 6 0.000000550 -0.000000662 -0.000001936 12 6 -0.000000209 -0.000002015 0.000001376 13 6 0.000000138 -0.000000287 -0.000000322 14 6 0.000000751 0.000001038 -0.000003251 15 6 0.000000480 -0.000001066 -0.000001828 16 6 0.000000263 -0.000001953 -0.000000633 17 6 -0.000000171 0.000001340 -0.000000078 18 6 0.000000406 -0.000000568 -0.000001337 19 6 0.000000182 -0.000001994 -0.000000924 20 6 0.000000028 0.000001391 -0.000000089 21 6 -0.000000940 -0.000003097 0.000003874 22 6 0.000000521 -0.000002494 -0.000001694 23 6 0.000000173 -0.000000244 -0.000000734 24 6 0.000000180 0.000000653 -0.000000873 25 6 -0.000001052 -0.000000864 0.000005288 26 6 0.000000118 0.000000001 -0.000000945 27 6 -0.000000038 0.000002515 -0.000000337 28 6 0.000000019 0.000001151 -0.000000295 29 6 -0.000000320 0.000003735 -0.000000093 30 6 -0.000000188 0.000003065 -0.000000013 31 6 0.000000028 0.000004419 0.000000259 32 1 0.000000675 -0.000001941 -0.000002523 33 1 -0.000000345 -0.000001685 0.000001698 34 1 -0.000000072 -0.000003361 0.000000798 35 1 0.000000561 0.000002290 -0.000002701 36 1 0.000000755 0.000001333 -0.000003389 37 1 0.000001093 0.000000743 -0.000004629 38 1 -0.000000536 0.000001473 0.000001953 39 1 -0.000000202 0.000002618 0.000000404 40 1 0.000000435 -0.000003275 -0.000001226 41 1 -0.000000117 0.000002692 0.000000087 42 1 -0.000000596 -0.000004521 0.000003149 43 1 0.000000538 -0.000003444 -0.000001643 44 1 -0.000001575 0.000000343 0.000006401 45 1 0.000000377 -0.000001448 -0.000001270 46 1 -0.000000003 0.000003060 -0.000000416 47 1 0.000000139 0.000000684 -0.000000511 48 1 -0.000000265 0.000005234 0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006401 RMS 0.000001917 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 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 19 108 Trust test= 0.00D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00136 0.00219 0.00298 0.00365 0.00641 Eigenvalues --- 0.00791 0.00996 0.01372 0.01512 0.01605 Eigenvalues --- 0.01852 0.01901 0.01950 0.02119 0.02124 Eigenvalues --- 0.02180 0.02187 0.02205 0.02229 0.02237 Eigenvalues --- 0.02242 0.02248 0.02256 0.02286 0.02313 Eigenvalues --- 0.02318 0.02321 0.02330 0.02337 0.02474 Eigenvalues --- 0.02531 0.02562 0.03249 0.03288 0.04053 Eigenvalues --- 0.04740 0.04939 0.05267 0.05597 0.05677 Eigenvalues --- 0.05753 0.05758 0.05999 0.06583 0.06634 Eigenvalues --- 0.07839 0.08248 0.08661 0.09338 0.12422 Eigenvalues --- 0.14593 0.15369 0.15526 0.15886 0.15995 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16025 Eigenvalues --- 0.16033 0.16064 0.16141 0.16673 0.17500 Eigenvalues --- 0.18528 0.19838 0.21014 0.21957 0.22270 Eigenvalues --- 0.22745 0.23101 0.23327 0.23962 0.24132 Eigenvalues --- 0.24398 0.24694 0.24893 0.24979 0.25068 Eigenvalues --- 0.25244 0.25938 0.26007 0.27334 0.28009 Eigenvalues --- 0.29119 0.29708 0.29806 0.31886 0.32353 Eigenvalues --- 0.33116 0.33332 0.34210 0.34949 0.34968 Eigenvalues --- 0.35059 0.35091 0.35437 0.35453 0.35934 Eigenvalues --- 0.35957 0.35991 0.36015 0.36056 0.36124 Eigenvalues --- 0.36167 0.36256 0.36525 0.36579 0.36678 Eigenvalues --- 0.37556 0.41821 0.42859 0.43049 0.43454 Eigenvalues --- 0.43630 0.45111 0.46052 0.46562 0.47050 Eigenvalues --- 0.47249 0.47512 0.48152 0.48172 0.48547 Eigenvalues --- 0.48945 0.49662 0.50093 0.52246 0.52798 Eigenvalues --- 0.53544 0.54045 0.56660 0.57053 0.62506 Eigenvalues --- 0.64864 0.65607 1.29266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.87629809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36230128D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49519 R13 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88989 -0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 -0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 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0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000547 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-4.337547D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573137 2.602386 2 9 0 -3.555966 -0.942307 1.735031 3 9 0 -6.925334 -0.954860 -1.503824 4 8 0 -0.782273 0.312712 -1.216016 5 7 0 -2.180297 1.986191 0.808077 6 7 0 1.562390 -1.045275 0.237833 7 7 0 -1.971442 2.726890 -0.301179 8 7 0 -3.793214 3.458404 0.801956 9 7 0 8.655601 0.780345 -1.744315 10 6 0 -1.502351 -0.185891 -0.116560 11 6 0 -0.864618 -1.548200 0.272381 12 6 0 -1.373815 0.812787 1.053198 13 6 0 -2.968285 -0.396076 -0.486351 14 6 0 -0.773463 -2.475626 -0.936060 15 6 0 0.490714 -1.367156 0.889002 16 6 0 -3.929217 -0.766720 0.446870 17 6 0 -3.407849 -0.222445 -1.795837 18 6 0 2.654879 -0.936530 1.066524 19 6 0 -5.260991 -0.960886 0.140608 20 6 0 -4.735423 -0.407263 -2.156525 21 6 0 -3.275454 2.425711 1.441484 22 6 0 2.395059 -1.185947 2.386771 23 6 0 -5.638974 -0.773569 -1.176859 24 6 0 3.951085 -0.572953 0.484805 25 6 0 -2.963695 3.596889 -0.256527 26 6 0 5.120243 -0.544589 1.252224 27 6 0 4.025868 -0.245203 -0.872726 28 6 0 6.330423 -0.196191 0.684985 29 6 0 5.231540 0.103894 -1.451161 30 6 0 6.392615 0.130776 -0.673661 31 6 0 7.641087 0.489331 -1.264475 32 1 0 -1.520549 -1.988218 1.024406 33 1 0 -0.330068 1.111109 1.134406 34 1 0 -1.696971 0.379118 1.994477 35 1 0 -0.096412 -2.052468 -1.673610 36 1 0 -1.753595 -2.609416 -1.390756 37 1 0 -0.395689 -3.450283 -0.632546 38 1 0 -1.018347 1.250894 -1.305886 39 1 0 -2.679193 0.058557 -2.541321 40 1 0 -5.972362 -1.243696 0.900819 41 1 0 -5.069644 -0.271698 -3.174081 42 1 0 -3.644221 1.973853 2.347053 43 1 0 3.069480 -1.163935 3.225223 44 1 0 -3.084430 4.355407 -1.011514 45 1 0 5.089799 -0.802323 2.301352 46 1 0 3.122226 -0.267806 -1.463184 47 1 0 7.229030 -0.178046 1.284266 48 1 0 5.281197 0.356660 -2.500380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430247 0.000000 3 F 8.720032 4.673648 0.000000 4 O 4.523446 4.239944 6.279074 0.000000 5 N 4.942785 3.365681 6.042354 2.975224 0.000000 6 N 2.557727 5.333833 8.665046 3.074940 4.850018 7 N 5.855461 4.485519 6.288297 2.842412 1.350076 8 N 7.009328 4.504795 5.882490 4.799308 2.183792 9 N 9.330049 12.813889 15.679104 9.464209 11.197565 10 C 3.788996 2.866686 5.650182 1.405675 2.456115 11 C 2.830615 3.122468 6.343441 2.384344 3.809186 12 C 3.545620 2.882193 6.362571 2.397776 1.444775 13 C 4.969478 2.361838 4.123801 2.411107 2.823413 14 C 3.953890 4.150677 6.362438 2.802371 4.992896 15 C 1.743993 4.155946 7.803421 2.978851 4.287865 16 C 5.207833 1.352592 3.580129 3.719357 3.281418 17 C 6.196302 3.606546 3.604776 2.741574 3.628404 18 C 2.534033 6.246721 9.919048 4.310987 5.655795 19 C 6.517450 2.334447 2.339707 4.849886 4.315258 20 C 7.349433 4.101414 2.349807 4.126780 4.587608 21 C 5.786403 3.392404 5.781412 4.212247 1.339310 22 C 1.710950 5.991563 10.102468 5.032047 5.786935 23 C 7.459574 3.584201 1.339588 4.976854 4.849607 24 C 3.972344 7.619403 11.063317 5.107041 6.651884 25 C 6.974128 4.992133 6.161879 4.057714 2.083613 26 C 4.695259 8.698729 12.363659 6.454988 7.739509 27 C 4.961885 8.048016 10.992304 4.852560 6.805932 28 C 6.066075 9.969954 13.456655 7.379921 8.786939 29 C 6.276554 9.405670 12.203005 6.022030 7.973866 30 C 6.749783 10.292112 13.387888 7.197657 8.895669 31 C 8.172934 11.679924 14.639795 8.425351 10.148677 32 H 2.789932 2.396214 6.055698 3.295272 4.034599 33 H 3.241998 3.870876 7.397704 2.523176 2.072584 34 H 3.183062 2.295504 6.430661 3.338915 2.055197 35 H 4.383797 4.981948 6.918653 2.504770 5.178041 36 H 4.821780 3.974713 5.431135 3.084287 5.112391 37 H 3.909468 4.677896 7.044326 3.827533 5.900463 38 H 5.133258 4.527342 6.308489 0.971594 2.521830 39 H 6.389691 4.478577 4.486996 2.327946 3.896555 40 H 6.934932 2.574047 2.602670 5.817252 4.982020 41 H 8.297130 5.180765 2.588447 4.749431 5.413314 42 H 5.647095 2.980998 5.845710 4.862674 2.124070 43 H 2.443398 6.794581 11.059110 6.061444 6.582253 44 H 7.928009 5.985953 6.572203 4.656730 3.121146 45 H 4.425354 8.665424 12.604208 6.935158 7.928428 46 H 4.888336 7.435172 10.071105 3.955149 6.193212 47 H 6.764522 10.821433 14.447246 8.406737 9.666753 48 H 7.096625 9.885417 12.317167 6.198160 8.323170 6 7 8 9 10 6 N 0.000000 7 N 5.196897 0.000000 8 N 7.020246 2.251859 0.000000 9 N 7.587848 10.899804 12.985703 0.000000 10 C 3.202621 2.956082 4.401432 10.332821 0.000000 11 C 2.478809 4.453137 5.824363 10.006185 1.553662 12 C 3.569106 2.419770 3.593870 10.412315 1.543442 13 C 4.633888 3.283428 4.146958 11.750794 1.526396 14 C 2.979956 5.376282 6.881302 10.008090 2.538848 15 C 1.294649 4.923409 6.453343 8.843726 2.525639 16 C 5.502640 4.074036 4.242199 12.867492 2.558221 17 C 5.432876 3.604974 4.521689 12.105166 2.540123 18 C 1.375531 6.057566 7.807902 6.845228 4.386993 19 C 6.824596 4.961451 4.703389 14.151196 3.846313 20 C 6.767752 4.572178 4.958199 13.449902 3.829258 21 C 6.074641 2.197278 1.320426 12.458195 3.520207 22 C 2.308909 6.449938 7.897870 7.754132 4.738838 23 C 7.344033 5.144980 5.023159 14.389980 4.310596 24 C 2.447436 6.825178 8.736508 5.378928 5.500129 25 C 6.502271 1.320400 1.351912 12.048007 4.057651 26 C 3.733362 7.962891 9.781432 4.820110 6.772074 27 C 2.818187 6.717718 8.812452 4.821394 5.580011 28 C 4.863643 8.856517 10.763725 3.501653 7.873686 29 C 4.199518 7.751485 9.888147 3.502530 6.870985 30 C 5.054205 8.765615 10.816730 2.586377 7.920930 31 C 6.446898 9.916417 11.992863 1.159385 9.239919 32 H 3.318487 4.918610 5.905944 10.903430 2.133195 33 H 3.005867 2.713994 4.196867 9.441329 2.149738 34 H 3.967131 3.295058 3.911310 11.014322 2.193990 35 H 2.723908 5.314280 7.082689 9.199323 2.808056 36 H 4.011807 5.450761 6.766570 10.952937 2.749577 37 H 3.221133 6.383594 7.831406 10.052865 3.485283 38 H 3.783605 2.023954 4.125043 9.695303 1.926943 39 H 5.189718 3.555158 4.896683 11.385681 2.706322 40 H 7.566467 5.763481 5.183455 15.002359 4.704786 41 H 7.498230 5.181115 5.599268 13.839558 4.699082 42 H 6.377519 3.221551 2.147887 13.017272 3.914268 43 H 3.348119 7.279075 8.621764 7.725366 5.746802 44 H 7.233338 2.096517 2.143749 12.294161 4.891554 45 H 4.093867 8.312018 9.965435 5.620250 7.048598 46 H 2.435365 6.021953 8.175500 5.638785 4.817346 47 H 5.827341 9.777575 11.616637 3.482229 8.843042 48 H 4.826257 7.940734 10.142542 3.483926 7.210651 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526027 3.889889 3.056798 0.000000 15 C 1.499974 2.873253 3.846981 2.481472 0.000000 16 C 3.167480 3.064728 1.389845 3.845991 4.482388 17 C 3.535983 3.650479 1.392163 3.571559 4.870063 18 C 3.659461 4.392113 5.858624 4.258249 2.213721 19 C 4.437387 4.369082 2.443070 4.857115 5.814402 20 C 4.710038 4.805335 2.431539 4.633011 6.124470 21 C 4.792797 2.523593 3.431237 5.994647 5.373556 22 C 3.902226 4.469650 6.135486 4.769068 2.429543 23 C 5.049240 5.067668 2.784220 5.160250 6.495629 24 C 4.918050 5.531537 6.989428 5.287757 3.573275 25 C 5.581918 3.463281 3.999576 6.491096 6.155235 26 C 6.147022 6.637384 8.274598 6.576721 4.716045 27 C 5.189020 5.829674 7.006442 5.292672 4.106066 28 C 7.332584 7.778747 9.374324 7.634711 5.959445 29 C 6.546996 7.099652 8.271515 6.555861 5.487784 30 C 7.508753 7.985274 9.377585 7.629866 6.286346 31 C 8.880342 9.313683 10.674652 8.927680 7.694922 32 H 1.090598 2.804994 2.629304 2.153865 2.109321 33 H 2.846182 1.088576 3.443639 4.165105 2.622156 34 H 2.715324 1.085590 2.893385 4.194101 3.009571 35 H 2.152047 4.156552 3.521487 1.086941 2.716864 36 H 2.163905 4.222395 2.681845 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727680 38 H 3.217062 2.425607 2.680747 3.752825 3.734834 39 H 3.713660 3.897877 2.124422 3.553978 4.883450 40 H 5.155261 5.039740 3.415726 5.649809 6.464267 41 H 5.584783 5.718841 3.413953 5.321955 6.973253 42 H 4.943209 2.859525 3.755214 6.230406 5.512345 43 H 4.933970 5.326162 7.128814 5.814209 3.485579 44 H 6.436500 4.442904 4.781828 7.211746 7.010088 45 H 6.334677 6.778257 8.536336 6.903522 4.844104 46 H 4.532826 5.264432 6.169682 4.508738 3.696782 47 H 8.270935 8.662799 10.352190 8.616763 6.853839 48 H 7.006263 7.558118 8.525073 6.864972 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742380 0.000000 19 C 1.380261 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407092 4.184555 6.827452 4.135659 4.806550 22 C 6.628381 7.217775 1.368491 7.981918 8.490681 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882775 7.712203 1.466538 9.226663 9.080721 25 C 4.524166 4.141745 7.339667 5.119433 4.773075 26 C 9.087941 9.062163 2.503222 10.448876 10.429409 27 C 8.080637 7.490848 2.473507 9.369355 8.856333 28 C 10.278250 10.049333 3.768727 11.629359 11.426797 29 C 9.395742 8.652418 3.749720 10.665866 10.004958 30 C 10.421195 9.870822 4.258880 11.732915 11.239288 31 C 11.763431 11.084582 5.685852 13.059135 12.440966 32 H 2.761755 3.825392 4.306045 3.978369 4.790945 33 H 4.117380 4.453922 3.620406 5.440110 5.704632 34 H 2.948042 4.201840 4.640110 4.234936 5.203980 35 H 4.565083 3.785438 4.040204 5.581740 4.945739 36 H 3.392010 2.932282 5.317087 4.167080 3.785126 37 H 4.566450 4.565664 4.302529 5.519604 5.515049 38 H 3.951719 2.849649 4.889350 4.998435 4.158092 39 H 3.342594 1.079652 6.516062 3.859753 2.143161 40 H 2.146630 3.858968 8.634298 1.078866 3.402497 41 H 3.828434 2.159525 8.837023 3.390982 1.079585 42 H 3.347037 4.695012 7.056114 4.011862 5.209861 43 H 7.540477 8.249438 2.209885 8.885541 9.510640 44 H 5.392285 4.655802 8.078521 5.858991 5.169125 45 H 9.207770 9.451626 2.733432 10.575104 10.796468 46 H 7.322573 6.538699 2.658012 8.563343 7.889412 47 H 11.205099 11.073942 4.641720 12.566679 12.451494 48 H 9.735502 8.736776 4.614400 10.947533 10.051592 21 22 23 24 25 21 C 0.000000 22 C 6.789135 0.000000 23 C 4.762073 8.798591 0.000000 24 C 7.882264 2.532677 9.735019 0.000000 25 C 2.086167 7.653678 5.206249 8.108719 0.000000 26 C 8.907650 3.020788 11.032389 1.398810 9.207509 27 C 8.111637 3.764155 9.684051 1.398536 7.999710 28 C 9.985967 4.400316 12.127089 2.417287 10.082387 29 C 9.280473 4.943585 10.909320 2.417778 8.988328 30 C 10.159336 5.203888 12.076016 2.792552 9.986414 31 C 11.412390 6.607493 13.340262 4.219543 11.096588 32 H 4.768272 4.222756 4.825180 5.677404 5.909050 33 H 3.240027 3.777724 6.089206 4.646108 3.879405 34 H 2.643096 4.398640 5.188973 5.923351 4.126216 35 H 6.313811 4.842002 5.709846 4.819745 6.491892 36 H 5.974123 5.788550 4.302587 6.341000 6.424098 37 H 6.864543 4.693801 5.912115 5.331223 7.509905 38 H 3.744699 5.587956 5.046315 5.588223 3.223232 39 H 4.671369 7.182125 3.363702 7.315519 4.221495 40 H 4.585868 8.498537 2.156134 9.954786 5.815737 41 H 5.639023 9.353113 2.136564 9.739186 5.283286 42 H 1.077136 6.816071 4.893396 8.224528 3.142609 43 H 7.505030 1.076257 9.765648 2.938772 8.437253 44 H 3.126886 8.501749 5.732314 8.719298 1.077001 45 H 9.007610 2.723249 11.278534 2.156183 9.526520 46 H 7.524788 4.024165 8.780455 2.138874 7.309604 47 H 10.823514 5.059511 13.114774 3.397060 10.977969 48 H 9.645493 5.881638 11.057995 3.397750 9.138501 26 27 28 29 30 26 C 0.000000 27 C 2.408880 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709100 3.709827 2.447075 2.447311 1.426992 32 H 6.799712 6.115551 8.060046 7.489731 8.366106 33 H 5.697465 4.984210 6.802438 6.215395 7.030265 34 H 6.919435 6.431292 8.153822 7.742896 8.521856 35 H 6.168281 4.571741 7.093162 5.752082 6.919098 36 H 7.648431 6.265784 8.688136 7.493852 8.624593 37 H 6.513134 5.466296 7.587199 6.705819 7.675073 38 H 6.888394 5.279208 7.749971 6.355927 7.521750 39 H 8.694019 6.916236 9.573251 7.985625 9.262347 40 H 11.120168 10.203287 12.349186 11.527152 12.540368 41 H 11.113075 9.382179 12.035764 10.451025 11.738716 42 H 9.184609 8.609382 10.342393 9.833734 10.642355 43 H 2.912377 4.307196 4.245361 5.305701 5.284013 44 H 9.820954 8.470018 10.594084 9.350081 10.381523 45 H 1.080751 3.393686 2.125838 3.862988 3.379158 46 H 3.382621 1.079685 3.861643 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347488 3.321923 0.000000 34 H 9.891018 2.564458 1.773120 0.000000 35 H 8.154571 3.051489 4.236481 4.682869 0.000000 36 H 9.893343 2.504637 4.716480 4.516010 1.771004 37 H 8.972718 2.479603 4.892108 4.822748 1.768408 38 H 8.692956 4.021731 2.539349 3.480362 3.449259 39 H 10.407885 4.271552 4.487452 4.651988 3.446753 40 H 13.893088 4.515333 6.118427 4.701977 6.465957 41 H 12.875886 5.759324 6.552770 6.205843 5.491411 42 H 11.941739 4.685871 3.632967 2.541510 6.705516 43 H 6.617421 5.156686 4.593938 5.158954 5.900079 44 H 11.403826 6.843411 4.766230 5.174157 7.101231 45 H 4.570839 6.836201 5.864976 6.895667 6.652816 46 H 4.586158 5.541054 4.535109 5.966455 3.686316 47 H 2.666695 8.938645 7.669703 8.971528 8.119395 48 H 2.667235 8.011636 6.728088 8.300546 5.950304 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930622 4.789797 0.000000 39 H 3.049363 4.601062 2.388803 0.000000 40 H 4.991443 6.190276 5.969489 4.938538 0.000000 41 H 4.431857 6.197471 4.713963 2.494736 4.285381 42 H 6.209029 6.989436 4.556517 5.338150 4.226637 43 H 6.830720 5.667201 6.562978 8.233758 9.336173 44 H 7.100965 8.264487 3.740769 4.579023 6.583854 45 H 7.983063 6.760919 7.384938 9.195098 11.159199 46 H 5.409437 4.815999 4.413110 5.909768 9.447349 47 H 9.682709 8.515752 8.761848 10.623746 13.249883 48 H 7.714737 7.085806 6.473849 7.966075 11.864733 41 42 43 44 45 41 H 0.000000 42 H 6.128398 0.000000 43 H 10.391945 7.462619 0.000000 44 H 5.479770 4.155134 9.288901 0.000000 45 H 11.553191 9.164734 2.250775 10.217401 0.000000 46 H 8.368627 8.082558 4.773572 7.752463 4.281213 47 H 13.082163 11.134980 4.694800 11.497402 2.449591 48 H 10.391757 10.284747 6.323482 9.390975 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475255 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897538 0.0621763 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1205779860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0807553918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000000 -0.000005 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3275. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3275. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3374 3108. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 5 cycles NFock= 5 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 0.000000557 -0.000003269 -0.000002232 2 9 0.000000188 -0.000003583 -0.000001131 3 9 0.000000183 -0.000000247 -0.000000783 4 8 -0.000000194 0.000001604 0.000000612 5 7 -0.000000697 -0.000001893 0.000003043 6 7 0.000000407 0.000000257 -0.000001524 7 7 -0.000001107 -0.000000814 0.000003977 8 7 -0.000000862 -0.000002219 0.000005260 9 7 -0.000000342 0.000005354 0.000000740 10 6 -0.000000033 -0.000000312 0.000000080 11 6 0.000000466 -0.000000683 -0.000001878 12 6 -0.000000129 -0.000001509 0.000001552 13 6 -0.000000034 -0.000000281 -0.000000340 14 6 0.000000733 0.000000894 -0.000003304 15 6 0.000000505 -0.000001148 -0.000001569 16 6 0.000000095 -0.000001996 -0.000000531 17 6 0.000000113 0.000001351 0.000000201 18 6 0.000000018 -0.000000608 -0.000001279 19 6 0.000000596 -0.000001917 -0.000000756 20 6 -0.000000125 0.000001354 -0.000000217 21 6 -0.000000565 -0.000003594 0.000003610 22 6 0.000000640 -0.000002621 -0.000001492 23 6 0.000000136 -0.000000272 -0.000000663 24 6 0.000000319 0.000000673 -0.000000826 25 6 -0.000001539 -0.000000270 0.000005272 26 6 0.000000409 -0.000000027 -0.000000820 27 6 0.000000071 0.000002686 -0.000000760 28 6 0.000000084 0.000001193 -0.000000603 29 6 -0.000000003 0.000003795 0.000000088 30 6 0.000000006 0.000003132 -0.000000092 31 6 -0.000000726 0.000004201 0.000000518 32 1 0.000000747 -0.000001953 -0.000002561 33 1 -0.000000364 -0.000001666 0.000001805 34 1 -0.000000035 -0.000003410 0.000000558 35 1 0.000000568 0.000002299 -0.000002740 36 1 0.000000818 0.000001350 -0.000003350 37 1 0.000001079 0.000000770 -0.000004635 38 1 -0.000000604 0.000001373 0.000001923 39 1 -0.000000185 0.000002638 0.000000345 40 1 0.000000425 -0.000003265 -0.000001268 41 1 -0.000000152 0.000002697 -0.000000017 42 1 -0.000000602 -0.000004484 0.000002968 43 1 0.000000592 -0.000003439 -0.000001674 44 1 -0.000001519 0.000000403 0.000006273 45 1 0.000000335 -0.000001521 -0.000001239 46 1 0.000000003 0.000003100 -0.000000387 47 1 0.000000057 0.000000627 -0.000000509 48 1 -0.000000335 0.000005253 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006273 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000099 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= 5.91D-12 DEPred=-4.34D-11 R=-1.36D-01 Trust test=-1.36D-01 RLast= 2.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00154 0.00240 0.00324 0.00339 0.00645 Eigenvalues --- 0.00798 0.00996 0.01352 0.01509 0.01604 Eigenvalues --- 0.01852 0.01899 0.01951 0.02120 0.02124 Eigenvalues --- 0.02180 0.02187 0.02204 0.02228 0.02237 Eigenvalues --- 0.02242 0.02247 0.02256 0.02286 0.02313 Eigenvalues --- 0.02317 0.02320 0.02328 0.02335 0.02475 Eigenvalues --- 0.02531 0.02560 0.03259 0.03297 0.04065 Eigenvalues --- 0.04750 0.04941 0.05260 0.05603 0.05676 Eigenvalues --- 0.05758 0.05759 0.05994 0.06504 0.06624 Eigenvalues --- 0.07800 0.08273 0.08662 0.09323 0.12334 Eigenvalues --- 0.14626 0.15345 0.15553 0.15902 0.15994 Eigenvalues --- 0.16001 0.16004 0.16005 0.16007 0.16020 Eigenvalues --- 0.16033 0.16059 0.16141 0.16683 0.17481 Eigenvalues --- 0.18541 0.19875 0.21167 0.21953 0.22258 Eigenvalues --- 0.22764 0.23062 0.23329 0.24044 0.24108 Eigenvalues --- 0.24408 0.24696 0.24906 0.24988 0.25075 Eigenvalues --- 0.25244 0.25892 0.26039 0.27306 0.28017 Eigenvalues --- 0.29112 0.29723 0.29816 0.31777 0.32353 Eigenvalues --- 0.33099 0.33216 0.34234 0.34927 0.34968 Eigenvalues --- 0.35055 0.35068 0.35417 0.35477 0.35930 Eigenvalues --- 0.35949 0.35988 0.36003 0.36048 0.36107 Eigenvalues --- 0.36149 0.36263 0.36524 0.36557 0.36673 Eigenvalues --- 0.37646 0.41815 0.42837 0.43053 0.43390 Eigenvalues --- 0.43592 0.44944 0.46034 0.46509 0.47116 Eigenvalues --- 0.47261 0.47485 0.48064 0.48173 0.48528 Eigenvalues --- 0.48736 0.49683 0.50056 0.52180 0.52799 Eigenvalues --- 0.53593 0.54105 0.56513 0.56997 0.62449 Eigenvalues --- 0.64907 0.65620 1.29289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.17052591D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52883 0.47117 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 -0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49519 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 -0.00000 0.00000 2.19092 R16 2.93600 0.00000 -0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 -0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 -0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 -0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 -0.00000 0.00000 2.03383 R40 2.64337 0.00000 -0.00000 0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 -0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 0.00000 2.04031 R47 2.64338 -0.00000 -0.00000 0.00000 0.00000 2.64338 R48 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 -0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 -0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 -0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 -0.00000 -0.00000 -0.00000 1.92979 A12 1.92138 0.00000 -0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 -0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 0.00000 -0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 -0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 -0.00000 -0.00000 0.00000 -0.00000 1.92294 A19 1.91428 0.00000 -0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 -0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 -0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 -0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 0.00000 -0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 -0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 0.00000 -0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 -0.00000 0.00000 0.00000 1.92208 A33 1.90204 -0.00000 -0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 -0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 -0.00000 0.00000 -0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 -0.00000 -0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 -0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 -0.00000 0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 -0.00000 -0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 -0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 0.00000 0.00000 -0.00000 0.00000 2.09321 A54 1.92648 -0.00000 -0.00000 -0.00000 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3.13982 D116 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 -0.00000 0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 -0.00000 0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.712077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573162 2.602387 2 9 0 -3.555966 -0.942275 1.735040 3 9 0 -6.925341 -0.954854 -1.503808 4 8 0 -0.782273 0.312689 -1.216033 5 7 0 -2.180284 1.986191 0.808052 6 7 0 1.562386 -1.045277 0.237837 7 7 0 -1.971446 2.726870 -0.301221 8 7 0 -3.793179 3.458427 0.801948 9 7 0 8.655585 0.780396 -1.744298 10 6 0 -1.502349 -0.185900 -0.116568 11 6 0 -0.864621 -1.548208 0.272384 12 6 0 -1.373803 0.812788 1.053179 13 6 0 -2.968285 -0.396082 -0.486352 14 6 0 -0.773469 -2.475646 -0.936049 15 6 0 0.490712 -1.367165 0.889005 16 6 0 -3.929218 -0.766704 0.446877 17 6 0 -3.407850 -0.222469 -1.795840 18 6 0 2.654876 -0.936540 1.066527 19 6 0 -5.260994 -0.960865 0.140621 20 6 0 -4.735427 -0.407285 -2.156522 21 6 0 -3.275418 2.425736 1.441479 22 6 0 2.395059 -1.185971 2.386772 23 6 0 -5.638978 -0.773567 -1.176848 24 6 0 3.951080 -0.572954 0.484810 25 6 0 -2.963685 3.596884 -0.256557 26 6 0 5.120248 -0.544646 1.252217 27 6 0 4.025851 -0.245136 -0.872706 28 6 0 6.330426 -0.196234 0.684981 29 6 0 5.231520 0.103974 -1.451137 30 6 0 6.392604 0.130802 -0.673650 31 6 0 7.641074 0.489371 -1.264460 32 1 0 -1.520555 -1.988218 1.024412 33 1 0 -0.330055 1.111107 1.134381 34 1 0 -1.696956 0.379128 1.994464 35 1 0 -0.096416 -2.052496 -1.673602 36 1 0 -1.753601 -2.609435 -1.390745 37 1 0 -0.395700 -3.450301 -0.632526 38 1 0 -1.018354 1.250869 -1.305916 39 1 0 -2.679194 0.058515 -2.541330 40 1 0 -5.972366 -1.243658 0.900838 41 1 0 -5.069649 -0.271735 -3.174081 42 1 0 -3.644171 1.973896 2.347064 43 1 0 3.069482 -1.163963 3.225224 44 1 0 -3.084427 4.355393 -1.011553 45 1 0 5.089813 -0.802436 2.301331 46 1 0 3.122201 -0.267698 -1.463153 47 1 0 7.229040 -0.178133 1.284250 48 1 0 5.281168 0.356793 -2.500344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430253 0.000000 3 F 8.720032 4.673647 0.000000 4 O 4.523461 4.239945 6.279073 0.000000 5 N 4.942804 3.365668 6.042351 2.975224 0.000000 6 N 2.557727 5.333831 8.665046 3.074937 4.850002 7 N 5.855487 4.485498 6.288273 2.842408 1.350076 8 N 7.009342 4.504788 5.882517 4.799320 2.183792 9 N 9.330047 12.813874 15.679101 9.464195 11.197522 10 C 3.789007 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122476 6.343442 2.384345 3.809185 12 C 3.545639 2.882190 6.362572 2.397776 1.444774 13 C 4.969484 2.361838 4.123801 2.411107 2.823411 14 C 3.953881 4.150690 6.362444 2.802370 4.992895 15 C 1.743993 4.155948 7.803421 2.978856 4.287863 16 C 5.207838 1.352592 3.580129 3.719357 3.281409 17 C 6.196305 3.606545 3.604776 2.741573 3.628409 18 C 2.534033 6.246718 9.919048 4.310991 5.655788 19 C 6.517452 2.334446 2.339707 4.849885 4.315249 20 C 7.349435 4.101414 2.349807 4.126779 4.587612 21 C 5.786414 3.392401 5.781439 4.212257 1.339309 22 C 1.710950 5.991564 10.102469 5.032060 5.786945 23 C 7.459575 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619397 11.063317 5.107040 6.651866 25 C 6.974150 4.992116 6.161873 4.057720 2.083613 26 C 4.695259 8.698730 12.363662 6.455001 7.739521 27 C 4.961884 8.047999 10.992297 4.852535 6.805870 28 C 6.066074 9.969952 13.456658 7.379928 8.786939 29 C 6.276553 9.405651 12.202998 6.022006 7.973802 30 C 6.749782 10.292100 13.387885 7.197648 8.895635 31 C 8.172933 11.679910 14.639792 8.425339 10.148637 32 H 2.789929 2.396223 6.055696 3.295273 4.034598 33 H 3.242024 3.870875 7.397705 2.523176 2.072585 34 H 3.183075 2.295501 6.430662 3.338914 2.055196 35 H 4.383791 4.981959 6.918661 2.504770 5.178041 36 H 4.821773 3.974729 5.431143 3.084285 5.112391 37 H 3.909452 4.677910 7.044331 3.827533 5.900462 38 H 5.133283 4.527335 6.308476 0.971594 2.521832 39 H 6.389695 4.478577 4.486996 2.327945 3.896563 40 H 6.934934 2.574046 2.602669 5.817252 4.982010 41 H 8.297132 5.180765 2.588447 4.749431 5.413320 42 H 5.647098 2.981008 5.845756 4.862686 2.124070 43 H 2.443399 6.794582 11.059111 6.061458 6.582266 44 H 7.928033 5.985934 6.572188 4.656735 3.121146 45 H 4.425354 8.665433 12.604215 6.935182 7.928470 46 H 4.888334 7.435146 10.071094 3.955102 6.193119 47 H 6.764522 10.821436 14.447251 8.406751 9.666770 48 H 7.096623 9.885392 12.317157 6.198122 8.323081 6 7 8 9 10 6 N 0.000000 7 N 5.196889 0.000000 8 N 7.020232 2.251859 0.000000 9 N 7.587847 10.899772 12.985644 0.000000 10 C 3.202614 2.956075 4.401442 10.332805 0.000000 11 C 2.478809 4.453131 5.824370 10.006185 1.553662 12 C 3.569089 2.419770 3.593870 10.412279 1.543442 13 C 4.633885 3.283411 4.146976 11.750783 1.526396 14 C 2.979963 5.376275 6.881316 10.008104 2.538849 15 C 1.294650 4.923412 6.453343 8.843725 2.525640 16 C 5.502638 4.074013 4.242206 12.867480 2.558222 17 C 5.432873 3.604961 4.521723 12.105159 2.540123 18 C 1.375531 6.057571 7.807890 6.845227 4.386991 19 C 6.824595 4.961425 4.703401 14.151187 3.846314 20 C 6.767750 4.572161 4.958237 13.449897 3.829258 21 C 6.074623 2.197278 1.320427 12.458137 3.520217 22 C 2.308909 6.449961 7.897872 7.754130 4.738845 23 C 7.344032 5.144956 5.023185 14.389974 4.310597 24 C 2.447436 6.825174 8.736484 5.378927 5.500123 25 C 6.502262 1.320400 1.351911 12.047963 4.057654 26 C 3.733360 7.962921 9.781437 4.820109 6.772080 27 C 2.818189 6.717662 8.812382 4.821393 5.579986 28 C 4.863642 8.856535 10.763717 3.501653 7.873687 29 C 4.199519 7.751427 9.888071 3.502529 6.870961 30 C 5.054204 8.765593 10.816684 2.586377 7.920917 31 C 6.446897 9.916389 11.992809 1.159385 9.239904 32 H 3.318488 4.918603 5.905950 10.903431 2.133194 33 H 3.005847 2.714003 4.196862 9.441287 2.149738 34 H 3.967113 3.295058 3.911307 11.014285 2.193988 35 H 2.723915 5.314274 7.082703 9.199337 2.808057 36 H 4.011813 5.450750 6.766590 10.952950 2.749577 37 H 3.221144 6.383587 7.831418 10.052890 3.485283 38 H 3.783606 2.023951 4.125053 9.695289 1.926941 39 H 5.189714 3.555153 4.896721 11.385675 2.706321 40 H 7.566466 5.763453 5.183459 15.002350 4.704787 41 H 7.498229 5.181101 5.599312 13.839556 4.699082 42 H 6.377498 3.221551 2.147887 13.017207 3.914282 43 H 3.348119 7.279104 8.621767 7.725363 5.746809 44 H 7.233332 2.096517 2.143750 12.294121 4.891555 45 H 4.093864 8.312079 9.965473 5.620250 7.048614 46 H 2.435368 6.021857 8.175400 5.638784 4.817307 47 H 5.827340 9.777613 11.616647 3.482229 8.843049 48 H 4.826258 7.940643 10.142437 3.483926 7.210617 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056801 0.000000 15 C 1.499975 2.873250 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846001 4.482389 17 C 3.535979 3.650482 1.392163 3.571556 4.870062 18 C 3.659461 4.392104 5.858623 4.258251 2.213720 19 C 4.437390 4.369081 2.443070 4.857125 5.814403 20 C 4.710035 4.805339 2.431539 4.633010 6.124470 21 C 4.792803 2.523592 3.431257 5.994659 5.373552 22 C 3.902226 4.469657 6.135490 4.769064 2.429543 23 C 5.049241 5.067669 2.784220 5.160255 6.495629 24 C 4.918050 5.531519 6.989424 5.287763 3.573275 25 C 5.581920 3.463282 3.999576 6.491100 6.155238 26 C 6.147021 6.637389 8.274603 6.576714 4.716043 27 C 5.189021 5.829622 7.006425 5.292698 4.106066 28 C 7.332582 7.778742 9.374325 7.634708 5.959443 29 C 6.546997 7.099599 8.271498 6.555887 5.487785 30 C 7.508753 7.985244 9.377576 7.629877 6.286345 31 C 8.880341 9.313649 10.674642 8.927693 7.694921 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165104 2.622155 34 H 2.715321 1.085590 2.893385 4.194099 3.009563 35 H 2.152047 4.156550 3.521492 1.086941 2.716864 36 H 2.163905 4.222396 2.681849 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752823 3.734843 39 H 3.713654 3.897881 2.124422 3.553968 4.883448 40 H 5.155266 5.039738 3.415726 5.649821 6.464268 41 H 5.584780 5.718845 3.413953 5.321952 6.973252 42 H 4.943219 2.859524 3.755245 6.230424 5.512339 43 H 4.933971 5.326171 7.128819 5.814204 3.485579 44 H 6.436500 4.442905 4.781823 7.211749 7.010093 45 H 6.334673 6.778286 8.536348 6.903501 4.844101 46 H 4.532829 5.264354 6.169655 4.508782 3.696784 47 H 8.270933 8.662807 10.352197 8.616754 6.853837 48 H 7.006266 7.558048 8.525049 6.865009 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615369 6.742380 0.000000 19 C 1.380261 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407104 4.184587 6.827435 4.135675 4.806584 22 C 6.628383 7.217779 1.368491 7.981919 8.490684 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882771 7.712202 1.466539 9.226660 9.080720 25 C 4.524154 4.141755 7.339667 5.119419 4.773081 26 C 9.087943 9.062169 2.503222 10.448879 10.429415 27 C 8.080622 7.490835 2.473507 9.369343 8.856323 28 C 10.278250 10.049337 3.768726 11.629359 11.426801 29 C 9.395726 8.652405 3.749720 10.665854 10.004948 30 C 10.421186 9.870817 4.258879 11.732908 11.239285 31 C 11.763420 11.084575 5.685851 13.059127 12.440962 32 H 2.761757 3.825385 4.306044 3.978370 4.790939 33 H 4.117379 4.453925 3.620397 5.440109 5.704635 34 H 2.948041 4.201842 4.640096 4.234936 5.203983 35 H 4.565093 3.785438 4.040207 5.581750 4.945742 36 H 3.392024 2.932277 5.317089 4.167094 3.785125 37 H 4.566460 4.565660 4.302532 5.519614 5.515047 38 H 3.951710 2.849639 4.889361 4.998423 4.158081 39 H 3.342594 1.079652 6.516063 3.859753 2.143161 40 H 2.146629 3.858968 8.634296 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347065 4.695052 7.056089 4.011899 5.209909 43 H 7.540479 8.249444 2.209884 8.885542 9.510644 44 H 5.392269 4.655806 8.078525 5.858971 5.169124 45 H 9.207779 9.451637 2.733431 10.575111 10.796478 46 H 7.322549 6.538677 2.658012 8.563325 7.889395 47 H 11.205103 11.073950 4.641720 12.566683 12.451502 48 H 9.735480 8.736756 4.614400 10.947515 10.051577 21 22 23 24 25 21 C 0.000000 22 C 6.789133 0.000000 23 C 4.762100 8.798592 0.000000 24 C 7.882235 2.532677 9.735017 0.000000 25 C 2.086167 7.653694 5.206244 8.108708 0.000000 26 C 8.907648 3.020789 11.032393 1.398810 9.207532 27 C 8.111568 3.764153 9.684041 1.398536 7.999648 28 C 9.985953 4.400316 12.127091 2.417286 10.082397 29 C 9.280399 4.943584 10.909310 2.417778 8.988261 30 C 10.159289 5.203887 12.076012 2.792551 9.986383 31 C 11.412336 6.607491 13.340257 4.219542 11.096550 32 H 4.768278 4.222755 4.825177 5.677405 5.909050 33 H 3.240019 3.777737 6.089207 4.646086 3.879408 34 H 2.643093 4.398640 5.188975 5.923329 4.126215 35 H 6.313822 4.841999 5.709853 4.819752 6.491899 36 H 5.974142 5.788546 4.302594 6.341005 6.424102 37 H 6.864553 4.693793 5.912120 5.331234 7.509908 38 H 3.744707 5.587980 5.046302 5.588228 3.223237 39 H 4.671401 7.182130 3.363702 7.315518 4.221514 40 H 4.585878 8.498537 2.156134 9.954783 5.815718 41 H 5.639061 9.353116 2.136565 9.739187 5.283298 42 H 1.077135 6.816057 4.893441 8.224491 3.142609 43 H 7.505028 1.076257 9.765650 2.938771 8.437272 44 H 3.126886 8.501770 5.732301 8.719292 1.077002 45 H 9.007637 2.723251 11.278542 2.156183 9.526575 46 H 7.524693 4.024163 8.780440 2.138874 7.309505 47 H 10.823516 5.059512 13.114779 3.397059 10.978000 48 H 9.645395 5.881636 11.057981 3.397750 9.138400 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799710 6.115554 8.060044 7.489735 8.366107 33 H 5.697473 4.984145 6.802433 6.215331 7.030229 34 H 6.919433 6.431243 8.153812 7.742846 8.521824 35 H 6.168274 4.571768 7.093159 5.752109 6.919109 36 H 7.648425 6.265807 8.688133 7.493875 8.624604 37 H 6.513123 5.466341 7.587196 6.705863 7.675094 38 H 6.888421 5.279176 7.749989 6.355893 7.521742 39 H 8.694027 6.916223 9.573256 7.985612 9.262342 40 H 11.120169 10.203276 12.349185 11.527140 12.540360 41 H 11.113081 9.382172 12.035770 10.451018 11.738715 42 H 9.184594 8.609311 10.342367 9.833658 10.642300 43 H 2.912379 4.307193 4.245361 5.305697 5.284011 44 H 9.820984 8.469958 10.594102 9.350015 10.381497 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347448 3.321926 0.000000 34 H 9.890983 2.564458 1.773120 0.000000 35 H 8.154583 3.051489 4.236477 4.682866 0.000000 36 H 9.893355 2.504637 4.716479 4.516011 1.771004 37 H 8.972741 2.479603 4.892107 4.822745 1.768409 38 H 8.692944 4.021730 2.539357 3.480365 3.449258 39 H 10.407880 4.271543 4.487456 4.651990 3.446747 40 H 13.893079 4.515336 6.118426 4.701976 6.465969 41 H 12.875884 5.759316 6.552774 6.205846 5.491411 42 H 11.941677 4.685883 3.632956 2.541507 6.705532 43 H 6.617419 5.156685 4.593954 5.158956 5.900075 44 H 11.403791 6.843409 4.766234 5.174156 7.101237 45 H 4.570839 6.836195 5.865014 6.895687 6.652797 46 H 4.586158 5.541060 4.535014 5.966387 3.686365 47 H 2.666694 8.938643 7.669714 8.971530 8.119386 48 H 2.667235 8.011642 6.728003 8.300482 5.950343 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930615 4.789796 0.000000 39 H 3.049349 4.601051 2.388796 0.000000 40 H 4.991460 6.190289 5.969477 4.938538 0.000000 41 H 4.431851 6.197466 4.713953 2.494737 4.285381 42 H 6.209057 6.989452 4.556527 5.338189 4.226668 43 H 6.830716 5.667191 6.563005 8.233764 9.336173 44 H 7.100965 8.264489 3.740773 4.579038 6.583828 45 H 7.983043 6.760884 7.384984 9.195112 11.159205 46 H 5.409475 4.816070 4.413044 5.909743 9.447333 47 H 9.682700 8.515737 8.761878 10.623755 13.249886 48 H 7.714771 7.085868 6.473793 7.966054 11.864716 41 42 43 44 45 41 H 0.000000 42 H 6.128448 0.000000 43 H 10.391949 7.462604 0.000000 44 H 5.479775 4.155134 9.288927 0.000000 45 H 11.553200 9.164747 2.250781 10.217466 0.000000 46 H 8.368613 8.082467 4.773567 7.752363 4.281213 47 H 13.082172 11.134968 4.694802 11.497442 2.449592 48 H 10.391745 10.284651 6.323478 9.390872 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897530 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1207648339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0809422574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2260 1720. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000728 -0.000003336 -0.000002054 2 9 0.000000310 -0.000003563 -0.000001203 3 9 0.000000053 -0.000000269 -0.000000857 4 8 -0.000000195 0.000001436 0.000000623 5 7 -0.000000982 -0.000001866 0.000003356 6 7 0.000000403 0.000000220 -0.000001535 7 7 -0.000000701 -0.000000650 0.000004385 8 7 -0.000001232 -0.000002483 0.000005264 9 7 -0.000000441 0.000005306 0.000000771 10 6 -0.000000183 -0.000000350 0.000000071 11 6 0.000000387 -0.000000675 -0.000002022 12 6 -0.000000385 -0.000001685 0.000001304 13 6 -0.000000165 -0.000000454 -0.000000106 14 6 0.000000746 0.000001039 -0.000003260 15 6 0.000000465 -0.000001107 -0.000001712 16 6 0.000000353 -0.000001914 -0.000000858 17 6 0.000000241 0.000001349 0.000000371 18 6 0.000000259 -0.000000627 -0.000001252 19 6 0.000000575 -0.000001956 -0.000000780 20 6 -0.000000088 0.000001424 -0.000000349 21 6 -0.000000244 -0.000003358 0.000003352 22 6 0.000000464 -0.000002510 -0.000001584 23 6 0.000000146 -0.000000332 -0.000000346 24 6 0.000000189 0.000000673 -0.000000896 25 6 -0.000001592 -0.000000248 0.000005172 26 6 0.000000239 -0.000000009 -0.000000845 27 6 -0.000000011 0.000002554 -0.000000445 28 6 0.000000106 0.000001203 -0.000000474 29 6 -0.000000158 0.000003761 -0.000000068 30 6 -0.000000165 0.000003064 0.000000017 31 6 -0.000000146 0.000004376 0.000000293 32 1 0.000000752 -0.000001932 -0.000002556 33 1 -0.000000353 -0.000001716 0.000001709 34 1 0.000000022 -0.000003298 0.000000653 35 1 0.000000564 0.000002277 -0.000002703 36 1 0.000000798 0.000001343 -0.000003368 37 1 0.000001100 0.000000730 -0.000004624 38 1 -0.000000496 0.000001448 0.000001891 39 1 -0.000000203 0.000002645 0.000000298 40 1 0.000000428 -0.000003270 -0.000001298 41 1 -0.000000152 0.000002711 -0.000000040 42 1 -0.000000537 -0.000004415 0.000002943 43 1 0.000000517 -0.000003445 -0.000001682 44 1 -0.000001549 0.000000418 0.000006298 45 1 0.000000358 -0.000001459 -0.000001258 46 1 -0.000000031 0.000003057 -0.000000417 47 1 0.000000095 0.000000674 -0.000000509 48 1 -0.000000289 0.000005219 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006298 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 0.000000570 RMS 0.000000081 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= -4.82D-11 DEPred=-3.71D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00063 0.00221 0.00293 0.00438 0.00643 Eigenvalues --- 0.00796 0.00999 0.01399 0.01499 0.01600 Eigenvalues --- 0.01870 0.01905 0.01950 0.02120 0.02124 Eigenvalues --- 0.02180 0.02189 0.02204 0.02229 0.02237 Eigenvalues --- 0.02242 0.02250 0.02257 0.02287 0.02312 Eigenvalues --- 0.02316 0.02319 0.02325 0.02335 0.02477 Eigenvalues --- 0.02533 0.02575 0.03266 0.03293 0.04076 Eigenvalues --- 0.04872 0.04945 0.05273 0.05644 0.05647 Eigenvalues --- 0.05701 0.05761 0.06034 0.06629 0.06640 Eigenvalues --- 0.07864 0.08315 0.08724 0.09322 0.12648 Eigenvalues --- 0.14809 0.15347 0.15636 0.15981 0.15994 Eigenvalues --- 0.16002 0.16004 0.16006 0.16019 0.16029 Eigenvalues --- 0.16051 0.16075 0.16141 0.16872 0.17476 Eigenvalues --- 0.18617 0.20020 0.21153 0.21958 0.22383 Eigenvalues --- 0.22797 0.23031 0.23410 0.24027 0.24401 Eigenvalues --- 0.24468 0.24757 0.24952 0.25053 0.25150 Eigenvalues --- 0.25333 0.25924 0.26208 0.27340 0.28065 Eigenvalues --- 0.29045 0.29807 0.30074 0.31842 0.32487 Eigenvalues --- 0.33098 0.33265 0.34211 0.34960 0.34982 Eigenvalues --- 0.35067 0.35157 0.35433 0.35574 0.35935 Eigenvalues --- 0.35967 0.36003 0.36025 0.36093 0.36146 Eigenvalues --- 0.36258 0.36303 0.36542 0.36646 0.36678 Eigenvalues --- 0.38347 0.41821 0.42857 0.43047 0.43520 Eigenvalues --- 0.43586 0.45233 0.46090 0.46767 0.47096 Eigenvalues --- 0.47290 0.47463 0.48172 0.48235 0.48516 Eigenvalues --- 0.49281 0.49887 0.51800 0.52101 0.52953 Eigenvalues --- 0.54128 0.54902 0.56391 0.57066 0.62473 Eigenvalues --- 0.64861 0.65786 1.29405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-7.07427135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52748 0.47252 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 -0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 -0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 -0.00000 0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 -0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 -0.00000 0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83454 0.00000 -0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 -0.00000 0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 -0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 -0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 -0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 -0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 -0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 -0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 -0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 -0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 -0.00000 0.00000 -0.00000 2.64285 R42 2.03524 0.00000 -0.00000 0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 -0.00000 0.00000 2.61007 R44 2.04232 -0.00000 -0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 -0.00000 0.00000 2.61172 R46 2.04031 0.00000 -0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 -0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 -0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 -0.00000 0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 -0.00000 0.00000 1.86543 A3 2.09281 -0.00000 -0.00000 0.00000 -0.00000 2.09281 A4 1.91243 0.00000 -0.00000 0.00000 -0.00000 1.91243 A5 2.26886 0.00000 -0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 0.00000 1.95420 A7 1.79000 0.00000 -0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 -0.00000 0.00000 -0.00000 1.79131 A9 1.87188 0.00000 -0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 0.00000 -0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 -0.00000 0.00000 -0.00000 1.93124 A15 1.93817 0.00000 -0.00000 0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 -0.00000 0.00000 0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 -0.00000 -0.00000 0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 0.00000 1.88114 A24 1.88990 0.00000 -0.00000 0.00000 0.00000 1.88990 A25 1.95397 -0.00000 0.00000 -0.00000 0.00000 1.95397 A26 1.90732 -0.00000 -0.00000 0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 -0.00000 0.00000 -0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 0.00000 2.11056 A29 2.03369 0.00000 -0.00000 0.00000 0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 -0.00000 0.00000 0.00000 1.92208 A33 1.90204 -0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 -0.00000 -0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 0.00000 -0.00000 0.00000 0.00000 1.89533 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.375918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573141 2.602388 2 9 0 -3.555969 -0.942293 1.735034 3 9 0 -6.925336 -0.954862 -1.503822 4 8 0 -0.782274 0.312705 -1.216022 5 7 0 -2.180298 1.986191 0.808067 6 7 0 1.562390 -1.045273 0.237835 7 7 0 -1.971455 2.726880 -0.301199 8 7 0 -3.793204 3.458415 0.801958 9 7 0 8.655599 0.780357 -1.744309 10 6 0 -1.502351 -0.185892 -0.116563 11 6 0 -0.864618 -1.548200 0.272384 12 6 0 -1.373813 0.812790 1.053191 13 6 0 -2.968285 -0.396079 -0.486352 14 6 0 -0.773464 -2.475632 -0.936054 15 6 0 0.490715 -1.367155 0.889004 16 6 0 -3.929218 -0.766713 0.446872 17 6 0 -3.407848 -0.222456 -1.795839 18 6 0 2.654879 -0.936531 1.066525 19 6 0 -5.260993 -0.960879 0.140611 20 6 0 -4.735423 -0.407275 -2.156526 21 6 0 -3.275442 2.425723 1.441486 22 6 0 2.395061 -1.185953 2.386772 23 6 0 -5.638974 -0.773571 -1.176858 24 6 0 3.951085 -0.572953 0.484806 25 6 0 -2.963700 3.596887 -0.256538 26 6 0 5.120248 -0.544619 1.252219 27 6 0 4.025863 -0.245170 -0.872717 28 6 0 6.330428 -0.196218 0.684981 29 6 0 5.231535 0.103929 -1.451151 30 6 0 6.392614 0.130782 -0.673657 31 6 0 7.641085 0.489341 -1.264470 32 1 0 -1.520549 -1.988215 1.024411 33 1 0 -0.330067 1.111113 1.134398 34 1 0 -1.696968 0.379124 1.994472 35 1 0 -0.096414 -2.052476 -1.673606 36 1 0 -1.753596 -2.609425 -1.390747 37 1 0 -0.395689 -3.450287 -0.632536 38 1 0 -1.018355 1.250886 -1.305899 39 1 0 -2.679191 0.058539 -2.541326 40 1 0 -5.972365 -1.243682 0.900823 41 1 0 -5.069643 -0.271717 -3.174084 42 1 0 -3.644200 1.973873 2.347063 43 1 0 3.069483 -1.163943 3.225223 44 1 0 -3.084440 4.355400 -1.011529 45 1 0 5.089808 -0.802380 2.301341 46 1 0 3.122217 -0.267751 -1.463170 47 1 0 7.229039 -0.178096 1.284256 48 1 0 5.281187 0.356720 -2.500364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430253 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523452 4.239945 6.279073 0.000000 5 N 4.942793 3.365673 6.042351 2.975224 0.000000 6 N 2.557727 5.333836 8.665046 3.074940 4.850015 7 N 5.855473 4.485505 6.288280 2.842409 1.350076 8 N 7.009333 4.504791 5.882507 4.799316 2.183792 9 N 9.330048 12.813888 15.679105 9.464208 11.197559 10 C 3.789000 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122473 6.343442 2.384345 3.809185 12 C 3.545628 2.882192 6.362571 2.397776 1.444774 13 C 4.969481 2.361838 4.123801 2.411107 2.823411 14 C 3.953886 4.150683 6.362439 2.802372 4.992895 15 C 1.743993 4.155950 7.803422 2.978853 4.287865 16 C 5.207837 1.352592 3.580129 3.719357 3.281412 17 C 6.196303 3.606545 3.604776 2.741573 3.628405 18 C 2.534033 6.246724 9.919049 4.310990 5.655797 19 C 6.517453 2.334446 2.339708 4.849885 4.315251 20 C 7.349435 4.101414 2.349807 4.126779 4.587608 21 C 5.786406 3.392403 5.781429 4.212253 1.339309 22 C 1.710950 5.991568 10.102471 5.032053 5.786944 23 C 7.459576 3.584201 1.339588 4.976853 4.849603 24 C 3.972344 7.619405 11.063319 5.107043 6.651885 25 C 6.974137 4.992123 6.161874 4.057718 2.083613 26 C 4.695259 8.698735 12.363663 6.454997 7.739525 27 C 4.961885 8.048013 10.992302 4.852552 6.805912 28 C 6.066074 9.969959 13.456659 7.379928 8.786951 29 C 6.276554 9.405667 12.203004 6.022023 7.973847 30 C 6.749782 10.292112 13.387889 7.197657 8.895665 31 C 8.172933 11.679923 14.639796 8.425350 10.148672 32 H 2.789930 2.396220 6.055699 3.295273 4.034597 33 H 3.242009 3.870876 7.397704 2.523176 2.072585 34 H 3.183068 2.295503 6.430661 3.338914 2.055196 35 H 4.383796 4.981952 6.918652 2.504770 5.178040 36 H 4.821777 3.974718 5.431137 3.084289 5.112391 37 H 3.909461 4.677904 7.044329 3.827534 5.900462 38 H 5.133269 4.527338 6.308480 0.971594 2.521832 39 H 6.389692 4.478577 4.486996 2.327945 3.896558 40 H 6.934935 2.574046 2.602670 5.817251 4.982013 41 H 8.297131 5.180765 2.588447 4.749431 5.413316 42 H 5.647095 2.981005 5.845738 4.862682 2.124070 43 H 2.443399 6.794586 11.059113 6.061450 6.582264 44 H 7.928020 5.985942 6.572193 4.656734 3.121147 45 H 4.425353 8.665433 12.604213 6.935171 7.928458 46 H 4.888336 7.435164 10.071101 3.955131 6.193176 47 H 6.764521 10.821441 14.447251 8.406748 9.666774 48 H 7.096624 9.885411 12.317164 6.198148 8.323139 6 7 8 9 10 6 N 0.000000 7 N 5.196898 0.000000 8 N 7.020244 2.251859 0.000000 9 N 7.587848 10.899807 12.985691 0.000000 10 C 3.202620 2.956077 4.401439 10.332819 0.000000 11 C 2.478810 4.453133 5.824368 10.006186 1.553662 12 C 3.569103 2.419770 3.593870 10.412308 1.543442 13 C 4.633888 3.283416 4.146970 11.750793 1.526396 14 C 2.979959 5.376277 6.881311 10.008095 2.538848 15 C 1.294650 4.923411 6.453345 8.843725 2.525640 16 C 5.502641 4.074020 4.242204 12.867491 2.558221 17 C 5.432874 3.604963 4.521710 12.105166 2.540123 18 C 1.375531 6.057575 7.807901 6.845227 4.386994 19 C 6.824597 4.961433 4.703397 14.151196 3.846313 20 C 6.767751 4.572164 4.958222 13.449902 3.829258 21 C 6.074636 2.197277 1.320427 12.458180 3.520213 22 C 2.308909 6.449954 7.897874 7.754130 4.738843 23 C 7.344033 5.144962 5.023176 14.389980 4.310597 24 C 2.447436 6.825187 8.736505 5.378927 5.500130 25 C 6.502272 1.320401 1.351911 12.048005 4.057653 26 C 3.733361 7.962918 9.781444 4.820109 6.772080 27 C 2.818189 6.717703 8.812428 4.821393 5.580003 28 C 4.863643 8.856540 10.763733 3.501653 7.873691 29 C 4.199519 7.751472 9.888123 3.502530 6.870978 30 C 5.054205 8.765620 10.816721 2.586377 7.920929 31 C 6.446898 9.916421 11.992852 1.159385 9.239917 32 H 3.318487 4.918605 5.905949 10.903430 2.133194 33 H 3.005864 2.713999 4.196863 9.441321 2.149738 34 H 3.967127 3.295058 3.911308 11.014314 2.193988 35 H 2.723912 5.314275 7.082697 9.199330 2.808056 36 H 4.011810 5.450754 6.766583 10.952943 2.749578 37 H 3.221135 6.383589 7.831414 10.052870 3.485283 38 H 3.783609 2.023952 4.125050 9.695307 1.926942 39 H 5.189715 3.555152 4.896706 11.385681 2.706321 40 H 7.566469 5.763462 5.183458 15.002359 4.704786 41 H 7.498229 5.181103 5.599295 13.839559 4.699082 42 H 6.377513 3.221550 2.147886 13.017253 3.914276 43 H 3.348119 7.279094 8.621768 7.725364 5.746807 44 H 7.233340 2.096518 2.143750 12.294162 4.891555 45 H 4.093865 8.312059 9.965462 5.620250 7.048608 46 H 2.435368 6.021917 8.175461 5.638784 4.817331 47 H 5.827341 9.777609 11.616654 3.482228 8.843049 48 H 4.826258 7.940705 10.142505 3.483926 7.210640 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056798 0.000000 15 C 1.499975 2.873253 3.846982 2.481472 0.000000 16 C 3.167483 3.064727 1.389845 3.845995 4.482390 17 C 3.535981 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392114 5.858625 4.258249 2.213720 19 C 4.437389 4.369081 2.443070 4.857119 5.814404 20 C 4.710037 4.805337 2.431539 4.633009 6.124470 21 C 4.792801 2.523592 3.431249 5.994654 5.373555 22 C 3.902226 4.469656 6.135489 4.769066 2.429543 23 C 5.049241 5.067668 2.784220 5.160251 6.495630 24 C 4.918051 5.531535 6.989428 5.287758 3.573275 25 C 5.581919 3.463282 3.999576 6.491099 6.155238 26 C 6.147022 6.637395 8.274604 6.576716 4.716044 27 C 5.189021 5.829657 7.006437 5.292684 4.106067 28 C 7.332583 7.778754 9.374328 7.634708 5.959444 29 C 6.546997 7.099636 8.271510 6.555872 5.487785 30 C 7.508754 7.985269 9.377584 7.629870 6.286345 31 C 8.880342 9.313676 10.674651 8.927685 7.694922 32 H 1.090598 2.804994 2.629304 2.153864 2.109321 33 H 2.846183 1.088576 3.443639 4.165106 2.622158 34 H 2.715322 1.085590 2.893384 4.194100 3.009569 35 H 2.152047 4.156552 3.521486 1.086941 2.716865 36 H 2.163905 4.222396 2.681847 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425610 2.680742 3.752825 3.734839 39 H 3.713657 3.897878 2.124422 3.553972 4.883448 40 H 5.155264 5.039739 3.415726 5.649813 6.464269 41 H 5.584782 5.718843 3.413953 5.321953 6.973252 42 H 4.943215 2.859524 3.755233 6.230416 5.512343 43 H 4.933971 5.326170 7.128818 5.814206 3.485579 44 H 6.436501 4.442904 4.781826 7.211749 7.010092 45 H 6.334675 6.778278 8.536344 6.903510 4.844102 46 H 4.532830 5.264402 6.169672 4.508760 3.696784 47 H 8.270934 8.662812 10.352197 8.616756 6.853838 48 H 7.006266 7.558094 8.525065 6.864990 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615372 6.742380 0.000000 19 C 1.380260 2.780153 7.969877 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407100 4.184574 6.827449 4.135669 4.806570 22 C 6.628385 7.217778 1.368491 7.981921 8.490683 23 C 2.357925 2.380082 8.593447 1.383357 1.382146 24 C 7.882776 7.712203 1.466539 9.226664 9.080721 25 C 4.524159 4.141750 7.339674 5.119424 4.773077 26 C 9.087946 9.062167 2.503222 10.448881 10.429413 27 C 8.080634 7.490843 2.473507 9.369352 8.856329 28 C 10.278254 10.049337 3.768727 11.629363 11.426800 29 C 9.395739 8.652414 3.749721 10.665864 10.004955 30 C 10.421195 9.870822 4.258879 11.732915 11.239289 31 C 11.763430 11.084581 5.685851 13.059135 12.440966 32 H 2.761758 3.825390 4.306044 3.978371 4.790944 33 H 4.117380 4.453923 3.620408 5.440110 5.704634 34 H 2.948042 4.201841 4.640108 4.234936 5.203981 35 H 4.565085 3.785434 4.040206 5.581742 4.945736 36 H 3.392015 2.932280 5.317087 4.167084 3.785125 37 H 4.566456 4.565662 4.302527 5.519610 5.515049 38 H 3.951713 2.849641 4.889359 4.998427 4.158084 39 H 3.342594 1.079652 6.516062 3.859753 2.143161 40 H 2.146629 3.858968 8.634300 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347055 4.695036 7.056106 4.011885 5.209890 43 H 7.540481 8.249441 2.209884 8.885544 9.510643 44 H 5.392275 4.655803 8.078529 5.858978 5.169124 45 H 9.207777 9.451632 2.733431 10.575110 10.796474 46 H 7.322565 6.538690 2.658012 8.563337 7.889405 47 H 11.205105 11.073947 4.641720 12.566684 12.451500 48 H 9.735495 8.736769 4.614400 10.947528 10.051586 21 22 23 24 25 21 C 0.000000 22 C 6.789137 0.000000 23 C 4.762089 8.798593 0.000000 24 C 7.882258 2.532677 9.735020 0.000000 25 C 2.086167 7.653690 5.206245 8.108724 0.000000 26 C 8.907658 3.020788 11.032393 1.398810 9.207532 27 C 8.111613 3.764154 9.684048 1.398536 7.999692 28 C 9.985971 4.400316 12.127093 2.417286 10.082406 29 C 9.280449 4.943584 10.909317 2.417778 8.988310 30 C 10.159325 5.203887 12.076017 2.792551 9.986415 31 C 11.412377 6.607491 13.340263 4.219542 11.096587 32 H 4.768275 4.222755 4.825181 5.677404 5.909050 33 H 3.240021 3.777734 6.089206 4.646107 3.879407 34 H 2.643093 4.398644 5.188974 5.923347 4.126216 35 H 6.313817 4.842002 5.709845 4.819749 6.491896 36 H 5.974134 5.788548 4.302589 6.341002 6.424102 37 H 6.864549 4.693795 5.912118 5.331223 7.509907 38 H 3.744704 5.587970 5.046306 5.588232 3.223236 39 H 4.671388 7.182127 3.363702 7.315519 4.221505 40 H 4.585874 8.498541 2.156134 9.954788 5.815725 41 H 5.639045 9.353115 2.136565 9.739186 5.283292 42 H 1.077135 6.816066 4.893424 8.224517 3.142609 43 H 7.505032 1.076257 9.765651 2.938771 8.437266 44 H 3.126886 8.501763 5.732306 8.719306 1.077002 45 H 9.007631 2.723249 11.278540 2.156183 9.526557 46 H 7.524750 4.024164 8.780450 2.138874 7.309567 47 H 10.823526 5.059511 13.114779 3.397059 10.977999 48 H 9.645458 5.881637 11.057990 3.397750 9.138468 26 27 28 29 30 26 C 0.000000 27 C 2.408880 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799710 6.115553 8.060044 7.489733 8.366106 33 H 5.697479 4.984189 6.802447 6.215375 7.030259 34 H 6.919442 6.431276 8.153825 7.742880 8.521849 35 H 6.168278 4.571755 7.093161 5.752096 6.919104 36 H 7.648427 6.265796 8.688134 7.493863 8.624598 37 H 6.513123 5.466313 7.587191 6.705835 7.675076 38 H 6.888414 5.279201 7.749988 6.355920 7.521756 39 H 8.694023 6.916231 9.573254 7.985620 9.262346 40 H 11.120172 10.203285 12.349189 11.527150 12.540368 41 H 11.113079 9.382176 12.035768 10.451022 11.738717 42 H 9.184609 8.609356 10.342389 9.833707 10.642339 43 H 2.912377 4.307194 4.245360 5.305699 5.284011 44 H 9.820981 8.470002 10.594108 9.350065 10.381527 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861643 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347481 3.321924 0.000000 34 H 9.891010 2.564456 1.773120 0.000000 35 H 8.154577 3.051489 4.236481 4.682867 0.000000 36 H 9.893348 2.504636 4.716481 4.516009 1.771004 37 H 8.972722 2.479604 4.892109 4.822746 1.768408 38 H 8.692961 4.021730 2.539355 3.480364 3.449258 39 H 10.407885 4.271549 4.487454 4.651989 3.446746 40 H 13.893087 4.515336 6.118426 4.701977 6.465959 41 H 12.875886 5.759322 6.552772 6.205844 5.491406 42 H 11.941720 4.685878 3.632959 2.541508 6.705524 43 H 6.617419 5.156685 4.593950 5.158959 5.900079 44 H 11.403828 6.843410 4.766233 5.174157 7.101234 45 H 4.570839 6.836196 5.865003 6.895683 6.652807 46 H 4.586158 5.541058 4.535073 5.966429 3.686341 47 H 2.666694 8.938643 7.669719 8.971538 8.119391 48 H 2.667235 8.011640 6.728058 8.300524 5.950323 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930620 4.789797 0.000000 39 H 3.049358 4.601056 2.388797 0.000000 40 H 4.991448 6.190283 5.969481 4.938538 0.000000 41 H 4.431854 6.197469 4.713955 2.494737 4.285381 42 H 6.209044 6.989446 4.556524 5.338173 4.226656 43 H 6.830717 5.667194 6.562993 8.233760 9.336177 44 H 7.100968 8.264489 3.740772 4.579031 6.583838 45 H 7.983051 6.760896 7.384967 9.195105 11.159205 46 H 5.409458 4.816030 4.413086 5.909756 9.447344 47 H 9.682703 8.515738 8.761871 10.623751 13.249888 48 H 7.714755 7.085831 6.473832 7.966067 11.864729 41 42 43 44 45 41 H 0.000000 42 H 6.128428 0.000000 43 H 10.391948 7.462614 0.000000 44 H 5.479771 4.155134 9.288918 0.000000 45 H 11.553196 9.164746 2.250777 10.217443 0.000000 46 H 8.368621 8.082522 4.773570 7.752426 4.281213 47 H 13.082169 11.134983 4.694800 11.497437 2.449592 48 H 10.391752 10.284711 6.323480 9.390942 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475255 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897535 0.0621763 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1203429504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0805203699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1529 428. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3650 2941. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000622 -0.000003403 -0.000002134 2 9 0.000000394 -0.000003609 -0.000000872 3 9 0.000000304 -0.000000241 -0.000000741 4 8 -0.000000181 0.000001409 0.000000629 5 7 -0.000000522 -0.000001855 0.000002775 6 7 0.000000364 0.000000217 -0.000001412 7 7 -0.000000983 -0.000000175 0.000003933 8 7 -0.000001129 -0.000002313 0.000005084 9 7 -0.000000352 0.000005356 0.000000714 10 6 0.000000161 -0.000000306 -0.000000097 11 6 0.000000524 -0.000000646 -0.000001922 12 6 -0.000000258 -0.000001921 0.000001365 13 6 0.000000161 -0.000000270 -0.000000300 14 6 0.000000767 0.000001009 -0.000003279 15 6 0.000000437 -0.000001074 -0.000001730 16 6 0.000000118 -0.000002004 -0.000000571 17 6 -0.000000169 0.000001331 -0.000000120 18 6 0.000000309 -0.000000634 -0.000001349 19 6 0.000000282 -0.000001962 -0.000000903 20 6 -0.000000033 0.000001369 -0.000000094 21 6 -0.000000929 -0.000003035 0.000003901 22 6 0.000000529 -0.000002470 -0.000001643 23 6 0.000000118 -0.000000240 -0.000000797 24 6 0.000000205 0.000000659 -0.000000852 25 6 -0.000001231 -0.000000773 0.000005360 26 6 0.000000232 -0.000000038 -0.000000880 27 6 0.000000011 0.000002588 -0.000000470 28 6 0.000000082 0.000001159 -0.000000464 29 6 -0.000000194 0.000003791 -0.000000026 30 6 -0.000000097 0.000003097 -0.000000039 31 6 -0.000000351 0.000004301 0.000000421 32 1 0.000000673 -0.000001949 -0.000002523 33 1 -0.000000356 -0.000001680 0.000001718 34 1 -0.000000054 -0.000003391 0.000000794 35 1 0.000000571 0.000002287 -0.000002708 36 1 0.000000768 0.000001343 -0.000003377 37 1 0.000001086 0.000000752 -0.000004618 38 1 -0.000000571 0.000001439 0.000001959 39 1 -0.000000209 0.000002612 0.000000392 40 1 0.000000415 -0.000003266 -0.000001237 41 1 -0.000000091 0.000002684 0.000000085 42 1 -0.000000585 -0.000004532 0.000003152 43 1 0.000000556 -0.000003436 -0.000001641 44 1 -0.000001542 0.000000319 0.000006376 45 1 0.000000370 -0.000001499 -0.000001281 46 1 -0.000000015 0.000003099 -0.000000401 47 1 0.000000099 0.000000631 -0.000000511 48 1 -0.000000305 0.000005270 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006376 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000045 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= -1.14D-11 DEPred=-2.38D-11 R= 4.78D-01 Trust test= 4.78D-01 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00177 0.00190 0.00296 0.00374 0.00643 Eigenvalues --- 0.00794 0.01001 0.01341 0.01509 0.01602 Eigenvalues --- 0.01873 0.01901 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02190 0.02209 0.02229 0.02238 Eigenvalues --- 0.02242 0.02247 0.02256 0.02288 0.02312 Eigenvalues --- 0.02317 0.02320 0.02329 0.02336 0.02474 Eigenvalues --- 0.02532 0.02568 0.03267 0.03293 0.04084 Eigenvalues --- 0.04793 0.04942 0.05269 0.05624 0.05677 Eigenvalues --- 0.05746 0.05761 0.06003 0.06518 0.06629 Eigenvalues --- 0.07784 0.08370 0.08781 0.09341 0.12386 Eigenvalues --- 0.15052 0.15331 0.15563 0.15976 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16019 0.16024 Eigenvalues --- 0.16053 0.16061 0.16141 0.16721 0.17481 Eigenvalues --- 0.18843 0.19879 0.21199 0.21967 0.22278 Eigenvalues --- 0.22862 0.23096 0.23291 0.24043 0.24308 Eigenvalues --- 0.24404 0.24710 0.24934 0.25062 0.25221 Eigenvalues --- 0.25277 0.25896 0.26200 0.27429 0.28122 Eigenvalues --- 0.29129 0.29716 0.29858 0.31730 0.32497 Eigenvalues --- 0.33161 0.33261 0.34227 0.34943 0.34969 Eigenvalues --- 0.35074 0.35120 0.35413 0.35534 0.35933 Eigenvalues --- 0.35960 0.35991 0.36010 0.36071 0.36122 Eigenvalues --- 0.36160 0.36307 0.36547 0.36654 0.36690 Eigenvalues --- 0.37606 0.41811 0.42861 0.43055 0.43538 Eigenvalues --- 0.43936 0.45131 0.46151 0.46606 0.46922 Eigenvalues --- 0.47266 0.47537 0.48150 0.48211 0.48515 Eigenvalues --- 0.49552 0.49752 0.50280 0.52068 0.52901 Eigenvalues --- 0.53839 0.54156 0.56485 0.57031 0.62582 Eigenvalues --- 0.64892 0.65716 1.29459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-3.62950445D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77066059D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 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1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 0.00000 0.00000 -0.00000 -0.00000 1.92979 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92138 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 -0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.977839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573170 2.602390 2 9 0 -3.555966 -0.942260 1.735046 3 9 0 -6.925343 -0.954857 -1.503800 4 8 0 -0.782273 0.312679 -1.216037 5 7 0 -2.180277 1.986193 0.808042 6 7 0 1.562384 -1.045278 0.237840 7 7 0 -1.971438 2.726867 -0.301235 8 7 0 -3.793169 3.458433 0.801932 9 7 0 8.655578 0.780418 -1.744293 10 6 0 -1.502348 -0.185903 -0.116569 11 6 0 -0.864623 -1.548211 0.272388 12 6 0 -1.373798 0.812791 1.053173 13 6 0 -2.968285 -0.396084 -0.486350 14 6 0 -0.773471 -2.475653 -0.936042 15 6 0 0.490710 -1.367168 0.889009 16 6 0 -3.929218 -0.766697 0.446882 17 6 0 -3.407851 -0.222480 -1.795839 18 6 0 2.654874 -0.936544 1.066529 19 6 0 -5.260995 -0.960858 0.140628 20 6 0 -4.735428 -0.407296 -2.156520 21 6 0 -3.275410 2.425743 1.441467 22 6 0 2.395060 -1.185979 2.386774 23 6 0 -5.638979 -0.773569 -1.176843 24 6 0 3.951077 -0.572954 0.484812 25 6 0 -2.963676 3.596883 -0.256574 26 6 0 5.120252 -0.544680 1.252210 27 6 0 4.025840 -0.245098 -0.872695 28 6 0 6.330428 -0.196263 0.684975 29 6 0 5.231508 0.104018 -1.451126 30 6 0 6.392599 0.130813 -0.673646 31 6 0 7.641066 0.489388 -1.264457 32 1 0 -1.520558 -1.988217 1.024417 33 1 0 -0.330049 1.111107 1.134371 34 1 0 -1.696950 0.379135 1.994461 35 1 0 -0.096414 -2.052508 -1.673595 36 1 0 -1.753602 -2.609441 -1.390739 37 1 0 -0.395706 -3.450308 -0.632514 38 1 0 -1.018352 1.250859 -1.305925 39 1 0 -2.679195 0.058498 -2.541332 40 1 0 -5.972367 -1.243644 0.900847 41 1 0 -5.069649 -0.271753 -3.174079 42 1 0 -3.644163 1.973907 2.347053 43 1 0 3.069483 -1.163972 3.225224 44 1 0 -3.084417 4.355389 -1.011574 45 1 0 5.089823 -0.802503 2.301317 46 1 0 3.122185 -0.267635 -1.463136 47 1 0 7.229048 -0.178188 1.284238 48 1 0 5.281150 0.356867 -2.500325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523467 4.239944 6.279073 0.000000 5 N 4.942813 3.365664 6.042353 2.975224 0.000000 6 N 2.557727 5.333830 8.665044 3.074934 4.849996 7 N 5.855496 4.485494 6.288276 2.842407 1.350076 8 N 7.009351 4.504782 5.882519 4.799319 2.183792 9 N 9.330046 12.813868 15.679097 9.464188 11.197502 10 C 3.789012 2.866688 5.650183 1.405675 2.456114 11 C 2.830616 3.122479 6.343441 2.384345 3.809185 12 C 3.545647 2.882188 6.362573 2.397776 1.444774 13 C 4.969487 2.361838 4.123801 2.411107 2.823412 14 C 3.953878 4.150697 6.362444 2.802369 4.992895 15 C 1.743993 4.155949 7.803420 2.978857 4.287862 16 C 5.207840 1.352592 3.580129 3.719357 3.281408 17 C 6.196307 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246717 9.919046 4.310992 5.655785 19 C 6.517453 2.334446 2.339707 4.849885 4.315249 20 C 7.349436 4.101414 2.349807 4.126779 4.587615 21 C 5.786422 3.392395 5.781441 4.212256 1.339309 22 C 1.710950 5.991565 10.102469 5.032064 5.786949 23 C 7.459576 3.584201 1.339588 4.976853 4.849606 24 C 3.972343 7.619394 11.063315 5.107038 6.651858 25 C 6.974159 4.992111 6.161876 4.057719 2.083613 26 C 4.695259 8.698732 12.363664 6.455006 7.739530 27 C 4.961883 8.047989 10.992291 4.852520 6.805838 28 C 6.066074 9.969952 13.456658 7.379931 8.786943 29 C 6.276552 9.405641 12.202992 6.021991 7.973768 30 C 6.749781 10.292095 13.387882 7.197642 8.895619 31 C 8.172932 11.679904 14.639788 8.425332 10.148619 32 H 2.789929 2.396227 6.055693 3.295272 4.034598 33 H 3.242036 3.870874 7.397706 2.523175 2.072585 34 H 3.183082 2.295500 6.430665 3.338914 2.055196 35 H 4.383787 4.981965 6.918665 2.504770 5.178041 36 H 4.821771 3.974737 5.431144 3.084280 5.112391 37 H 3.909446 4.677915 7.044329 3.827533 5.900462 38 H 5.133291 4.527334 6.308476 0.971594 2.521833 39 H 6.389698 4.478577 4.486996 2.327945 3.896567 40 H 6.934935 2.574047 2.602669 5.817251 4.982009 41 H 8.297132 5.180765 2.588448 4.749430 5.413324 42 H 5.647105 2.981000 5.845756 4.862684 2.124069 43 H 2.443399 6.794583 11.059111 6.061462 6.582271 44 H 7.928043 5.985929 6.572192 4.656734 3.121146 45 H 4.425354 8.665440 12.604218 6.935194 7.928496 46 H 4.888333 7.435132 10.071084 3.955075 6.193068 47 H 6.764522 10.821439 14.447253 8.406758 9.666783 48 H 7.096623 9.885378 12.317148 6.198100 8.323033 6 7 8 9 10 6 N 0.000000 7 N 5.196882 0.000000 8 N 7.020225 2.251859 0.000000 9 N 7.587847 10.899750 12.985620 0.000000 10 C 3.202611 2.956074 4.401441 10.332798 0.000000 11 C 2.478809 4.453131 5.824370 10.006184 1.553662 12 C 3.569083 2.419769 3.593870 10.412264 1.543442 13 C 4.633882 3.283412 4.146975 11.750777 1.526396 14 C 2.979964 5.376274 6.881316 10.008108 2.538849 15 C 1.294650 4.923411 6.453342 8.843725 2.525640 16 C 5.502636 4.074012 4.242204 12.867475 2.558222 17 C 5.432870 3.604965 4.521726 12.105154 2.540123 18 C 1.375531 6.057568 7.807887 6.845226 4.386990 19 C 6.824593 4.961425 4.703399 14.151182 3.846314 20 C 6.767748 4.572165 4.958240 13.449893 3.829258 21 C 6.074616 2.197277 1.320427 12.458115 3.520216 22 C 2.308910 6.449966 7.897877 7.754129 4.738847 23 C 7.344030 5.144959 5.023187 14.389970 4.310597 24 C 2.447436 6.825165 8.736475 5.378926 5.500120 25 C 6.502255 1.320401 1.351911 12.047939 4.057653 26 C 3.733359 7.962931 9.781448 4.820108 6.772083 27 C 2.818190 6.717626 8.812345 4.821393 5.579973 28 C 4.863641 8.856539 10.763721 3.501652 7.873688 29 C 4.199519 7.751389 9.888032 3.502530 6.870948 30 C 5.054204 8.765575 10.816665 2.586377 7.920911 31 C 6.446897 9.916368 11.992787 1.159385 9.239897 32 H 3.318488 4.918603 5.905951 10.903432 2.133194 33 H 3.005839 2.714001 4.196862 9.441269 2.149738 34 H 3.967105 3.295058 3.911308 11.014269 2.193989 35 H 2.723913 5.314274 7.082704 9.199338 2.808059 36 H 4.011812 5.450748 6.766589 10.952953 2.749577 37 H 3.221149 6.383586 7.831417 10.052901 3.485283 38 H 3.783603 2.023950 4.125052 9.695277 1.926941 39 H 5.189712 3.555158 4.896725 11.385671 2.706321 40 H 7.566465 5.763453 5.183456 15.002345 4.704787 41 H 7.498226 5.181107 5.599317 13.839552 4.699082 42 H 6.377491 3.221550 2.147887 13.017187 3.914279 43 H 3.348119 7.279109 8.621773 7.725361 5.746812 44 H 7.233325 2.096517 2.143750 12.294094 4.891554 45 H 4.093862 8.312108 9.965504 5.620250 7.048623 46 H 2.435370 6.021799 8.175343 5.638785 4.817285 47 H 5.827339 9.777628 11.616665 3.482228 8.843054 48 H 4.826260 7.940588 10.142380 3.483926 7.210599 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515646 2.524658 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873249 3.846981 2.481471 0.000000 16 C 3.167485 3.064726 1.389845 3.846005 4.482389 17 C 3.535977 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392101 5.858622 4.258250 2.213720 19 C 4.437390 4.369081 2.443070 4.857128 5.814402 20 C 4.710033 4.805340 2.431540 4.633009 6.124469 21 C 4.792803 2.523592 3.431256 5.994659 5.373551 22 C 3.902226 4.469660 6.135491 4.769062 2.429543 23 C 5.049240 5.067670 2.784220 5.160256 6.495629 24 C 4.918050 5.531511 6.989422 5.287764 3.573275 25 C 5.581919 3.463282 3.999576 6.491099 6.155237 26 C 6.147019 6.637396 8.274606 6.576707 4.716043 27 C 5.189022 5.829596 7.006415 5.292709 4.106067 28 C 7.332581 7.778744 9.374327 7.634703 5.959443 29 C 6.546997 7.099574 8.271487 6.555897 5.487785 30 C 7.508752 7.985231 9.377571 7.629880 6.286344 31 C 8.880340 9.313634 10.674636 8.927696 7.694921 32 H 1.090598 2.804997 2.629300 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165103 2.622155 34 H 2.715321 1.085590 2.893386 4.194100 3.009561 35 H 2.152047 4.156550 3.521496 1.086941 2.716862 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687454 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752822 3.734845 39 H 3.713652 3.897883 2.124422 3.553964 4.883447 40 H 5.155267 5.039738 3.415726 5.649825 6.464268 41 H 5.584777 5.718848 3.413953 5.321949 6.973250 42 H 4.943217 2.859523 3.755242 6.230423 5.512336 43 H 4.933971 5.326175 7.128821 5.814201 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010093 45 H 6.334671 6.778306 8.536356 6.903487 4.844099 46 H 4.532831 5.264313 6.169638 4.508803 3.696785 47 H 8.270931 8.662816 10.352201 8.616745 6.853836 48 H 7.006267 7.558012 8.525034 6.865026 6.116224 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742379 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407101 4.184588 6.827432 4.135674 4.806586 22 C 6.628384 7.217780 1.368491 7.981919 8.490684 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882768 7.712200 1.466539 9.226657 9.080718 25 C 4.524153 4.141759 7.339664 5.119419 4.773086 26 C 9.087946 9.062171 2.503222 10.448880 10.429417 27 C 8.080613 7.490826 2.473507 9.369335 8.856316 28 C 10.278250 10.049338 3.768726 11.629360 11.426802 29 C 9.395717 8.652396 3.749720 10.665846 10.004941 30 C 10.421181 9.870813 4.258878 11.732904 11.239282 31 C 11.763414 11.084570 5.685850 13.059122 12.440958 32 H 2.761757 3.825382 4.306045 3.978369 4.790935 33 H 4.117379 4.453925 3.620393 5.440110 5.704636 34 H 2.948043 4.201845 4.640091 4.234938 5.203985 35 H 4.565098 3.785440 4.040203 5.581756 4.945745 36 H 3.392029 2.932273 5.317087 4.167099 3.785122 37 H 4.566462 4.565656 4.302534 5.519615 5.515044 38 H 3.951709 2.849640 4.889362 4.998422 4.158081 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146630 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347061 4.695052 7.056085 4.011895 5.209909 43 H 7.540480 8.249445 2.209884 8.885542 9.510645 44 H 5.392267 4.655810 8.078523 5.858971 5.169130 45 H 9.207785 9.451644 2.733430 10.575116 10.796483 46 H 7.322535 6.538662 2.658011 8.563313 7.889384 47 H 11.205106 11.073953 4.641720 12.566685 12.451505 48 H 9.735466 8.736743 4.614400 10.947504 10.051566 21 22 23 24 25 21 C 0.000000 22 C 6.789136 0.000000 23 C 4.762101 8.798592 0.000000 24 C 7.882226 2.532676 9.735015 0.000000 25 C 2.086167 7.653699 5.206246 8.108699 0.000000 26 C 8.907658 3.020790 11.032395 1.398810 9.207543 27 C 8.111535 3.764152 9.684034 1.398536 7.999610 28 C 9.985956 4.400316 12.127092 2.417286 10.082402 29 C 9.280365 4.943582 10.909303 2.417778 8.988220 30 C 10.159272 5.203886 12.076008 2.792551 9.986364 31 C 11.412316 6.607490 13.340253 4.219541 11.096527 32 H 4.768279 4.222755 4.825175 5.677405 5.909050 33 H 3.240020 3.777742 6.089208 4.646077 3.879407 34 H 2.643093 4.398640 5.188978 5.923320 4.126216 35 H 6.313823 4.841994 5.709858 4.819750 6.491899 36 H 5.974142 5.788545 4.302595 6.341005 6.424100 37 H 6.864552 4.693790 5.912118 5.331239 7.509908 38 H 3.744706 5.587986 5.046302 5.588225 3.223236 39 H 4.671404 7.182132 3.363702 7.315517 4.221519 40 H 4.585875 8.498537 2.156133 9.954780 5.815716 41 H 5.639064 9.353116 2.136565 9.739185 5.283305 42 H 1.077135 6.816060 4.893441 8.224483 3.142609 43 H 7.505033 1.076257 9.765650 2.938770 8.437279 44 H 3.126886 8.501775 5.732304 8.719284 1.077002 45 H 9.007666 2.723252 11.278547 2.156183 9.526607 46 H 7.524642 4.024161 8.780429 2.138874 7.309446 47 H 10.823531 5.059513 13.114782 3.397059 10.978018 48 H 9.645346 5.881635 11.057970 3.397750 9.138340 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799709 6.115556 8.060043 7.489737 8.366107 33 H 5.697482 4.984113 6.802436 6.215299 7.030213 34 H 6.919437 6.431219 8.153811 7.742822 8.521810 35 H 6.168264 4.571778 7.093152 5.752117 6.919109 36 H 7.648417 6.265815 8.688128 7.493882 8.624604 37 H 6.513114 5.466363 7.587191 6.705885 7.675102 38 H 6.888430 5.279153 7.749995 6.355870 7.521733 39 H 8.694030 6.916214 9.573258 7.985602 9.262339 40 H 11.120171 10.203269 12.349185 11.527133 12.540356 41 H 11.113083 9.382165 12.035770 10.451011 11.738712 42 H 9.184602 8.609280 10.342370 9.833625 10.642284 43 H 2.912380 4.307191 4.245361 5.305695 5.284010 44 H 9.820996 8.469919 10.594107 9.349972 10.381477 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347430 3.321929 0.000000 34 H 9.890968 2.564460 1.773120 0.000000 35 H 8.154584 3.051489 4.236475 4.682866 0.000000 36 H 9.893356 2.504638 4.716478 4.516013 1.771004 37 H 8.972751 2.479602 4.892107 4.822746 1.768409 38 H 8.692933 4.021730 2.539358 3.480365 3.449258 39 H 10.407875 4.271540 4.487457 4.651993 3.446748 40 H 13.893074 4.515337 6.118426 4.701978 6.465975 41 H 12.875880 5.759312 6.552775 6.205849 5.491413 42 H 11.941658 4.685882 3.632956 2.541507 6.705531 43 H 6.617417 5.156686 4.593961 5.158958 5.900070 44 H 11.403767 6.843409 4.766233 5.174157 7.101237 45 H 4.570839 6.836192 5.865039 6.895702 6.652780 46 H 4.586158 5.541063 4.534964 5.966351 3.686387 47 H 2.666694 8.938641 7.669726 8.971536 8.119374 48 H 2.667235 8.011645 6.727960 8.300450 5.950358 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930610 4.789796 0.000000 39 H 3.049341 4.601047 2.388798 0.000000 40 H 4.991467 6.190292 5.969476 4.938538 0.000000 41 H 4.431845 6.197461 4.713953 2.494736 4.285381 42 H 6.209057 6.989450 4.556526 5.338190 4.226663 43 H 6.830714 5.667188 6.563012 8.233766 9.336173 44 H 7.100963 8.264488 3.740771 4.579043 6.583827 45 H 7.983030 6.760862 7.385004 9.195119 11.159210 46 H 5.409492 4.816108 4.413002 5.909728 9.447322 47 H 9.682690 8.515725 8.761890 10.623760 13.249888 48 H 7.714784 7.085901 6.473758 7.966040 11.864706 41 42 43 44 45 41 H 0.000000 42 H 6.128450 0.000000 43 H 10.391950 7.462608 0.000000 44 H 5.479783 4.155135 9.288934 0.000000 45 H 11.553205 9.164772 2.250786 10.217499 0.000000 46 H 8.368602 8.082420 4.773564 7.752301 4.281213 47 H 13.082175 11.134981 4.694803 11.497461 2.449593 48 H 10.391735 10.284605 6.323475 9.390807 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897527 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1210576080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0812350307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3581 769. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000554 -0.000003353 -0.000002189 2 9 0.000000405 -0.000003634 -0.000000997 3 9 0.000000163 -0.000000253 -0.000000822 4 8 -0.000000161 0.000001402 0.000000513 5 7 -0.000000852 -0.000001873 0.000003191 6 7 0.000000368 0.000000177 -0.000001302 7 7 -0.000000880 -0.000000160 0.000003946 8 7 -0.000001090 -0.000002574 0.000005138 9 7 -0.000000490 0.000005280 0.000000741 10 6 -0.000000038 -0.000000503 0.000000029 11 6 0.000000494 -0.000000560 -0.000001972 12 6 -0.000000186 -0.000001991 0.000001377 13 6 0.000000062 -0.000000318 -0.000000341 14 6 0.000000750 0.000001029 -0.000003259 15 6 0.000000564 -0.000001050 -0.000001749 16 6 0.000000248 -0.000001927 -0.000000670 17 6 0.000000026 0.000001349 0.000000115 18 6 0.000000269 -0.000000559 -0.000001347 19 6 0.000000256 -0.000001979 -0.000000940 20 6 -0.000000090 0.000001368 -0.000000159 21 6 -0.000000643 -0.000003096 0.000003622 22 6 0.000000520 -0.000002549 -0.000001552 23 6 0.000000246 -0.000000266 -0.000000550 24 6 0.000000229 0.000000640 -0.000000913 25 6 -0.000001380 -0.000000561 0.000005386 26 6 0.000000265 0.000000028 -0.000000961 27 6 -0.000000027 0.000002574 -0.000000475 28 6 -0.000000028 0.000001174 -0.000000507 29 6 -0.000000068 0.000003734 0.000000122 30 6 -0.000000123 0.000003085 -0.000000149 31 6 -0.000000161 0.000004402 0.000000409 32 1 0.000000693 -0.000001959 -0.000002492 33 1 -0.000000313 -0.000001700 0.000001679 34 1 -0.000000094 -0.000003330 0.000000733 35 1 0.000000537 0.000002291 -0.000002670 36 1 0.000000738 0.000001325 -0.000003399 37 1 0.000001091 0.000000735 -0.000004632 38 1 -0.000000522 0.000001527 0.000001937 39 1 -0.000000176 0.000002623 0.000000370 40 1 0.000000468 -0.000003265 -0.000001255 41 1 -0.000000150 0.000002701 0.000000050 42 1 -0.000000596 -0.000004415 0.000003064 43 1 0.000000549 -0.000003424 -0.000001658 44 1 -0.000001555 0.000000367 0.000006342 45 1 0.000000358 -0.000001477 -0.000001225 46 1 -0.000000052 0.000003062 -0.000000388 47 1 0.000000114 0.000000664 -0.000000516 48 1 -0.000000292 0.000005241 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006342 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000042 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 19 112 DE= 2.09D-11 DEPred=-1.98D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00171 0.00225 0.00300 0.00374 0.00644 Eigenvalues --- 0.00793 0.01000 0.01421 0.01516 0.01602 Eigenvalues --- 0.01869 0.01899 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02189 0.02204 0.02229 0.02238 Eigenvalues --- 0.02242 0.02247 0.02256 0.02288 0.02312 Eigenvalues --- 0.02318 0.02320 0.02328 0.02335 0.02480 Eigenvalues --- 0.02532 0.02575 0.03267 0.03295 0.04064 Eigenvalues --- 0.04704 0.04943 0.05277 0.05625 0.05668 Eigenvalues --- 0.05710 0.05758 0.06016 0.06509 0.06623 Eigenvalues --- 0.07792 0.08359 0.08750 0.09356 0.12390 Eigenvalues --- 0.14940 0.15357 0.15602 0.15940 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16012 0.16021 Eigenvalues --- 0.16037 0.16062 0.16140 0.16707 0.17476 Eigenvalues --- 0.18719 0.19859 0.21254 0.21967 0.22295 Eigenvalues --- 0.22829 0.23055 0.23374 0.24061 0.24203 Eigenvalues --- 0.24408 0.24744 0.24939 0.25057 0.25148 Eigenvalues --- 0.25253 0.25905 0.26121 0.27428 0.28095 Eigenvalues --- 0.29115 0.29696 0.29823 0.31772 0.32480 Eigenvalues --- 0.33130 0.33348 0.34289 0.34955 0.34972 Eigenvalues --- 0.35071 0.35132 0.35421 0.35514 0.35934 Eigenvalues --- 0.35957 0.35993 0.36012 0.36059 0.36133 Eigenvalues --- 0.36160 0.36319 0.36559 0.36651 0.36676 Eigenvalues --- 0.37644 0.41830 0.42890 0.43044 0.43561 Eigenvalues --- 0.43981 0.45062 0.46210 0.46675 0.47183 Eigenvalues --- 0.47243 0.47601 0.48121 0.48171 0.48544 Eigenvalues --- 0.49172 0.49767 0.50041 0.52001 0.52942 Eigenvalues --- 0.53749 0.54156 0.56747 0.57010 0.62582 Eigenvalues --- 0.65103 0.65766 1.29371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.24411119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71268098D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53145 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 -0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 -0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 -0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 -0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92432 -0.00000 0.00000 0.00000 0.00000 1.92432 A58 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A59 2.25091 0.00000 0.00000 0.00000 0.00000 2.25091 A60 2.06747 0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A62 2.13212 0.00000 0.00000 0.00000 0.00000 2.13212 A63 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 -0.00000 0.00000 0.00000 0.00000 2.08334 A65 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A66 2.00433 -0.00000 0.00000 0.00000 0.00000 2.00433 A67 2.12302 0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A70 2.09924 -0.00000 0.00000 0.00000 0.00000 2.09924 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10843 -0.00000 0.00000 0.00000 0.00000 2.10843 A73 2.07280 -0.00000 0.00000 0.00000 0.00000 2.07280 A74 2.10196 0.00000 0.00000 -0.00000 -0.00000 2.10196 A75 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10048 A77 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 -0.00000 0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D5 -2.88293 0.00000 0.00000 0.00001 0.00001 -2.88293 D6 -0.80604 -0.00000 0.00000 0.00001 0.00001 -0.80603 D7 1.31713 0.00000 0.00000 0.00001 0.00001 1.31714 D8 3.02620 -0.00000 0.00000 -0.00001 -0.00001 3.02619 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01322 -0.00000 0.00000 -0.00001 -0.00001 -1.01323 D11 1.06158 -0.00000 0.00000 -0.00001 -0.00001 1.06158 D12 3.12968 -0.00000 0.00000 -0.00001 -0.00001 3.12967 D13 1.96784 -0.00000 0.00000 -0.00002 -0.00002 1.96782 D14 -2.24055 0.00000 0.00000 -0.00002 -0.00002 -2.24056 D15 -0.17246 -0.00000 0.00000 -0.00002 -0.00002 -0.17247 D16 -0.02138 0.00000 0.00000 0.00000 0.00000 -0.02138 D17 3.12590 0.00000 0.00000 0.00000 0.00000 3.12590 D18 -3.01538 0.00000 0.00000 0.00001 0.00001 -3.01537 D19 0.13190 -0.00000 0.00000 0.00001 0.00001 0.13191 D20 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.13032 -0.00000 0.00000 -0.00000 -0.00000 3.13031 D22 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D23 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D24 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D25 3.13205 0.00000 0.00000 0.00000 0.00000 3.13205 D26 0.01740 -0.00000 0.00000 -0.00000 -0.00000 0.01740 D27 -3.13018 -0.00000 0.00000 -0.00000 -0.00000 -3.13018 D28 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00812 D29 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D30 -0.91864 -0.00000 0.00000 -0.00001 -0.00001 -0.91865 D31 1.23423 0.00000 0.00000 -0.00001 -0.00001 1.23423 D32 -2.99908 -0.00000 0.00000 -0.00001 -0.00001 -2.99909 D33 -2.97987 -0.00000 0.00000 -0.00001 -0.00001 -2.97988 D34 -0.82700 0.00000 0.00000 -0.00001 -0.00001 -0.82701 D35 1.22287 -0.00000 0.00000 -0.00001 -0.00001 1.22286 D36 1.17620 -0.00000 0.00000 -0.00001 -0.00001 1.17619 D37 -2.95411 0.00000 0.00000 -0.00001 -0.00001 -2.95412 D38 -0.90424 -0.00000 0.00000 -0.00001 -0.00001 -0.90425 D39 1.28843 0.00000 0.00000 -0.00000 -0.00000 1.28842 D40 -0.79379 -0.00000 0.00000 -0.00000 -0.00000 -0.79379 D41 -2.89761 -0.00000 0.00000 -0.00000 -0.00000 -2.89761 D42 -2.94919 0.00000 0.00000 -0.00000 -0.00000 -2.94919 D43 1.25178 -0.00000 0.00000 -0.00000 -0.00000 1.25178 D44 -0.85204 0.00000 0.00000 -0.00000 -0.00000 -0.85204 D45 -0.83386 0.00000 0.00000 -0.00000 -0.00000 -0.83386 D46 -2.91608 -0.00000 0.00000 -0.00000 -0.00000 -2.91608 D47 1.26329 -0.00000 0.00000 -0.00000 -0.00000 1.26329 D48 -3.03770 -0.00000 0.00000 -0.00001 -0.00001 -3.03771 D49 0.10451 -0.00000 0.00000 -0.00001 -0.00001 0.10450 D50 1.18644 -0.00000 0.00000 -0.00001 -0.00001 1.18643 D51 -1.95454 -0.00000 0.00000 -0.00001 -0.00001 -1.95455 D52 -0.93475 0.00000 0.00000 -0.00001 -0.00001 -0.93475 D53 2.20746 0.00000 0.00000 -0.00001 -0.00001 2.20745 D54 1.12727 -0.00000 0.00000 -0.00000 -0.00000 1.12727 D55 -0.97174 -0.00000 0.00000 -0.00000 -0.00000 -0.97174 D56 -3.06664 -0.00000 0.00000 -0.00000 -0.00000 -3.06665 D57 -1.03969 0.00000 0.00000 -0.00000 -0.00000 -1.03969 D58 -3.13870 0.00000 0.00000 -0.00000 -0.00000 -3.13870 D59 1.04958 0.00000 0.00000 -0.00000 -0.00000 1.04958 D60 -3.11192 -0.00000 0.00000 -0.00000 -0.00000 -3.11192 D61 1.07225 -0.00000 0.00000 -0.00000 -0.00000 1.07225 D62 -1.02265 -0.00000 0.00000 -0.00000 -0.00000 -1.02265 D63 1.84810 -0.00000 0.00000 -0.00002 -0.00002 1.84808 D64 -1.28614 -0.00000 0.00000 -0.00002 -0.00002 -1.28616 D65 -2.27359 -0.00000 0.00000 -0.00002 -0.00002 -2.27362 D66 0.87536 -0.00000 0.00000 -0.00002 -0.00002 0.87533 D67 -0.18328 -0.00000 0.00000 -0.00002 -0.00002 -0.18330 D68 2.96567 -0.00000 0.00000 -0.00002 -0.00002 2.96565 D69 0.00602 -0.00000 0.00000 0.00000 0.00000 0.00602 D70 3.13936 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D71 -3.13616 -0.00000 0.00000 0.00000 0.00000 -3.13616 D72 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D73 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D74 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D75 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D76 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D77 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D78 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D79 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D80 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D81 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13576 0.00000 0.00000 -0.00000 -0.00000 3.13576 D84 -0.00600 -0.00000 0.00000 -0.00000 -0.00000 -0.00600 D85 0.00376 0.00000 0.00000 0.00000 0.00000 0.00377 D86 -3.13807 0.00000 0.00000 -0.00000 -0.00000 -3.13807 D87 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14110 D88 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D89 -3.05526 -0.00000 0.00000 -0.00004 -0.00004 -3.05529 D90 0.08619 -0.00000 0.00000 -0.00004 -0.00004 0.08615 D91 0.08974 -0.00000 0.00000 -0.00004 -0.00004 0.08970 D92 -3.05200 -0.00000 0.00000 -0.00004 -0.00004 -3.05204 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D95 -0.00295 0.00000 0.00000 -0.00000 -0.00000 -0.00295 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13976 0.00000 0.00000 0.00000 0.00000 3.13977 D98 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D99 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13887 -0.00000 0.00000 -0.00000 -0.00000 -3.13887 D102 0.00939 -0.00000 0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.148213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573133 2.602391 2 9 0 -3.555968 -0.942296 1.735034 3 9 0 -6.925334 -0.954864 -1.503823 4 8 0 -0.782273 0.312707 -1.216019 5 7 0 -2.180299 1.986192 0.808068 6 7 0 1.562391 -1.045273 0.237836 7 7 0 -1.971451 2.726883 -0.301195 8 7 0 -3.793213 3.458408 0.801948 9 7 0 8.655599 0.780350 -1.744314 10 6 0 -1.502351 -0.185891 -0.116560 11 6 0 -0.864617 -1.548199 0.272386 12 6 0 -1.373815 0.812792 1.053193 13 6 0 -2.968284 -0.396078 -0.486351 14 6 0 -0.773462 -2.475631 -0.936051 15 6 0 0.490715 -1.367152 0.889007 16 6 0 -3.929218 -0.766715 0.446872 17 6 0 -3.407847 -0.222454 -1.795838 18 6 0 2.654880 -0.936529 1.066527 19 6 0 -5.260992 -0.960882 0.140610 20 6 0 -4.735422 -0.407274 -2.156526 21 6 0 -3.275450 2.425719 1.441480 22 6 0 2.395062 -1.185945 2.386774 23 6 0 -5.638973 -0.773573 -1.176859 24 6 0 3.951086 -0.572953 0.484806 25 6 0 -2.963702 3.596885 -0.256542 26 6 0 5.120251 -0.544629 1.252216 27 6 0 4.025861 -0.245162 -0.872715 28 6 0 6.330431 -0.196229 0.684977 29 6 0 5.231533 0.103936 -1.451150 30 6 0 6.392614 0.130780 -0.673659 31 6 0 7.641085 0.489336 -1.264473 32 1 0 -1.520549 -1.988214 1.024413 33 1 0 -0.330069 1.111115 1.134402 34 1 0 -1.696971 0.379125 1.994474 35 1 0 -0.096409 -2.052476 -1.673602 36 1 0 -1.753594 -2.609421 -1.390747 37 1 0 -0.395690 -3.450286 -0.632532 38 1 0 -1.018351 1.250888 -1.305895 39 1 0 -2.679191 0.058543 -2.541324 40 1 0 -5.972364 -1.243687 0.900821 41 1 0 -5.069641 -0.271715 -3.174084 42 1 0 -3.644212 1.973868 2.347054 43 1 0 3.069484 -1.163931 3.225226 44 1 0 -3.084440 4.355398 -1.011533 45 1 0 5.089813 -0.802399 2.301336 46 1 0 3.122213 -0.267735 -1.463165 47 1 0 7.229043 -0.178116 1.284249 48 1 0 5.281183 0.356735 -2.500361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430252 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523449 4.239945 6.279074 0.000000 5 N 4.942790 3.365676 6.042351 2.975224 0.000000 6 N 2.557727 5.333836 8.665046 3.074940 4.850018 7 N 5.855468 4.485510 6.288286 2.842410 1.350076 8 N 7.009332 4.504790 5.882494 4.799311 2.183792 9 N 9.330048 12.813889 15.679103 9.464207 11.197562 10 C 3.788999 2.866687 5.650183 1.405675 2.456114 11 C 2.830616 3.122471 6.343442 2.384345 3.809185 12 C 3.545626 2.882193 6.362570 2.397776 1.444774 13 C 4.969481 2.361838 4.123801 2.411107 2.823411 14 C 3.953888 4.150681 6.362439 2.802371 4.992895 15 C 1.743993 4.155949 7.803422 2.978852 4.287865 16 C 5.207837 1.352592 3.580129 3.719358 3.281414 17 C 6.196303 3.606545 3.604776 2.741574 3.628404 18 C 2.534033 6.246725 9.919049 4.310989 5.655799 19 C 6.517453 2.334446 2.339707 4.849886 4.315253 20 C 7.349435 4.101414 2.349807 4.126780 4.587608 21 C 5.786406 3.392402 5.781419 4.212250 1.339309 22 C 1.710950 5.991568 10.102471 5.032050 5.786942 23 C 7.459577 3.584201 1.339588 4.976854 4.849604 24 C 3.972344 7.619406 11.063318 5.107042 6.651887 25 C 6.974134 4.992126 6.161872 4.057715 2.083613 26 C 4.695259 8.698738 12.363663 6.454998 7.739533 27 C 4.961885 8.048012 10.992299 4.852548 6.805909 28 C 6.066074 9.969961 13.456659 7.379929 8.786959 29 C 6.276554 9.405665 12.203001 6.022020 7.973845 30 C 6.749782 10.292113 13.387888 7.197656 8.895668 31 C 8.172933 11.679924 14.639794 8.425349 10.148675 32 H 2.789932 2.396218 6.055699 3.295273 4.034598 33 H 3.242004 3.870876 7.397704 2.523177 2.072585 34 H 3.183067 2.295503 6.430660 3.338914 2.055196 35 H 4.383795 4.981952 6.918655 2.504772 5.178042 36 H 4.821779 3.974716 5.431136 3.084287 5.112389 37 H 3.909465 4.677899 7.044326 3.827534 5.900462 38 H 5.133265 4.527340 6.308483 0.971594 2.521831 39 H 6.389692 4.478577 4.486996 2.327945 3.896556 40 H 6.934936 2.574047 2.602669 5.817252 4.982016 41 H 8.297132 5.180765 2.588447 4.749431 5.413314 42 H 5.647096 2.981001 5.845724 4.862678 2.124070 43 H 2.443399 6.794587 11.059114 6.061447 6.582260 44 H 7.928016 5.985945 6.572192 4.656731 3.121146 45 H 4.425353 8.665437 12.604215 6.935174 7.928469 46 H 4.888335 7.435161 10.071097 3.955124 6.193168 47 H 6.764521 10.821444 14.447252 8.406750 9.666784 48 H 7.096624 9.885409 12.317160 6.198143 8.323134 6 7 8 9 10 6 N 0.000000 7 N 5.196899 0.000000 8 N 7.020246 2.251859 0.000000 9 N 7.587847 10.899806 12.985698 0.000000 10 C 3.202620 2.956078 4.401434 10.332819 0.000000 11 C 2.478809 4.453134 5.824364 10.006185 1.553662 12 C 3.569106 2.419769 3.593869 10.412312 1.543442 13 C 4.633888 3.283420 4.146961 11.750792 1.526396 14 C 2.979957 5.376279 6.881305 10.008091 2.538848 15 C 1.294650 4.923410 6.453344 8.843725 2.525640 16 C 5.502641 4.074026 4.242198 12.867491 2.558221 17 C 5.432875 3.604966 4.521697 12.105164 2.540123 18 C 1.375531 6.057573 7.807905 6.845227 4.386994 19 C 6.824597 4.961439 4.703389 14.151195 3.846313 20 C 6.767751 4.572168 4.958208 13.449900 3.829258 21 C 6.074640 2.197278 1.320426 12.458188 3.520210 22 C 2.308910 6.449949 7.897875 7.754130 4.738842 23 C 7.344033 5.144968 5.023163 14.389978 4.310597 24 C 2.447436 6.825186 8.736510 5.378927 5.500130 25 C 6.502273 1.320401 1.351911 12.048008 4.057651 26 C 3.733361 7.962922 9.781457 4.820109 6.772083 27 C 2.818189 6.717696 8.812426 4.821393 5.580001 28 C 4.863642 8.856544 10.763745 3.501653 7.873693 29 C 4.199519 7.751466 9.888122 3.502529 6.870976 30 C 5.054204 8.765619 10.816728 2.586377 7.920929 31 C 6.446898 9.916420 11.992859 1.159385 9.239917 32 H 3.318487 4.918607 5.905945 10.903430 2.133195 33 H 3.005868 2.713998 4.196865 9.441326 2.149739 34 H 3.967130 3.295058 3.911308 11.014319 2.193988 35 H 2.723907 5.314278 7.082693 9.199323 2.808058 36 H 4.011807 5.450755 6.766573 10.952938 2.749577 37 H 3.221134 6.383590 7.831408 10.052869 3.485283 38 H 3.783608 2.023952 4.125046 9.695305 1.926942 39 H 5.189716 3.555153 4.896692 11.385679 2.706321 40 H 7.566469 5.763469 5.183453 15.002359 4.704786 41 H 7.498230 5.181106 5.599278 13.839556 4.699083 42 H 6.377517 3.221550 2.147886 13.017263 3.914272 43 H 3.348119 7.279087 8.621769 7.725363 5.746805 44 H 7.233340 2.096517 2.143750 12.294163 4.891553 45 H 4.093864 8.312067 9.965480 5.620250 7.048612 46 H 2.435368 6.021904 8.175451 5.638784 4.817327 47 H 5.827340 9.777615 11.616671 3.482229 8.843052 48 H 4.826258 7.940695 10.142499 3.483926 7.210637 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526028 3.889889 3.056798 0.000000 15 C 1.499975 2.873253 3.846982 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845993 4.482390 17 C 3.535982 3.650479 1.392163 3.571558 4.870063 18 C 3.659461 4.392116 5.858625 4.258248 2.213720 19 C 4.437388 4.369081 2.443070 4.857117 5.814403 20 C 4.710038 4.805336 2.431540 4.633011 6.124471 21 C 4.792798 2.523592 3.431242 5.994650 5.373555 22 C 3.902226 4.469656 6.135489 4.769067 2.429543 23 C 5.049241 5.067668 2.784220 5.160251 6.495630 24 C 4.918050 5.531539 6.989429 5.287756 3.573275 25 C 5.581918 3.463282 3.999573 6.491096 6.155237 26 C 6.147021 6.637402 8.274605 6.576711 4.716044 27 C 5.189021 5.829656 7.006435 5.292684 4.106067 28 C 7.332583 7.778760 9.374330 7.634703 5.959444 29 C 6.546997 7.099636 8.271508 6.555871 5.487785 30 C 7.508753 7.985273 9.377584 7.629867 6.286345 31 C 8.880341 9.313680 10.674650 8.927681 7.694922 32 H 1.090598 2.804994 2.629305 2.153864 2.109321 33 H 2.846183 1.088576 3.443639 4.165107 2.622158 34 H 2.715322 1.085590 2.893383 4.194100 3.009570 35 H 2.152047 4.156553 3.521489 1.086941 2.716863 36 H 2.163905 4.222394 2.681845 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727680 38 H 3.217062 2.425609 2.680744 3.752825 3.734837 39 H 3.713658 3.897877 2.124422 3.553975 4.883449 40 H 5.155263 5.039740 3.415726 5.649811 6.464269 41 H 5.584783 5.718842 3.413953 5.321954 6.973253 42 H 4.943212 2.859524 3.755224 6.230411 5.512344 43 H 4.933971 5.326168 7.128818 5.814207 3.485580 44 H 6.436499 4.442904 4.781823 7.211745 7.010090 45 H 6.334674 6.778288 8.536347 6.903504 4.844102 46 H 4.532829 5.264396 6.169667 4.508762 3.696784 47 H 8.270933 8.662820 10.352199 8.616751 6.853838 48 H 7.006266 7.558091 8.525062 6.864990 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615372 6.742380 0.000000 19 C 1.380260 2.780153 7.969877 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407094 4.184563 6.827453 4.135662 4.806559 22 C 6.628385 7.217777 1.368491 7.981921 8.490683 23 C 2.357925 2.380082 8.593447 1.383357 1.382146 24 C 7.882777 7.712203 1.466539 9.226664 9.080721 25 C 4.524159 4.141744 7.339674 5.119424 4.773072 26 C 9.087948 9.062168 2.503222 10.448882 10.429414 27 C 8.080632 7.490840 2.473507 9.369350 8.856327 28 C 10.278256 10.049338 3.768727 11.629364 11.426801 29 C 9.395737 8.652411 3.749720 10.665861 10.004952 30 C 10.421195 9.870820 4.258879 11.732915 11.239287 31 C 11.763430 11.084579 5.685851 13.059134 12.440964 32 H 2.761757 3.825391 4.306044 3.978371 4.790945 33 H 4.117380 4.453923 3.620410 5.440110 5.704633 34 H 2.948041 4.201839 4.640112 4.234935 5.203979 35 H 4.565086 3.785438 4.040202 5.581743 4.945740 36 H 3.392013 2.932280 5.317085 4.167083 3.785125 37 H 4.566452 4.565662 4.302528 5.519605 5.515048 38 H 3.951716 2.849644 4.889356 4.998430 4.158087 39 H 3.342594 1.079652 6.516062 3.859753 2.143161 40 H 2.146629 3.858968 8.634300 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347046 4.695024 7.056112 4.011873 5.209876 43 H 7.540481 8.249441 2.209884 8.885545 9.510643 44 H 5.392276 4.655798 8.078528 5.858980 5.169119 45 H 9.207781 9.451635 2.733431 10.575113 10.796476 46 H 7.322561 6.538685 2.658012 8.563333 7.889401 47 H 11.205108 11.073949 4.641720 12.566687 12.451501 48 H 9.735493 8.736765 4.614400 10.947525 10.051582 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762080 8.798594 0.000000 24 C 7.882263 2.532677 9.735020 0.000000 25 C 2.086167 7.653687 5.206242 8.108725 0.000000 26 C 8.907670 3.020789 11.032395 1.398810 9.207540 27 C 8.111612 3.764154 9.684046 1.398536 7.999686 28 C 9.985983 4.400316 12.127093 2.417286 10.082414 29 C 9.280449 4.943584 10.909315 2.417778 8.988306 30 C 10.159332 5.203887 12.076016 2.792551 9.986417 31 C 11.412384 6.607491 13.340261 4.219542 11.096589 32 H 4.768273 4.222756 4.825181 5.677404 5.909049 33 H 3.240023 3.777732 6.089207 4.646110 3.879407 34 H 2.643094 4.398645 5.188973 5.923351 4.126216 35 H 6.313815 4.841999 5.709848 4.819744 6.491895 36 H 5.974127 5.788548 4.302588 6.340999 6.424096 37 H 6.864545 4.693798 5.912115 5.331224 7.509905 38 H 3.744701 5.587965 5.046309 5.588229 3.223233 39 H 4.671378 7.182126 3.363702 7.315519 4.221497 40 H 4.585869 8.498541 2.156133 9.954788 5.815727 41 H 5.639033 9.353115 2.136565 9.739186 5.283285 42 H 1.077135 6.816071 4.893410 8.224525 3.142609 43 H 7.505033 1.076257 9.765651 2.938771 8.437263 44 H 3.126886 8.501760 5.732304 8.719306 1.077002 45 H 9.007648 2.723250 11.278542 2.156183 9.526570 46 H 7.524743 4.024164 8.780446 2.138874 7.309555 47 H 10.823542 5.059512 13.114781 3.397059 10.978011 48 H 9.645454 5.881637 11.057987 3.397750 9.138459 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799710 6.115553 8.060044 7.489733 8.366106 33 H 5.697487 4.984188 6.802454 6.215376 7.030264 34 H 6.919450 6.431276 8.153833 7.742881 8.521854 35 H 6.168270 4.571752 7.093153 5.752092 6.919098 36 H 7.648422 6.265794 8.688129 7.493860 8.624593 37 H 6.513119 5.466317 7.587188 6.705838 7.675076 38 H 6.888415 5.279194 7.749988 6.355914 7.521753 39 H 8.694024 6.916228 9.573255 7.985617 9.262345 40 H 11.120174 10.203283 12.349191 11.527149 12.540368 41 H 11.113079 9.382173 12.035768 10.451019 11.738715 42 H 9.184624 8.609357 10.342404 9.833709 10.642347 43 H 2.912378 4.307193 4.245360 5.305698 5.284011 44 H 9.820987 8.469994 10.594114 9.350058 10.381528 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347485 3.321924 0.000000 34 H 9.891015 2.564456 1.773120 0.000000 35 H 8.154570 3.051489 4.236483 4.682868 0.000000 36 H 9.893343 2.504637 4.716480 4.516008 1.771004 37 H 8.972721 2.479602 4.892109 4.822746 1.768408 38 H 8.692958 4.021731 2.539353 3.480363 3.449260 39 H 10.407883 4.271550 4.487453 4.651987 3.446752 40 H 13.893087 4.515336 6.118427 4.701976 6.465960 41 H 12.875884 5.759324 6.552772 6.205843 5.491411 42 H 11.941729 4.685874 3.632962 2.541508 6.705521 43 H 6.617419 5.156686 4.593946 5.158960 5.900076 44 H 11.403829 6.843409 4.766233 5.174157 7.101233 45 H 4.570839 6.836196 5.865014 6.895694 6.652798 46 H 4.586158 5.541058 4.535067 5.966425 3.686341 47 H 2.666694 8.938643 7.669729 8.971548 8.119382 48 H 2.667235 8.011640 6.728056 8.300523 5.950322 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930619 4.789797 0.000000 39 H 3.049358 4.601059 2.388799 0.000000 40 H 4.991446 6.190278 5.969484 4.938538 0.000000 41 H 4.431855 6.197469 4.713958 2.494737 4.285381 42 H 6.209036 6.989440 4.556521 5.338162 4.226647 43 H 6.830719 5.667198 6.562987 8.233759 9.336178 44 H 7.100962 8.264486 3.740769 4.579023 6.583841 45 H 7.983046 6.760890 7.384969 9.195107 11.159209 46 H 5.409457 4.816038 4.413074 5.909752 9.447341 47 H 9.682697 8.515733 8.761873 10.623753 13.249891 48 H 7.714752 7.085837 6.473824 7.966062 11.864726 41 42 43 44 45 41 H 0.000000 42 H 6.128414 0.000000 43 H 10.391947 7.462619 0.000000 44 H 5.479765 4.155134 9.288913 0.000000 45 H 11.553197 9.164766 2.250779 10.217455 0.000000 46 H 8.368616 8.082516 4.773568 7.752411 4.281213 47 H 13.082169 11.135002 4.694801 11.497448 2.449592 48 H 10.391748 10.284709 6.323479 9.390930 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897537 0.0621763 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1205265538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0807039627 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2740. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 3458 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2740. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2602 2150. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000615 -0.000003305 -0.000002133 2 9 0.000000317 -0.000003615 -0.000000925 3 9 0.000000160 -0.000000255 -0.000000805 4 8 -0.000000203 0.000001501 0.000000612 5 7 -0.000000537 -0.000001832 0.000002833 6 7 0.000000376 0.000000272 -0.000001398 7 7 -0.000001241 -0.000000382 0.000004030 8 7 -0.000001026 -0.000002030 0.000005095 9 7 -0.000000383 0.000005406 0.000000758 10 6 0.000000001 -0.000000344 0.000000006 11 6 0.000000526 -0.000000700 -0.000001975 12 6 -0.000000109 -0.000001836 0.000001451 13 6 0.000000120 -0.000000295 -0.000000333 14 6 0.000000731 0.000001011 -0.000003189 15 6 0.000000438 -0.000001166 -0.000001742 16 6 0.000000307 -0.000001940 -0.000000648 17 6 -0.000000096 0.000001330 -0.000000003 18 6 0.000000382 -0.000000544 -0.000001261 19 6 0.000000195 -0.000001976 -0.000000911 20 6 0.000000031 0.000001387 -0.000000148 21 6 -0.000000773 -0.000003323 0.000003709 22 6 0.000000535 -0.000002584 -0.000001714 23 6 0.000000239 -0.000000246 -0.000000640 24 6 0.000000135 0.000000658 -0.000000890 25 6 -0.000001234 -0.000000715 0.000005300 26 6 0.000000224 -0.000000033 -0.000000932 27 6 0.000000014 0.000002563 -0.000000375 28 6 0.000000060 0.000001171 -0.000000512 29 6 -0.000000158 0.000003802 -0.000000021 30 6 -0.000000119 0.000003116 0.000000035 31 6 -0.000000285 0.000004219 0.000000330 32 1 0.000000687 -0.000001917 -0.000002528 33 1 -0.000000344 -0.000001692 0.000001726 34 1 -0.000000063 -0.000003371 0.000000783 35 1 0.000000578 0.000002310 -0.000002742 36 1 0.000000772 0.000001333 -0.000003381 37 1 0.000001101 0.000000743 -0.000004634 38 1 -0.000000568 0.000001410 0.000001924 39 1 -0.000000207 0.000002614 0.000000385 40 1 0.000000434 -0.000003266 -0.000001221 41 1 -0.000000115 0.000002682 0.000000075 42 1 -0.000000636 -0.000004563 0.000003136 43 1 0.000000544 -0.000003452 -0.000001655 44 1 -0.000001565 0.000000354 0.000006383 45 1 0.000000367 -0.000001501 -0.000001257 46 1 -0.000000019 0.000003099 -0.000000418 47 1 0.000000093 0.000000639 -0.000000520 48 1 -0.000000301 0.000005265 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006383 RMS 0.000001917 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 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 19 113 DE= 3.37D-11 DEPred=-1.15D-11 R=-2.93D+00 Trust test=-2.93D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00204 0.00245 0.00324 0.00338 0.00645 Eigenvalues --- 0.00795 0.01001 0.01354 0.01508 0.01602 Eigenvalues --- 0.01866 0.01900 0.01950 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02201 0.02229 0.02238 Eigenvalues --- 0.02242 0.02247 0.02256 0.02288 0.02313 Eigenvalues --- 0.02318 0.02320 0.02328 0.02336 0.02479 Eigenvalues --- 0.02532 0.02568 0.03264 0.03292 0.04061 Eigenvalues --- 0.04790 0.04942 0.05277 0.05620 0.05671 Eigenvalues --- 0.05754 0.05815 0.06006 0.06555 0.06639 Eigenvalues --- 0.07782 0.08357 0.08736 0.09321 0.12350 Eigenvalues --- 0.14801 0.15342 0.15578 0.15918 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16036 0.16061 0.16140 0.16696 0.17483 Eigenvalues --- 0.18625 0.19811 0.21238 0.21952 0.22259 Eigenvalues --- 0.22803 0.23019 0.23278 0.24024 0.24131 Eigenvalues --- 0.24409 0.24712 0.24943 0.25062 0.25114 Eigenvalues --- 0.25240 0.25874 0.26055 0.27375 0.28033 Eigenvalues --- 0.29070 0.29627 0.29810 0.31734 0.32533 Eigenvalues --- 0.33112 0.33313 0.34319 0.34955 0.34972 Eigenvalues --- 0.35070 0.35144 0.35419 0.35500 0.35933 Eigenvalues --- 0.35953 0.35987 0.36010 0.36060 0.36121 Eigenvalues --- 0.36152 0.36304 0.36550 0.36624 0.36675 Eigenvalues --- 0.37561 0.41822 0.42887 0.43058 0.43557 Eigenvalues --- 0.43965 0.45098 0.46092 0.46682 0.46914 Eigenvalues --- 0.47233 0.47470 0.48048 0.48165 0.48517 Eigenvalues --- 0.49202 0.49484 0.49990 0.51950 0.52909 Eigenvalues --- 0.53755 0.54093 0.56605 0.57019 0.62549 Eigenvalues --- 0.65117 0.65731 1.29352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.67527769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03632503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53145 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49525 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92979 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 -0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 -0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 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0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 0.00000 0.00000 2.06747 A61 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A62 2.13212 0.00000 0.00000 0.00000 0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A68 2.15582 -0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 -0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 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-0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.760568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573183 2.602388 2 9 0 -3.555964 -0.942250 1.735049 3 9 0 -6.925346 -0.954852 -1.503792 4 8 0 -0.782274 0.312671 -1.216043 5 7 0 -2.180270 1.986193 0.808034 6 7 0 1.562382 -1.045280 0.237841 7 7 0 -1.971435 2.726861 -0.301247 8 7 0 -3.793156 3.458439 0.801928 9 7 0 8.655571 0.780439 -1.744286 10 6 0 -1.502348 -0.185907 -0.116573 11 6 0 -0.864624 -1.548215 0.272388 12 6 0 -1.373792 0.812790 1.053167 13 6 0 -2.968285 -0.396086 -0.486351 14 6 0 -0.773474 -2.475660 -0.936040 15 6 0 0.490709 -1.367173 0.889008 16 6 0 -3.929218 -0.766692 0.446885 17 6 0 -3.407852 -0.222487 -1.795839 18 6 0 2.654873 -0.936549 1.066530 19 6 0 -5.260996 -0.960850 0.140633 20 6 0 -4.735431 -0.407300 -2.156517 21 6 0 -3.275397 2.425750 1.441464 22 6 0 2.395059 -1.185990 2.386774 23 6 0 -5.638981 -0.773567 -1.176837 24 6 0 3.951075 -0.572954 0.484814 25 6 0 -2.963669 3.596882 -0.256584 26 6 0 5.120251 -0.544691 1.252210 27 6 0 4.025835 -0.245082 -0.872689 28 6 0 6.330427 -0.196269 0.684975 29 6 0 5.231502 0.104039 -1.451119 30 6 0 6.392594 0.130823 -0.673642 31 6 0 7.641061 0.489403 -1.264451 32 1 0 -1.520560 -1.988218 1.024418 33 1 0 -0.330043 1.111104 1.134361 34 1 0 -1.696943 0.379138 1.994456 35 1 0 -0.096417 -2.052518 -1.673594 36 1 0 -1.753606 -2.609447 -1.390737 37 1 0 -0.395710 -3.450315 -0.632511 38 1 0 -1.018353 1.250850 -1.305934 39 1 0 -2.679196 0.058486 -2.541335 40 1 0 -5.972368 -1.243631 0.900855 41 1 0 -5.069653 -0.271761 -3.174077 42 1 0 -3.644147 1.973919 2.347054 43 1 0 3.069483 -1.163986 3.225224 44 1 0 -3.084411 4.355385 -1.011585 45 1 0 5.089824 -0.802528 2.301313 46 1 0 3.122178 -0.267611 -1.463128 47 1 0 7.229048 -0.178203 1.284236 48 1 0 5.281141 0.356901 -2.500315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720031 4.673647 0.000000 4 O 4.523473 4.239944 6.279072 0.000000 5 N 4.942819 3.365661 6.042353 2.975224 0.000000 6 N 2.557727 5.333827 8.665044 3.074934 4.849989 7 N 5.855505 4.485489 6.288271 2.842406 1.350076 8 N 7.009356 4.504779 5.882524 4.799321 2.183792 9 N 9.330046 12.813861 15.679096 9.464183 11.197483 10 C 3.789015 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122480 6.343441 2.384346 3.809184 12 C 3.545653 2.882187 6.362573 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411106 2.823411 14 C 3.953875 4.150701 6.362447 2.802368 4.992895 15 C 1.743993 4.155948 7.803420 2.978859 4.287861 16 C 5.207840 1.352592 3.580129 3.719357 3.281406 17 C 6.196308 3.606545 3.604776 2.741573 3.628413 18 C 2.534032 6.246714 9.919046 4.310994 5.655780 19 C 6.517452 2.334446 2.339708 4.849885 4.315247 20 C 7.349436 4.101414 2.349807 4.126778 4.587616 21 C 5.786426 3.392393 5.781446 4.212257 1.339309 22 C 1.710950 5.991563 10.102469 5.032069 5.786951 23 C 7.459576 3.584201 1.339588 4.976852 4.849606 24 C 3.972343 7.619390 11.063314 5.107038 6.651849 25 C 6.974166 4.992107 6.161874 4.057720 2.083613 26 C 4.695259 8.698730 12.363664 6.455009 7.739527 27 C 4.961883 8.047982 10.992289 4.852514 6.805818 28 C 6.066074 9.969948 13.456658 7.379932 8.786936 29 C 6.276552 9.405634 12.202990 6.021984 7.973747 30 C 6.749781 10.292089 13.387881 7.197638 8.895603 31 C 8.172932 11.679897 14.639787 8.425328 10.148602 32 H 2.789928 2.396229 6.055692 3.295273 4.034598 33 H 3.242045 3.870873 7.397706 2.523175 2.072585 34 H 3.183085 2.295499 6.430666 3.338914 2.055196 35 H 4.383785 4.981968 6.918669 2.504769 5.178040 36 H 4.821768 3.974743 5.431148 3.084279 5.112392 37 H 3.909440 4.677920 7.044332 3.827533 5.900461 38 H 5.133299 4.527332 6.308473 0.971594 2.521833 39 H 6.389699 4.478577 4.486996 2.327944 3.896570 40 H 6.934934 2.574046 2.602669 5.817251 4.982006 41 H 8.297132 5.180765 2.588447 4.749430 5.413326 42 H 5.647107 2.981001 5.845766 4.862687 2.124069 43 H 2.443400 6.794581 11.059110 6.061468 6.582275 44 H 7.928051 5.985925 6.572188 4.656735 3.121146 45 H 4.425354 8.665439 12.604219 6.935200 7.928500 46 H 4.888332 7.435123 10.071082 3.955063 6.193041 47 H 6.764522 10.821436 14.447254 8.406761 9.666780 48 H 7.096622 9.885370 12.317146 6.198089 8.323006 6 7 8 9 10 6 N 0.000000 7 N 5.196877 0.000000 8 N 7.020218 2.251859 0.000000 9 N 7.587846 10.899733 12.985596 0.000000 10 C 3.202608 2.956073 4.401443 10.332792 0.000000 11 C 2.478809 4.453130 5.824371 10.006184 1.553662 12 C 3.569075 2.419769 3.593870 10.412249 1.543442 13 C 4.633881 3.283408 4.146979 11.750772 1.526396 14 C 2.979968 5.376272 6.881319 10.008113 2.538849 15 C 1.294650 4.923411 6.453341 8.843724 2.525640 16 C 5.502634 4.074006 4.242204 12.867470 2.558222 17 C 5.432870 3.604962 4.521733 12.105152 2.540123 18 C 1.375531 6.057567 7.807881 6.845226 4.386989 19 C 6.824593 4.961419 4.703401 14.151178 3.846314 20 C 6.767748 4.572162 4.958248 13.449892 3.829258 21 C 6.074608 2.197277 1.320427 12.458092 3.520218 22 C 2.308910 6.449972 7.897877 7.754129 4.738849 23 C 7.344030 5.144954 5.023192 14.389967 4.310597 24 C 2.447436 6.825159 8.736464 5.378926 5.500117 25 C 6.502250 1.320401 1.351911 12.047919 4.057654 26 C 3.733359 7.962933 9.781443 4.820109 6.772083 27 C 2.818190 6.717607 8.812323 4.821393 5.579966 28 C 4.863641 8.856536 10.763712 3.501652 7.873687 29 C 4.199519 7.751368 9.888007 3.502530 6.870940 30 C 5.054203 8.765563 10.816647 2.586377 7.920906 31 C 6.446896 9.916354 11.992765 1.159385 9.239891 32 H 3.318489 4.918602 5.905952 10.903432 2.133194 33 H 3.005830 2.714003 4.196861 9.441250 2.149738 34 H 3.967097 3.295058 3.911308 11.014254 2.193989 35 H 2.723917 5.314273 7.082707 9.199344 2.808058 36 H 4.011815 5.450746 6.766594 10.952958 2.749577 37 H 3.221154 6.383585 7.831420 10.052911 3.485284 38 H 3.783602 2.023949 4.125053 9.695269 1.926941 39 H 5.189711 3.555158 4.896733 11.385669 2.706321 40 H 7.566464 5.763447 5.183455 15.002341 4.704787 41 H 7.498227 5.181104 5.599326 13.839552 4.699082 42 H 6.377482 3.221550 2.147887 13.017163 3.914282 43 H 3.348119 7.279117 8.621774 7.725361 5.746814 44 H 7.233321 2.096517 2.143750 12.294075 4.891554 45 H 4.093861 8.312117 9.965507 5.620250 7.048626 46 H 2.435370 6.021771 8.175315 5.638785 4.817274 47 H 5.827338 9.777630 11.616659 3.482228 8.843053 48 H 4.826259 7.940559 10.142348 3.483926 7.210589 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056804 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167486 3.064725 1.389845 3.846008 4.482388 17 C 3.535977 3.650484 1.392163 3.571554 4.870061 18 C 3.659461 4.392096 5.858621 4.258252 2.213720 19 C 4.437391 4.369081 2.443070 4.857132 5.814402 20 C 4.710033 4.805341 2.431540 4.633010 6.124468 21 C 4.792803 2.523592 3.431260 5.994662 5.373549 22 C 3.902226 4.469661 6.135491 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160259 6.495628 24 C 4.918050 5.531503 6.989420 5.287767 3.573275 25 C 5.581919 3.463282 3.999576 6.491100 6.155238 26 C 6.147019 6.637392 8.274606 6.576707 4.716042 27 C 5.189022 5.829579 7.006410 5.292717 4.106067 28 C 7.332581 7.778737 9.374325 7.634705 5.959442 29 C 6.546997 7.099556 8.271482 6.555905 5.487785 30 C 7.508752 7.985218 9.377568 7.629884 6.286344 31 C 8.880340 9.313620 10.674632 8.927701 7.694921 32 H 1.090598 2.804998 2.629300 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165102 2.622154 34 H 2.715320 1.085590 2.893387 4.194100 3.009558 35 H 2.152047 4.156549 3.521497 1.086941 2.716863 36 H 2.163905 4.222396 2.681852 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217064 2.425611 2.680737 3.752821 3.734847 39 H 3.713650 3.897884 2.124422 3.553962 4.883447 40 H 5.155268 5.039738 3.415726 5.649830 6.464268 41 H 5.584776 5.718849 3.413953 5.321949 6.973250 42 H 4.943219 2.859523 3.755248 6.230427 5.512334 43 H 4.933971 5.326177 7.128822 5.814200 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010094 45 H 6.334670 6.778308 8.536357 6.903484 4.844099 46 H 4.532831 5.264291 6.169631 4.508814 3.696784 47 H 8.270931 8.662813 10.352201 8.616745 6.853836 48 H 7.006267 7.557990 8.525027 6.865036 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615366 6.742379 0.000000 19 C 1.380260 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407103 4.184595 6.827425 4.135676 4.806593 22 C 6.628383 7.217782 1.368491 7.981918 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882766 7.712199 1.466539 9.226655 9.080718 25 C 4.524150 4.141761 7.339662 5.119416 4.773087 26 C 9.087944 9.062172 2.503222 10.448879 10.429418 27 C 8.080608 7.490823 2.473507 9.369331 8.856314 28 C 10.278248 10.049339 3.768726 11.629358 11.426802 29 C 9.395711 8.652392 3.749720 10.665842 10.004939 30 C 10.421177 9.870811 4.258878 11.732901 11.239281 31 C 11.763410 11.084568 5.685850 13.059118 12.440957 32 H 2.761758 3.825380 4.306044 3.978369 4.790933 33 H 4.117379 4.453926 3.620387 5.440109 5.704636 34 H 2.948043 4.201845 4.640084 4.234938 5.203986 35 H 4.565101 3.785441 4.040206 5.581759 4.945746 36 H 3.392034 2.932272 5.317089 4.167104 3.785122 37 H 4.566466 4.565656 4.302536 5.519619 5.515044 38 H 3.951707 2.849638 4.889365 4.998419 4.158079 39 H 3.342594 1.079652 6.516063 3.859752 2.143161 40 H 2.146629 3.858968 8.634293 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347066 4.695061 7.056076 4.011902 5.209919 43 H 7.540479 8.249447 2.209884 8.885541 9.510646 44 H 5.392263 4.655811 8.078521 5.858966 5.169130 45 H 9.207786 9.451646 2.733430 10.575116 10.796485 46 H 7.322529 6.538657 2.658011 8.563308 7.889380 47 H 11.205105 11.073955 4.641720 12.566684 12.451507 48 H 9.735460 8.736738 4.614400 10.947499 10.051563 21 22 23 24 25 21 C 0.000000 22 C 6.789135 0.000000 23 C 4.762106 8.798592 0.000000 24 C 7.882214 2.532677 9.735015 0.000000 25 C 2.086167 7.653703 5.206245 8.108692 0.000000 26 C 8.907651 3.020790 11.032395 1.398810 9.207543 27 C 8.111513 3.764152 9.684032 1.398536 7.999590 28 C 9.985946 4.400317 12.127092 2.417286 10.082397 29 C 9.280340 4.943582 10.909300 2.417778 8.988197 30 C 10.159253 5.203886 12.076007 2.792551 9.986349 31 C 11.412295 6.607490 13.340251 4.219541 11.096509 32 H 4.768280 4.222754 4.825173 5.677405 5.909050 33 H 3.240018 3.777745 6.089208 4.646066 3.879408 34 H 2.643093 4.398638 5.188978 5.923310 4.126216 35 H 6.313825 4.841994 5.709860 4.819753 6.491900 36 H 5.974146 5.788544 4.302599 6.341008 6.424101 37 H 6.864555 4.693787 5.912121 5.331244 7.509908 38 H 3.744708 5.587993 5.046299 5.588224 3.223237 39 H 4.671411 7.182134 3.363702 7.315517 4.221523 40 H 4.585876 8.498535 2.156133 9.954778 5.815711 41 H 5.639072 9.353117 2.136565 9.739186 5.283307 42 H 1.077135 6.816055 4.893450 8.224469 3.142609 43 H 7.505032 1.076257 9.765650 2.938770 8.437284 44 H 3.126886 8.501781 5.732301 8.719278 1.077002 45 H 9.007666 2.723253 11.278548 2.156183 9.526615 46 H 7.524614 4.024160 8.780426 2.138874 7.309418 47 H 10.823524 5.059513 13.114782 3.397059 10.978017 48 H 9.645316 5.881634 11.057967 3.397750 9.138309 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115557 8.060043 7.489737 8.366107 33 H 5.697478 4.984091 6.802428 6.215277 7.030198 34 H 6.919431 6.431202 8.153803 7.742804 8.521797 35 H 6.168265 4.571786 7.093154 5.752126 6.919114 36 H 7.648418 6.265822 8.688129 7.493890 8.624609 37 H 6.513114 5.466376 7.587193 6.705898 7.675110 38 H 6.888434 5.279142 7.749996 6.355859 7.521728 39 H 8.694032 6.916211 9.573259 7.985599 9.262338 40 H 11.120169 10.203265 12.349183 11.527128 12.540353 41 H 11.113085 9.382164 12.035772 10.451010 11.738713 42 H 9.184593 8.609259 10.342356 9.833601 10.642264 43 H 2.912381 4.307190 4.245362 5.305695 5.284010 44 H 9.820998 8.469899 10.594104 9.349949 10.381463 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347413 3.321930 0.000000 34 H 9.890953 2.564461 1.773120 0.000000 35 H 8.154589 3.051489 4.236472 4.682865 0.000000 36 H 9.893361 2.504638 4.716477 4.516014 1.771004 37 H 8.972760 2.479602 4.892106 4.822745 1.768409 38 H 8.692927 4.021730 2.539358 3.480365 3.449258 39 H 10.407874 4.271537 4.487457 4.651993 3.446746 40 H 13.893070 4.515337 6.118426 4.701978 6.465979 41 H 12.875881 5.759310 6.552776 6.205850 5.491414 42 H 11.941636 4.685885 3.632954 2.541506 6.705534 43 H 6.617417 5.156685 4.593965 5.158957 5.900070 44 H 11.403750 6.843408 4.766234 5.174157 7.101238 45 H 4.570839 6.836191 5.865042 6.895702 6.652778 46 H 4.586158 5.541064 4.534935 5.966331 3.686400 47 H 2.666694 8.938641 7.669721 8.971530 8.119375 48 H 2.667234 8.011645 6.727933 8.300429 5.950369 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930609 4.789795 0.000000 39 H 3.049338 4.601044 2.388797 0.000000 40 H 4.991473 6.190297 5.969474 4.938538 0.000000 41 H 4.431845 6.197460 4.713952 2.494736 4.285381 42 H 6.209064 6.989454 4.556528 5.338198 4.226669 43 H 6.830713 5.667184 6.563020 8.233769 9.336171 44 H 7.100964 8.264488 3.740772 4.579047 6.583821 45 H 7.983028 6.760857 7.385013 9.195122 11.159209 46 H 5.409502 4.816126 4.412984 5.909722 9.447317 47 H 9.682691 8.515725 8.761894 10.623762 13.249886 48 H 7.714794 7.085918 6.473741 7.966035 11.864701 41 42 43 44 45 41 H 0.000000 42 H 6.128461 0.000000 43 H 10.391951 7.462603 0.000000 44 H 5.479784 4.155135 9.288941 0.000000 45 H 11.553207 9.164769 2.250788 10.217509 0.000000 46 H 8.368600 8.082394 4.773564 7.752273 4.281213 47 H 13.082177 11.134971 4.694804 11.497463 2.449593 48 H 10.391733 10.284576 6.323475 9.390775 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212709563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814483815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3112. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2228 2074. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3112. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000625 -0.000003384 -0.000002097 2 9 0.000000444 -0.000003630 -0.000000983 3 9 0.000000214 -0.000000247 -0.000000802 4 8 -0.000000136 0.000001313 0.000000557 5 7 -0.000000870 -0.000001833 0.000003163 6 7 0.000000276 0.000000154 -0.000001355 7 7 -0.000000800 -0.000000075 0.000003977 8 7 -0.000001203 -0.000002656 0.000005201 9 7 -0.000000441 0.000005244 0.000000716 10 6 0.000000026 -0.000000414 -0.000000011 11 6 0.000000501 -0.000000612 -0.000001973 12 6 -0.000000225 -0.000002042 0.000001343 13 6 0.000000070 -0.000000352 -0.000000230 14 6 0.000000761 0.000001065 -0.000003275 15 6 0.000000549 -0.000001008 -0.000001827 16 6 0.000000216 -0.000001949 -0.000000711 17 6 -0.000000054 0.000001347 0.000000012 18 6 0.000000315 -0.000000610 -0.000001362 19 6 0.000000273 -0.000001979 -0.000000944 20 6 -0.000000061 0.000001388 -0.000000147 21 6 -0.000000738 -0.000003002 0.000003701 22 6 0.000000470 -0.000002484 -0.000001544 23 6 0.000000176 -0.000000283 -0.000000557 24 6 0.000000232 0.000000649 -0.000000899 25 6 -0.000001265 -0.000000621 0.000005320 26 6 0.000000235 0.000000017 -0.000000906 27 6 -0.000000030 0.000002565 -0.000000465 28 6 0.000000039 0.000001177 -0.000000471 29 6 -0.000000118 0.000003743 0.000000038 30 6 -0.000000114 0.000003052 -0.000000137 31 6 -0.000000203 0.000004473 0.000000434 32 1 0.000000680 -0.000001946 -0.000002513 33 1 -0.000000335 -0.000001698 0.000001684 34 1 -0.000000073 -0.000003310 0.000000739 35 1 0.000000537 0.000002273 -0.000002664 36 1 0.000000743 0.000001328 -0.000003395 37 1 0.000001090 0.000000739 -0.000004625 38 1 -0.000000524 0.000001543 0.000001940 39 1 -0.000000182 0.000002626 0.000000372 40 1 0.000000461 -0.000003267 -0.000001259 41 1 -0.000000137 0.000002701 0.000000047 42 1 -0.000000552 -0.000004424 0.000003047 43 1 0.000000545 -0.000003430 -0.000001643 44 1 -0.000001559 0.000000370 0.000006336 45 1 0.000000365 -0.000001467 -0.000001253 46 1 -0.000000042 0.000003063 -0.000000394 47 1 0.000000112 0.000000662 -0.000000512 48 1 -0.000000292 0.000005233 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006336 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000049 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 19 114 DE= -2.00D-11 DEPred=-2.76D-11 R= 7.25D-01 Trust test= 7.25D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00191 0.00226 0.00300 0.00371 0.00646 Eigenvalues --- 0.00796 0.01001 0.01401 0.01511 0.01602 Eigenvalues --- 0.01865 0.01900 0.01951 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02203 0.02229 0.02237 Eigenvalues --- 0.02243 0.02248 0.02256 0.02288 0.02313 Eigenvalues --- 0.02318 0.02320 0.02327 0.02335 0.02480 Eigenvalues --- 0.02532 0.02574 0.03262 0.03295 0.04064 Eigenvalues --- 0.04750 0.04944 0.05289 0.05623 0.05675 Eigenvalues --- 0.05757 0.05853 0.06016 0.06558 0.06658 Eigenvalues --- 0.07802 0.08370 0.08747 0.09343 0.12457 Eigenvalues --- 0.14873 0.15373 0.15614 0.15934 0.15994 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16021 Eigenvalues --- 0.16036 0.16062 0.16139 0.16715 0.17487 Eigenvalues --- 0.18643 0.19858 0.21273 0.21965 0.22301 Eigenvalues --- 0.22819 0.23058 0.23360 0.24043 0.24194 Eigenvalues --- 0.24409 0.24734 0.24946 0.25055 0.25119 Eigenvalues --- 0.25254 0.25903 0.26098 0.27399 0.28087 Eigenvalues --- 0.29126 0.29699 0.29815 0.31808 0.32537 Eigenvalues --- 0.33123 0.33378 0.34294 0.34959 0.34978 Eigenvalues --- 0.35078 0.35152 0.35424 0.35521 0.35935 Eigenvalues --- 0.35961 0.35999 0.36016 0.36064 0.36136 Eigenvalues --- 0.36170 0.36317 0.36564 0.36629 0.36675 Eigenvalues --- 0.37634 0.41833 0.42894 0.43057 0.43571 Eigenvalues --- 0.43970 0.45190 0.46174 0.46750 0.47138 Eigenvalues --- 0.47238 0.47513 0.48151 0.48171 0.48545 Eigenvalues --- 0.49272 0.49680 0.50076 0.52002 0.52960 Eigenvalues --- 0.53758 0.54131 0.56736 0.57026 0.62578 Eigenvalues --- 0.65133 0.65767 1.29386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-4.50136539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54956 0.45044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 0.00000 3.29567 R2 3.23323 0.00000 -0.00000 0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 0.00000 -0.00000 2.53146 R5 2.65634 0.00000 -0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 0.00000 2.59938 R12 2.49520 0.00000 -0.00000 -0.00000 -0.00000 2.49520 R13 2.49525 -0.00000 -0.00000 0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 -0.00000 0.00000 -0.00000 2.06093 R22 2.05711 0.00000 -0.00000 0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 -0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 -0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 0.00000 2.62305 R31 2.04025 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 0.000025 0.000004 NO Predicted change in Energy=-1.713774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573157 2.602391 2 9 0 -3.555967 -0.942273 1.735041 3 9 0 -6.925339 -0.954859 -1.503811 4 8 0 -0.782272 0.312689 -1.216030 5 7 0 -2.180286 1.986193 0.808051 6 7 0 1.562386 -1.045276 0.237840 7 7 0 -1.971445 2.726872 -0.301222 8 7 0 -3.793184 3.458425 0.801940 9 7 0 8.655585 0.780393 -1.744303 10 6 0 -1.502349 -0.185899 -0.116566 11 6 0 -0.864620 -1.548207 0.272388 12 6 0 -1.373805 0.812791 1.053181 13 6 0 -2.968284 -0.396082 -0.486351 14 6 0 -0.773468 -2.475646 -0.936043 15 6 0 0.490712 -1.367162 0.889009 16 6 0 -3.929218 -0.766704 0.446877 17 6 0 -3.407848 -0.222471 -1.795839 18 6 0 2.654876 -0.936539 1.066529 19 6 0 -5.260994 -0.960866 0.140620 20 6 0 -4.735425 -0.407288 -2.156523 21 6 0 -3.275424 2.425736 1.441473 22 6 0 2.395061 -1.185967 2.386775 23 6 0 -5.638976 -0.773570 -1.176850 24 6 0 3.951080 -0.572953 0.484810 25 6 0 -2.963686 3.596884 -0.256562 26 6 0 5.120252 -0.544663 1.252212 27 6 0 4.025847 -0.245119 -0.872702 28 6 0 6.330430 -0.196252 0.684975 29 6 0 5.231516 0.103990 -1.451134 30 6 0 6.392604 0.130801 -0.673652 31 6 0 7.641073 0.489369 -1.264464 32 1 0 -1.520554 -1.988215 1.024417 33 1 0 -0.330057 1.111110 1.134383 34 1 0 -1.696959 0.379131 1.994465 35 1 0 -0.096415 -2.052497 -1.673597 36 1 0 -1.753600 -2.609436 -1.390739 37 1 0 -0.395699 -3.450301 -0.632519 38 1 0 -1.018352 1.250869 -1.305914 39 1 0 -2.679192 0.058513 -2.541330 40 1 0 -5.972366 -1.243659 0.900836 41 1 0 -5.069645 -0.271739 -3.174082 42 1 0 -3.644179 1.973895 2.347056 43 1 0 3.069484 -1.163957 3.225225 44 1 0 -3.084427 4.355392 -1.011559 45 1 0 5.089820 -0.802468 2.301323 46 1 0 3.122194 -0.267668 -1.463145 47 1 0 7.229047 -0.178165 1.284240 48 1 0 5.281160 0.356822 -2.500338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523460 4.239945 6.279073 0.000000 5 N 4.942805 3.365668 6.042352 2.975224 0.000000 6 N 2.557727 5.333832 8.665045 3.074936 4.850004 7 N 5.855487 4.485499 6.288277 2.842408 1.350076 8 N 7.009344 4.504786 5.882513 4.799318 2.183792 9 N 9.330047 12.813876 15.679098 9.464194 11.197524 10 C 3.789007 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122476 6.343442 2.384345 3.809185 12 C 3.545640 2.882190 6.362572 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823411 14 C 3.953881 4.150690 6.362442 2.802371 4.992895 15 C 1.743993 4.155949 7.803422 2.978855 4.287863 16 C 5.207840 1.352592 3.580129 3.719357 3.281410 17 C 6.196306 3.606545 3.604776 2.741573 3.628409 18 C 2.534032 6.246721 9.919048 4.310990 5.655790 19 C 6.517454 2.334446 2.339708 4.849885 4.315250 20 C 7.349436 4.101414 2.349807 4.126779 4.587612 21 C 5.786416 3.392399 5.781435 4.212255 1.339309 22 C 1.710950 5.991568 10.102471 5.032059 5.786948 23 C 7.459577 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619399 11.063316 5.107039 6.651869 25 C 6.974151 4.992116 6.161873 4.057719 2.083613 26 C 4.695259 8.698736 12.363664 6.455003 7.739532 27 C 4.961884 8.047997 10.992293 4.852529 6.805863 28 C 6.066074 9.969956 13.456658 7.379930 8.786950 29 C 6.276553 9.405650 12.202994 6.022000 7.973795 30 C 6.749781 10.292102 13.387883 7.197646 8.895637 31 C 8.172932 11.679912 14.639789 8.425337 10.148639 32 H 2.789929 2.396223 6.055696 3.295273 4.034597 33 H 3.242024 3.870875 7.397705 2.523176 2.072585 34 H 3.183077 2.295501 6.430663 3.338914 2.055196 35 H 4.383791 4.981959 6.918659 2.504770 5.178041 36 H 4.821773 3.974727 5.431141 3.084285 5.112391 37 H 3.909452 4.677909 7.044329 3.827534 5.900462 38 H 5.133282 4.527336 6.308477 0.971594 2.521832 39 H 6.389695 4.478577 4.486996 2.327945 3.896563 40 H 6.934936 2.574046 2.602669 5.817251 4.982010 41 H 8.297132 5.180765 2.588447 4.749430 5.413320 42 H 5.647102 2.981003 5.845749 4.862684 2.124070 43 H 2.443399 6.794586 11.059113 6.061457 6.582269 44 H 7.928034 5.985935 6.572190 4.656734 3.121146 45 H 4.425354 8.665441 12.604218 6.935187 7.928489 46 H 4.888333 7.435141 10.071087 3.955090 6.193102 47 H 6.764522 10.821443 14.447253 8.406755 9.666786 48 H 7.096623 9.885389 12.317150 6.198114 8.323068 6 7 8 9 10 6 N 0.000000 7 N 5.196888 0.000000 8 N 7.020233 2.251859 0.000000 9 N 7.587846 10.899771 12.985648 0.000000 10 C 3.202614 2.956075 4.401440 10.332805 0.000000 11 C 2.478809 4.453132 5.824369 10.006184 1.553662 12 C 3.569091 2.419770 3.593870 10.412282 1.543442 13 C 4.633884 3.283413 4.146973 11.750781 1.526396 14 C 2.979962 5.376275 6.881313 10.008102 2.538849 15 C 1.294650 4.923411 6.453343 8.843724 2.525640 16 C 5.502638 4.074015 4.242204 12.867480 2.558221 17 C 5.432871 3.604963 4.521719 12.105156 2.540123 18 C 1.375531 6.057571 7.807893 6.845227 4.386992 19 C 6.824595 4.961428 4.703398 14.151186 3.846314 20 C 6.767749 4.572164 4.958232 13.449894 3.829258 21 C 6.074624 2.197277 1.320427 12.458141 3.520215 22 C 2.308910 6.449962 7.897876 7.754130 4.738845 23 C 7.344031 5.144959 5.023181 14.389971 4.310597 24 C 2.447436 6.825174 8.736487 5.378926 5.500123 25 C 6.502262 1.320401 1.351911 12.047964 4.057653 26 C 3.733359 7.962931 9.781452 4.820109 6.772083 27 C 2.818189 6.717651 8.812373 4.821393 5.579982 28 C 4.863641 8.856543 10.763731 3.501652 7.873690 29 C 4.199519 7.751417 9.888063 3.502529 6.870957 30 C 5.054204 8.765592 10.816688 2.586377 7.920917 31 C 6.446897 9.916388 11.992812 1.159385 9.239904 32 H 3.318488 4.918604 5.905949 10.903431 2.133194 33 H 3.005849 2.714001 4.196863 9.441290 2.149738 34 H 3.967115 3.295058 3.911308 11.014288 2.193988 35 H 2.723913 5.314275 7.082701 9.199335 2.808057 36 H 4.011812 5.450751 6.766586 10.952948 2.749577 37 H 3.221144 6.383588 7.831416 10.052888 3.485283 38 H 3.783605 2.023951 4.125051 9.695287 1.926941 39 H 5.189713 3.555155 4.896717 11.385671 2.706321 40 H 7.566467 5.763456 5.183456 15.002349 4.704786 41 H 7.498227 5.181104 5.599307 13.839551 4.699082 42 H 6.377500 3.221550 2.147886 13.017213 3.914279 43 H 3.348119 7.279103 8.621771 7.725363 5.746810 44 H 7.233331 2.096517 2.143750 12.294120 4.891554 45 H 4.093862 8.312096 9.965497 5.620250 7.048620 46 H 2.435369 6.021835 8.175380 5.638785 4.817298 47 H 5.827339 9.777627 11.616668 3.482228 8.843054 48 H 4.826259 7.940625 10.142421 3.483926 7.210611 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056800 0.000000 15 C 1.499975 2.873251 3.846982 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846000 4.482389 17 C 3.535979 3.650482 1.392163 3.571555 4.870062 18 C 3.659461 4.392107 5.858623 4.258250 2.213720 19 C 4.437390 4.369081 2.443070 4.857124 5.814403 20 C 4.710035 4.805339 2.431539 4.633009 6.124469 21 C 4.792802 2.523592 3.431253 5.994657 5.373553 22 C 3.902226 4.469659 6.135491 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160254 6.495630 24 C 4.918050 5.531522 6.989424 5.287761 3.573275 25 C 5.581919 3.463282 3.999575 6.491099 6.155238 26 C 6.147020 6.637399 8.274606 6.576708 4.716043 27 C 5.189021 5.829617 7.006421 5.292701 4.106067 28 C 7.332582 7.778751 9.374328 7.634703 5.959443 29 C 6.546997 7.099595 8.271494 6.555889 5.487785 30 C 7.508752 7.985246 9.377575 7.629876 6.286344 31 C 8.880341 9.313651 10.674640 8.927691 7.694921 32 H 1.090598 2.804995 2.629303 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165105 2.622156 34 H 2.715321 1.085590 2.893385 4.194099 3.009564 35 H 2.152047 4.156551 3.521491 1.086941 2.716864 36 H 2.163905 4.222396 2.681848 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727680 38 H 3.217063 2.425611 2.680740 3.752823 3.734842 39 H 3.713654 3.897881 2.124422 3.553968 4.883448 40 H 5.155265 5.039739 3.415726 5.649819 6.464269 41 H 5.584780 5.718846 3.413953 5.321951 6.973251 42 H 4.943217 2.859524 3.755239 6.230420 5.512340 43 H 4.933971 5.326174 7.128820 5.814204 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334672 6.778301 8.536353 6.903493 4.844100 46 H 4.532830 5.264341 6.169647 4.508790 3.696784 47 H 8.270932 8.662819 10.352200 8.616747 6.853837 48 H 7.006266 7.558039 8.525042 6.865014 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742379 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407101 4.184582 6.827439 4.135672 4.806579 22 C 6.628385 7.217780 1.368491 7.981921 8.490684 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882771 7.712200 1.466539 9.226660 9.080719 25 C 4.524155 4.141754 7.339668 5.119420 4.773081 26 C 9.087947 9.062170 2.503222 10.448882 10.429416 27 C 8.080619 7.490829 2.473507 9.369340 8.856319 28 C 10.278253 10.049337 3.768726 11.629362 11.426801 29 C 9.395723 8.652400 3.749720 10.665850 10.004943 30 C 10.421186 9.870814 4.258879 11.732907 11.239282 31 C 11.763420 11.084572 5.685850 13.059126 12.440959 32 H 2.761758 3.825386 4.306044 3.978371 4.790940 33 H 4.117379 4.453924 3.620400 5.440109 5.704635 34 H 2.948042 4.201842 4.640099 4.234936 5.203983 35 H 4.565092 3.785437 4.040205 5.581749 4.945740 36 H 3.392022 2.932277 5.317087 4.167091 3.785123 37 H 4.566459 4.565659 4.302531 5.519612 5.515046 38 H 3.951711 2.849640 4.889360 4.998424 4.158082 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347059 4.695046 7.056095 4.011892 5.209901 43 H 7.540481 8.249444 2.209884 8.885544 9.510645 44 H 5.392270 4.655806 8.078526 5.858973 5.169125 45 H 9.207785 9.451641 2.733431 10.575116 10.796481 46 H 7.322543 6.538668 2.658011 8.563319 7.889388 47 H 11.205108 11.073951 4.641720 12.566687 12.451503 48 H 9.735475 8.736748 4.614400 10.947510 10.051569 21 22 23 24 25 21 C 0.000000 22 C 6.789137 0.000000 23 C 4.762096 8.798593 0.000000 24 C 7.882239 2.532677 9.735017 0.000000 25 C 2.086167 7.653696 5.206244 8.108709 0.000000 26 C 8.907663 3.020790 11.032395 1.398810 9.207544 27 C 8.111561 3.764153 9.684037 1.398536 7.999637 28 C 9.985966 4.400316 12.127092 2.417286 10.082408 29 C 9.280394 4.943583 10.909306 2.417778 8.988251 30 C 10.159293 5.203887 12.076010 2.792551 9.986384 31 C 11.412340 6.607491 13.340255 4.219542 11.096550 32 H 4.768277 4.222755 4.825178 5.677405 5.909050 33 H 3.240020 3.777739 6.089207 4.646090 3.879408 34 H 2.643093 4.398643 5.188976 5.923332 4.126216 35 H 6.313820 4.841998 5.709851 4.819750 6.491898 36 H 5.974138 5.788546 4.302592 6.341004 6.424101 37 H 6.864551 4.693792 5.912118 5.331233 7.509907 38 H 3.744706 5.587979 5.046303 5.588227 3.223236 39 H 4.671397 7.182129 3.363702 7.315516 4.221512 40 H 4.585875 8.498540 2.156133 9.954784 5.815719 41 H 5.639056 9.353116 2.136565 9.739184 5.283298 42 H 1.077135 6.816064 4.893434 8.224497 3.142609 43 H 7.505033 1.076257 9.765651 2.938771 8.437274 44 H 3.126886 8.501771 5.732303 8.719293 1.077002 45 H 9.007660 2.723252 11.278546 2.156183 9.526596 46 H 7.524676 4.024162 8.780433 2.138874 7.309483 47 H 10.823536 5.059513 13.114782 3.397059 10.978018 48 H 9.645383 5.881636 11.057974 3.397750 9.138382 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799709 6.115555 8.060043 7.489735 8.366106 33 H 5.697485 4.984139 6.802444 6.215326 7.030232 34 H 6.919443 6.431239 8.153821 7.742843 8.521827 35 H 6.168268 4.571771 7.093154 5.752110 6.919107 36 H 7.648420 6.265810 8.688129 7.493876 8.624602 37 H 6.513114 5.466346 7.587188 6.705868 7.675092 38 H 6.888426 5.279167 7.749993 6.355885 7.521740 39 H 8.694027 6.916217 9.573255 7.985605 9.262339 40 H 11.120173 10.203273 12.349188 11.527138 12.540360 41 H 11.113081 9.382166 12.035768 10.451012 11.738711 42 H 9.184610 8.609307 10.342382 9.833654 10.642306 43 H 2.912380 4.307192 4.245362 5.305697 5.284011 44 H 9.820995 8.469946 10.594112 9.350003 10.381496 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347451 3.321926 0.000000 34 H 9.890986 2.564457 1.773120 0.000000 35 H 8.154581 3.051489 4.236478 4.682866 0.000000 36 H 9.893352 2.504637 4.716480 4.516011 1.771004 37 H 8.972739 2.479603 4.892108 4.822745 1.768409 38 H 8.692942 4.021730 2.539357 3.480365 3.449259 39 H 10.407876 4.271544 4.487456 4.651990 3.446747 40 H 13.893079 4.515337 6.118426 4.701977 6.465967 41 H 12.875880 5.759317 6.552774 6.205847 5.491409 42 H 11.941683 4.685880 3.632957 2.541507 6.705529 43 H 6.617418 5.156685 4.593956 5.158960 5.900074 44 H 11.403790 6.843409 4.766234 5.174157 7.101236 45 H 4.570839 6.836193 5.865032 6.895702 6.652788 46 H 4.586158 5.541061 4.534999 5.966377 3.686373 47 H 2.666694 8.938641 7.669729 8.971542 8.119379 48 H 2.667235 8.011643 6.727994 8.300476 5.950347 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930615 4.789796 0.000000 39 H 3.049350 4.601051 2.388797 0.000000 40 H 4.991457 6.190288 5.969478 4.938538 0.000000 41 H 4.431850 6.197465 4.713954 2.494737 4.285381 42 H 6.209051 6.989448 4.556525 5.338183 4.226661 43 H 6.830716 5.667190 6.563003 8.233764 9.336177 44 H 7.100965 8.264488 3.740772 4.579037 6.583830 45 H 7.983036 6.760870 7.384993 9.195114 11.159211 46 H 5.409482 4.816084 4.413026 5.909734 9.447327 47 H 9.682693 8.515726 8.761885 10.623756 13.249890 48 H 7.714775 7.085878 6.473780 7.966045 11.864712 41 42 43 44 45 41 H 0.000000 42 H 6.128441 0.000000 43 H 10.391949 7.462611 0.000000 44 H 5.479776 4.155134 9.288927 0.000000 45 H 11.553202 9.164771 2.250784 10.217486 0.000000 46 H 8.368605 8.082453 4.773566 7.752339 4.281213 47 H 13.082172 11.134989 4.694803 11.497459 2.449592 48 H 10.391737 10.284641 6.323477 9.390850 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897530 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1208169521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0809943722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 3316 2794. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3316 2794. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000631 -0.000003366 -0.000002100 2 9 0.000000380 -0.000003614 -0.000000949 3 9 0.000000199 -0.000000252 -0.000000788 4 8 -0.000000221 0.000001444 0.000000629 5 7 -0.000000533 -0.000001861 0.000002911 6 7 0.000000364 0.000000208 -0.000001381 7 7 -0.000001070 -0.000000243 0.000004049 8 7 -0.000001148 -0.000002300 0.000005070 9 7 -0.000000363 0.000005359 0.000000721 10 6 0.000000028 -0.000000344 -0.000000071 11 6 0.000000519 -0.000000665 -0.000001945 12 6 -0.000000251 -0.000001917 0.000001348 13 6 0.000000079 -0.000000317 -0.000000271 14 6 0.000000742 0.000001021 -0.000003251 15 6 0.000000437 -0.000001096 -0.000001769 16 6 0.000000274 -0.000001947 -0.000000681 17 6 -0.000000081 0.000001333 0.000000015 18 6 0.000000378 -0.000000580 -0.000001276 19 6 0.000000272 -0.000001973 -0.000000885 20 6 -0.000000000 0.000001392 -0.000000142 21 6 -0.000000809 -0.000003114 0.000003735 22 6 0.000000526 -0.000002507 -0.000001700 23 6 0.000000167 -0.000000257 -0.000000670 24 6 0.000000152 0.000000644 -0.000000868 25 6 -0.000001223 -0.000000701 0.000005342 26 6 0.000000224 -0.000000020 -0.000000926 27 6 0.000000016 0.000002574 -0.000000420 28 6 0.000000076 0.000001180 -0.000000520 29 6 -0.000000135 0.000003784 0.000000006 30 6 -0.000000100 0.000003092 -0.000000040 31 6 -0.000000352 0.000004293 0.000000424 32 1 0.000000690 -0.000001938 -0.000002533 33 1 -0.000000343 -0.000001687 0.000001703 34 1 -0.000000057 -0.000003359 0.000000786 35 1 0.000000569 0.000002293 -0.000002708 36 1 0.000000765 0.000001336 -0.000003382 37 1 0.000001094 0.000000742 -0.000004625 38 1 -0.000000528 0.000001447 0.000001939 39 1 -0.000000201 0.000002612 0.000000384 40 1 0.000000429 -0.000003266 -0.000001237 41 1 -0.000000119 0.000002688 0.000000061 42 1 -0.000000584 -0.000004512 0.000003136 43 1 0.000000537 -0.000003445 -0.000001650 44 1 -0.000001561 0.000000344 0.000006378 45 1 0.000000368 -0.000001491 -0.000001260 46 1 -0.000000027 0.000003089 -0.000000409 47 1 0.000000090 0.000000643 -0.000000521 48 1 -0.000000300 0.000005256 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006378 RMS 0.000001917 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 0.000000021 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 19 115 DE= 7.73D-12 DEPred=-1.71D-11 R=-4.51D-01 Trust test=-4.51D-01 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00200 0.00255 0.00332 0.00350 0.00644 Eigenvalues --- 0.00787 0.01002 0.01394 0.01513 0.01602 Eigenvalues --- 0.01865 0.01900 0.01951 0.02119 0.02124 Eigenvalues --- 0.02180 0.02187 0.02199 0.02229 0.02238 Eigenvalues --- 0.02243 0.02247 0.02256 0.02287 0.02312 Eigenvalues --- 0.02317 0.02320 0.02329 0.02336 0.02480 Eigenvalues --- 0.02532 0.02570 0.03251 0.03291 0.04059 Eigenvalues --- 0.04749 0.04942 0.05264 0.05621 0.05672 Eigenvalues --- 0.05757 0.05910 0.06015 0.06558 0.06644 Eigenvalues --- 0.07785 0.08347 0.08727 0.09327 0.12425 Eigenvalues --- 0.14652 0.15357 0.15603 0.15903 0.15994 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16036 0.16062 0.16139 0.16712 0.17486 Eigenvalues --- 0.18615 0.19809 0.21275 0.21948 0.22281 Eigenvalues --- 0.22756 0.23003 0.23325 0.24033 0.24116 Eigenvalues --- 0.24414 0.24693 0.24944 0.25062 0.25095 Eigenvalues --- 0.25253 0.25834 0.26009 0.27342 0.28032 Eigenvalues --- 0.29068 0.29628 0.29808 0.31796 0.32562 Eigenvalues --- 0.33115 0.33341 0.34332 0.34958 0.34976 Eigenvalues --- 0.35077 0.35152 0.35424 0.35512 0.35934 Eigenvalues --- 0.35960 0.35996 0.36013 0.36062 0.36123 Eigenvalues --- 0.36163 0.36301 0.36555 0.36624 0.36681 Eigenvalues --- 0.37620 0.41825 0.42891 0.43057 0.43561 Eigenvalues --- 0.44055 0.45165 0.46080 0.46673 0.47053 Eigenvalues --- 0.47227 0.47524 0.48050 0.48168 0.48535 Eigenvalues --- 0.49210 0.49665 0.50023 0.52022 0.52881 Eigenvalues --- 0.53756 0.54027 0.56671 0.57021 0.62538 Eigenvalues --- 0.65102 0.65754 1.29296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-9.19184826D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00141167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 0.00000 0.00000 -0.00000 -0.00000 1.92979 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 -0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 -0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 -0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92431 0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 -0.00000 0.00000 0.00000 0.00000 2.12302 A68 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 -0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A78 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A79 2.10093 -0.00000 0.00000 0.00000 0.00000 2.10093 A80 2.09160 0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 -0.00000 0.00000 -0.00000 -0.00000 0.00555 D2 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D5 -2.88293 -0.00000 0.00000 -0.00000 -0.00000 -2.88293 D6 -0.80604 0.00000 0.00000 -0.00000 -0.00000 -0.80604 D7 1.31714 0.00000 0.00000 -0.00000 -0.00000 1.31713 D8 3.02620 0.00000 0.00000 0.00000 0.00000 3.02620 D9 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D10 -1.01322 0.00000 0.00000 0.00000 0.00000 -1.01322 D11 1.06158 0.00000 0.00000 0.00000 0.00000 1.06159 D12 3.12967 0.00000 0.00000 0.00000 0.00000 3.12968 D13 1.96783 0.00000 0.00000 0.00000 0.00000 1.96784 D14 -2.24055 0.00000 0.00000 0.00000 0.00000 -2.24055 D15 -0.17246 0.00000 0.00000 0.00000 0.00000 -0.17245 D16 -0.02138 -0.00000 0.00000 -0.00000 -0.00000 -0.02138 D17 3.12590 -0.00000 0.00000 -0.00000 -0.00000 3.12590 D18 -3.01538 -0.00000 0.00000 -0.00000 -0.00000 -3.01538 D19 0.13190 0.00000 0.00000 -0.00000 -0.00000 0.13190 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.13031 0.00000 0.00000 0.00000 0.00000 3.13032 D22 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D23 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D24 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D25 3.13205 -0.00000 0.00000 -0.00000 -0.00000 3.13205 D26 0.01740 0.00000 0.00000 0.00000 0.00000 0.01740 D27 -3.13018 -0.00000 0.00000 0.00000 0.00000 -3.13018 D28 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D29 3.13899 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1.26329 D48 -3.03770 0.00000 0.00000 0.00000 0.00000 -3.03770 D49 0.10450 0.00000 0.00000 0.00000 0.00000 0.10451 D50 1.18643 0.00000 0.00000 0.00000 0.00000 1.18644 D51 -1.95454 0.00000 0.00000 0.00000 0.00000 -1.95454 D52 -0.93475 -0.00000 0.00000 0.00000 0.00000 -0.93474 D53 2.20746 -0.00000 0.00000 0.00000 0.00000 2.20746 D54 1.12727 0.00000 0.00000 0.00000 0.00000 1.12727 D55 -0.97174 0.00000 0.00000 0.00000 0.00000 -0.97174 D56 -3.06665 0.00000 0.00000 0.00000 0.00000 -3.06664 D57 -1.03969 -0.00000 0.00000 0.00000 0.00000 -1.03969 D58 -3.13871 -0.00000 0.00000 0.00000 0.00000 -3.13870 D59 1.04958 -0.00000 0.00000 0.00000 0.00000 1.04958 D60 -3.11192 0.00000 0.00000 0.00000 0.00000 -3.11192 D61 1.07225 0.00000 0.00000 0.00000 0.00000 1.07225 D62 -1.02265 0.00000 0.00000 0.00000 0.00000 -1.02265 D63 1.84809 0.00000 0.00000 0.00001 0.00001 1.84810 D64 -1.28615 0.00000 0.00000 0.00001 0.00001 -1.28613 D65 -2.27360 0.00000 0.00000 0.00001 0.00001 -2.27359 D66 0.87535 0.00000 0.00000 0.00001 0.00001 0.87536 D67 -0.18329 0.00000 0.00000 0.00001 0.00001 -0.18328 D68 2.96566 0.00000 0.00000 0.00001 0.00001 2.96567 D69 0.00602 0.00000 0.00000 -0.00000 -0.00000 0.00602 D70 3.13935 -0.00000 0.00000 0.00000 0.00000 3.13936 D71 -3.13616 0.00000 0.00000 -0.00000 -0.00000 -3.13616 D72 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D73 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D74 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D75 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D76 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D77 3.13609 0.00000 0.00000 0.00000 0.00000 3.13609 D78 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00248 D79 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D80 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D81 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13576 D84 -0.00600 -0.00000 0.00000 0.00000 0.00000 -0.00600 D85 0.00376 -0.00000 0.00000 -0.00000 -0.00000 0.00376 D86 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13806 D87 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D88 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D89 -3.05527 0.00000 0.00000 0.00002 0.00002 -3.05525 D90 0.08618 0.00000 0.00000 0.00002 0.00002 0.08620 D91 0.08973 0.00000 0.00000 0.00003 0.00003 0.08975 D92 -3.05201 0.00000 0.00000 0.00003 0.00003 -3.05199 D93 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D95 -0.00295 -0.00000 0.00000 0.00000 0.00000 -0.00295 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D98 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D99 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D102 0.00939 0.00000 0.00000 0.00000 0.00000 0.00939 D103 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.342258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573178 2.602390 2 9 0 -3.555965 -0.942253 1.735048 3 9 0 -6.925344 -0.954853 -1.503795 4 8 0 -0.782273 0.312672 -1.216040 5 7 0 -2.180271 1.986194 0.808035 6 7 0 1.562382 -1.045280 0.237842 7 7 0 -1.971434 2.726863 -0.301244 8 7 0 -3.793160 3.458436 0.801925 9 7 0 8.655571 0.780435 -1.744290 10 6 0 -1.502347 -0.185906 -0.116571 11 6 0 -0.864624 -1.548214 0.272390 12 6 0 -1.373794 0.812790 1.053169 13 6 0 -2.968285 -0.396085 -0.486350 14 6 0 -0.773473 -2.475659 -0.936038 15 6 0 0.490709 -1.367172 0.889010 16 6 0 -3.929218 -0.766693 0.446884 17 6 0 -3.407851 -0.222485 -1.795839 18 6 0 2.654873 -0.936548 1.066531 19 6 0 -5.260995 -0.960852 0.140631 20 6 0 -4.735429 -0.407299 -2.156518 21 6 0 -3.275402 2.425748 1.441462 22 6 0 2.395059 -1.185986 2.386775 23 6 0 -5.638980 -0.773567 -1.176840 24 6 0 3.951075 -0.572954 0.484814 25 6 0 -2.963669 3.596882 -0.256584 26 6 0 5.120253 -0.544694 1.252208 27 6 0 4.025834 -0.245081 -0.872689 28 6 0 6.330428 -0.196273 0.684973 29 6 0 5.231501 0.104040 -1.451119 30 6 0 6.392594 0.130821 -0.673644 31 6 0 7.641061 0.489400 -1.264454 32 1 0 -1.520559 -1.988217 1.024420 33 1 0 -0.330045 1.111105 1.134365 34 1 0 -1.696946 0.379138 1.994458 35 1 0 -0.096416 -2.052517 -1.673592 36 1 0 -1.753605 -2.609447 -1.390735 37 1 0 -0.395709 -3.450314 -0.632509 38 1 0 -1.018351 1.250852 -1.305930 39 1 0 -2.679195 0.058489 -2.541334 40 1 0 -5.972368 -1.243634 0.900852 41 1 0 -5.069651 -0.271759 -3.174078 42 1 0 -3.644154 1.973915 2.347050 43 1 0 3.069483 -1.163980 3.225225 44 1 0 -3.084410 4.355385 -1.011585 45 1 0 5.089827 -0.802532 2.301311 46 1 0 3.122177 -0.267607 -1.463126 47 1 0 7.229050 -0.178210 1.284232 48 1 0 5.281139 0.356903 -2.500316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523471 4.239944 6.279072 0.000000 5 N 4.942818 3.365663 6.042353 2.975224 0.000000 6 N 2.557727 5.333828 8.665044 3.074933 4.849990 7 N 5.855502 4.485492 6.288274 2.842407 1.350076 8 N 7.009356 4.504780 5.882520 4.799319 2.183792 9 N 9.330046 12.813862 15.679094 9.464182 11.197486 10 C 3.789014 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122479 6.343441 2.384346 3.809184 12 C 3.545652 2.882187 6.362573 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411107 2.823411 14 C 3.953876 4.150698 6.362446 2.802369 4.992895 15 C 1.743993 4.155948 7.803420 2.978858 4.287861 16 C 5.207841 1.352592 3.580129 3.719357 3.281407 17 C 6.196308 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246716 9.919046 4.310992 5.655781 19 C 6.517453 2.334446 2.339707 4.849885 4.315248 20 C 7.349437 4.101414 2.349807 4.126779 4.587615 21 C 5.786426 3.392394 5.781442 4.212256 1.339309 22 C 1.710950 5.991565 10.102469 5.032067 5.786950 23 C 7.459577 3.584201 1.339588 4.976853 4.849606 24 C 3.972343 7.619391 11.063314 5.107036 6.651851 25 C 6.974164 4.992110 6.161875 4.057719 2.083613 26 C 4.695259 8.698732 12.363664 6.455008 7.739530 27 C 4.961883 8.047982 10.992287 4.852512 6.805818 28 C 6.066075 9.969950 13.456658 7.379931 8.786939 29 C 6.276552 9.405634 12.202988 6.021982 7.973748 30 C 6.749781 10.292090 13.387880 7.197637 8.895606 31 C 8.172932 11.679899 14.639785 8.425326 10.148604 32 H 2.789928 2.396228 6.055693 3.295273 4.034598 33 H 3.242041 3.870873 7.397706 2.523175 2.072585 34 H 3.183085 2.295500 6.430665 3.338914 2.055196 35 H 4.383786 4.981966 6.918667 2.504770 5.178041 36 H 4.821769 3.974740 5.431146 3.084280 5.112391 37 H 3.909442 4.677918 7.044331 3.827533 5.900461 38 H 5.133295 4.527333 6.308475 0.971594 2.521832 39 H 6.389699 4.478577 4.486996 2.327945 3.896568 40 H 6.934935 2.574047 2.602669 5.817251 4.982007 41 H 8.297133 5.180765 2.588447 4.749430 5.413325 42 H 5.647109 2.981000 5.845759 4.862685 2.124069 43 H 2.443400 6.794583 11.059111 6.061466 6.582273 44 H 7.928048 5.985927 6.572189 4.656734 3.121146 45 H 4.425355 8.665442 12.604220 6.935200 7.928505 46 H 4.888332 7.435122 10.071079 3.955060 6.193040 47 H 6.764523 10.821439 14.447254 8.406760 9.666785 48 H 7.096622 9.885369 12.317142 6.198087 8.323006 6 7 8 9 10 6 N 0.000000 7 N 5.196877 0.000000 8 N 7.020220 2.251859 0.000000 9 N 7.587846 10.899734 12.985600 0.000000 10 C 3.202608 2.956074 4.401442 10.332792 0.000000 11 C 2.478809 4.453131 5.824370 10.006183 1.553662 12 C 3.569077 2.419770 3.593870 10.412252 1.543442 13 C 4.633881 3.283411 4.146976 11.750772 1.526396 14 C 2.979967 5.376273 6.881316 10.008111 2.538849 15 C 1.294650 4.923411 6.453341 8.843724 2.525640 16 C 5.502635 4.074010 4.242203 12.867469 2.558222 17 C 5.432869 3.604964 4.521728 12.105150 2.540123 18 C 1.375531 6.057566 7.807883 6.845226 4.386989 19 C 6.824593 4.961423 4.703399 14.151178 3.846314 20 C 6.767747 4.572164 4.958242 13.449889 3.829258 21 C 6.074610 2.197277 1.320427 12.458098 3.520217 22 C 2.308910 6.449969 7.897878 7.754129 4.738848 23 C 7.344030 5.144957 5.023188 14.389966 4.310597 24 C 2.447435 6.825159 8.736467 5.378926 5.500117 25 C 6.502251 1.320401 1.351911 12.047920 4.057653 26 C 3.733358 7.962934 9.781449 4.820108 6.772084 27 C 2.818190 6.717605 8.812323 4.821393 5.579965 28 C 4.863640 8.856537 10.763718 3.501652 7.873687 29 C 4.199519 7.751367 9.888008 3.502530 6.870939 30 C 5.054203 8.765563 10.816651 2.586377 7.920906 31 C 6.446896 9.916354 11.992769 1.159385 9.239891 32 H 3.318488 4.918603 5.905951 10.903431 2.133194 33 H 3.005832 2.714002 4.196862 9.441255 2.149738 34 H 3.967100 3.295058 3.911308 11.014258 2.193989 35 H 2.723916 5.314273 7.082704 9.199342 2.808058 36 H 4.011814 5.450747 6.766591 10.952956 2.749577 37 H 3.221153 6.383586 7.831418 10.052908 3.485283 38 H 3.783601 2.023949 4.125052 9.695268 1.926941 39 H 5.189711 3.555158 4.896728 11.385666 2.706321 40 H 7.566464 5.763450 5.183454 15.002340 4.704787 41 H 7.498226 5.181106 5.599320 13.839549 4.699082 42 H 6.377485 3.221550 2.147887 13.017170 3.914281 43 H 3.348119 7.279113 8.621774 7.725362 5.746814 44 H 7.233321 2.096517 2.143750 12.294075 4.891554 45 H 4.093861 8.312119 9.965514 5.620250 7.048627 46 H 2.435370 6.021768 8.175313 5.638785 4.817272 47 H 5.827338 9.777632 11.616666 3.482228 8.843054 48 H 4.826259 7.940557 10.142348 3.483926 7.210588 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056803 0.000000 15 C 1.499975 2.873248 3.846981 2.481472 0.000000 16 C 3.167485 3.064725 1.389845 3.846007 4.482389 17 C 3.535977 3.650484 1.392163 3.571554 4.870061 18 C 3.659461 4.392097 5.858621 4.258252 2.213720 19 C 4.437391 4.369081 2.443070 4.857130 5.814402 20 C 4.710033 4.805341 2.431540 4.633010 6.124469 21 C 4.792803 2.523592 3.431257 5.994660 5.373550 22 C 3.902226 4.469661 6.135491 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160258 6.495629 24 C 4.918050 5.531505 6.989420 5.287766 3.573274 25 C 5.581919 3.463282 3.999575 6.491099 6.155237 26 C 6.147019 6.637396 8.274606 6.576705 4.716042 27 C 5.189021 5.829580 7.006409 5.292716 4.106066 28 C 7.332581 7.778741 9.374326 7.634703 5.959442 29 C 6.546997 7.099557 8.271481 6.555904 5.487784 30 C 7.508752 7.985221 9.377567 7.629883 6.286344 31 C 8.880340 9.313623 10.674631 8.927699 7.694920 32 H 1.090598 2.804997 2.629300 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165102 2.622154 34 H 2.715321 1.085590 2.893386 4.194100 3.009559 35 H 2.152047 4.156549 3.521496 1.086941 2.716863 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217063 2.425611 2.680738 3.752822 3.734846 39 H 3.713651 3.897883 2.124422 3.553963 4.883447 40 H 5.155267 5.039738 3.415726 5.649828 6.464268 41 H 5.584777 5.718848 3.413953 5.321949 6.973250 42 H 4.943218 2.859523 3.755244 6.230425 5.512335 43 H 4.933971 5.326177 7.128822 5.814201 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010093 45 H 6.334670 6.778312 8.536359 6.903482 4.844099 46 H 4.532830 5.264291 6.169629 4.508814 3.696784 47 H 8.270930 8.662817 10.352201 8.616743 6.853836 48 H 7.006266 7.557991 8.525025 6.865035 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615366 6.742379 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407101 4.184590 6.827428 4.135674 4.806588 22 C 6.628384 7.217781 1.368491 7.981919 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882766 7.712198 1.466539 9.226656 9.080717 25 C 4.524151 4.141759 7.339662 5.119417 4.773086 26 C 9.087946 9.062172 2.503222 10.448880 10.429417 27 C 8.080607 7.490821 2.473507 9.369330 8.856312 28 C 10.278249 10.049338 3.768726 11.629359 11.426801 29 C 9.395710 8.652390 3.749720 10.665840 10.004936 30 C 10.421177 9.870809 4.258878 11.732900 11.239279 31 C 11.763410 11.084566 5.685850 13.059118 12.440954 32 H 2.761758 3.825381 4.306044 3.978369 4.790935 33 H 4.117379 4.453925 3.620389 5.440109 5.704636 34 H 2.948042 4.201845 4.640087 4.234937 5.203985 35 H 4.565099 3.785440 4.040205 5.581757 4.945745 36 H 3.392031 2.932273 5.317088 4.167101 3.785122 37 H 4.566464 4.565656 4.302535 5.519618 5.515044 38 H 3.951708 2.849639 4.889362 4.998421 4.158081 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634294 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347062 4.695055 7.056080 4.011897 5.209913 43 H 7.540480 8.249446 2.209884 8.885542 9.510646 44 H 5.392265 4.655810 8.078520 5.858968 5.169129 45 H 9.207788 9.451646 2.733430 10.575118 10.796485 46 H 7.322527 6.538654 2.658011 8.563306 7.889377 47 H 11.205107 11.073954 4.641720 12.566686 12.451506 48 H 9.735458 8.736735 4.614400 10.947497 10.051559 21 22 23 24 25 21 C 0.000000 22 C 6.789136 0.000000 23 C 4.762102 8.798593 0.000000 24 C 7.882218 2.532677 9.735014 0.000000 25 C 2.086167 7.653701 5.206245 8.108692 0.000000 26 C 8.907657 3.020790 11.032395 1.398810 9.207545 27 C 8.111515 3.764151 9.684030 1.398536 7.999588 28 C 9.985952 4.400317 12.127091 2.417286 10.082400 29 C 9.280343 4.943582 10.909298 2.417778 8.988196 30 C 10.159258 5.203886 12.076005 2.792551 9.986350 31 C 11.412300 6.607490 13.340249 4.219541 11.096510 32 H 4.768279 4.222755 4.825174 5.677405 5.909050 33 H 3.240019 3.777744 6.089208 4.646069 3.879408 34 H 2.643093 4.398640 5.188978 5.923314 4.126216 35 H 6.313823 4.841994 5.709859 4.819752 6.491899 36 H 5.974143 5.788544 4.302597 6.341007 6.424101 37 H 6.864553 4.693788 5.912120 5.331242 7.509908 38 H 3.744706 5.587989 5.046301 5.588222 3.223236 39 H 4.671407 7.182133 3.363702 7.315516 4.221521 40 H 4.585875 8.498537 2.156133 9.954779 5.815714 41 H 5.639067 9.353117 2.136565 9.739184 5.283305 42 H 1.077135 6.816059 4.893443 8.224474 3.142609 43 H 7.505034 1.076257 9.765650 2.938771 8.437282 44 H 3.126886 8.501778 5.732303 8.719277 1.077002 45 H 9.007674 2.723254 11.278549 2.156183 9.526619 46 H 7.524614 4.024160 8.780423 2.138874 7.309414 47 H 10.823531 5.059514 13.114783 3.397059 10.978021 48 H 9.645317 5.881634 11.057964 3.397750 9.138307 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060043 7.489737 8.366107 33 H 5.697482 4.984093 6.802432 6.215280 7.030201 34 H 6.919436 6.431205 8.153808 7.742807 8.521801 35 H 6.168263 4.571785 7.093151 5.752124 6.919113 36 H 7.648416 6.265822 8.688128 7.493889 8.624607 37 H 6.513111 5.466375 7.587191 6.705897 7.675108 38 H 6.888433 5.279140 7.749994 6.355856 7.521726 39 H 8.694031 6.916209 9.573257 7.985596 9.262335 40 H 11.120170 10.203264 12.349184 11.527128 12.540353 41 H 11.113084 9.382161 12.035770 10.451007 11.738710 42 H 9.184601 8.609262 10.342365 9.833605 10.642270 43 H 2.912382 4.307190 4.245362 5.305695 5.284010 44 H 9.820999 8.469897 10.594106 9.349947 10.381463 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347417 3.321929 0.000000 34 H 9.890957 2.564460 1.773120 0.000000 35 H 8.154587 3.051489 4.236473 4.682865 0.000000 36 H 9.893359 2.504638 4.716478 4.516014 1.771004 37 H 8.972758 2.479602 4.892106 4.822745 1.768409 38 H 8.692925 4.021730 2.539358 3.480365 3.449258 39 H 10.407871 4.271539 4.487457 4.651993 3.446747 40 H 13.893070 4.515337 6.118426 4.701978 6.465977 41 H 12.875878 5.759311 6.552775 6.205850 5.491413 42 H 11.941643 4.685883 3.632956 2.541507 6.705532 43 H 6.617417 5.156685 4.593963 5.158958 5.900070 44 H 11.403750 6.843408 4.766234 5.174157 7.101237 45 H 4.570839 6.836191 5.865047 6.895708 6.652776 46 H 4.586158 5.541064 4.534936 5.966332 3.686399 47 H 2.666694 8.938640 7.669726 8.971536 8.119372 48 H 2.667234 8.011645 6.727935 8.300431 5.950368 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930610 4.789796 0.000000 39 H 3.049340 4.601045 2.388798 0.000000 40 H 4.991470 6.190295 5.969475 4.938538 0.000000 41 H 4.431846 6.197461 4.713953 2.494736 4.285381 42 H 6.209060 6.989451 4.556526 5.338193 4.226664 43 H 6.830713 5.667186 6.563015 8.233768 9.336173 44 H 7.100963 8.264488 3.740771 4.579045 6.583824 45 H 7.983026 6.760854 7.385013 9.195122 11.159211 46 H 5.409501 4.816126 4.412980 5.909719 9.447315 47 H 9.682689 8.515722 8.761893 10.623761 13.249888 48 H 7.714793 7.085917 6.473738 7.966031 11.864699 41 42 43 44 45 41 H 0.000000 42 H 6.128454 0.000000 43 H 10.391951 7.462607 0.000000 44 H 5.479783 4.155135 9.288937 0.000000 45 H 11.553207 9.164779 2.250789 10.217512 0.000000 46 H 8.368597 8.082395 4.773563 7.752268 4.281213 47 H 13.082176 11.134981 4.694805 11.497466 2.449593 48 H 10.391729 10.284578 6.323475 9.390772 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1213213591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814987805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3040. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1456 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3112 588. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000607 -0.000003374 -0.000002137 2 9 0.000000413 -0.000003631 -0.000001015 3 9 0.000000190 -0.000000253 -0.000000811 4 8 -0.000000152 0.000001345 0.000000567 5 7 -0.000000884 -0.000001837 0.000003207 6 7 0.000000250 0.000000144 -0.000001355 7 7 -0.000000801 -0.000000163 0.000003986 8 7 -0.000001112 -0.000002598 0.000005203 9 7 -0.000000390 0.000005282 0.000000699 10 6 0.000000005 -0.000000425 -0.000000024 11 6 0.000000503 -0.000000624 -0.000001936 12 6 -0.000000212 -0.000001975 0.000001339 13 6 0.000000047 -0.000000348 -0.000000238 14 6 0.000000748 0.000001035 -0.000003252 15 6 0.000000554 -0.000001016 -0.000001815 16 6 0.000000231 -0.000001952 -0.000000702 17 6 -0.000000014 0.000001350 0.000000057 18 6 0.000000283 -0.000000592 -0.000001359 19 6 0.000000308 -0.000001976 -0.000000921 20 6 -0.000000073 0.000001388 -0.000000168 21 6 -0.000000705 -0.000003077 0.000003645 22 6 0.000000483 -0.000002507 -0.000001520 23 6 0.000000192 -0.000000281 -0.000000548 24 6 0.000000222 0.000000654 -0.000000911 25 6 -0.000001377 -0.000000563 0.000005319 26 6 0.000000342 0.000000036 -0.000000890 27 6 0.000000017 0.000002589 -0.000000551 28 6 0.000000056 0.000001228 -0.000000655 29 6 0.000000036 0.000003743 0.000000133 30 6 -0.000000030 0.000003080 -0.000000157 31 6 -0.000000513 0.000004346 0.000000564 32 1 0.000000691 -0.000001937 -0.000002530 33 1 -0.000000334 -0.000001694 0.000001693 34 1 -0.000000077 -0.000003320 0.000000745 35 1 0.000000549 0.000002285 -0.000002686 36 1 0.000000752 0.000001330 -0.000003392 37 1 0.000001088 0.000000746 -0.000004633 38 1 -0.000000527 0.000001525 0.000001928 39 1 -0.000000186 0.000002633 0.000000370 40 1 0.000000458 -0.000003270 -0.000001260 41 1 -0.000000138 0.000002704 0.000000044 42 1 -0.000000559 -0.000004430 0.000003034 43 1 0.000000563 -0.000003430 -0.000001631 44 1 -0.000001547 0.000000368 0.000006341 45 1 0.000000346 -0.000001462 -0.000001227 46 1 -0.000000052 0.000003049 -0.000000394 47 1 0.000000064 0.000000667 -0.000000509 48 1 -0.000000315 0.000005207 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006341 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000059 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 19 116 DE= -4.55D-11 DEPred=-5.34D-12 R= 8.51D+00 Trust test= 8.51D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00199 0.00230 0.00303 0.00406 0.00645 Eigenvalues --- 0.00793 0.01002 0.01399 0.01511 0.01603 Eigenvalues --- 0.01865 0.01899 0.01951 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02229 0.02237 Eigenvalues --- 0.02243 0.02248 0.02256 0.02288 0.02314 Eigenvalues --- 0.02318 0.02322 0.02327 0.02335 0.02481 Eigenvalues --- 0.02532 0.02571 0.03258 0.03292 0.04065 Eigenvalues --- 0.04518 0.04937 0.05281 0.05624 0.05676 Eigenvalues --- 0.05758 0.05920 0.06010 0.06568 0.06658 Eigenvalues --- 0.07753 0.08371 0.08733 0.09335 0.12445 Eigenvalues --- 0.14827 0.15371 0.15604 0.15927 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16024 Eigenvalues --- 0.16037 0.16062 0.16139 0.16714 0.17476 Eigenvalues --- 0.18617 0.19857 0.21310 0.21960 0.22298 Eigenvalues --- 0.22811 0.23066 0.23344 0.24027 0.24178 Eigenvalues --- 0.24411 0.24734 0.24946 0.25056 0.25112 Eigenvalues --- 0.25258 0.25884 0.26063 0.27370 0.28096 Eigenvalues --- 0.29114 0.29678 0.29816 0.31816 0.32533 Eigenvalues --- 0.33122 0.33351 0.34255 0.34957 0.34973 Eigenvalues --- 0.35078 0.35136 0.35417 0.35517 0.35934 Eigenvalues --- 0.35960 0.35996 0.36012 0.36064 0.36123 Eigenvalues --- 0.36165 0.36314 0.36569 0.36620 0.36677 Eigenvalues --- 0.37649 0.41839 0.42911 0.43061 0.43544 Eigenvalues --- 0.44027 0.45200 0.46145 0.46689 0.47120 Eigenvalues --- 0.47243 0.47515 0.48130 0.48177 0.48538 Eigenvalues --- 0.49262 0.49701 0.50025 0.52026 0.52960 Eigenvalues --- 0.53758 0.54132 0.56762 0.57025 0.62555 Eigenvalues --- 0.65135 0.65773 1.29352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-6.67421177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99179128D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 -0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11057 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 -0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 -0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92432 A58 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A59 2.25091 0.00000 0.00000 0.00000 0.00000 2.25091 A60 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A61 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A62 2.13212 0.00000 0.00000 0.00000 0.00000 2.13212 A63 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 -0.00000 0.00000 0.00000 0.00000 2.08334 A65 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A66 2.00433 -0.00000 0.00000 0.00000 0.00000 2.00433 A67 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A68 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A70 2.09924 -0.00000 0.00000 0.00000 0.00000 2.09924 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10843 -0.00000 0.00000 0.00000 0.00000 2.10843 A73 2.07280 -0.00000 0.00000 0.00000 0.00000 2.07280 A74 2.10196 0.00000 0.00000 -0.00000 -0.00000 2.10196 A75 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 -0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00556 D2 -3.12944 0.00000 0.00000 0.00001 0.00001 -3.12943 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 0.00001 0.00001 3.13680 D5 -2.88293 0.00000 0.00000 0.00002 0.00002 -2.88292 D6 -0.80604 -0.00000 0.00000 0.00002 0.00002 -0.80602 D7 1.31713 0.00000 0.00000 0.00002 0.00002 1.31715 D8 3.02620 -0.00000 0.00000 -0.00001 -0.00001 3.02619 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01322 -0.00000 0.00000 -0.00002 -0.00002 -1.01323 D11 1.06159 -0.00000 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0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000419 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-4.121238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573118 2.602394 2 9 0 -3.555969 -0.942317 1.735028 3 9 0 -6.925328 -0.954871 -1.503837 4 8 0 -0.782271 0.312718 -1.216007 5 7 0 -2.180308 1.986193 0.808080 6 7 0 1.562393 -1.045272 0.237836 7 7 0 -1.971448 2.726894 -0.301174 8 7 0 -3.793231 3.458399 0.801948 9 7 0 8.655605 0.780323 -1.744327 10 6 0 -1.502352 -0.185886 -0.116554 11 6 0 -0.864616 -1.548194 0.272389 12 6 0 -1.373823 0.812792 1.053204 13 6 0 -2.968283 -0.396076 -0.486350 14 6 0 -0.773460 -2.475622 -0.936052 15 6 0 0.490717 -1.367147 0.889008 16 6 0 -3.929217 -0.766726 0.446867 17 6 0 -3.407844 -0.222441 -1.795836 18 6 0 2.654882 -0.936523 1.066526 19 6 0 -5.260990 -0.960896 0.140600 20 6 0 -4.735417 -0.407263 -2.156529 21 6 0 -3.275471 2.425708 1.441479 22 6 0 2.395063 -1.185930 2.386775 23 6 0 -5.638969 -0.773576 -1.176867 24 6 0 3.951088 -0.572952 0.484804 25 6 0 -2.963705 3.596889 -0.256529 26 6 0 5.120251 -0.544609 1.252217 27 6 0 4.025867 -0.245188 -0.872724 28 6 0 6.330431 -0.196216 0.684975 29 6 0 5.231540 0.103904 -1.451161 30 6 0 6.392618 0.130766 -0.673667 31 6 0 7.641090 0.489316 -1.264484 32 1 0 -1.520546 -1.988213 1.024414 33 1 0 -0.330078 1.111117 1.134418 34 1 0 -1.696982 0.379122 1.994483 35 1 0 -0.096411 -2.052462 -1.673603 36 1 0 -1.753592 -2.609414 -1.390746 37 1 0 -0.395683 -3.450277 -0.632536 38 1 0 -1.018346 1.250901 -1.305877 39 1 0 -2.679187 0.058566 -2.541318 40 1 0 -5.972362 -1.243713 0.900807 41 1 0 -5.069635 -0.271695 -3.174086 42 1 0 -3.644243 1.973848 2.347045 43 1 0 3.069484 -1.163912 3.225227 44 1 0 -3.084437 4.355408 -1.011516 45 1 0 5.089810 -0.802357 2.301342 46 1 0 3.122222 -0.267776 -1.463177 47 1 0 7.229041 -0.178087 1.284250 48 1 0 5.281193 0.356681 -2.500377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430251 0.000000 3 F 8.720037 4.673648 0.000000 4 O 4.523440 4.239944 6.279074 0.000000 5 N 4.942783 3.365687 6.042353 2.975224 0.000000 6 N 2.557727 5.333837 8.665045 3.074939 4.850028 7 N 5.855456 4.485525 6.288300 2.842412 1.350076 8 N 7.009328 4.504801 5.882485 4.799305 2.183792 9 N 9.330048 12.813896 15.679100 9.464210 11.197585 10 C 3.788994 2.866686 5.650182 1.405675 2.456115 11 C 2.830616 3.122465 6.343441 2.384344 3.809187 12 C 3.545618 2.882196 6.362570 2.397776 1.444774 13 C 4.969480 2.361837 4.123801 2.411107 2.823413 14 C 3.953892 4.150669 6.362432 2.802373 4.992896 15 C 1.743993 4.155947 7.803422 2.978847 4.287868 16 C 5.207837 1.352592 3.580129 3.719358 3.281421 17 C 6.196303 3.606545 3.604776 2.741574 3.628400 18 C 2.534033 6.246727 9.919048 4.310984 5.655805 19 C 6.517454 2.334447 2.339708 4.849886 4.315260 20 C 7.349436 4.101414 2.349807 4.126780 4.587605 21 C 5.786405 3.392410 5.781406 4.212245 1.339309 22 C 1.710950 5.991570 10.102472 5.032041 5.786939 23 C 7.459578 3.584201 1.339588 4.976854 4.849606 24 C 3.972344 7.619410 11.063317 5.107040 6.651898 25 C 6.974124 4.992140 6.161879 4.057712 2.083613 26 C 4.695259 8.698740 12.363661 6.454991 7.739534 27 C 4.961885 8.048019 10.992299 4.852556 6.805937 28 C 6.066075 9.969965 13.456657 7.379924 8.786965 29 C 6.276554 9.405674 12.203000 6.022028 7.973874 30 C 6.749782 10.292119 13.387885 7.197657 8.895687 31 C 8.172933 11.679931 14.639791 8.425351 10.148695 32 H 2.789933 2.396210 6.055702 3.295273 4.034599 33 H 3.241991 3.870878 7.397703 2.523176 2.072584 34 H 3.183065 2.295507 6.430660 3.338915 2.055196 35 H 4.383799 4.981941 6.918644 2.504771 5.178042 36 H 4.821782 3.974700 5.431128 3.084292 5.112390 37 H 3.909472 4.677888 7.044322 3.827534 5.900463 38 H 5.133251 4.527344 6.308491 0.971594 2.521830 39 H 6.389691 4.478577 4.486996 2.327946 3.896549 40 H 6.934938 2.574047 2.602670 5.817252 4.982024 41 H 8.297133 5.180765 2.588447 4.749432 5.413310 42 H 5.647100 2.981003 5.845701 4.862672 2.124070 43 H 2.443398 6.794588 11.059114 6.061437 6.582255 44 H 7.928004 5.985961 6.572205 4.656729 3.121146 45 H 4.425354 8.665438 12.604213 6.935162 7.928459 46 H 4.888336 7.435170 10.071097 3.955139 6.193206 47 H 6.764522 10.821447 14.447249 8.406742 9.666783 48 H 7.096624 9.885418 12.317159 6.198156 8.323172 6 7 8 9 10 6 N 0.000000 7 N 5.196903 0.000000 8 N 7.020255 2.251859 0.000000 9 N 7.587847 10.899820 12.985727 0.000000 10 C 3.202624 2.956083 4.401430 10.332826 0.000000 11 C 2.478809 4.453137 5.824362 10.006184 1.553662 12 C 3.569117 2.419769 3.593870 10.412332 1.543442 13 C 4.633889 3.283430 4.146954 11.750795 1.526395 14 C 2.979953 5.376283 6.881298 10.008084 2.538848 15 C 1.294650 4.923409 6.453346 8.843725 2.525639 16 C 5.502641 4.074041 4.242200 12.867495 2.558220 17 C 5.432875 3.604972 4.521680 12.105163 2.540123 18 C 1.375531 6.057570 7.807913 6.845227 4.386995 19 C 6.824597 4.961456 4.703389 14.151197 3.846313 20 C 6.767751 4.572177 4.958189 13.449897 3.829258 21 C 6.074651 2.197278 1.320426 12.458219 3.520205 22 C 2.308909 6.449937 7.897876 7.754130 4.738838 23 C 7.344032 5.144982 5.023154 14.389977 4.310596 24 C 2.447436 6.825187 8.736524 5.378927 5.500133 25 C 6.502278 1.320400 1.351912 12.048026 4.057651 26 C 3.733361 7.962911 9.781461 4.820108 6.772082 27 C 2.818189 6.717717 8.812456 4.821393 5.580011 28 C 4.863643 8.856538 10.763755 3.501652 7.873694 29 C 4.199519 7.751489 9.888155 3.502529 6.870986 30 C 5.054204 8.765628 10.816751 2.586376 7.920934 31 C 6.446897 9.916431 11.992884 1.159385 9.239923 32 H 3.318486 4.918611 5.905944 10.903429 2.133195 33 H 3.005881 2.713993 4.196868 9.441350 2.149738 34 H 3.967144 3.295058 3.911310 11.014341 2.193990 35 H 2.723905 5.314280 7.082685 9.199318 2.808056 36 H 4.011805 5.450763 6.766564 10.952932 2.749577 37 H 3.221126 6.383594 7.831403 10.052854 3.485283 38 H 3.783606 2.023954 4.125041 9.695308 1.926943 39 H 5.189717 3.555153 4.896671 11.385677 2.706322 40 H 7.566468 5.763488 5.183459 15.002362 4.704786 41 H 7.498228 5.181112 5.599255 13.839550 4.699082 42 H 6.377531 3.221551 2.147886 13.017299 3.914265 43 H 3.348119 7.279071 8.621769 7.725365 5.746801 44 H 7.233343 2.096517 2.143750 12.294178 4.891554 45 H 4.093866 8.312044 9.965472 5.620249 7.048607 46 H 2.435367 6.021940 8.175491 5.638784 4.817342 47 H 5.827341 9.777602 11.616675 3.482228 8.843051 48 H 4.826257 7.940730 10.142542 3.483926 7.210650 11 12 13 14 15 11 C 0.000000 12 C 2.538350 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526027 3.889890 3.056795 0.000000 15 C 1.499974 2.873256 3.846982 2.481472 0.000000 16 C 3.167478 3.064729 1.389845 3.845984 4.482389 17 C 3.535985 3.650477 1.392163 3.571559 4.870063 18 C 3.659461 4.392123 5.858626 4.258247 2.213721 19 C 4.437386 4.369082 2.443070 4.857108 5.814403 20 C 4.710039 4.805334 2.431539 4.633010 6.124471 21 C 4.792796 2.523593 3.431232 5.994643 5.373559 22 C 3.902226 4.469654 6.135487 4.769069 2.429543 23 C 5.049240 5.067667 2.784220 5.160245 6.495630 24 C 4.918050 5.531550 6.989429 5.287753 3.573275 25 C 5.581918 3.463281 3.999576 6.491095 6.155236 26 C 6.147022 6.637405 8.274604 6.576713 4.716045 27 C 5.189020 5.829681 7.006440 5.292673 4.106066 28 C 7.332583 7.778768 9.374329 7.634703 5.959444 29 C 6.546996 7.099661 8.271513 6.555860 5.487785 30 C 7.508753 7.985290 9.377586 7.629861 6.286345 31 C 8.880341 9.313698 10.674653 8.927674 7.694922 32 H 1.090598 2.804993 2.629307 2.153864 2.109321 33 H 2.846183 1.088576 3.443638 4.165108 2.622159 34 H 2.715325 1.085590 2.893384 4.194102 3.009577 35 H 2.152047 4.156554 3.521482 1.086941 2.716864 36 H 2.163905 4.222395 2.681842 1.088718 3.431826 37 H 2.157940 4.687455 3.995971 1.088480 2.727679 38 H 3.217062 2.425607 2.680749 3.752827 3.734831 39 H 3.713663 3.897874 2.124422 3.553982 4.883450 40 H 5.155259 5.039742 3.415726 5.649800 6.464268 41 H 5.584785 5.718839 3.413953 5.321956 6.973253 42 H 4.943208 2.859524 3.755209 6.230402 5.512350 43 H 4.933971 5.326164 7.128816 5.814210 3.485579 44 H 6.436500 4.442903 4.781829 7.211745 7.010088 45 H 6.334675 6.778282 8.536344 6.903511 4.844103 46 H 4.532828 5.264430 6.169676 4.508745 3.696784 47 H 8.270934 8.662823 10.352197 8.616753 6.853838 48 H 7.006264 7.558123 8.525069 6.864974 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615374 6.742379 0.000000 19 C 1.380261 2.780153 7.969878 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407092 4.184546 6.827465 4.135657 4.806540 22 C 6.628386 7.217775 1.368491 7.981922 8.490682 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882779 7.712202 1.466539 9.226665 9.080719 25 C 4.524170 4.141739 7.339674 5.119437 4.773070 26 C 9.087948 9.062165 2.503223 10.448883 10.429411 27 C 8.080637 7.490842 2.473507 9.369353 8.856327 28 C 10.278257 10.049334 3.768727 11.629365 11.426797 29 C 9.395742 8.652413 3.749720 10.665865 10.004952 30 C 10.421198 9.870819 4.258879 11.732917 11.239285 31 C 11.763434 11.084578 5.685851 13.059136 12.440961 32 H 2.761755 3.825397 4.306044 3.978370 4.790950 33 H 4.117381 4.453920 3.620418 5.440111 5.704631 34 H 2.948043 4.201839 4.640123 4.234936 5.203978 35 H 4.565076 3.785434 4.040202 5.581731 4.945734 36 H 3.392000 2.932284 5.317085 4.167070 3.785126 37 H 4.566444 4.565666 4.302524 5.519598 5.515050 38 H 3.951722 2.849649 4.889347 4.998437 4.158093 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146630 3.858968 8.634302 1.078866 3.402497 41 H 3.828434 2.159525 8.837021 3.390982 1.079585 42 H 3.347034 4.695002 7.056129 4.011857 5.209850 43 H 7.540482 8.249438 2.209885 8.885546 9.510641 44 H 5.392290 4.655797 8.078525 5.858997 5.169122 45 H 9.207780 9.451629 2.733432 10.575112 10.796472 46 H 7.322568 6.538690 2.658012 8.563337 7.889403 47 H 11.205108 11.073944 4.641720 12.566686 12.451496 48 H 9.735499 8.736768 4.614400 10.947529 10.051583 21 22 23 24 25 21 C 0.000000 22 C 6.789143 0.000000 23 C 4.762067 8.798593 0.000000 24 C 7.882281 2.532677 9.735019 0.000000 25 C 2.086167 7.653679 5.206249 8.108730 0.000000 26 C 8.907680 3.020789 11.032393 1.398810 9.207533 27 C 8.111643 3.764154 9.684046 1.398536 7.999710 28 C 9.985997 4.400316 12.127091 2.417287 10.082412 29 C 9.280483 4.943585 10.909315 2.417778 8.988332 30 C 10.159358 5.203888 12.076015 2.792552 9.986430 31 C 11.412412 6.607491 13.340260 4.219542 11.096605 32 H 4.768271 4.222757 4.825183 5.677404 5.909051 33 H 3.240027 3.777726 6.089206 4.646124 3.879405 34 H 2.643096 4.398649 5.188972 5.923367 4.126216 35 H 6.313808 4.842002 5.709838 4.819742 6.491891 36 H 5.974117 5.788550 4.302580 6.340997 6.424097 37 H 6.864540 4.693801 5.912112 5.331216 7.509904 38 H 3.744697 5.587949 5.046316 5.588224 3.223230 39 H 4.671358 7.182123 3.363702 7.315516 4.221486 40 H 4.585869 8.498543 2.156134 9.954790 5.815743 41 H 5.639012 9.353113 2.136565 9.739182 5.283278 42 H 1.077135 6.816083 4.893387 8.224548 3.142609 43 H 7.505037 1.076257 9.765651 2.938772 8.437251 44 H 3.126886 8.501748 5.732316 8.719307 1.077002 45 H 9.007647 2.723250 11.278540 2.156183 9.526550 46 H 7.524782 4.024164 8.780448 2.138874 7.309592 47 H 10.823551 5.059512 13.114778 3.397059 10.978001 48 H 9.645496 5.881637 11.057987 3.397750 9.138497 26 27 28 29 30 26 C 0.000000 27 C 2.408880 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799711 6.115551 8.060044 7.489732 8.366105 33 H 5.697490 4.984219 6.802463 6.215407 7.030285 34 H 6.919459 6.431302 8.153845 7.742908 8.521874 35 H 6.168274 4.571742 7.093154 5.752082 6.919093 36 H 7.648424 6.265785 8.688129 7.493851 8.624589 37 H 6.513120 5.466296 7.587184 6.705817 7.675063 38 H 6.888401 5.279203 7.749978 6.355924 7.521753 39 H 8.694019 6.916229 9.573250 7.985618 9.262342 40 H 11.120175 10.203286 12.349193 11.527152 12.540371 41 H 11.113074 9.382171 12.035762 10.451016 11.738710 42 H 9.184641 8.609391 10.342426 9.833747 10.642379 43 H 2.912379 4.307195 4.245362 5.305700 5.284013 44 H 9.820975 8.470015 10.594107 9.350082 10.381537 45 H 1.080751 3.393686 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861643 2.141848 3.387869 47 H 2.140645 3.862300 1.080259 3.398825 2.151380 48 H 3.862666 2.141808 3.398980 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762826 0.000000 33 H 8.347508 3.321921 0.000000 34 H 9.891036 2.564457 1.773120 0.000000 35 H 8.154565 3.051489 4.236486 4.682871 0.000000 36 H 9.893337 2.504636 4.716481 4.516008 1.771004 37 H 8.972707 2.479603 4.892110 4.822749 1.768408 38 H 8.692960 4.021731 2.539348 3.480362 3.449260 39 H 10.407880 4.271557 4.487450 4.651986 3.446753 40 H 13.893090 4.515332 6.118428 4.701978 6.465947 41 H 12.875878 5.759329 6.552768 6.205841 5.491406 42 H 11.941763 4.685869 3.632968 2.541510 6.705513 43 H 6.617420 5.156687 4.593938 5.158962 5.900080 44 H 11.403840 6.843412 4.766229 5.174157 7.101229 45 H 4.570838 6.836198 5.865005 6.895695 6.652807 46 H 4.586157 5.541056 4.535109 5.966457 3.686323 47 H 2.666694 8.938643 7.669732 8.971555 8.119386 48 H 2.667234 8.011637 6.728095 8.300554 5.950306 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930626 4.789798 0.000000 39 H 3.049371 4.601067 2.388801 0.000000 40 H 4.991430 6.190267 5.969492 4.938538 0.000000 41 H 4.431859 6.197474 4.713963 2.494736 4.285381 42 H 6.209021 6.989433 4.556515 5.338140 4.226635 43 H 6.830721 5.667203 6.562970 8.233755 9.336181 44 H 7.100965 8.264486 3.740768 4.579014 6.583862 45 H 7.983053 6.760900 7.384948 9.195100 11.159209 46 H 5.409443 4.816008 4.413096 5.909757 9.447345 47 H 9.682699 8.515734 8.761858 10.623746 13.249892 48 H 7.714739 7.085808 6.473843 7.966065 11.864730 41 42 43 44 45 41 H 0.000000 42 H 6.128385 0.000000 43 H 10.391945 7.462631 0.000000 44 H 5.479763 4.155134 9.288898 0.000000 45 H 11.553192 9.164774 2.250779 10.217430 0.000000 46 H 8.368616 8.082556 4.773570 7.752447 4.281213 47 H 13.082162 11.135020 4.694801 11.497432 2.449591 48 H 10.391745 10.284752 6.323480 9.390968 4.943329 46 47 48 46 H 0.000000 47 H 4.941899 0.000000 48 H 2.475255 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897539 0.0621762 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1203562557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0805336593 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000005 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2377. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3069 1634. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2377. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1268 574. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 5 cycles NFock= 5 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 0.000000464 -0.000003164 -0.000002163 2 9 0.000000187 -0.000003570 -0.000001037 3 9 0.000000265 -0.000000237 -0.000000757 4 8 -0.000000209 0.000001578 0.000000593 5 7 -0.000000630 -0.000002056 0.000002928 6 7 0.000000402 0.000000331 -0.000001372 7 7 -0.000001137 -0.000000658 0.000003958 8 7 -0.000000827 -0.000002219 0.000005237 9 7 -0.000000513 0.000005393 0.000000797 10 6 0.000000050 -0.000000287 0.000000021 11 6 0.000000461 -0.000000640 -0.000001869 12 6 -0.000000093 -0.000001570 0.000001609 13 6 -0.000000041 -0.000000269 -0.000000364 14 6 0.000000733 0.000000864 -0.000003340 15 6 0.000000619 -0.000001213 -0.000001694 16 6 0.000000120 -0.000001977 -0.000000522 17 6 0.000000024 0.000001332 0.000000110 18 6 0.000000044 -0.000000537 -0.000001305 19 6 0.000000582 -0.000001923 -0.000000731 20 6 -0.000000036 0.000001340 -0.000000170 21 6 -0.000000635 -0.000003420 0.000003696 22 6 0.000000685 -0.000002741 -0.000001581 23 6 0.000000022 -0.000000255 -0.000000799 24 6 0.000000355 0.000000668 -0.000000774 25 6 -0.000001522 -0.000000385 0.000005286 26 6 0.000000267 -0.000000036 -0.000000870 27 6 -0.000000013 0.000002636 -0.000000741 28 6 -0.000000082 0.000001086 -0.000000188 29 6 -0.000000362 0.000003745 0.000000004 30 6 -0.000000140 0.000003190 -0.000000121 31 6 0.000000010 0.000004242 0.000000224 32 1 0.000000723 -0.000001956 -0.000002517 33 1 -0.000000350 -0.000001665 0.000001809 34 1 -0.000000043 -0.000003445 0.000000542 35 1 0.000000572 0.000002311 -0.000002736 36 1 0.000000831 0.000001345 -0.000003341 37 1 0.000001080 0.000000767 -0.000004640 38 1 -0.000000622 0.000001377 0.000001932 39 1 -0.000000176 0.000002640 0.000000384 40 1 0.000000409 -0.000003267 -0.000001246 41 1 -0.000000164 0.000002694 0.000000004 42 1 -0.000000630 -0.000004514 0.000002984 43 1 0.000000593 -0.000003449 -0.000001688 44 1 -0.000001528 0.000000385 0.000006296 45 1 0.000000358 -0.000001502 -0.000001258 46 1 0.000000037 0.000003101 -0.000000367 47 1 0.000000157 0.000000644 -0.000000484 48 1 -0.000000298 0.000005286 0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006296 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000093 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= 4.91D-11 DEPred=-4.12D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00207 0.00259 0.00349 0.00390 0.00646 Eigenvalues --- 0.00792 0.01003 0.01397 0.01511 0.01601 Eigenvalues --- 0.01866 0.01900 0.01951 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02201 0.02229 0.02238 Eigenvalues --- 0.02242 0.02248 0.02256 0.02288 0.02314 Eigenvalues --- 0.02318 0.02320 0.02327 0.02335 0.02481 Eigenvalues --- 0.02532 0.02571 0.03262 0.03291 0.04065 Eigenvalues --- 0.04484 0.04936 0.05240 0.05628 0.05674 Eigenvalues --- 0.05723 0.05758 0.06014 0.06511 0.06667 Eigenvalues --- 0.07748 0.08318 0.08717 0.09324 0.12487 Eigenvalues --- 0.14725 0.15377 0.15607 0.15951 0.15993 Eigenvalues --- 0.16001 0.16004 0.16007 0.16013 0.16029 Eigenvalues --- 0.16037 0.16063 0.16139 0.16763 0.17467 Eigenvalues --- 0.18583 0.19902 0.21276 0.21949 0.22325 Eigenvalues --- 0.22778 0.23036 0.23361 0.24030 0.24280 Eigenvalues --- 0.24416 0.24727 0.24940 0.25061 0.25137 Eigenvalues --- 0.25255 0.25911 0.26085 0.27289 0.28049 Eigenvalues --- 0.29076 0.29776 0.29823 0.31813 0.32554 Eigenvalues --- 0.33100 0.33278 0.34248 0.34954 0.34975 Eigenvalues --- 0.35086 0.35135 0.35407 0.35549 0.35934 Eigenvalues --- 0.35963 0.36000 0.36016 0.36070 0.36122 Eigenvalues --- 0.36178 0.36305 0.36580 0.36615 0.36674 Eigenvalues --- 0.37877 0.41852 0.42903 0.43074 0.43552 Eigenvalues --- 0.43980 0.45222 0.46071 0.46702 0.47203 Eigenvalues --- 0.47245 0.47509 0.48165 0.48209 0.48544 Eigenvalues --- 0.49347 0.49869 0.50342 0.51995 0.52970 Eigenvalues --- 0.53818 0.54128 0.56740 0.57033 0.62541 Eigenvalues --- 0.65121 0.65759 1.29371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.20362840D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51983 0.48017 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 -0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 -0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 -0.00000 0.00000 0.00000 2.04025 R32 2.58607 -0.00000 -0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 -0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 -0.00000 0.00000 2.03876 R36 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 -0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 -0.00000 0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 -0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 -0.00000 0.00000 2.64111 R50 2.04162 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.429888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573149 2.602389 2 9 0 -3.555968 -0.942283 1.735037 3 9 0 -6.925337 -0.954860 -1.503816 4 8 0 -0.782273 0.312696 -1.216026 5 7 0 -2.180291 1.986192 0.808058 6 7 0 1.562388 -1.045275 0.237837 7 7 0 -1.971450 2.726875 -0.301211 8 7 0 -3.793192 3.458421 0.801950 9 7 0 8.655591 0.780376 -1.744306 10 6 0 -1.502350 -0.185896 -0.116565 11 6 0 -0.864619 -1.548204 0.272386 12 6 0 -1.373808 0.812790 1.053185 13 6 0 -2.968285 -0.396081 -0.486352 14 6 0 -0.773466 -2.475640 -0.936048 15 6 0 0.490713 -1.367159 0.889006 16 6 0 -3.929218 -0.766708 0.446875 17 6 0 -3.407848 -0.222464 -1.795839 18 6 0 2.654878 -0.936535 1.066527 19 6 0 -5.260993 -0.960872 0.140615 20 6 0 -4.735424 -0.407281 -2.156525 21 6 0 -3.275431 2.425730 1.441480 22 6 0 2.395061 -1.185960 2.386774 23 6 0 -5.638975 -0.773571 -1.176854 24 6 0 3.951082 -0.572953 0.484808 25 6 0 -2.963693 3.596885 -0.256550 26 6 0 5.120250 -0.544641 1.252216 27 6 0 4.025855 -0.245144 -0.872709 28 6 0 6.330429 -0.196235 0.684978 29 6 0 5.231525 0.103961 -1.451142 30 6 0 6.392608 0.130792 -0.673654 31 6 0 7.641078 0.489356 -1.264466 32 1 0 -1.520552 -1.988215 1.024414 33 1 0 -0.330061 1.111111 1.134389 34 1 0 -1.696963 0.379127 1.994468 35 1 0 -0.096414 -2.052488 -1.673601 36 1 0 -1.753599 -2.609431 -1.390743 37 1 0 -0.395694 -3.450294 -0.632527 38 1 0 -1.018353 1.250877 -1.305907 39 1 0 -2.679192 0.058526 -2.541328 40 1 0 -5.972365 -1.243671 0.900830 41 1 0 -5.069644 -0.271728 -3.174083 42 1 0 -3.644188 1.973886 2.347060 43 1 0 3.069483 -1.163950 3.225225 44 1 0 -3.084434 4.355396 -1.011544 45 1 0 5.089814 -0.802425 2.301332 46 1 0 3.122205 -0.267709 -1.463157 47 1 0 7.229043 -0.178131 1.284248 48 1 0 5.281173 0.356773 -2.500350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430254 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523456 4.239945 6.279073 0.000000 5 N 4.942799 3.365671 6.042351 2.975224 0.000000 6 N 2.557727 5.333834 8.665045 3.074938 4.850009 7 N 5.855480 4.485502 6.288277 2.842409 1.350076 8 N 7.009338 4.504789 5.882511 4.799317 2.183792 9 N 9.330047 12.813881 15.679101 9.464200 11.197540 10 C 3.789004 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122474 6.343442 2.384345 3.809185 12 C 3.545634 2.882191 6.362571 2.397776 1.444774 13 C 4.969483 2.361838 4.123801 2.411107 2.823411 14 C 3.953883 4.150686 6.362441 2.802371 4.992895 15 C 1.743993 4.155949 7.803422 2.978854 4.287864 16 C 5.207838 1.352592 3.580129 3.719357 3.281411 17 C 6.196304 3.606545 3.604776 2.741573 3.628407 18 C 2.534033 6.246722 9.919048 4.310990 5.655793 19 C 6.517453 2.334446 2.339708 4.849885 4.315251 20 C 7.349435 4.101414 2.349807 4.126779 4.587610 21 C 5.786411 3.392402 5.781433 4.212255 1.339309 22 C 1.710950 5.991567 10.102471 5.032056 5.786945 23 C 7.459576 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619401 11.063317 5.107041 6.651876 25 C 6.974144 4.992120 6.161873 4.057719 2.083613 26 C 4.695259 8.698735 12.363663 6.455000 7.739528 27 C 4.961884 8.048004 10.992297 4.852540 6.805886 28 C 6.066074 9.969957 13.456658 7.379929 8.786950 29 C 6.276553 9.405657 12.202999 6.022011 7.973820 30 C 6.749782 10.292106 13.387886 7.197651 8.895650 31 C 8.172932 11.679916 14.639792 8.425343 10.148654 32 H 2.789930 2.396221 6.055698 3.295273 4.034597 33 H 3.242017 3.870876 7.397704 2.523176 2.072585 34 H 3.183072 2.295502 6.430662 3.338914 2.055196 35 H 4.383793 4.981955 6.918656 2.504770 5.178041 36 H 4.821775 3.974722 5.431139 3.084287 5.112391 37 H 3.909457 4.677906 7.044329 3.827534 5.900462 38 H 5.133276 4.527337 6.308479 0.971594 2.521832 39 H 6.389694 4.478577 4.486996 2.327945 3.896561 40 H 6.934935 2.574046 2.602669 5.817251 4.982012 41 H 8.297132 5.180765 2.588447 4.749431 5.413318 42 H 5.647097 2.981006 5.845746 4.862684 2.124070 43 H 2.443399 6.794585 11.059113 6.061454 6.582265 44 H 7.928027 5.985938 6.572191 4.656734 3.121146 45 H 4.425354 8.665437 12.604216 6.935179 7.928473 46 H 4.888335 7.435152 10.071094 3.955110 6.193137 47 H 6.764522 10.821441 14.447252 8.406751 9.666779 48 H 7.096623 9.885399 12.317157 6.198130 8.323102 6 7 8 9 10 6 N 0.000000 7 N 5.196893 0.000000 8 N 7.020238 2.251859 0.000000 9 N 7.587847 10.899788 12.985667 0.000000 10 C 3.202617 2.956076 4.401440 10.332811 0.000000 11 C 2.478809 4.453132 5.824369 10.006185 1.553662 12 C 3.569096 2.419770 3.593870 10.412293 1.543442 13 C 4.633886 3.283414 4.146972 11.750786 1.526396 14 C 2.979961 5.376276 6.881312 10.008098 2.538849 15 C 1.294650 4.923411 6.453344 8.843725 2.525640 16 C 5.502639 4.074017 4.242205 12.867485 2.558221 17 C 5.432873 3.604962 4.521715 12.105160 2.540123 18 C 1.375531 6.057573 7.807897 6.845227 4.386993 19 C 6.824596 4.961430 4.703398 14.151190 3.846313 20 C 6.767750 4.572163 4.958228 13.449897 3.829258 21 C 6.074630 2.197277 1.320427 12.458159 3.520215 22 C 2.308910 6.449958 7.897874 7.754130 4.738844 23 C 7.344032 5.144960 5.023179 14.389975 4.310597 24 C 2.447436 6.825180 8.736495 5.378926 5.500126 25 C 6.502267 1.320401 1.351911 12.047983 4.057654 26 C 3.733360 7.962924 9.781447 4.820109 6.772082 27 C 2.818189 6.717676 8.812399 4.821393 5.579992 28 C 4.863642 8.856541 10.763730 3.501652 7.873690 29 C 4.199519 7.751443 9.888091 3.502529 6.870967 30 C 5.054204 8.765605 10.816703 2.586377 7.920922 31 C 6.446897 9.916403 11.992830 1.159385 9.239909 32 H 3.318487 4.918604 5.905949 10.903430 2.133194 33 H 3.005856 2.714000 4.196863 9.441304 2.149738 34 H 3.967120 3.295058 3.911308 11.014299 2.193988 35 H 2.723913 5.314275 7.082700 9.199332 2.808057 36 H 4.011811 5.450752 6.766585 10.952946 2.749578 37 H 3.221139 6.383588 7.831415 10.052880 3.485283 38 H 3.783607 2.023952 4.125051 9.695296 1.926942 39 H 5.189714 3.555153 4.896712 11.385676 2.706321 40 H 7.566467 5.763459 5.183458 15.002353 4.704786 41 H 7.498229 5.181103 5.599302 13.839555 4.699082 42 H 6.377506 3.221550 2.147886 13.017231 3.914278 43 H 3.348119 7.279098 8.621768 7.725363 5.746808 44 H 7.233336 2.096517 2.143750 12.294140 4.891555 45 H 4.093864 8.312078 9.965479 5.620250 7.048614 46 H 2.435368 6.021874 8.175419 5.638784 4.817314 47 H 5.827340 9.777617 11.616660 3.482228 8.843051 48 H 4.826258 7.940664 10.142461 3.483926 7.210625 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056799 0.000000 15 C 1.499975 2.873251 3.846982 2.481472 0.000000 16 C 3.167483 3.064726 1.389845 3.845997 4.482389 17 C 3.535980 3.650481 1.392163 3.571556 4.870062 18 C 3.659461 4.392110 5.858624 4.258250 2.213720 19 C 4.437390 4.369081 2.443070 4.857121 5.814403 20 C 4.710036 4.805338 2.431539 4.633010 6.124470 21 C 4.792801 2.523592 3.431252 5.994656 5.373554 22 C 3.902226 4.469657 6.135490 4.769065 2.429543 23 C 5.049240 5.067668 2.784220 5.160253 6.495630 24 C 4.918050 5.531528 6.989426 5.287760 3.573275 25 C 5.581919 3.463282 3.999576 6.491099 6.155238 26 C 6.147021 6.637396 8.274605 6.576712 4.716044 27 C 5.189021 5.829636 7.006428 5.292693 4.106067 28 C 7.332582 7.778751 9.374328 7.634706 5.959443 29 C 6.546997 7.099614 8.271502 6.555881 5.487785 30 C 7.508753 7.985257 9.377579 7.629873 6.286345 31 C 8.880341 9.313662 10.674645 8.927688 7.694921 32 H 1.090598 2.804994 2.629303 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165105 2.622157 34 H 2.715321 1.085590 2.893385 4.194099 3.009566 35 H 2.152047 4.156551 3.521489 1.086941 2.716864 36 H 2.163905 4.222396 2.681847 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425610 2.680741 3.752824 3.734841 39 H 3.713656 3.897879 2.124422 3.553971 4.883448 40 H 5.155264 5.039739 3.415726 5.649816 6.464269 41 H 5.584781 5.718844 3.413953 5.321952 6.973252 42 H 4.943216 2.859524 3.755238 6.230419 5.512341 43 H 4.933971 5.326171 7.128819 5.814205 3.485580 44 H 6.436501 4.442904 4.781824 7.211748 7.010093 45 H 6.334673 6.778289 8.536349 6.903502 4.844101 46 H 4.532829 5.264370 6.169659 4.508775 3.696784 47 H 8.270933 8.662815 10.352198 8.616752 6.853837 48 H 7.006266 7.558065 8.525053 6.865002 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615371 6.742380 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407101 4.184579 6.827443 4.135671 4.806576 22 C 6.628385 7.217779 1.368491 7.981920 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882773 7.712202 1.466539 9.226662 9.080720 25 C 4.524157 4.141752 7.339671 5.119422 4.773079 26 C 9.087946 9.062169 2.503222 10.448881 10.429415 27 C 8.080626 7.490836 2.473507 9.369345 8.856324 28 C 10.278253 10.049337 3.768727 11.629362 11.426800 29 C 9.395730 8.652407 3.749720 10.665857 10.004949 30 C 10.421190 9.870818 4.258879 11.732911 11.239285 31 C 11.763424 11.084576 5.685850 13.059130 12.440962 32 H 2.761757 3.825388 4.306044 3.978371 4.790942 33 H 4.117380 4.453923 3.620403 5.440110 5.704634 34 H 2.948042 4.201842 4.640103 4.234936 5.203982 35 H 4.565088 3.785436 4.040206 5.581745 4.945738 36 H 3.392018 2.932278 5.317087 4.167088 3.785124 37 H 4.566457 4.565661 4.302529 5.519611 5.515047 38 H 3.951712 2.849641 4.889360 4.998425 4.158083 39 H 3.342594 1.079652 6.516062 3.859753 2.143161 40 H 2.146629 3.858968 8.634298 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347059 4.695043 7.056099 4.011890 5.209897 43 H 7.540481 8.249442 2.209884 8.885544 9.510644 44 H 5.392272 4.655804 8.078527 5.858975 5.169124 45 H 9.207781 9.451637 2.733431 10.575113 10.796478 46 H 7.322554 6.538679 2.658012 8.563327 7.889396 47 H 11.205106 11.073949 4.641720 12.566685 12.451501 48 H 9.735484 8.736758 4.614400 10.947518 10.051578 21 22 23 24 25 21 C 0.000000 22 C 6.789136 0.000000 23 C 4.762094 8.798593 0.000000 24 C 7.882247 2.532677 9.735018 0.000000 25 C 2.086167 7.653692 5.206244 8.108716 0.000000 26 C 8.907659 3.020789 11.032394 1.398810 9.207538 27 C 8.111585 3.764153 9.684042 1.398536 7.999663 28 C 9.985967 4.400316 12.127092 2.417286 10.082407 29 C 9.280419 4.943584 10.909311 2.417778 8.988279 30 C 10.159307 5.203887 12.076013 2.792551 9.986398 31 C 11.412356 6.607491 13.340258 4.219542 11.096567 32 H 4.768276 4.222755 4.825179 5.677405 5.909050 33 H 3.240021 3.777736 6.089207 4.646097 3.879407 34 H 2.643093 4.398643 5.188975 5.923339 4.126216 35 H 6.313819 4.842000 5.709848 4.819750 6.491897 36 H 5.974137 5.788547 4.302590 6.341003 6.424102 37 H 6.864550 4.693794 5.912118 5.331229 7.509908 38 H 3.744706 5.587974 5.046305 5.588229 3.223236 39 H 4.671393 7.182128 3.363702 7.315518 4.221509 40 H 4.585876 8.498540 2.156133 9.954785 5.815722 41 H 5.639052 9.353116 2.136565 9.739186 5.283294 42 H 1.077135 6.816063 4.893431 8.224506 3.142609 43 H 7.505031 1.076257 9.765651 2.938771 8.437269 44 H 3.126886 8.501767 5.732304 8.719299 1.077002 45 H 9.007645 2.723251 11.278543 2.156183 9.526577 46 H 7.524711 4.024163 8.780441 2.138874 7.309524 47 H 10.823529 5.059512 13.114780 3.397059 10.978008 48 H 9.645418 5.881636 11.057982 3.397750 9.138423 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799710 6.115554 8.060044 7.489734 8.366106 33 H 5.697481 4.984162 6.802444 6.215349 7.030244 34 H 6.919442 6.431256 8.153822 7.742860 8.521837 35 H 6.168273 4.571763 7.093157 5.752104 6.919106 36 H 7.648424 6.265803 8.688131 7.493870 8.624600 37 H 6.513119 5.466331 7.587190 6.705852 7.675085 38 H 6.888420 5.279183 7.749990 6.355902 7.521747 39 H 8.694025 6.916224 9.573255 7.985613 9.262342 40 H 11.120172 10.203279 12.349188 11.527144 12.540364 41 H 11.113080 9.382171 12.035768 10.451017 11.738714 42 H 9.184608 8.609330 10.342384 9.833679 10.642320 43 H 2.912379 4.307193 4.245361 5.305698 5.284011 44 H 9.820988 8.469973 10.594110 9.350033 10.381511 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141808 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347464 3.321925 0.000000 34 H 9.890996 2.564457 1.773120 0.000000 35 H 8.154579 3.051489 4.236480 4.682867 0.000000 36 H 9.893350 2.504636 4.716480 4.516010 1.771004 37 H 8.972731 2.479603 4.892108 4.822745 1.768408 38 H 8.692950 4.021730 2.539356 3.480364 3.449258 39 H 10.407880 4.271546 4.487454 4.651990 3.446747 40 H 13.893082 4.515336 6.118426 4.701977 6.465963 41 H 12.875883 5.759320 6.552773 6.205846 5.491408 42 H 11.941699 4.685879 3.632958 2.541507 6.705527 43 H 6.617419 5.156685 4.593952 5.158958 5.900077 44 H 11.403808 6.843409 4.766233 5.174157 7.101235 45 H 4.570838 6.836195 5.865017 6.895692 6.652798 46 H 4.586158 5.541060 4.535034 5.966401 3.686358 47 H 2.666694 8.938642 7.669723 8.971539 8.119385 48 H 2.667234 8.011641 6.728024 8.300498 5.950336 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930618 4.789797 0.000000 39 H 3.049354 4.601054 2.388797 0.000000 40 H 4.991453 6.190285 5.969480 4.938538 0.000000 41 H 4.431852 6.197467 4.713955 2.494737 4.285381 42 H 6.209049 6.989447 4.556525 5.338180 4.226661 43 H 6.830717 5.667193 6.562998 8.233762 9.336176 44 H 7.100966 8.264488 3.740772 4.579034 6.583834 45 H 7.983044 6.760883 7.384980 9.195110 11.159208 46 H 5.409470 4.816058 4.413054 5.909745 9.447335 47 H 9.682698 8.515732 8.761878 10.623754 13.249889 48 H 7.714765 7.085855 6.473805 7.966055 11.864720 41 42 43 44 45 41 H 0.000000 42 H 6.128437 0.000000 43 H 10.391949 7.462610 0.000000 44 H 5.479773 4.155134 9.288922 0.000000 45 H 11.553199 9.164757 2.250781 10.217465 0.000000 46 H 8.368613 8.082485 4.773568 7.752381 4.281213 47 H 13.082170 11.134984 4.694802 11.497448 2.449592 48 H 10.391744 10.284673 6.323478 9.390895 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897532 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1206146268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0807920468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000722 -0.000003329 -0.000002066 2 9 0.000000374 -0.000003613 -0.000000908 3 9 0.000000221 -0.000000251 -0.000000776 4 8 -0.000000213 0.000001441 0.000000636 5 7 -0.000000463 -0.000001784 0.000002653 6 7 0.000000450 0.000000241 -0.000001536 7 7 -0.000001135 -0.000000221 0.000004266 8 7 -0.000001383 -0.000002177 0.000005103 9 7 -0.000000291 0.000005363 0.000000695 10 6 0.000000038 -0.000000281 -0.000000006 11 6 0.000000461 -0.000000683 -0.000002028 12 6 -0.000000281 -0.000001840 0.000001404 13 6 0.000000091 -0.000000329 -0.000000304 14 6 0.000000752 0.000001022 -0.000003269 15 6 0.000000342 -0.000001125 -0.000001685 16 6 0.000000236 -0.000001957 -0.000000721 17 6 -0.000000095 0.000001344 0.000000018 18 6 0.000000387 -0.000000614 -0.000001156 19 6 0.000000294 -0.000001985 -0.000000874 20 6 0.000000016 0.000001396 -0.000000131 21 6 -0.000000713 -0.000003302 0.000003849 22 6 0.000000485 -0.000002500 -0.000001693 23 6 0.000000145 -0.000000262 -0.000000690 24 6 0.000000193 0.000000664 -0.000000860 25 6 -0.000000962 -0.000000830 0.000005170 26 6 0.000000192 -0.000000016 -0.000000896 27 6 0.000000011 0.000002555 -0.000000426 28 6 0.000000091 0.000001210 -0.000000551 29 6 -0.000000090 0.000003772 -0.000000006 30 6 0.000000000 0.000003128 -0.000000064 31 6 -0.000000564 0.000004228 0.000000498 32 1 0.000000695 -0.000001942 -0.000002520 33 1 -0.000000373 -0.000001699 0.000001720 34 1 -0.000000034 -0.000003369 0.000000753 35 1 0.000000569 0.000002286 -0.000002711 36 1 0.000000785 0.000001342 -0.000003370 37 1 0.000001095 0.000000738 -0.000004620 38 1 -0.000000538 0.000001436 0.000001945 39 1 -0.000000222 0.000002625 0.000000391 40 1 0.000000422 -0.000003279 -0.000001240 41 1 -0.000000118 0.000002696 0.000000056 42 1 -0.000000625 -0.000004540 0.000003154 43 1 0.000000505 -0.000003446 -0.000001701 44 1 -0.000001587 0.000000388 0.000006363 45 1 0.000000368 -0.000001467 -0.000001274 46 1 -0.000000020 0.000003075 -0.000000422 47 1 0.000000077 0.000000655 -0.000000507 48 1 -0.000000310 0.000005232 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006363 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000045 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= -2.68D-11 DEPred=-3.43D-11 R= 7.82D-01 Trust test= 7.82D-01 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00145 0.00223 0.00304 0.00413 0.00645 Eigenvalues --- 0.00791 0.01003 0.01395 0.01505 0.01601 Eigenvalues --- 0.01875 0.01906 0.01949 0.02119 0.02124 Eigenvalues --- 0.02180 0.02189 0.02205 0.02230 0.02237 Eigenvalues --- 0.02242 0.02250 0.02257 0.02287 0.02314 Eigenvalues --- 0.02317 0.02319 0.02325 0.02335 0.02478 Eigenvalues --- 0.02533 0.02579 0.03248 0.03291 0.04085 Eigenvalues --- 0.04489 0.04936 0.05239 0.05616 0.05653 Eigenvalues --- 0.05679 0.05758 0.06017 0.06576 0.06694 Eigenvalues --- 0.07761 0.08320 0.08728 0.09311 0.12658 Eigenvalues --- 0.14810 0.15386 0.15612 0.15973 0.15993 Eigenvalues --- 0.16002 0.16004 0.16006 0.16016 0.16033 Eigenvalues --- 0.16040 0.16068 0.16140 0.16904 0.17458 Eigenvalues --- 0.18642 0.20008 0.21244 0.21946 0.22380 Eigenvalues --- 0.22791 0.23049 0.23386 0.24022 0.24362 Eigenvalues --- 0.24485 0.24742 0.24945 0.25063 0.25173 Eigenvalues --- 0.25443 0.25924 0.26086 0.27276 0.28077 Eigenvalues --- 0.29064 0.29787 0.30001 0.31986 0.32513 Eigenvalues --- 0.33106 0.33321 0.34208 0.34957 0.34977 Eigenvalues --- 0.35095 0.35152 0.35406 0.35626 0.35935 Eigenvalues --- 0.35965 0.36008 0.36032 0.36079 0.36128 Eigenvalues --- 0.36252 0.36297 0.36566 0.36623 0.36698 Eigenvalues --- 0.37890 0.41938 0.42921 0.43092 0.43547 Eigenvalues --- 0.44027 0.45228 0.46063 0.46662 0.47218 Eigenvalues --- 0.47337 0.47523 0.48177 0.48344 0.48572 Eigenvalues --- 0.49393 0.49796 0.51655 0.51971 0.53052 Eigenvalues --- 0.53797 0.54882 0.57012 0.57481 0.62606 Eigenvalues --- 0.65113 0.65890 1.29611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.28712090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67359 0.32641 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 0.00000 2.53093 R10 2.44653 0.00000 -0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 0.00000 2.59938 R12 2.49520 -0.00000 -0.00000 -0.00000 -0.00000 2.49520 R13 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0.00000 -0.00000 -0.00295 D96 3.13802 -0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13977 D98 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D99 -0.00167 0.00000 -0.00000 0.00000 0.00000 -0.00167 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13887 -0.00000 -0.00000 -0.00000 -0.00000 -3.13887 D102 0.00939 -0.00000 -0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 0.00000 -0.00000 -0.00000 -0.00000 0.00286 D104 -3.13206 -0.00000 -0.00000 -0.00000 -0.00000 -3.13206 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.750681D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573135 2.602391 2 9 0 -3.555971 -0.942295 1.735033 3 9 0 -6.925333 -0.954866 -1.503828 4 8 0 -0.782273 0.312707 -1.216018 5 7 0 -2.180301 1.986192 0.808067 6 7 0 1.562391 -1.045272 0.237837 7 7 0 -1.971455 2.726881 -0.301197 8 7 0 -3.793208 3.458414 0.801954 9 7 0 8.655598 0.780351 -1.744315 10 6 0 -1.502351 -0.185891 -0.116560 11 6 0 -0.864617 -1.548199 0.272387 12 6 0 -1.373816 0.812792 1.053194 13 6 0 -2.968284 -0.396079 -0.486351 14 6 0 -0.773463 -2.475632 -0.936049 15 6 0 0.490715 -1.367152 0.889007 16 6 0 -3.929219 -0.766715 0.446871 17 6 0 -3.407845 -0.222456 -1.795839 18 6 0 2.654880 -0.936530 1.066527 19 6 0 -5.260992 -0.960881 0.140607 20 6 0 -4.735420 -0.407276 -2.156528 21 6 0 -3.275448 2.425722 1.441483 22 6 0 2.395063 -1.185948 2.386774 23 6 0 -5.638972 -0.773574 -1.176862 24 6 0 3.951086 -0.572953 0.484806 25 6 0 -2.963701 3.596886 -0.256540 26 6 0 5.120251 -0.544629 1.252216 27 6 0 4.025861 -0.245162 -0.872716 28 6 0 6.330431 -0.196229 0.684976 29 6 0 5.231532 0.103937 -1.451150 30 6 0 6.392614 0.130780 -0.673660 31 6 0 7.641084 0.489337 -1.264474 32 1 0 -1.520549 -1.988213 1.024415 33 1 0 -0.330070 1.111115 1.134403 34 1 0 -1.696972 0.379125 1.994474 35 1 0 -0.096413 -2.052475 -1.673602 36 1 0 -1.753595 -2.609425 -1.390743 37 1 0 -0.395687 -3.450286 -0.632530 38 1 0 -1.018354 1.250887 -1.305895 39 1 0 -2.679188 0.058540 -2.541324 40 1 0 -5.972365 -1.243686 0.900819 41 1 0 -5.069638 -0.271718 -3.174087 42 1 0 -3.644208 1.973872 2.347059 43 1 0 3.069485 -1.163936 3.225225 44 1 0 -3.084440 4.355400 -1.011531 45 1 0 5.089813 -0.802398 2.301336 46 1 0 3.122213 -0.267735 -1.463165 47 1 0 7.229043 -0.178115 1.284248 48 1 0 5.281182 0.356735 -2.500362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720036 4.673647 0.000000 4 O 4.523449 4.239945 6.279073 0.000000 5 N 4.942793 3.365675 6.042351 2.975223 0.000000 6 N 2.557727 5.333838 8.665046 3.074938 4.850018 7 N 5.855471 4.485507 6.288281 2.842409 1.350076 8 N 7.009334 4.504793 5.882505 4.799314 2.183792 9 N 9.330047 12.813890 15.679101 9.464206 11.197563 10 C 3.789000 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122473 6.343442 2.384345 3.809185 12 C 3.545627 2.882192 6.362571 2.397776 1.444774 13 C 4.969482 2.361838 4.123801 2.411107 2.823411 14 C 3.953887 4.150682 6.362437 2.802372 4.992895 15 C 1.743993 4.155951 7.803423 2.978851 4.287866 16 C 5.207839 1.352592 3.580129 3.719357 3.281413 17 C 6.196303 3.606545 3.604776 2.741573 3.628404 18 C 2.534033 6.246727 9.919049 4.310988 5.655800 19 C 6.517455 2.334446 2.339708 4.849886 4.315252 20 C 7.349436 4.101414 2.349807 4.126779 4.587608 21 C 5.786408 3.392404 5.781427 4.212252 1.339309 22 C 1.710950 5.991572 10.102473 5.032051 5.786945 23 C 7.459578 3.584201 1.339588 4.976853 4.849603 24 C 3.972344 7.619408 11.063318 5.107042 6.651888 25 C 6.974136 4.992125 6.161874 4.057717 2.083613 26 C 4.695259 8.698740 12.363663 6.454997 7.739534 27 C 4.961885 8.048013 10.992298 4.852548 6.805910 28 C 6.066074 9.969964 13.456659 7.379928 8.786960 29 C 6.276554 9.405667 12.203000 6.022019 7.973846 30 C 6.749782 10.292115 13.387886 7.197655 8.895669 31 C 8.172932 11.679926 14.639792 8.425348 10.148675 32 H 2.789931 2.396220 6.055701 3.295273 4.034597 33 H 3.242006 3.870877 7.397704 2.523176 2.072585 34 H 3.183070 2.295503 6.430661 3.338914 2.055196 35 H 4.383796 4.981951 6.918649 2.504770 5.178040 36 H 4.821777 3.974715 5.431135 3.084291 5.112390 37 H 3.909462 4.677902 7.044328 3.827534 5.900462 38 H 5.133267 4.527339 6.308480 0.971594 2.521831 39 H 6.389692 4.478577 4.486996 2.327945 3.896557 40 H 6.934939 2.574046 2.602669 5.817252 4.982014 41 H 8.297132 5.180765 2.588447 4.749431 5.413315 42 H 5.647098 2.981005 5.845735 4.862681 2.124070 43 H 2.443399 6.794591 11.059115 6.061448 6.582265 44 H 7.928018 5.985944 6.572194 4.656732 3.121146 45 H 4.425354 8.665440 12.604216 6.935173 7.928470 46 H 4.888335 7.435162 10.071096 3.955123 6.193168 47 H 6.764521 10.821447 14.447251 8.406749 9.666785 48 H 7.096624 9.885410 12.317158 6.198142 8.323134 6 7 8 9 10 6 N 0.000000 7 N 5.196899 0.000000 8 N 7.020246 2.251859 0.000000 9 N 7.587847 10.899808 12.985695 0.000000 10 C 3.202620 2.956077 4.401438 10.332819 0.000000 11 C 2.478809 4.453133 5.824368 10.006185 1.553662 12 C 3.569106 2.419769 3.593870 10.412312 1.543442 13 C 4.633888 3.283417 4.146968 11.750791 1.526396 14 C 2.979958 5.376277 6.881309 10.008092 2.538848 15 C 1.294650 4.923411 6.453346 8.843725 2.525640 16 C 5.502642 4.074022 4.242204 12.867491 2.558221 17 C 5.432873 3.604963 4.521707 12.105162 2.540123 18 C 1.375531 6.057575 7.807904 6.845227 4.386995 19 C 6.824598 4.961435 4.703397 14.151195 3.846314 20 C 6.767750 4.572165 4.958219 13.449897 3.829258 21 C 6.074639 2.197277 1.320427 12.458186 3.520212 22 C 2.308909 6.449953 7.897877 7.754130 4.738843 23 C 7.344033 5.144964 5.023174 14.389976 4.310597 24 C 2.447436 6.825188 8.736509 5.378926 5.500130 25 C 6.502273 1.320401 1.351911 12.048007 4.057653 26 C 3.733361 7.962924 9.781455 4.820108 6.772083 27 C 2.818189 6.717698 8.812425 4.821393 5.580001 28 C 4.863642 8.856546 10.763743 3.501652 7.873693 29 C 4.199519 7.751467 9.888121 3.502529 6.870976 30 C 5.054204 8.765621 10.816726 2.586376 7.920929 31 C 6.446897 9.916422 11.992856 1.159385 9.239916 32 H 3.318487 4.918605 5.905948 10.903429 2.133194 33 H 3.005868 2.713999 4.196864 9.441327 2.149738 34 H 3.967131 3.295058 3.911308 11.014320 2.193988 35 H 2.723911 5.314275 7.082695 9.199327 2.808056 36 H 4.011809 5.450755 6.766580 10.952940 2.749578 37 H 3.221133 6.383589 7.831413 10.052866 3.485283 38 H 3.783609 2.023951 4.125048 9.695306 1.926942 39 H 5.189714 3.555151 4.896702 11.385676 2.706321 40 H 7.566469 5.763465 5.183459 15.002359 4.704786 41 H 7.498228 5.181103 5.599291 13.839552 4.699082 42 H 6.377517 3.221550 2.147886 13.017260 3.914275 43 H 3.348119 7.279092 8.621770 7.725363 5.746806 44 H 7.233340 2.096517 2.143750 12.294163 4.891555 45 H 4.093864 8.312069 9.965477 5.620250 7.048612 46 H 2.435368 6.021905 8.175451 5.638784 4.817326 47 H 5.827340 9.777618 11.616668 3.482228 8.843052 48 H 4.826258 7.940696 10.142498 3.483926 7.210637 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526027 3.889889 3.056797 0.000000 15 C 1.499975 2.873254 3.846982 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845993 4.482391 17 C 3.535981 3.650479 1.392163 3.571556 4.870062 18 C 3.659461 4.392117 5.858626 4.258248 2.213720 19 C 4.437389 4.369081 2.443070 4.857117 5.814405 20 C 4.710037 4.805336 2.431539 4.633009 6.124470 21 C 4.792800 2.523592 3.431247 5.994652 5.373556 22 C 3.902226 4.469658 6.135490 4.769066 2.429543 23 C 5.049241 5.067668 2.784220 5.160250 6.495631 24 C 4.918050 5.531539 6.989428 5.287757 3.573275 25 C 5.581919 3.463282 3.999576 6.491098 6.155238 26 C 6.147021 6.637402 8.274605 6.576712 4.716044 27 C 5.189021 5.829657 7.006434 5.292685 4.106067 28 C 7.332583 7.778761 9.374329 7.634704 5.959444 29 C 6.546997 7.099636 8.271508 6.555872 5.487785 30 C 7.508753 7.985273 9.377584 7.629867 6.286345 31 C 8.880341 9.313680 10.674649 8.927682 7.694921 32 H 1.090598 2.804993 2.629305 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165107 2.622158 34 H 2.715322 1.085590 2.893384 4.194100 3.009571 35 H 2.152047 4.156552 3.521485 1.086941 2.716865 36 H 2.163905 4.222395 2.681845 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217063 2.425610 2.680742 3.752825 3.734838 39 H 3.713657 3.897878 2.124422 3.553973 4.883448 40 H 5.155264 5.039740 3.415726 5.649811 6.464271 41 H 5.584782 5.718843 3.413953 5.321952 6.973252 42 H 4.943215 2.859524 3.755231 6.230415 5.512345 43 H 4.933971 5.326171 7.128819 5.814206 3.485579 44 H 6.436500 4.442904 4.781826 7.211748 7.010092 45 H 6.334674 6.778289 8.536348 6.903505 4.844102 46 H 4.532829 5.264397 6.169667 4.508763 3.696784 47 H 8.270933 8.662821 10.352199 8.616751 6.853838 48 H 7.006266 7.558091 8.525061 6.864991 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615374 6.742379 0.000000 19 C 1.380260 2.780153 7.969878 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407099 4.184571 6.827453 4.135668 4.806567 22 C 6.628387 7.217777 1.368491 7.981923 8.490683 23 C 2.357925 2.380082 8.593447 1.383357 1.382146 24 C 7.882777 7.712202 1.466539 9.226665 9.080720 25 C 4.524160 4.141749 7.339675 5.119426 4.773076 26 C 9.087949 9.062167 2.503222 10.448883 10.429413 27 C 8.080632 7.490838 2.473507 9.369350 8.856325 28 C 10.278257 10.049336 3.768727 11.629365 11.426799 29 C 9.395737 8.652409 3.749720 10.665861 10.004950 30 C 10.421195 9.870819 4.258879 11.732915 11.239285 31 C 11.763430 11.084577 5.685850 13.059134 12.440962 32 H 2.761758 3.825391 4.306044 3.978373 4.790945 33 H 4.117380 4.453923 3.620412 5.440110 5.704634 34 H 2.948041 4.201840 4.640113 4.234935 5.203980 35 H 4.565083 3.785432 4.040205 5.581739 4.945733 36 H 3.392012 2.932280 5.317086 4.167081 3.785124 37 H 4.566454 4.565662 4.302525 5.519608 5.515048 38 H 3.951714 2.849641 4.889358 4.998427 4.158084 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634302 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347053 4.695033 7.056112 4.011882 5.209886 43 H 7.540484 8.249441 2.209884 8.885547 9.510644 44 H 5.392276 4.655802 8.078529 5.858980 5.169123 45 H 9.207782 9.451634 2.733431 10.575114 10.796475 46 H 7.322561 6.538683 2.658012 8.563332 7.889398 47 H 11.205109 11.073947 4.641720 12.566687 12.451499 48 H 9.735492 8.736762 4.614400 10.947524 10.051579 21 22 23 24 25 21 C 0.000000 22 C 6.789140 0.000000 23 C 4.762087 8.798595 0.000000 24 C 7.882263 2.532677 9.735019 0.000000 25 C 2.086167 7.653690 5.206245 8.108726 0.000000 26 C 8.907669 3.020789 11.032394 1.398810 9.207540 27 C 8.111611 3.764154 9.684044 1.398536 7.999686 28 C 9.985982 4.400316 12.127093 2.417286 10.082414 29 C 9.280448 4.943584 10.909313 2.417778 8.988306 30 C 10.159331 5.203887 12.076014 2.792551 9.986416 31 C 11.412382 6.607491 13.340259 4.219542 11.096589 32 H 4.768275 4.222756 4.825182 5.677404 5.909050 33 H 3.240022 3.777735 6.089207 4.646111 3.879407 34 H 2.643094 4.398648 5.188974 5.923353 4.126216 35 H 6.313816 4.842001 5.709842 4.819747 6.491895 36 H 5.974131 5.788548 4.302586 6.341000 6.424101 37 H 6.864548 4.693795 5.912116 5.331221 7.509907 38 H 3.744703 5.587968 5.046306 5.588231 3.223234 39 H 4.671385 7.182125 3.363702 7.315516 4.221503 40 H 4.585874 8.498544 2.156134 9.954789 5.815727 41 H 5.639042 9.353115 2.136565 9.739184 5.283290 42 H 1.077135 6.816072 4.893420 8.224524 3.142609 43 H 7.505035 1.076257 9.765653 2.938771 8.437266 44 H 3.126886 8.501762 5.732307 8.719306 1.077002 45 H 9.007647 2.723250 11.278543 2.156183 9.526570 46 H 7.524742 4.024164 8.780444 2.138874 7.309555 47 H 10.823540 5.059512 13.114780 3.397059 10.978010 48 H 9.645453 5.881637 11.057985 3.397750 9.138459 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799710 6.115553 8.060044 7.489733 8.366106 33 H 5.697488 4.984189 6.802455 6.215377 7.030265 34 H 6.919452 6.431277 8.153835 7.742883 8.521855 35 H 6.168274 4.571755 7.093157 5.752095 6.919101 36 H 7.648423 6.265796 8.688130 7.493863 8.624596 37 H 6.513117 5.466315 7.587185 6.705836 7.675073 38 H 6.888416 5.279195 7.749990 6.355916 7.521755 39 H 8.694022 6.916225 9.573252 7.985614 9.262342 40 H 11.120176 10.203284 12.349192 11.527149 12.540369 41 H 11.113077 9.382170 12.035765 10.451016 11.738712 42 H 9.184622 8.609356 10.342402 9.833708 10.642346 43 H 2.912378 4.307194 4.245361 5.305698 5.284011 44 H 9.820988 8.469995 10.594114 9.350059 10.381528 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861643 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141808 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347486 3.321923 0.000000 34 H 9.891016 2.564455 1.773120 0.000000 35 H 8.154573 3.051489 4.236483 4.682868 0.000000 36 H 9.893345 2.504636 4.716482 4.516008 1.771004 37 H 8.972718 2.479604 4.892109 4.822746 1.768408 38 H 8.692959 4.021730 2.539355 3.480364 3.449259 39 H 10.407880 4.271550 4.487454 4.651988 3.446745 40 H 13.893087 4.515337 6.118427 4.701976 6.465957 41 H 12.875880 5.759324 6.552772 6.205844 5.491404 42 H 11.941727 4.685877 3.632960 2.541508 6.705523 43 H 6.617419 5.156686 4.593949 5.158963 5.900078 44 H 11.403828 6.843410 4.766233 5.174157 7.101233 45 H 4.570838 6.836196 5.865015 6.895696 6.652802 46 H 4.586157 5.541059 4.535068 5.966426 3.686344 47 H 2.666694 8.938642 7.669730 8.971549 8.119385 48 H 2.667234 8.011640 6.728057 8.300524 5.950324 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930622 4.789797 0.000000 39 H 3.049360 4.601057 2.388796 0.000000 40 H 4.991444 6.190281 5.969482 4.938538 0.000000 41 H 4.431854 6.197469 4.713955 2.494737 4.285381 42 H 6.209041 6.989444 4.556522 5.338170 4.226655 43 H 6.830717 5.667194 6.562990 8.233759 9.336181 44 H 7.100967 8.264488 3.740771 4.579029 6.583841 45 H 7.983046 6.760887 7.384971 9.195105 11.159211 46 H 5.409460 4.816036 4.413075 5.909749 9.447341 47 H 9.682698 8.515730 8.761875 10.623750 13.249892 48 H 7.714755 7.085834 6.473825 7.966059 11.864725 41 42 43 44 45 41 H 0.000000 42 H 6.128424 0.000000 43 H 10.391947 7.462620 0.000000 44 H 5.479770 4.155134 9.288916 0.000000 45 H 11.553196 9.164764 2.250779 10.217455 0.000000 46 H 8.368613 8.082516 4.773569 7.752412 4.281213 47 H 13.082167 11.135000 4.694801 11.497448 2.449592 48 H 10.391744 10.284708 6.323479 9.390931 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475255 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897534 0.0621763 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1203380845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0805155020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1328 227. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000602 -0.000003404 -0.000002109 2 9 0.000000359 -0.000003586 -0.000001011 3 9 0.000000234 -0.000000246 -0.000000775 4 8 -0.000000189 0.000001408 0.000000640 5 7 -0.000000720 -0.000001964 0.000003146 6 7 0.000000267 0.000000192 -0.000001364 7 7 -0.000000865 -0.000000310 0.000003926 8 7 -0.000001007 -0.000002505 0.000005160 9 7 -0.000000415 0.000005341 0.000000745 10 6 0.000000084 -0.000000347 -0.000000085 11 6 0.000000515 -0.000000657 -0.000001902 12 6 -0.000000249 -0.000001917 0.000001341 13 6 0.000000034 -0.000000322 -0.000000180 14 6 0.000000760 0.000001011 -0.000003267 15 6 0.000000537 -0.000001051 -0.000001800 16 6 0.000000196 -0.000001982 -0.000000645 17 6 -0.000000062 0.000001333 0.000000003 18 6 0.000000271 -0.000000617 -0.000001414 19 6 0.000000399 -0.000001949 -0.000000850 20 6 -0.000000044 0.000001385 -0.000000175 21 6 -0.000000813 -0.000002964 0.000003687 22 6 0.000000520 -0.000002492 -0.000001602 23 6 0.000000093 -0.000000273 -0.000000662 24 6 0.000000212 0.000000657 -0.000000859 25 6 -0.000001489 -0.000000504 0.000005369 26 6 0.000000246 -0.000000030 -0.000000875 27 6 0.000000012 0.000002590 -0.000000494 28 6 0.000000076 0.000001152 -0.000000412 29 6 -0.000000239 0.000003781 -0.000000046 30 6 -0.000000160 0.000003083 -0.000000026 31 6 -0.000000175 0.000004344 0.000000343 32 1 0.000000695 -0.000001931 -0.000002547 33 1 -0.000000342 -0.000001669 0.000001715 34 1 -0.000000043 -0.000003350 0.000000735 35 1 0.000000567 0.000002284 -0.000002706 36 1 0.000000774 0.000001338 -0.000003377 37 1 0.000001088 0.000000751 -0.000004625 38 1 -0.000000552 0.000001453 0.000001934 39 1 -0.000000185 0.000002619 0.000000358 40 1 0.000000424 -0.000003261 -0.000001255 41 1 -0.000000116 0.000002688 0.000000036 42 1 -0.000000519 -0.000004478 0.000003023 43 1 0.000000577 -0.000003440 -0.000001610 44 1 -0.000001532 0.000000331 0.000006354 45 1 0.000000370 -0.000001491 -0.000001268 46 1 -0.000000011 0.000003092 -0.000000397 47 1 0.000000110 0.000000643 -0.000000514 48 1 -0.000000295 0.000005264 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006354 RMS 0.000001917 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 0.000000033 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= 2.68D-11 DEPred=-6.75D-12 R=-3.97D+00 Trust test=-3.97D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.20433181D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 0.00000 0.00000 -0.00000 -0.00000 1.92979 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 -0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92432 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 -0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A78 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A79 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A80 2.09160 0.00000 0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 -0.00000 0.00000 -0.00000 -0.00000 0.00555 D2 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D5 -2.88293 -0.00000 0.00000 -0.00001 -0.00001 -2.88294 D6 -0.80603 -0.00000 0.00000 -0.00001 -0.00001 -0.80604 D7 1.31714 -0.00000 0.00000 -0.00001 -0.00001 1.31713 D8 3.02620 0.00000 0.00000 0.00001 0.00001 3.02620 D9 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D10 -1.01322 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.256912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573168 2.602388 2 9 0 -3.555967 -0.942262 1.735044 3 9 0 -6.925343 -0.954854 -1.503803 4 8 0 -0.782274 0.312682 -1.216037 5 7 0 -2.180280 1.986192 0.808044 6 7 0 1.562385 -1.045277 0.237839 7 7 0 -1.971446 2.726865 -0.301233 8 7 0 -3.793170 3.458433 0.801943 9 7 0 8.655580 0.780411 -1.744294 10 6 0 -1.502349 -0.185902 -0.116570 11 6 0 -0.864622 -1.548210 0.272386 12 6 0 -1.373799 0.812790 1.053174 13 6 0 -2.968285 -0.396083 -0.486352 14 6 0 -0.773470 -2.475651 -0.936044 15 6 0 0.490711 -1.367167 0.889007 16 6 0 -3.929219 -0.766698 0.446880 17 6 0 -3.407850 -0.222478 -1.795840 18 6 0 2.654875 -0.936543 1.066529 19 6 0 -5.260995 -0.960858 0.140625 20 6 0 -4.735428 -0.407293 -2.156521 21 6 0 -3.275410 2.425742 1.441475 22 6 0 2.395060 -1.185978 2.386773 23 6 0 -5.638979 -0.773568 -1.176845 24 6 0 3.951078 -0.572954 0.484811 25 6 0 -2.963682 3.596883 -0.256568 26 6 0 5.120251 -0.544668 1.252213 27 6 0 4.025844 -0.245110 -0.872698 28 6 0 6.330428 -0.196253 0.684977 29 6 0 5.231513 0.104004 -1.451129 30 6 0 6.392601 0.130809 -0.673646 31 6 0 7.641069 0.489382 -1.264457 32 1 0 -1.520556 -1.988217 1.024415 33 1 0 -0.330051 1.111108 1.134373 34 1 0 -1.696951 0.379132 1.994460 35 1 0 -0.096415 -2.052505 -1.673598 36 1 0 -1.753602 -2.609440 -1.390740 37 1 0 -0.395703 -3.450306 -0.632518 38 1 0 -1.018355 1.250861 -1.305924 39 1 0 -2.679194 0.058501 -2.541333 40 1 0 -5.972367 -1.243645 0.900844 41 1 0 -5.069649 -0.271749 -3.174081 42 1 0 -3.644159 1.973907 2.347062 43 1 0 3.069483 -1.163972 3.225224 44 1 0 -3.084426 4.355388 -1.011566 45 1 0 5.089819 -0.802481 2.301322 46 1 0 3.122191 -0.267655 -1.463141 47 1 0 7.229045 -0.178170 1.284243 48 1 0 5.281157 0.356843 -2.500331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523466 4.239945 6.279073 0.000000 5 N 4.942810 3.365663 6.042351 2.975224 0.000000 6 N 2.557727 5.333831 8.665045 3.074936 4.849997 7 N 5.855495 4.485490 6.288269 2.842407 1.350076 8 N 7.009347 4.504782 5.882522 4.799322 2.183792 9 N 9.330047 12.813870 15.679099 9.464191 11.197509 10 C 3.789010 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122479 6.343442 2.384346 3.809184 12 C 3.545645 2.882188 6.362573 2.397776 1.444774 13 C 4.969486 2.361838 4.123801 2.411107 2.823411 14 C 3.953878 4.150697 6.362445 2.802370 4.992895 15 C 1.743993 4.155950 7.803421 2.978857 4.287862 16 C 5.207840 1.352592 3.580129 3.719357 3.281406 17 C 6.196306 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246719 9.919047 4.310993 5.655786 19 C 6.517453 2.334446 2.339708 4.849885 4.315247 20 C 7.349436 4.101414 2.349807 4.126779 4.587614 21 C 5.786418 3.392396 5.781445 4.212258 1.339309 22 C 1.710950 5.991566 10.102470 5.032064 5.786949 23 C 7.459576 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619396 11.063316 5.107040 6.651861 25 C 6.974157 4.992109 6.161872 4.057721 2.083613 26 C 4.695259 8.698733 12.363664 6.455006 7.739527 27 C 4.961884 8.047993 10.992294 4.852526 6.805849 28 C 6.066074 9.969953 13.456659 7.379931 8.786942 29 C 6.276553 9.405646 12.202995 6.021997 7.973780 30 C 6.749781 10.292098 13.387884 7.197645 8.895625 31 C 8.172932 11.679907 14.639790 8.425335 10.148625 32 H 2.789928 2.396228 6.055695 3.295273 4.034597 33 H 3.242033 3.870874 7.397705 2.523176 2.072585 34 H 3.183079 2.295500 6.430664 3.338913 2.055196 35 H 4.383788 4.981965 6.918664 2.504770 5.178041 36 H 4.821771 3.974736 5.431145 3.084283 5.112391 37 H 3.909447 4.677916 7.044332 3.827533 5.900461 38 H 5.133290 4.527333 6.308473 0.971594 2.521833 39 H 6.389696 4.478577 4.486996 2.327944 3.896567 40 H 6.934935 2.574046 2.602669 5.817251 4.982006 41 H 8.297132 5.180765 2.588447 4.749430 5.413324 42 H 5.647100 2.981004 5.845765 4.862688 2.124069 43 H 2.443400 6.794584 11.059112 6.061463 6.582271 44 H 7.928041 5.985927 6.572185 4.656736 3.121146 45 H 4.425354 8.665439 12.604218 6.935191 7.928488 46 H 4.888334 7.435138 10.071089 3.955085 6.193085 47 H 6.764522 10.821439 14.447253 8.406757 9.666779 48 H 7.096623 9.885384 12.317152 6.198108 8.323049 6 7 8 9 10 6 N 0.000000 7 N 5.196885 0.000000 8 N 7.020227 2.251859 0.000000 9 N 7.587846 10.899761 12.985627 0.000000 10 C 3.202612 2.956073 4.401444 10.332801 0.000000 11 C 2.478809 4.453130 5.824371 10.006184 1.553662 12 C 3.569084 2.419770 3.593870 10.412268 1.543442 13 C 4.633883 3.283408 4.146979 11.750779 1.526396 14 C 2.979965 5.376273 6.881318 10.008107 2.538849 15 C 1.294650 4.923412 6.453342 8.843724 2.525640 16 C 5.502637 4.074007 4.242205 12.867477 2.558222 17 C 5.432871 3.604960 4.521731 12.105156 2.540123 18 C 1.375531 6.057572 7.807887 6.845226 4.386991 19 C 6.824595 4.961419 4.703401 14.151184 3.846314 20 C 6.767749 4.572159 4.958245 13.449895 3.829258 21 C 6.074617 2.197277 1.320427 12.458120 3.520218 22 C 2.308910 6.449968 7.897875 7.754129 4.738847 23 C 7.344031 5.144952 5.023190 14.389972 4.310597 24 C 2.447436 6.825171 8.736477 5.378926 5.500121 25 C 6.502259 1.320401 1.351911 12.047950 4.057654 26 C 3.733359 7.962932 9.781443 4.820108 6.772082 27 C 2.818190 6.717641 8.812357 4.821393 5.579978 28 C 4.863641 8.856542 10.763719 3.501652 7.873688 29 C 4.199519 7.751405 9.888045 3.502529 6.870952 30 C 5.054204 8.765585 10.816671 2.586377 7.920913 31 C 6.446897 9.916379 11.992794 1.159385 9.239900 32 H 3.318488 4.918602 5.905951 10.903431 2.133194 33 H 3.005841 2.714004 4.196861 9.441274 2.149738 34 H 3.967106 3.295058 3.911307 11.014273 2.193988 35 H 2.723915 5.314273 7.082706 9.199339 2.808058 36 H 4.011813 5.450747 6.766593 10.952953 2.749577 37 H 3.221148 6.383585 7.831420 10.052897 3.485284 38 H 3.783606 2.023950 4.125054 9.695284 1.926941 39 H 5.189712 3.555155 4.896731 11.385673 2.706321 40 H 7.566467 5.763446 5.183456 15.002347 4.704787 41 H 7.498228 5.181101 5.599323 13.839554 4.699082 42 H 6.377491 3.221550 2.147886 13.017190 3.914283 43 H 3.348119 7.279112 8.621770 7.725362 5.746812 44 H 7.233329 2.096517 2.143750 12.294108 4.891554 45 H 4.093862 8.312102 9.965492 5.620250 7.048620 46 H 2.435370 6.021820 8.175363 5.638784 4.817292 47 H 5.827339 9.777628 11.616657 3.482228 8.843052 48 H 4.826259 7.940609 10.142400 3.483926 7.210605 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873249 3.846982 2.481472 0.000000 16 C 3.167486 3.064726 1.389845 3.846005 4.482390 17 C 3.535978 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392102 5.858623 4.258251 2.213720 19 C 4.437392 4.369081 2.443070 4.857129 5.814403 20 C 4.710034 4.805340 2.431540 4.633010 6.124469 21 C 4.792803 2.523592 3.431259 5.994661 5.373550 22 C 3.902226 4.469660 6.135491 4.769063 2.429543 23 C 5.049241 5.067670 2.784220 5.160257 6.495629 24 C 4.918050 5.531513 6.989423 5.287764 3.573275 25 C 5.581920 3.463282 3.999575 6.491101 6.155238 26 C 6.147020 6.637393 8.274606 6.576709 4.716043 27 C 5.189022 5.829604 7.006419 5.292707 4.106067 28 C 7.332582 7.778743 9.374327 7.634705 5.959443 29 C 6.546997 7.099582 8.271492 6.555895 5.487785 30 C 7.508753 7.985235 9.377574 7.629880 6.286344 31 C 8.880341 9.313638 10.674638 8.927696 7.694921 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165104 2.622155 34 H 2.715320 1.085590 2.893385 4.194099 3.009560 35 H 2.152047 4.156550 3.521494 1.086941 2.716863 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217063 2.425612 2.680737 3.752822 3.734846 39 H 3.713651 3.897883 2.124422 3.553964 4.883447 40 H 5.155268 5.039738 3.415726 5.649826 6.464269 41 H 5.584778 5.718848 3.413953 5.321950 6.973251 42 H 4.943219 2.859523 3.755249 6.230426 5.512336 43 H 4.933971 5.326175 7.128821 5.814202 3.485580 44 H 6.436500 4.442905 4.781822 7.211749 7.010094 45 H 6.334671 6.778299 8.536354 6.903492 4.844100 46 H 4.532831 5.264326 6.169644 4.508797 3.696784 47 H 8.270932 8.662813 10.352200 8.616748 6.853837 48 H 7.006267 7.558023 8.525040 6.865021 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615369 6.742380 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407104 4.184593 6.827431 4.135677 4.806591 22 C 6.628385 7.217781 1.368491 7.981920 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882770 7.712201 1.466539 9.226659 9.080720 25 C 4.524150 4.141758 7.339667 5.119415 4.773084 26 C 9.087946 9.062171 2.503222 10.448881 10.429417 27 C 8.080617 7.490829 2.473507 9.369339 8.856319 28 C 10.278251 10.049338 3.768726 11.629360 11.426802 29 C 9.395721 8.652400 3.749720 10.665849 10.004944 30 C 10.421184 9.870815 4.258879 11.732906 11.239284 31 C 11.763417 11.084572 5.685850 13.059124 12.440960 32 H 2.761759 3.825383 4.306044 3.978371 4.790937 33 H 4.117379 4.453925 3.620394 5.440109 5.704636 34 H 2.948042 4.201844 4.640091 4.234937 5.203985 35 H 4.565097 3.785439 4.040205 5.581755 4.945743 36 H 3.392029 2.932274 5.317088 4.167099 3.785123 37 H 4.566464 4.565657 4.302533 5.519617 5.515045 38 H 3.951708 2.849637 4.889365 4.998420 4.158079 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634296 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347068 4.695060 7.056083 4.011903 5.209918 43 H 7.540481 8.249445 2.209884 8.885543 9.510645 44 H 5.392263 4.655808 8.078526 5.858965 5.169126 45 H 9.207784 9.451642 2.733430 10.575115 10.796482 46 H 7.322541 6.538667 2.658012 8.563318 7.889388 47 H 11.205106 11.073953 4.641720 12.566685 12.451505 48 H 9.735472 8.736748 4.614400 10.947509 10.051571 21 22 23 24 25 21 C 0.000000 22 C 6.789134 0.000000 23 C 4.762105 8.798593 0.000000 24 C 7.882228 2.532677 9.735017 0.000000 25 C 2.086167 7.653700 5.206243 8.108704 0.000000 26 C 8.907652 3.020789 11.032395 1.398810 9.207542 27 C 8.111545 3.764153 9.684038 1.398536 7.999625 28 C 9.985953 4.400316 12.127092 2.417286 10.082403 29 C 9.280375 4.943583 10.909306 2.417778 8.988237 30 C 10.159276 5.203886 12.076010 2.792551 9.986373 31 C 11.412321 6.607490 13.340255 4.219541 11.096538 32 H 4.768279 4.222755 4.825176 5.677405 5.909050 33 H 3.240018 3.777742 6.089208 4.646080 3.879408 34 H 2.643092 4.398640 5.188977 5.923322 4.126215 35 H 6.313824 4.841997 5.709856 4.819752 6.491901 36 H 5.974145 5.788545 4.302596 6.341006 6.424102 37 H 6.864554 4.693790 5.912120 5.331237 7.509909 38 H 3.744709 5.587987 5.046299 5.588229 3.223238 39 H 4.671409 7.182131 3.363702 7.315518 4.221520 40 H 4.585877 8.498538 2.156133 9.954782 5.815711 41 H 5.639070 9.353117 2.136565 9.739186 5.283303 42 H 1.077135 6.816056 4.893449 8.224482 3.142609 43 H 7.505030 1.076257 9.765651 2.938771 8.437280 44 H 3.126887 8.501777 5.732299 8.719290 1.077002 45 H 9.007653 2.723252 11.278546 2.156183 9.526599 46 H 7.524658 4.024162 8.780434 2.138874 7.309468 47 H 10.823523 5.059512 13.114782 3.397059 10.978015 48 H 9.645362 5.881635 11.057975 3.397750 9.138364 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799709 6.115556 8.060043 7.489736 8.366107 33 H 5.697479 4.984123 6.802435 6.215309 7.030218 34 H 6.919435 6.431226 8.153810 7.742829 8.521814 35 H 6.168269 4.571776 7.093155 5.752116 6.919111 36 H 7.648421 6.265814 8.688131 7.493881 8.624605 37 H 6.513116 5.466356 7.587192 6.705878 7.675099 38 H 6.888431 5.279163 7.749996 6.355881 7.521740 39 H 8.694029 6.916217 9.573257 7.985606 9.262340 40 H 11.120171 10.203272 12.349186 11.527136 12.540358 41 H 11.113083 9.382168 12.035771 10.451014 11.738714 42 H 9.184595 8.609288 10.342364 9.833634 10.642286 43 H 2.912380 4.307192 4.245361 5.305696 5.284010 44 H 9.820996 8.469936 10.594110 9.349991 10.381488 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347435 3.321928 0.000000 34 H 9.890971 2.564458 1.773120 0.000000 35 H 8.154585 3.051489 4.236476 4.682865 0.000000 36 H 9.893356 2.504637 4.716479 4.516012 1.771004 37 H 8.972748 2.479603 4.892107 4.822744 1.768409 38 H 8.692940 4.021730 2.539359 3.480365 3.449258 39 H 10.407877 4.271540 4.487457 4.651992 3.446745 40 H 13.893076 4.515338 6.118426 4.701977 6.465974 41 H 12.875883 5.759314 6.552775 6.205849 5.491411 42 H 11.941661 4.685884 3.632954 2.541506 6.705534 43 H 6.617417 5.156685 4.593961 5.158957 5.900073 44 H 11.403780 6.843408 4.766235 5.174156 7.101238 45 H 4.570839 6.836192 5.865030 6.895696 6.652787 46 H 4.586158 5.541062 4.534979 5.966362 3.686381 47 H 2.666694 8.938641 7.669722 8.971533 8.119379 48 H 2.667234 8.011644 6.727974 8.300459 5.950355 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930612 4.789796 0.000000 39 H 3.049343 4.601047 2.388795 0.000000 40 H 4.991466 6.190294 5.969474 4.938538 0.000000 41 H 4.431847 6.197462 4.713951 2.494737 4.285381 42 H 6.209061 6.989453 4.556529 5.338197 4.226670 43 H 6.830714 5.667187 6.563013 8.233766 9.336174 44 H 7.100965 8.264489 3.740773 4.579044 6.583821 45 H 7.983035 6.760869 7.385001 9.195116 11.159209 46 H 5.409488 4.816096 4.413019 5.909733 9.447326 47 H 9.682694 8.515729 8.761890 10.623759 13.249888 48 H 7.714782 7.085891 6.473772 7.966045 11.864710 41 42 43 44 45 41 H 0.000000 42 H 6.128459 0.000000 43 H 10.391951 7.462603 0.000000 44 H 5.479779 4.155135 9.288935 0.000000 45 H 11.553204 9.164759 2.250784 10.217491 0.000000 46 H 8.368607 8.082434 4.773566 7.752325 4.281213 47 H 13.082175 11.134972 4.694802 11.497459 2.449592 48 H 10.391739 10.284618 6.323476 9.390833 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897528 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1208918829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0810693088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2076 118. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000768 -0.000003389 -0.000002035 2 9 0.000000463 -0.000003640 -0.000000916 3 9 0.000000140 -0.000000265 -0.000000822 4 8 -0.000000200 0.000001395 0.000000605 5 7 -0.000000706 -0.000001650 0.000002754 6 7 0.000000482 0.000000185 -0.000001490 7 7 -0.000001034 -0.000000130 0.000004343 8 7 -0.000001579 -0.000002305 0.000005150 9 7 -0.000000452 0.000005282 0.000000758 10 6 -0.000000069 -0.000000359 0.000000011 11 6 0.000000434 -0.000000661 -0.000002083 12 6 -0.000000330 -0.000001963 0.000001286 13 6 0.000000100 -0.000000379 -0.000000275 14 6 0.000000738 0.000001081 -0.000003224 15 6 0.000000363 -0.000001064 -0.000001725 16 6 0.000000346 -0.000001904 -0.000000860 17 6 -0.000000029 0.000001343 0.000000099 18 6 0.000000456 -0.000000600 -0.000001168 19 6 0.000000173 -0.000002006 -0.000000954 20 6 -0.000000003 0.000001414 -0.000000153 21 6 -0.000000523 -0.000003260 0.000003793 22 6 0.000000434 -0.000002440 -0.000001720 23 6 0.000000259 -0.000000275 -0.000000522 24 6 0.000000143 0.000000653 -0.000000906 25 6 -0.000000829 -0.000000875 0.000005134 26 6 0.000000079 -0.000000012 -0.000000939 27 6 -0.000000067 0.000002498 -0.000000219 28 6 0.000000065 0.000001163 -0.000000357 29 6 -0.000000259 0.000003757 -0.000000129 30 6 -0.000000212 0.000003021 0.000000037 31 6 0.000000084 0.000004483 0.000000224 32 1 0.000000687 -0.000001940 -0.000002516 33 1 -0.000000360 -0.000001725 0.000001671 34 1 -0.000000051 -0.000003319 0.000000834 35 1 0.000000563 0.000002286 -0.000002693 36 1 0.000000752 0.000001333 -0.000003391 37 1 0.000001104 0.000000723 -0.000004617 38 1 -0.000000488 0.000001487 0.000001929 39 1 -0.000000232 0.000002616 0.000000382 40 1 0.000000447 -0.000003276 -0.000001246 41 1 -0.000000119 0.000002698 0.000000064 42 1 -0.000000614 -0.000004474 0.000003159 43 1 0.000000469 -0.000003442 -0.000001706 44 1 -0.000001614 0.000000409 0.000006366 45 1 0.000000380 -0.000001447 -0.000001284 46 1 -0.000000032 0.000003061 -0.000000431 47 1 0.000000133 0.000000680 -0.000000522 48 1 -0.000000260 0.000005231 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006366 RMS 0.000001918 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 0.000000068 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= 2.27D-12 DEPred=-1.26D-11 R=-1.81D-01 Trust test=-1.81D-01 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-7.92068634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000356 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.825179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742507 -1.573111 2.602393 2 9 0 -3.555972 -0.942318 1.735026 3 9 0 -6.925326 -0.954875 -1.503844 4 8 0 -0.782272 0.312725 -1.216006 5 7 0 -2.180315 1.986192 0.808084 6 7 0 1.562395 -1.045269 0.237835 7 7 0 -1.971461 2.726893 -0.301172 8 7 0 -3.793235 3.458401 0.801963 9 7 0 8.655612 0.780309 -1.744329 10 6 0 -1.502353 -0.185883 -0.116554 11 6 0 -0.864614 -1.548190 0.272387 12 6 0 -1.373827 0.812793 1.053206 13 6 0 -2.968284 -0.396075 -0.486352 14 6 0 -0.773457 -2.475617 -0.936054 15 6 0 0.490718 -1.367142 0.889007 16 6 0 -3.929218 -0.766727 0.446864 17 6 0 -3.407843 -0.222440 -1.795838 18 6 0 2.654883 -0.936520 1.066525 19 6 0 -5.260990 -0.960899 0.140595 20 6 0 -4.735415 -0.407264 -2.156533 21 6 0 -3.275473 2.425709 1.441491 22 6 0 2.395064 -1.185926 2.386774 23 6 0 -5.638968 -0.773578 -1.176872 24 6 0 3.951090 -0.572952 0.484802 25 6 0 -2.963716 3.596889 -0.256519 26 6 0 5.120251 -0.544599 1.252219 27 6 0 4.025873 -0.245200 -0.872728 28 6 0 6.330433 -0.196210 0.684977 29 6 0 5.231546 0.103887 -1.451166 30 6 0 6.392623 0.130759 -0.673669 31 6 0 7.641096 0.489305 -1.264486 32 1 0 -1.520544 -1.988211 1.024412 33 1 0 -0.330083 1.111120 1.134422 34 1 0 -1.696987 0.379120 1.994483 35 1 0 -0.096410 -2.052455 -1.673606 36 1 0 -1.753590 -2.609412 -1.390747 37 1 0 -0.395678 -3.450271 -0.632540 38 1 0 -1.018352 1.250906 -1.305876 39 1 0 -2.679186 0.058568 -2.541319 40 1 0 -5.972363 -1.243717 0.900802 41 1 0 -5.069632 -0.271696 -3.174090 42 1 0 -3.644240 1.973849 2.347059 43 1 0 3.069485 -1.163908 3.225226 44 1 0 -3.084452 4.355408 -1.011505 45 1 0 5.089808 -0.802336 2.301346 46 1 0 3.122229 -0.267795 -1.463183 47 1 0 7.229041 -0.178074 1.284255 48 1 0 5.281202 0.356655 -2.500384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430253 0.000000 3 F 8.720038 4.673648 0.000000 4 O 4.523438 4.239945 6.279074 0.000000 5 N 4.942780 3.365684 6.042351 2.975224 0.000000 6 N 2.557727 5.333841 8.665046 3.074941 4.850033 7 N 5.855454 4.485519 6.288292 2.842411 1.350076 8 N 7.009324 4.504801 5.882495 4.799310 2.183792 9 N 9.330048 12.813904 15.679105 9.464217 11.197601 10 C 3.788993 2.866686 5.650182 1.405675 2.456114 11 C 2.830616 3.122467 6.343441 2.384344 3.809186 12 C 3.545615 2.882195 6.362570 2.397776 1.444774 13 C 4.969479 2.361838 4.123801 2.411107 2.823412 14 C 3.953893 4.150670 6.362432 2.802374 4.992895 15 C 1.743993 4.155950 7.803423 2.978847 4.287868 16 C 5.207838 1.352592 3.580129 3.719358 3.281418 17 C 6.196301 3.606545 3.604776 2.741574 3.628400 18 C 2.534033 6.246731 9.919050 4.310985 5.655809 19 C 6.517455 2.334446 2.339708 4.849886 4.315257 20 C 7.349435 4.101414 2.349807 4.126780 4.587605 21 C 5.786399 3.392411 5.781416 4.212249 1.339309 22 C 1.710950 5.991573 10.102473 5.032041 5.786941 23 C 7.459578 3.584201 1.339588 4.976854 4.849604 24 C 3.972344 7.619414 11.063319 5.107043 6.651907 25 C 6.974121 4.992136 6.161877 4.057715 2.083613 26 C 4.695258 8.698743 12.363662 6.454991 7.739537 27 C 4.961885 8.048026 10.992302 4.852564 6.805954 28 C 6.066074 9.969969 13.456658 7.379926 8.786971 29 C 6.276554 9.405681 12.203004 6.022036 7.973893 30 C 6.749782 10.292125 13.387889 7.197663 8.895701 31 C 8.172934 11.679938 14.639795 8.425358 10.148711 32 H 2.789933 2.396212 6.055703 3.295273 4.034597 33 H 3.241987 3.870878 7.397703 2.523177 2.072585 34 H 3.183062 2.295505 6.430659 3.338914 2.055196 35 H 4.383801 4.981941 6.918641 2.504771 5.178041 36 H 4.821782 3.974700 5.431127 3.084295 5.112390 37 H 3.909473 4.677890 7.044323 3.827535 5.900462 38 H 5.133250 4.527343 6.308487 0.971594 2.521831 39 H 6.389689 4.478577 4.486996 2.327946 3.896550 40 H 6.934939 2.574046 2.602670 5.817252 4.982021 41 H 8.297132 5.180765 2.588447 4.749432 5.413310 42 H 5.647094 2.981008 5.845717 4.862677 2.124070 43 H 2.443398 6.794592 11.059116 6.061436 6.582257 44 H 7.928002 5.985956 6.572200 4.656731 3.121146 45 H 4.425353 8.665438 12.604213 6.935160 7.928456 46 H 4.888336 7.435179 10.071102 3.955152 6.193229 47 H 6.764521 10.821450 14.447250 8.406742 9.666787 48 H 7.096625 9.885427 12.317164 6.198167 8.323196 6 7 8 9 10 6 N 0.000000 7 N 5.196910 0.000000 8 N 7.020260 2.251859 0.000000 9 N 7.587848 10.899843 12.985745 0.000000 10 C 3.202626 2.956080 4.401434 10.332832 0.000000 11 C 2.478809 4.453135 5.824365 10.006186 1.553662 12 C 3.569121 2.419769 3.593870 10.412344 1.543442 13 C 4.633891 3.283424 4.146961 11.750801 1.526396 14 C 2.979952 5.376281 6.881303 10.008082 2.538848 15 C 1.294650 4.923410 6.453348 8.843726 2.525640 16 C 5.502644 4.074034 4.242204 12.867501 2.558221 17 C 5.432875 3.604967 4.521691 12.105168 2.540123 18 C 1.375531 6.057578 7.807916 6.845228 4.386997 19 C 6.824599 4.961448 4.703395 14.151203 3.846313 20 C 6.767751 4.572170 4.958201 13.449901 3.829258 21 C 6.074655 2.197278 1.320427 12.458233 3.520209 22 C 2.308909 6.449941 7.897876 7.754131 4.738839 23 C 7.344034 5.144974 5.023163 14.389982 4.310596 24 C 2.447436 6.825199 8.736531 5.378927 5.500136 25 C 6.502284 1.320400 1.351912 12.048049 4.057652 26 C 3.733362 7.962918 9.781461 4.820109 6.772083 27 C 2.818188 6.717740 8.812474 4.821394 5.580018 28 C 4.863643 8.856549 10.763759 3.501653 7.873696 29 C 4.199518 7.751513 9.888176 3.502530 6.870994 30 C 5.054205 8.765647 10.816764 2.586377 7.920940 31 C 6.446898 9.916453 11.992901 1.159385 9.239929 32 H 3.318486 4.918608 5.905946 10.903429 2.133195 33 H 3.005887 2.713996 4.196866 9.441364 2.149738 34 H 3.967148 3.295058 3.911309 11.014352 2.193989 35 H 2.723906 5.314279 7.082690 9.199317 2.808056 36 H 4.011805 5.450761 6.766571 10.952931 2.749578 37 H 3.221123 6.383592 7.831408 10.052846 3.485283 38 H 3.783611 2.023953 4.125045 9.695322 1.926942 39 H 5.189716 3.555150 4.896683 11.385681 2.706322 40 H 7.566470 5.763479 5.183462 15.002367 4.704786 41 H 7.498228 5.181106 5.599269 13.839554 4.699082 42 H 6.377534 3.221551 2.147886 13.017309 3.914270 43 H 3.348119 7.279076 8.621767 7.725365 5.746801 44 H 7.233350 2.096517 2.143750 12.294204 4.891554 45 H 4.093866 8.312044 9.965464 5.620250 7.048605 46 H 2.435367 6.021968 8.175516 5.638785 4.817352 47 H 5.827341 9.777610 11.616675 3.482229 8.843052 48 H 4.826257 7.940761 10.142570 3.483927 7.210660 11 12 13 14 15 11 C 0.000000 12 C 2.538350 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526027 3.889890 3.056794 0.000000 15 C 1.499975 2.873257 3.846982 2.481472 0.000000 16 C 3.167479 3.064728 1.389845 3.845984 4.482390 17 C 3.535984 3.650477 1.392163 3.571558 4.870063 18 C 3.659461 4.392127 5.858627 4.258246 2.213721 19 C 4.437387 4.369082 2.443070 4.857108 5.814404 20 C 4.710039 4.805334 2.431539 4.633008 6.124471 21 C 4.792799 2.523592 3.431240 5.994647 5.373560 22 C 3.902226 4.469655 6.135488 4.769069 2.429543 23 C 5.049240 5.067667 2.784220 5.160244 6.495631 24 C 4.918051 5.531557 6.989432 5.287752 3.573275 25 C 5.581918 3.463281 3.999576 6.491096 6.155237 26 C 6.147022 6.637407 8.274605 6.576714 4.716045 27 C 5.189021 5.829694 7.006445 5.292668 4.106067 28 C 7.332584 7.778773 9.374331 7.634703 5.959444 29 C 6.546997 7.099675 8.271520 6.555856 5.487785 30 C 7.508754 7.985300 9.377591 7.629859 6.286346 31 C 8.880342 9.313710 10.674658 8.927673 7.694922 32 H 1.090598 2.804992 2.629307 2.153864 2.109321 33 H 2.846183 1.088576 3.443639 4.165109 2.622160 34 H 2.715324 1.085590 2.893383 4.194100 3.009578 35 H 2.152047 4.156555 3.521480 1.086941 2.716865 36 H 2.163905 4.222395 2.681841 1.088718 3.431826 37 H 2.157940 4.687455 3.995971 1.088480 2.727678 38 H 3.217062 2.425608 2.680746 3.752827 3.734833 39 H 3.713662 3.897875 2.124422 3.553980 4.883449 40 H 5.155260 5.039741 3.415726 5.649800 6.464270 41 H 5.584785 5.718840 3.413953 5.321954 6.973253 42 H 4.943212 2.859524 3.755220 6.230407 5.512351 43 H 4.933971 5.326166 7.128816 5.814210 3.485579 44 H 6.436500 4.442904 4.781828 7.211747 7.010090 45 H 6.334676 6.778280 8.536343 6.903514 4.844103 46 H 4.532828 5.264448 6.169684 4.508737 3.696784 47 H 8.270934 8.662826 10.352198 8.616754 6.853838 48 H 7.006265 7.558140 8.525077 6.864968 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615376 6.742379 0.000000 19 C 1.380261 2.780153 7.969880 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407098 4.184557 6.827467 4.135664 4.806551 22 C 6.628387 7.217775 1.368491 7.981924 8.490682 23 C 2.357925 2.380082 8.593448 1.383357 1.382146 24 C 7.882782 7.712203 1.466539 9.226668 9.080720 25 C 4.524167 4.141742 7.339680 5.119433 4.773071 26 C 9.087950 9.062165 2.503223 10.448884 10.429411 27 C 8.080643 7.490846 2.473507 9.369358 8.856330 28 C 10.278260 10.049335 3.768727 11.629367 11.426798 29 C 9.395748 8.652418 3.749721 10.665870 10.004956 30 C 10.421203 9.870823 4.258880 11.732921 11.239288 31 C 11.763440 11.084583 5.685851 13.059141 12.440965 32 H 2.761756 3.825397 4.306044 3.978372 4.790950 33 H 4.117380 4.453921 3.620423 5.440110 5.704632 34 H 2.948041 4.201838 4.640128 4.234934 5.203977 35 H 4.565074 3.785430 4.040203 5.581729 4.945730 36 H 3.392000 2.932284 5.317085 4.167069 3.785124 37 H 4.566446 4.565665 4.302521 5.519599 5.515049 38 H 3.951719 2.849645 4.889353 4.998433 4.158089 39 H 3.342594 1.079652 6.516059 3.859753 2.143161 40 H 2.146629 3.858968 8.634304 1.078866 3.402497 41 H 3.828434 2.159525 8.837021 3.390982 1.079585 42 H 3.347045 4.695015 7.056130 4.011871 5.209866 43 H 7.540484 8.249438 2.209884 8.885548 9.510641 44 H 5.392285 4.655798 8.078532 5.858991 5.169121 45 H 9.207779 9.451628 2.733431 10.575112 10.796470 46 H 7.322576 6.538696 2.658012 8.563344 7.889408 47 H 11.205110 11.073944 4.641720 12.566688 12.451496 48 H 9.735507 8.736775 4.614400 10.947535 10.051588 21 22 23 24 25 21 C 0.000000 22 C 6.789142 0.000000 23 C 4.762076 8.798595 0.000000 24 C 7.882286 2.532677 9.735021 0.000000 25 C 2.086167 7.653681 5.206247 8.108741 0.000000 26 C 8.907678 3.020788 11.032393 1.398810 9.207537 27 C 8.111659 3.764154 9.684050 1.398536 7.999732 28 C 9.986000 4.400316 12.127093 2.417287 10.082421 29 C 9.280500 4.943585 10.909319 2.417778 8.988357 30 C 10.159368 5.203888 12.076018 2.792552 9.986448 31 C 11.412425 6.607492 13.340264 4.219543 11.096627 32 H 4.768272 4.222756 4.825184 5.677404 5.909050 33 H 3.240024 3.777728 6.089206 4.646133 3.879406 34 H 2.643094 4.398651 5.188971 5.923373 4.126216 35 H 6.313812 4.842004 5.709835 4.819742 6.491893 36 H 5.974123 5.788550 4.302579 6.340996 6.424099 37 H 6.864544 4.693800 5.912112 5.331211 7.509905 38 H 3.744700 5.587953 5.046312 5.588233 3.223233 39 H 4.671369 7.182122 3.363702 7.315517 4.221490 40 H 4.585874 8.498546 2.156134 9.954793 5.815738 41 H 5.639024 9.353113 2.136565 9.739183 5.283281 42 H 1.077135 6.816080 4.893403 8.224551 3.142609 43 H 7.505035 1.076257 9.765653 2.938771 8.437254 44 H 3.126886 8.501751 5.732312 8.719319 1.077002 45 H 9.007638 2.723249 11.278540 2.156183 9.526547 46 H 7.524804 4.024165 8.780453 2.138874 7.309620 47 H 10.823549 5.059511 13.114779 3.397060 10.978006 48 H 9.645519 5.881638 11.057993 3.397750 9.138529 26 27 28 29 30 26 C 0.000000 27 C 2.408880 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709100 3.709826 2.447075 2.447310 1.426992 32 H 6.799711 6.115551 8.060044 7.489731 8.366105 33 H 5.697493 4.984236 6.802469 6.215424 7.030297 34 H 6.919461 6.431313 8.153850 7.742920 8.521883 35 H 6.168276 4.571739 7.093156 5.752079 6.919093 36 H 7.648425 6.265783 8.688130 7.493849 8.624588 37 H 6.513119 5.466286 7.587182 6.705806 7.675057 38 H 6.888406 5.279219 7.749985 6.355941 7.521766 39 H 8.694018 6.916233 9.573250 7.985622 9.262345 40 H 11.120177 10.203291 12.349195 11.527158 12.540375 41 H 11.113074 9.382174 12.035762 10.451019 11.738712 42 H 9.184637 8.609404 10.342426 9.833761 10.642387 43 H 2.912377 4.307195 4.245360 5.305700 5.284012 44 H 9.820981 8.470040 10.594118 9.350110 10.381558 45 H 1.080751 3.393686 2.125838 3.862988 3.379158 46 H 3.382621 1.079685 3.861643 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762826 0.000000 33 H 8.347521 3.321920 0.000000 34 H 9.891047 2.564454 1.773120 0.000000 35 H 8.154565 3.051489 4.236488 4.682870 0.000000 36 H 9.893337 2.504635 4.716483 4.516006 1.771004 37 H 8.972700 2.479604 4.892111 4.822747 1.768408 38 H 8.692974 4.021731 2.539352 3.480363 3.449260 39 H 10.407884 4.271557 4.487452 4.651986 3.446749 40 H 13.893095 4.515335 6.118427 4.701976 6.465945 41 H 12.875882 5.759330 6.552769 6.205840 5.491402 42 H 11.941773 4.685873 3.632964 2.541509 6.705518 43 H 6.617420 5.156686 4.593939 5.158964 5.900081 44 H 11.403865 6.843411 4.766231 5.174157 7.101231 45 H 4.570839 6.836198 5.865001 6.895693 6.652811 46 H 4.586158 5.541056 4.535131 5.966472 3.686316 47 H 2.666695 8.938643 7.669735 8.971558 8.119389 48 H 2.667235 8.011637 6.728117 8.300569 5.950301 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930627 4.789798 0.000000 39 H 3.049371 4.601065 2.388798 0.000000 40 H 4.991429 6.190269 5.969488 4.938538 0.000000 41 H 4.431858 6.197473 4.713959 2.494736 4.285381 42 H 6.209029 6.989438 4.556520 5.338152 4.226647 43 H 6.830720 5.667201 6.562973 8.233754 9.336184 44 H 7.100967 8.264487 3.740770 4.579018 6.583855 45 H 7.983055 6.760902 7.384949 9.195098 11.159210 46 H 5.409438 4.815993 4.413117 5.909763 9.447351 47 H 9.682701 8.515733 8.761863 10.623746 13.249894 48 H 7.714735 7.085795 6.473864 7.966072 11.864736 41 42 43 44 45 41 H 0.000000 42 H 6.128402 0.000000 43 H 10.391945 7.462627 0.000000 44 H 5.479763 4.155134 9.288901 0.000000 45 H 11.553190 9.164763 2.250776 10.217428 0.000000 46 H 8.368620 8.082575 4.773571 7.752477 4.281213 47 H 13.082162 11.135015 4.694800 11.497439 2.449591 48 H 10.391750 10.284772 6.323481 9.391004 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475255 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897539 0.0621761 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1198924340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0800698476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000004 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000437 -0.000003281 -0.000002154 2 9 0.000000238 -0.000003572 -0.000001024 3 9 0.000000292 -0.000000235 -0.000000751 4 8 -0.000000242 0.000001516 0.000000634 5 7 -0.000000468 -0.000002107 0.000003258 6 7 0.000000179 0.000000228 -0.000001238 7 7 -0.000001016 -0.000000502 0.000003678 8 7 -0.000000579 -0.000002396 0.000005144 9 7 -0.000000418 0.000005401 0.000000750 10 6 0.000000138 -0.000000300 -0.000000089 11 6 0.000000597 -0.000000705 -0.000001778 12 6 -0.000000130 -0.000001802 0.000001462 13 6 0.000000040 -0.000000250 -0.000000246 14 6 0.000000752 0.000000940 -0.000003292 15 6 0.000000634 -0.000001117 -0.000001856 16 6 0.000000126 -0.000002010 -0.000000452 17 6 -0.000000099 0.000001336 -0.000000074 18 6 0.000000172 -0.000000536 -0.000001506 19 6 0.000000476 -0.000001930 -0.000000785 20 6 -0.000000029 0.000001356 -0.000000159 21 6 -0.000001107 -0.000003042 0.000003565 22 6 0.000000639 -0.000002642 -0.000001586 23 6 0.000000020 -0.000000256 -0.000000803 24 6 0.000000269 0.000000664 -0.000000819 25 6 -0.000001771 -0.000000339 0.000005487 26 6 0.000000322 -0.000000024 -0.000000914 27 6 0.000000075 0.000002635 -0.000000640 28 6 0.000000033 0.000001150 -0.000000457 29 6 -0.000000189 0.000003785 0.000000056 30 6 -0.000000152 0.000003142 -0.000000066 31 6 -0.000000346 0.000004196 0.000000412 32 1 0.000000705 -0.000001940 -0.000002550 33 1 -0.000000322 -0.000001645 0.000001749 34 1 -0.000000047 -0.000003397 0.000000669 35 1 0.000000574 0.000002299 -0.000002730 36 1 0.000000797 0.000001339 -0.000003364 37 1 0.000001079 0.000000772 -0.000004640 38 1 -0.000000590 0.000001390 0.000001946 39 1 -0.000000155 0.000002632 0.000000372 40 1 0.000000414 -0.000003259 -0.000001242 41 1 -0.000000128 0.000002684 0.000000038 42 1 -0.000000539 -0.000004531 0.000003012 43 1 0.000000639 -0.000003450 -0.000001576 44 1 -0.000001494 0.000000305 0.000006354 45 1 0.000000364 -0.000001517 -0.000001236 46 1 0.000000011 0.000003108 -0.000000384 47 1 0.000000103 0.000000631 -0.000000515 48 1 -0.000000304 0.000005278 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006354 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000088 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= 2.68D-11 DEPred=-3.83D-11 R=-7.01D-01 Trust test=-7.01D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.42730259D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43911 0.56089 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 -0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 0.00000 2.49520 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D99 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D100 3.14055 0.00000 -0.00000 0.00000 -0.00000 3.14055 D101 -3.13888 0.00000 0.00000 -0.00000 0.00000 -3.13887 D102 0.00938 0.00000 0.00000 -0.00000 0.00000 0.00939 D103 0.00286 -0.00000 0.00000 -0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 -0.00000 0.00000 -3.13206 D105 3.13977 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 -0.00000 0.00000 -3.14011 D111 3.13307 0.00000 -0.00000 0.00000 -0.00000 3.13307 D112 -0.00509 0.00000 -0.00000 0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 -0.00000 0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 -0.00000 0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.394446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573144 2.602389 2 9 0 -3.555969 -0.942286 1.735036 3 9 0 -6.925336 -0.954863 -1.503820 4 8 0 -0.782273 0.312701 -1.216024 5 7 0 -2.180295 1.986192 0.808061 6 7 0 1.562389 -1.045273 0.237837 7 7 0 -1.971453 2.726877 -0.301207 8 7 0 -3.793198 3.458420 0.801953 9 7 0 8.655595 0.780367 -1.744308 10 6 0 -1.502351 -0.185894 -0.116563 11 6 0 -0.864619 -1.548202 0.272386 12 6 0 -1.373811 0.812791 1.053188 13 6 0 -2.968285 -0.396080 -0.486352 14 6 0 -0.773464 -2.475636 -0.936049 15 6 0 0.490714 -1.367156 0.889006 16 6 0 -3.929219 -0.766710 0.446873 17 6 0 -3.407847 -0.222462 -1.795839 18 6 0 2.654878 -0.936533 1.066527 19 6 0 -5.260993 -0.960875 0.140612 20 6 0 -4.735422 -0.407281 -2.156526 21 6 0 -3.275436 2.425728 1.441483 22 6 0 2.395062 -1.185956 2.386773 23 6 0 -5.638974 -0.773572 -1.176857 24 6 0 3.951084 -0.572953 0.484807 25 6 0 -2.963697 3.596886 -0.256546 26 6 0 5.120250 -0.544637 1.252216 27 6 0 4.025857 -0.245151 -0.872712 28 6 0 6.330429 -0.196233 0.684978 29 6 0 5.231528 0.103951 -1.451145 30 6 0 6.392611 0.130787 -0.673656 31 6 0 7.641081 0.489348 -1.264469 32 1 0 -1.520551 -1.988214 1.024414 33 1 0 -0.330065 1.111113 1.134394 34 1 0 -1.696966 0.379127 1.994470 35 1 0 -0.096413 -2.052483 -1.673602 36 1 0 -1.753597 -2.609428 -1.390744 37 1 0 -0.395692 -3.450291 -0.632528 38 1 0 -1.018355 1.250880 -1.305904 39 1 0 -2.679191 0.058530 -2.541327 40 1 0 -5.972366 -1.243676 0.900826 41 1 0 -5.069642 -0.271726 -3.174085 42 1 0 -3.644193 1.973882 2.347062 43 1 0 3.069484 -1.163945 3.225224 44 1 0 -3.084437 4.355397 -1.011539 45 1 0 5.089813 -0.802415 2.301333 46 1 0 3.122208 -0.267719 -1.463160 47 1 0 7.229043 -0.178125 1.284249 48 1 0 5.281177 0.356758 -2.500355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523454 4.239945 6.279073 0.000000 5 N 4.942797 3.365671 6.042351 2.975224 0.000000 6 N 2.557727 5.333836 8.665046 3.074938 4.850013 7 N 5.855477 4.485502 6.288278 2.842408 1.350076 8 N 7.009336 4.504790 5.882512 4.799317 2.183792 9 N 9.330047 12.813885 15.679102 9.464203 11.197549 10 C 3.789003 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122474 6.343442 2.384345 3.809185 12 C 3.545632 2.882191 6.362571 2.397776 1.444774 13 C 4.969483 2.361838 4.123801 2.411107 2.823411 14 C 3.953884 4.150686 6.362439 2.802372 4.992895 15 C 1.743993 4.155951 7.803422 2.978853 4.287865 16 C 5.207839 1.352592 3.580129 3.719357 3.281411 17 C 6.196304 3.606545 3.604776 2.741573 3.628406 18 C 2.534033 6.246724 9.919049 4.310990 5.655796 19 C 6.517454 2.334446 2.339708 4.849885 4.315251 20 C 7.349435 4.101414 2.349807 4.126779 4.587610 21 C 5.786409 3.392402 5.781433 4.212254 1.339309 22 C 1.710950 5.991569 10.102471 5.032055 5.786946 23 C 7.459577 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619404 11.063317 5.107042 6.651881 25 C 6.974141 4.992121 6.161874 4.057718 2.083613 26 C 4.695259 8.698737 12.363663 6.455000 7.739531 27 C 4.961884 8.048008 10.992298 4.852544 6.805896 28 C 6.066074 9.969960 13.456659 7.379930 8.786954 29 C 6.276553 9.405662 12.203000 6.022015 7.973830 30 C 6.749782 10.292110 13.387887 7.197654 8.895658 31 C 8.172933 11.679921 14.639793 8.425346 10.148663 32 H 2.789930 2.396222 6.055698 3.295273 4.034597 33 H 3.242013 3.870876 7.397705 2.523176 2.072585 34 H 3.183071 2.295502 6.430662 3.338914 2.055196 35 H 4.383794 4.981955 6.918654 2.504770 5.178041 36 H 4.821776 3.974721 5.431138 3.084288 5.112390 37 H 3.909458 4.677906 7.044328 3.827534 5.900462 38 H 5.133273 4.527337 6.308478 0.971594 2.521832 39 H 6.389693 4.478577 4.486996 2.327945 3.896560 40 H 6.934937 2.574046 2.602669 5.817252 4.982012 41 H 8.297132 5.180765 2.588447 4.749431 5.413318 42 H 5.647097 2.981006 5.845746 4.862683 2.124070 43 H 2.443399 6.794588 11.059114 6.061452 6.582266 44 H 7.928024 5.985939 6.572192 4.656734 3.121146 45 H 4.425353 8.665438 12.604215 6.935177 7.928472 46 H 4.888335 7.435157 10.071095 3.955116 6.193150 47 H 6.764521 10.821443 14.447252 8.406751 9.666782 48 H 7.096624 9.885404 12.317158 6.198135 8.323115 6 7 8 9 10 6 N 0.000000 7 N 5.196896 0.000000 8 N 7.020241 2.251859 0.000000 9 N 7.587847 10.899798 12.985678 0.000000 10 C 3.202618 2.956076 4.401440 10.332815 0.000000 11 C 2.478809 4.453132 5.824369 10.006185 1.553662 12 C 3.569100 2.419769 3.593870 10.412301 1.543442 13 C 4.633887 3.283414 4.146972 11.750789 1.526396 14 C 2.979959 5.376276 6.881313 10.008096 2.538849 15 C 1.294650 4.923411 6.453345 8.843725 2.525640 16 C 5.502640 4.074017 4.242206 12.867488 2.558221 17 C 5.432873 3.604962 4.521715 12.105162 2.540123 18 C 1.375531 6.057575 7.807899 6.845227 4.386994 19 C 6.824597 4.961430 4.703399 14.151193 3.846314 20 C 6.767750 4.572163 4.958228 13.449898 3.829258 21 C 6.074633 2.197277 1.320427 12.458169 3.520214 22 C 2.308909 6.449957 7.897875 7.754130 4.738844 23 C 7.344033 5.144960 5.023180 14.389977 4.310597 24 C 2.447436 6.825184 8.736500 5.378927 5.500128 25 C 6.502270 1.320401 1.351911 12.047993 4.057653 26 C 3.733360 7.962926 9.781449 4.820109 6.772082 27 C 2.818189 6.717686 8.812409 4.821393 5.579996 28 C 4.863642 8.856545 10.763735 3.501653 7.873692 29 C 4.199519 7.751454 9.888103 3.502530 6.870971 30 C 5.054204 8.765613 10.816712 2.586377 7.920925 31 C 6.446898 9.916412 11.992840 1.159385 9.239913 32 H 3.318487 4.918604 5.905949 10.903430 2.133194 33 H 3.005861 2.714001 4.196863 9.441313 2.149738 34 H 3.967124 3.295058 3.911308 11.014308 2.193988 35 H 2.723911 5.314275 7.082700 9.199330 2.808057 36 H 4.011810 5.450752 6.766585 10.952944 2.749578 37 H 3.221137 6.383588 7.831415 10.052875 3.485283 38 H 3.783609 2.023951 4.125051 9.695302 1.926942 39 H 5.189714 3.555152 4.896712 11.385677 2.706321 40 H 7.566469 5.763460 5.183459 15.002356 4.704786 41 H 7.498228 5.181102 5.599302 13.839555 4.699082 42 H 6.377510 3.221550 2.147886 13.017241 3.914278 43 H 3.348119 7.279097 8.621769 7.725363 5.746808 44 H 7.233338 2.096517 2.143750 12.294151 4.891555 45 H 4.093864 8.312076 9.965477 5.620250 7.048613 46 H 2.435368 6.021887 8.175432 5.638785 4.817319 47 H 5.827340 9.777619 11.616663 3.482229 8.843052 48 H 4.826258 7.940678 10.142476 3.483926 7.210630 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056799 0.000000 15 C 1.499975 2.873252 3.846982 2.481472 0.000000 16 C 3.167483 3.064727 1.389845 3.845996 4.482390 17 C 3.535980 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392113 5.858625 4.258249 2.213720 19 C 4.437390 4.369081 2.443070 4.857120 5.814404 20 C 4.710036 4.805338 2.431539 4.633009 6.124470 21 C 4.792802 2.523592 3.431252 5.994656 5.373555 22 C 3.902226 4.469658 6.135490 4.769065 2.429543 23 C 5.049240 5.067669 2.784220 5.160252 6.495630 24 C 4.918050 5.531532 6.989427 5.287759 3.573275 25 C 5.581919 3.463282 3.999576 6.491099 6.155238 26 C 6.147021 6.637399 8.274605 6.576712 4.716044 27 C 5.189021 5.829644 7.006431 5.292690 4.106067 28 C 7.332583 7.778755 9.374329 7.634705 5.959443 29 C 6.546997 7.099623 8.271504 6.555878 5.487785 30 C 7.508753 7.985263 9.377582 7.629871 6.286345 31 C 8.880342 9.313670 10.674648 8.927686 7.694922 32 H 1.090598 2.804994 2.629304 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165106 2.622157 34 H 2.715321 1.085590 2.893384 4.194099 3.009568 35 H 2.152047 4.156552 3.521488 1.086941 2.716864 36 H 2.163905 4.222396 2.681847 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425610 2.680741 3.752824 3.734840 39 H 3.713656 3.897879 2.124422 3.553971 4.883448 40 H 5.155265 5.039739 3.415726 5.649815 6.464270 41 H 5.584781 5.718844 3.413953 5.321951 6.973251 42 H 4.943217 2.859524 3.755237 6.230419 5.512343 43 H 4.933971 5.326171 7.128819 5.814205 3.485579 44 H 6.436501 4.442904 4.781825 7.211748 7.010092 45 H 6.334673 6.778289 8.536348 6.903502 4.844101 46 H 4.532830 5.264381 6.169663 4.508771 3.696784 47 H 8.270933 8.662817 10.352199 8.616751 6.853837 48 H 7.006266 7.558075 8.525057 6.864998 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615372 6.742380 0.000000 19 C 1.380260 2.780153 7.969877 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407102 4.184578 6.827447 4.135672 4.806575 22 C 6.628386 7.217778 1.368491 7.981922 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882775 7.712202 1.466539 9.226663 9.080720 25 C 4.524158 4.141752 7.339673 5.119423 4.773079 26 C 9.087947 9.062168 2.503222 10.448882 10.429414 27 C 8.080629 7.490837 2.473507 9.369348 8.856325 28 C 10.278255 10.049337 3.768726 11.629363 11.426800 29 C 9.395733 8.652408 3.749720 10.665859 10.004950 30 C 10.421193 9.870819 4.258879 11.732913 11.239286 31 C 11.763427 11.084577 5.685851 13.059132 12.440963 32 H 2.761758 3.825389 4.306044 3.978372 4.790943 33 H 4.117380 4.453924 3.620407 5.440110 5.704634 34 H 2.948042 4.201841 4.640107 4.234936 5.203981 35 H 4.565087 3.785435 4.040205 5.581744 4.945737 36 H 3.392017 2.932278 5.317087 4.167086 3.785124 37 H 4.566457 4.565660 4.302528 5.519610 5.515047 38 H 3.951712 2.849640 4.889361 4.998425 4.158082 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634300 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347059 4.695042 7.056103 4.011891 5.209897 43 H 7.540482 8.249442 2.209884 8.885545 9.510644 44 H 5.392273 4.655804 8.078529 5.858976 5.169124 45 H 9.207782 9.451635 2.733431 10.575113 10.796477 46 H 7.322557 6.538681 2.658012 8.563330 7.889398 47 H 11.205108 11.073949 4.641720 12.566686 12.451501 48 H 9.735488 8.736761 4.614400 10.947521 10.051579 21 22 23 24 25 21 C 0.000000 22 C 6.789137 0.000000 23 C 4.762094 8.798594 0.000000 24 C 7.882253 2.532677 9.735019 0.000000 25 C 2.086167 7.653692 5.206245 8.108720 0.000000 26 C 8.907662 3.020789 11.032394 1.398810 9.207539 27 C 8.111595 3.764153 9.684044 1.398536 7.999673 28 C 9.985972 4.400316 12.127093 2.417286 10.082410 29 C 9.280430 4.943584 10.909313 2.417778 8.988291 30 C 10.159316 5.203887 12.076014 2.792551 9.986406 31 C 11.412366 6.607491 13.340260 4.219542 11.096577 32 H 4.768276 4.222755 4.825180 5.677405 5.909050 33 H 3.240020 3.777736 6.089207 4.646103 3.879407 34 H 2.643093 4.398645 5.188975 5.923344 4.126216 35 H 6.313819 4.842000 5.709847 4.819748 6.491897 36 H 5.974136 5.788547 4.302589 6.341002 6.424101 37 H 6.864550 4.693794 5.912117 5.331226 7.509908 38 H 3.744705 5.587973 5.046304 5.588232 3.223236 39 H 4.671393 7.182127 3.363702 7.315517 4.221508 40 H 4.585876 8.498542 2.156134 9.954787 5.815723 41 H 5.639051 9.353115 2.136565 9.739185 5.283294 42 H 1.077135 6.816066 4.893431 8.224512 3.142609 43 H 7.505032 1.076257 9.765652 2.938771 8.437269 44 H 3.126886 8.501766 5.732305 8.719303 1.077002 45 H 9.007644 2.723250 11.278543 2.156183 9.526574 46 H 7.524723 4.024163 8.780443 2.138874 7.309537 47 H 10.823533 5.059512 13.114780 3.397059 10.978010 48 H 9.645432 5.881637 11.057984 3.397750 9.138438 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799710 6.115554 8.060044 7.489734 8.366106 33 H 5.697484 4.984173 6.802449 6.215360 7.030252 34 H 6.919445 6.431264 8.153827 7.742869 8.521844 35 H 6.168273 4.571760 7.093157 5.752100 6.919104 36 H 7.648423 6.265800 8.688131 7.493867 8.624598 37 H 6.513118 5.466325 7.587188 6.705846 7.675081 38 H 6.888420 5.279189 7.749992 6.355909 7.521752 39 H 8.694024 6.916225 9.573254 7.985614 9.262343 40 H 11.120174 10.203281 12.349190 11.527146 12.540366 41 H 11.113079 9.382171 12.035767 10.451017 11.738714 42 H 9.184612 8.609339 10.342389 9.833689 10.642329 43 H 2.912378 4.307193 4.245360 5.305698 5.284011 44 H 9.820989 8.469983 10.594113 9.350044 10.381519 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347473 3.321924 0.000000 34 H 9.891004 2.564456 1.773120 0.000000 35 H 8.154577 3.051489 4.236481 4.682867 0.000000 36 H 9.893348 2.504636 4.716481 4.516009 1.771004 37 H 8.972727 2.479603 4.892108 4.822745 1.768408 38 H 8.692956 4.021730 2.539356 3.480364 3.449259 39 H 10.407881 4.271547 4.487455 4.651989 3.446746 40 H 13.893085 4.515337 6.118427 4.701977 6.465962 41 H 12.875883 5.759320 6.552773 6.205845 5.491407 42 H 11.941709 4.685879 3.632958 2.541507 6.705527 43 H 6.617419 5.156685 4.593951 5.158961 5.900076 44 H 11.403818 6.843410 4.766233 5.174157 7.101235 45 H 4.570839 6.836195 5.865016 6.895693 6.652799 46 H 4.586158 5.541060 4.535047 5.966411 3.686352 47 H 2.666695 8.938642 7.669726 8.971543 8.119385 48 H 2.667235 8.011641 6.728037 8.300508 5.950331 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930618 4.789797 0.000000 39 H 3.049355 4.601054 2.388796 0.000000 40 H 4.991451 6.190284 5.969480 4.938538 0.000000 41 H 4.431852 6.197467 4.713954 2.494736 4.285381 42 H 6.209048 6.989447 4.556525 5.338179 4.226661 43 H 6.830717 5.667193 6.562997 8.233761 9.336179 44 H 7.100967 8.264488 3.740772 4.579033 6.583835 45 H 7.983044 6.760884 7.384978 9.195108 11.159209 46 H 5.409466 4.816050 4.413064 5.909747 9.447338 47 H 9.682698 8.515731 8.761879 10.623753 13.249891 48 H 7.714761 7.085848 6.473814 7.966058 11.864723 41 42 43 44 45 41 H 0.000000 42 H 6.128436 0.000000 43 H 10.391948 7.462613 0.000000 44 H 5.479773 4.155134 9.288921 0.000000 45 H 11.553198 9.164758 2.250780 10.217462 0.000000 46 H 8.368613 8.082497 4.773568 7.752394 4.281213 47 H 13.082169 11.134989 4.694801 11.497450 2.449592 48 H 10.391745 10.284687 6.323478 9.390910 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897533 0.0621763 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1204121567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0805895787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 807 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3324 2786. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000691 -0.000003364 -0.000002073 2 9 0.000000392 -0.000003606 -0.000000946 3 9 0.000000220 -0.000000248 -0.000000790 4 8 -0.000000190 0.000001382 0.000000616 5 7 -0.000000721 -0.000001889 0.000003091 6 7 0.000000333 0.000000195 -0.000001464 7 7 -0.000000905 -0.000000219 0.000004004 8 7 -0.000001137 -0.000002466 0.000005183 9 7 -0.000000376 0.000005330 0.000000724 10 6 0.000000026 -0.000000365 0.000000002 11 6 0.000000476 -0.000000663 -0.000002003 12 6 -0.000000246 -0.000001954 0.000001347 13 6 0.000000083 -0.000000330 -0.000000208 14 6 0.000000754 0.000001048 -0.000003256 15 6 0.000000460 -0.000001064 -0.000001764 16 6 0.000000187 -0.000001953 -0.000000756 17 6 -0.000000061 0.000001342 0.000000020 18 6 0.000000320 -0.000000610 -0.000001274 19 6 0.000000321 -0.000001966 -0.000000919 20 6 -0.000000044 0.000001386 -0.000000153 21 6 -0.000000781 -0.000003070 0.000003698 22 6 0.000000474 -0.000002506 -0.000001594 23 6 0.000000161 -0.000000282 -0.000000563 24 6 0.000000215 0.000000667 -0.000000894 25 6 -0.000001302 -0.000000615 0.000005282 26 6 0.000000234 -0.000000011 -0.000000891 27 6 0.000000007 0.000002565 -0.000000445 28 6 0.000000096 0.000001204 -0.000000548 29 6 -0.000000091 0.000003777 0.000000006 30 6 -0.000000079 0.000003101 -0.000000057 31 6 -0.000000398 0.000004298 0.000000448 32 1 0.000000695 -0.000001939 -0.000002526 33 1 -0.000000341 -0.000001680 0.000001704 34 1 -0.000000041 -0.000003331 0.000000737 35 1 0.000000559 0.000002280 -0.000002697 36 1 0.000000773 0.000001336 -0.000003378 37 1 0.000001095 0.000000737 -0.000004624 38 1 -0.000000539 0.000001498 0.000001930 39 1 -0.000000192 0.000002625 0.000000362 40 1 0.000000446 -0.000003264 -0.000001261 41 1 -0.000000122 0.000002695 0.000000035 42 1 -0.000000547 -0.000004478 0.000003048 43 1 0.000000531 -0.000003443 -0.000001664 44 1 -0.000001555 0.000000361 0.000006350 45 1 0.000000366 -0.000001480 -0.000001257 46 1 -0.000000032 0.000003078 -0.000000411 47 1 0.000000086 0.000000651 -0.000000516 48 1 -0.000000301 0.000005241 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006350 RMS 0.000001916 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 0.000000016 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=-4.39D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.38030707D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 -0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92432 0.00000 0.00000 0.00000 0.00000 1.92432 A58 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A59 2.25091 -0.00000 0.00000 0.00000 0.00000 2.25091 A60 2.06747 -0.00000 0.00000 0.00000 0.00000 2.06747 A61 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A62 2.13212 0.00000 0.00000 0.00000 0.00000 2.13212 A63 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A65 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A66 2.00433 -0.00000 0.00000 0.00000 0.00000 2.00433 A67 2.12302 0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A70 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10843 -0.00000 0.00000 0.00000 0.00000 2.10843 A73 2.07280 0.00000 0.00000 0.00000 0.00000 2.07280 A74 2.10196 0.00000 0.00000 -0.00000 -0.00000 2.10196 A75 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10048 A77 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 -0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D5 -2.88293 0.00000 0.00000 0.00000 0.00000 -2.88293 D6 -0.80604 -0.00000 0.00000 0.00000 0.00000 -0.80604 D7 1.31714 -0.00000 0.00000 0.00000 0.00000 1.31714 D8 3.02620 -0.00000 0.00000 -0.00000 -0.00000 3.02620 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01322 -0.00000 0.00000 -0.00000 -0.00000 -1.01322 D11 1.06158 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D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.544149D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573137 2.602390 2 9 0 -3.555970 -0.942292 1.735034 3 9 0 -6.925334 -0.954865 -1.503825 4 8 0 -0.782273 0.312706 -1.216020 5 7 0 -2.180300 1.986192 0.808066 6 7 0 1.562390 -1.045272 0.237836 7 7 0 -1.971456 2.726880 -0.301199 8 7 0 -3.793206 3.458415 0.801956 9 7 0 8.655599 0.780353 -1.744312 10 6 0 -1.502351 -0.185892 -0.116561 11 6 0 -0.864618 -1.548199 0.272386 12 6 0 -1.373814 0.812792 1.053192 13 6 0 -2.968285 -0.396079 -0.486352 14 6 0 -0.773463 -2.475632 -0.936051 15 6 0 0.490715 -1.367153 0.889006 16 6 0 -3.929219 -0.766713 0.446871 17 6 0 -3.407847 -0.222457 -1.795839 18 6 0 2.654879 -0.936530 1.066526 19 6 0 -5.260993 -0.960880 0.140609 20 6 0 -4.735421 -0.407277 -2.156527 21 6 0 -3.275444 2.425724 1.441485 22 6 0 2.395062 -1.185949 2.386773 23 6 0 -5.638973 -0.773574 -1.176860 24 6 0 3.951085 -0.572953 0.484806 25 6 0 -2.963702 3.596886 -0.256540 26 6 0 5.120251 -0.544628 1.252217 27 6 0 4.025861 -0.245162 -0.872715 28 6 0 6.330430 -0.196227 0.684978 29 6 0 5.231533 0.103937 -1.451150 30 6 0 6.392614 0.130781 -0.673658 31 6 0 7.641085 0.489338 -1.264472 32 1 0 -1.520549 -1.988214 1.024413 33 1 0 -0.330068 1.111115 1.134399 34 1 0 -1.696970 0.379125 1.994473 35 1 0 -0.096412 -2.052476 -1.673603 36 1 0 -1.753595 -2.609424 -1.390745 37 1 0 -0.395689 -3.450286 -0.632532 38 1 0 -1.018355 1.250886 -1.305898 39 1 0 -2.679190 0.058537 -2.541326 40 1 0 -5.972365 -1.243683 0.900821 41 1 0 -5.069640 -0.271721 -3.174086 42 1 0 -3.644203 1.973874 2.347062 43 1 0 3.069484 -1.163938 3.225224 44 1 0 -3.084443 4.355399 -1.011531 45 1 0 5.089812 -0.802397 2.301337 46 1 0 3.122213 -0.267736 -1.463166 47 1 0 7.229042 -0.178113 1.284251 48 1 0 5.281184 0.356735 -2.500361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523451 4.239945 6.279073 0.000000 5 N 4.942793 3.365673 6.042351 2.975224 0.000000 6 N 2.557727 5.333837 8.665046 3.074939 4.850017 7 N 5.855473 4.485505 6.288280 2.842409 1.350076 8 N 7.009333 4.504791 5.882507 4.799316 2.183792 9 N 9.330047 12.813889 15.679103 9.464207 11.197561 10 C 3.789000 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122473 6.343442 2.384345 3.809185 12 C 3.545628 2.882192 6.362571 2.397776 1.444774 13 C 4.969482 2.361838 4.123801 2.411107 2.823411 14 C 3.953886 4.150683 6.362438 2.802372 4.992895 15 C 1.743993 4.155951 7.803422 2.978852 4.287865 16 C 5.207838 1.352592 3.580129 3.719358 3.281412 17 C 6.196303 3.606545 3.604776 2.741574 3.628405 18 C 2.534033 6.246726 9.919049 4.310989 5.655799 19 C 6.517454 2.334446 2.339707 4.849886 4.315252 20 C 7.349435 4.101414 2.349807 4.126779 4.587609 21 C 5.786407 3.392402 5.781429 4.212253 1.339309 22 C 1.710950 5.991570 10.102472 5.032052 5.786945 23 C 7.459577 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619407 11.063318 5.107043 6.651887 25 C 6.974137 4.992122 6.161874 4.057718 2.083613 26 C 4.695258 8.698738 12.363663 6.454998 7.739532 27 C 4.961885 8.048013 10.992300 4.852549 6.805909 28 C 6.066074 9.969962 13.456659 7.379929 8.786958 29 C 6.276554 9.405666 12.203001 6.022021 7.973845 30 C 6.749782 10.292113 13.387888 7.197656 8.895668 31 C 8.172933 11.679925 14.639794 8.425349 10.148674 32 H 2.789931 2.396220 6.055699 3.295273 4.034597 33 H 3.242008 3.870876 7.397704 2.523176 2.072585 34 H 3.183069 2.295503 6.430662 3.338914 2.055196 35 H 4.383796 4.981953 6.918652 2.504770 5.178041 36 H 4.821777 3.974718 5.431136 3.084289 5.112390 37 H 3.909462 4.677903 7.044327 3.827534 5.900462 38 H 5.133269 4.527338 6.308480 0.971594 2.521832 39 H 6.389692 4.478577 4.486996 2.327945 3.896558 40 H 6.934937 2.574046 2.602669 5.817252 4.982013 41 H 8.297131 5.180765 2.588447 4.749431 5.413316 42 H 5.647095 2.981005 5.845739 4.862682 2.124070 43 H 2.443399 6.794589 11.059114 6.061449 6.582264 44 H 7.928020 5.985941 6.572192 4.656733 3.121146 45 H 4.425353 8.665438 12.604215 6.935174 7.928468 46 H 4.888336 7.435162 10.071098 3.955125 6.193168 47 H 6.764521 10.821445 14.447252 8.406750 9.666783 48 H 7.096624 9.885410 12.317161 6.198143 8.323134 6 7 8 9 10 6 N 0.000000 7 N 5.196899 0.000000 8 N 7.020245 2.251859 0.000000 9 N 7.587847 10.899809 12.985694 0.000000 10 C 3.202620 2.956077 4.401439 10.332819 0.000000 11 C 2.478809 4.453133 5.824368 10.006185 1.553662 12 C 3.569104 2.419769 3.593870 10.412311 1.543442 13 C 4.633888 3.283416 4.146969 11.750792 1.526396 14 C 2.979958 5.376277 6.881310 10.008093 2.538849 15 C 1.294650 4.923411 6.453345 8.843725 2.525640 16 C 5.502641 4.074020 4.242204 12.867491 2.558221 17 C 5.432874 3.604963 4.521710 12.105164 2.540123 18 C 1.375531 6.057576 7.807903 6.845227 4.386995 19 C 6.824597 4.961433 4.703397 14.151196 3.846314 20 C 6.767750 4.572164 4.958223 13.449900 3.829258 21 C 6.074638 2.197277 1.320427 12.458183 3.520213 22 C 2.308910 6.449954 7.897875 7.754130 4.738843 23 C 7.344033 5.144962 5.023176 14.389978 4.310597 24 C 2.447436 6.825188 8.736507 5.378927 5.500130 25 C 6.502273 1.320401 1.351911 12.048008 4.057653 26 C 3.733361 7.962925 9.781452 4.820109 6.772082 27 C 2.818189 6.717699 8.812424 4.821393 5.580001 28 C 4.863642 8.856547 10.763740 3.501652 7.873693 29 C 4.199519 7.751468 9.888120 3.502529 6.870976 30 C 5.054204 8.765622 10.816724 2.586377 7.920929 31 C 6.446898 9.916423 11.992855 1.159385 9.239917 32 H 3.318487 4.918605 5.905948 10.903430 2.133194 33 H 3.005866 2.714000 4.196863 9.441324 2.149738 34 H 3.967128 3.295058 3.911308 11.014317 2.193988 35 H 2.723910 5.314276 7.082697 9.199327 2.808057 36 H 4.011809 5.450754 6.766582 10.952941 2.749578 37 H 3.221134 6.383589 7.831413 10.052869 3.485283 38 H 3.783610 2.023952 4.125050 9.695307 1.926942 39 H 5.189715 3.555152 4.896706 11.385679 2.706321 40 H 7.566469 5.763462 5.183458 15.002359 4.704786 41 H 7.498228 5.181103 5.599295 13.839556 4.699082 42 H 6.377514 3.221550 2.147886 13.017256 3.914276 43 H 3.348119 7.279094 8.621769 7.725363 5.746806 44 H 7.233341 2.096517 2.143750 12.294165 4.891554 45 H 4.093865 8.312069 9.965474 5.620250 7.048611 46 H 2.435368 6.021907 8.175452 5.638784 4.817327 47 H 5.827340 9.777618 11.616665 3.482228 8.843052 48 H 4.826258 7.940698 10.142498 3.483926 7.210637 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056798 0.000000 15 C 1.499975 2.873253 3.846982 2.481472 0.000000 16 C 3.167483 3.064727 1.389845 3.845994 4.482390 17 C 3.535981 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392116 5.858625 4.258248 2.213720 19 C 4.437389 4.369081 2.443070 4.857118 5.814404 20 C 4.710036 4.805337 2.431539 4.633009 6.124470 21 C 4.792801 2.523592 3.431249 5.994654 5.373555 22 C 3.902226 4.469657 6.135489 4.769066 2.429543 23 C 5.049240 5.067668 2.784220 5.160250 6.495630 24 C 4.918051 5.531537 6.989429 5.287757 3.573275 25 C 5.581919 3.463282 3.999575 6.491098 6.155238 26 C 6.147021 6.637400 8.274605 6.576712 4.716044 27 C 5.189021 5.829655 7.006435 5.292685 4.106067 28 C 7.332583 7.778759 9.374329 7.634705 5.959444 29 C 6.546997 7.099634 8.271508 6.555873 5.487785 30 C 7.508754 7.985271 9.377584 7.629868 6.286345 31 C 8.880342 9.313678 10.674650 8.927683 7.694922 32 H 1.090598 2.804994 2.629304 2.153865 2.109321 33 H 2.846184 1.088576 3.443639 4.165107 2.622158 34 H 2.715322 1.085590 2.893384 4.194099 3.009569 35 H 2.152047 4.156552 3.521487 1.086941 2.716864 36 H 2.163905 4.222395 2.681846 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217063 2.425610 2.680742 3.752825 3.734839 39 H 3.713657 3.897879 2.124422 3.553972 4.883448 40 H 5.155264 5.039739 3.415726 5.649813 6.464270 41 H 5.584781 5.718844 3.413953 5.321952 6.973252 42 H 4.943215 2.859524 3.755233 6.230416 5.512344 43 H 4.933971 5.326170 7.128819 5.814206 3.485579 44 H 6.436500 4.442904 4.781825 7.211748 7.010092 45 H 6.334674 6.778286 8.536347 6.903505 4.844102 46 H 4.532830 5.264396 6.169668 4.508763 3.696784 47 H 8.270933 8.662819 10.352199 8.616752 6.853838 48 H 7.006266 7.558090 8.525062 6.864991 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615373 6.742380 0.000000 19 C 1.380260 2.780153 7.969877 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407100 4.184574 6.827451 4.135669 4.806571 22 C 6.628386 7.217778 1.368491 7.981922 8.490683 23 C 2.357925 2.380082 8.593447 1.383357 1.382146 24 C 7.882777 7.712203 1.466539 9.226664 9.080721 25 C 4.524158 4.141750 7.339675 5.119424 4.773077 26 C 9.087948 9.062168 2.503222 10.448882 10.429414 27 C 8.080632 7.490840 2.473507 9.369351 8.856327 28 C 10.278256 10.049337 3.768727 11.629364 11.426800 29 C 9.395737 8.652411 3.749721 10.665862 10.004952 30 C 10.421195 9.870820 4.258879 11.732915 11.239287 31 C 11.763430 11.084579 5.685851 13.059134 12.440964 32 H 2.761758 3.825390 4.306044 3.978372 4.790944 33 H 4.117380 4.453923 3.620410 5.440110 5.704634 34 H 2.948042 4.201841 4.640110 4.234936 5.203981 35 H 4.565085 3.785434 4.040204 5.581741 4.945736 36 H 3.392014 2.932279 5.317086 4.167083 3.785124 37 H 4.566455 4.565661 4.302526 5.519608 5.515047 38 H 3.951713 2.849641 4.889360 4.998426 4.158084 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634301 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347055 4.695037 7.056108 4.011886 5.209891 43 H 7.540482 8.249441 2.209884 8.885546 9.510643 44 H 5.392274 4.655803 8.078531 5.858977 5.169123 45 H 9.207781 9.451634 2.733431 10.575113 10.796475 46 H 7.322562 6.538685 2.658012 8.563334 7.889401 47 H 11.205108 11.073948 4.641720 12.566687 12.451500 48 H 9.735493 8.736765 4.614400 10.947525 10.051582 21 22 23 24 25 21 C 0.000000 22 C 6.789138 0.000000 23 C 4.762090 8.798594 0.000000 24 C 7.882260 2.532677 9.735019 0.000000 25 C 2.086167 7.653690 5.206244 8.108726 0.000000 26 C 8.907665 3.020789 11.032394 1.398810 9.207539 27 C 8.111610 3.764154 9.684046 1.398536 7.999688 28 C 9.985978 4.400316 12.127093 2.417286 10.082414 29 C 9.280446 4.943584 10.909315 2.417778 8.988307 30 C 10.159328 5.203887 12.076016 2.792551 9.986417 31 C 11.412379 6.607491 13.340261 4.219542 11.096589 32 H 4.768275 4.222755 4.825181 5.677404 5.909050 33 H 3.240021 3.777735 6.089207 4.646109 3.879407 34 H 2.643093 4.398645 5.188974 5.923349 4.126216 35 H 6.313818 4.842001 5.709845 4.819747 6.491896 36 H 5.974133 5.788548 4.302587 6.341001 6.424101 37 H 6.864549 4.693795 5.912116 5.331223 7.509907 38 H 3.744704 5.587970 5.046306 5.588233 3.223236 39 H 4.671388 7.182126 3.363702 7.315518 4.221505 40 H 4.585875 8.498542 2.156133 9.954788 5.815724 41 H 5.639046 9.353115 2.136565 9.739185 5.283292 42 H 1.077135 6.816068 4.893425 8.224520 3.142609 43 H 7.505032 1.076257 9.765652 2.938771 8.437266 44 H 3.126886 8.501764 5.732305 8.719308 1.077002 45 H 9.007642 2.723250 11.278542 2.156183 9.526569 46 H 7.524742 4.024164 8.780446 2.138874 7.309557 47 H 10.823536 5.059511 13.114780 3.397059 10.978010 48 H 9.645452 5.881637 11.057987 3.397750 9.138460 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799710 6.115553 8.060044 7.489734 8.366106 33 H 5.697485 4.984187 6.802453 6.215374 7.030262 34 H 6.919447 6.431275 8.153831 7.742880 8.521852 35 H 6.168274 4.571755 7.093157 5.752095 6.919101 36 H 7.648424 6.265796 8.688131 7.493863 8.624596 37 H 6.513118 5.466316 7.587187 6.705837 7.675075 38 H 6.888418 5.279197 7.749991 6.355917 7.521756 39 H 8.694023 6.916227 9.573254 7.985617 9.262344 40 H 11.120174 10.203284 12.349191 11.527149 12.540368 41 H 11.113079 9.382173 12.035767 10.451019 11.738715 42 H 9.184616 8.609353 10.342396 9.833705 10.642341 43 H 2.912378 4.307194 4.245360 5.305698 5.284011 44 H 9.820988 8.469997 10.594115 9.350061 10.381529 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347483 3.321924 0.000000 34 H 9.891013 2.564456 1.773120 0.000000 35 H 8.154574 3.051489 4.236482 4.682868 0.000000 36 H 9.893346 2.504636 4.716481 4.516009 1.771004 37 H 8.972721 2.479603 4.892109 4.822746 1.768408 38 H 8.692961 4.021730 2.539355 3.480364 3.449259 39 H 10.407883 4.271549 4.487454 4.651989 3.446747 40 H 13.893088 4.515337 6.118427 4.701977 6.465959 41 H 12.875884 5.759322 6.552772 6.205845 5.491406 42 H 11.941723 4.685877 3.632959 2.541508 6.705525 43 H 6.617419 5.156686 4.593949 5.158960 5.900077 44 H 11.403831 6.843410 4.766233 5.174157 7.101235 45 H 4.570839 6.836195 5.865012 6.895692 6.652802 46 H 4.586158 5.541059 4.535066 5.966424 3.686344 47 H 2.666694 8.938642 7.669727 8.971545 8.119386 48 H 2.667235 8.011640 6.728055 8.300521 5.950325 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930620 4.789797 0.000000 39 H 3.049357 4.601056 2.388797 0.000000 40 H 4.991447 6.190282 5.969481 4.938538 0.000000 41 H 4.431853 6.197468 4.713955 2.494736 4.285381 42 H 6.209044 6.989445 4.556524 5.338174 4.226657 43 H 6.830717 5.667194 6.562993 8.233759 9.336179 44 H 7.100966 8.264488 3.740772 4.579030 6.583837 45 H 7.983047 6.760889 7.384972 9.195106 11.159209 46 H 5.409460 4.816037 4.413077 5.909752 9.447342 47 H 9.682699 8.515732 8.761876 10.623752 13.249891 48 H 7.714756 7.085836 6.473827 7.966062 11.864727 41 42 43 44 45 41 H 0.000000 42 H 6.128429 0.000000 43 H 10.391947 7.462615 0.000000 44 H 5.479771 4.155134 9.288918 0.000000 45 H 11.553196 9.164758 2.250779 10.217455 0.000000 46 H 8.368616 8.082514 4.773569 7.752415 4.281213 47 H 13.082168 11.134993 4.694801 11.497449 2.449592 48 H 10.391748 10.284706 6.323479 9.390934 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897535 0.0621763 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1203105703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0804879897 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2075 116. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.68D-15 for 2602 2150. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000604 -0.000003360 -0.000002115 2 9 0.000000365 -0.000003601 -0.000000967 3 9 0.000000216 -0.000000248 -0.000000786 4 8 -0.000000207 0.000001438 0.000000616 5 7 -0.000000623 -0.000001908 0.000003063 6 7 0.000000290 0.000000203 -0.000001367 7 7 -0.000000985 -0.000000294 0.000003944 8 7 -0.000001063 -0.000002386 0.000005151 9 7 -0.000000358 0.000005365 0.000000719 10 6 0.000000049 -0.000000345 -0.000000038 11 6 0.000000522 -0.000000673 -0.000001927 12 6 -0.000000225 -0.000001920 0.000001358 13 6 0.000000072 -0.000000312 -0.000000248 14 6 0.000000751 0.000001022 -0.000003253 15 6 0.000000501 -0.000001081 -0.000001791 16 6 0.000000231 -0.000001957 -0.000000661 17 6 -0.000000070 0.000001335 0.000000002 18 6 0.000000324 -0.000000581 -0.000001349 19 6 0.000000320 -0.000001962 -0.000000873 20 6 -0.000000014 0.000001387 -0.000000159 21 6 -0.000000826 -0.000003062 0.000003664 22 6 0.000000516 -0.000002531 -0.000001625 23 6 0.000000134 -0.000000267 -0.000000657 24 6 0.000000196 0.000000655 -0.000000874 25 6 -0.000001345 -0.000000608 0.000005353 26 6 0.000000271 -0.000000023 -0.000000892 27 6 0.000000021 0.000002592 -0.000000490 28 6 0.000000079 0.000001188 -0.000000573 29 6 -0.000000083 0.000003788 0.000000045 30 6 -0.000000061 0.000003113 -0.000000072 31 6 -0.000000455 0.000004253 0.000000470 32 1 0.000000697 -0.000001937 -0.000002538 33 1 -0.000000347 -0.000001683 0.000001707 34 1 -0.000000052 -0.000003352 0.000000755 35 1 0.000000565 0.000002287 -0.000002706 36 1 0.000000771 0.000001335 -0.000003380 37 1 0.000001090 0.000000746 -0.000004628 38 1 -0.000000544 0.000001449 0.000001934 39 1 -0.000000193 0.000002615 0.000000375 40 1 0.000000428 -0.000003263 -0.000001242 41 1 -0.000000118 0.000002686 0.000000052 42 1 -0.000000560 -0.000004497 0.000003090 43 1 0.000000566 -0.000003444 -0.000001630 44 1 -0.000001547 0.000000348 0.000006357 45 1 0.000000361 -0.000001500 -0.000001255 46 1 -0.000000030 0.000003092 -0.000000399 47 1 0.000000080 0.000000636 -0.000000513 48 1 -0.000000314 0.000005259 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006357 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000031 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 Trust test= 0.00D+00 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.36523885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -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 0.000225 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.378446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573170 2.602388 2 9 0 -3.555967 -0.942260 1.735044 3 9 0 -6.925343 -0.954855 -1.503802 4 8 0 -0.782274 0.312681 -1.216037 5 7 0 -2.180279 1.986192 0.808042 6 7 0 1.562385 -1.045277 0.237839 7 7 0 -1.971445 2.726864 -0.301235 8 7 0 -3.793169 3.458434 0.801941 9 7 0 8.655579 0.780413 -1.744293 10 6 0 -1.502349 -0.185902 -0.116570 11 6 0 -0.864622 -1.548210 0.272387 12 6 0 -1.373799 0.812790 1.053173 13 6 0 -2.968285 -0.396084 -0.486351 14 6 0 -0.773470 -2.475652 -0.936043 15 6 0 0.490711 -1.367167 0.889007 16 6 0 -3.929219 -0.766697 0.446881 17 6 0 -3.407851 -0.222480 -1.795840 18 6 0 2.654875 -0.936543 1.066529 19 6 0 -5.260995 -0.960857 0.140626 20 6 0 -4.735428 -0.407295 -2.156521 21 6 0 -3.275408 2.425744 1.441473 22 6 0 2.395060 -1.185979 2.386774 23 6 0 -5.638979 -0.773568 -1.176845 24 6 0 3.951078 -0.572953 0.484812 25 6 0 -2.963681 3.596883 -0.256570 26 6 0 5.120251 -0.544673 1.252212 27 6 0 4.025843 -0.245105 -0.872697 28 6 0 6.330428 -0.196257 0.684977 29 6 0 5.231511 0.104010 -1.451127 30 6 0 6.392600 0.130811 -0.673646 31 6 0 7.641068 0.489384 -1.264456 32 1 0 -1.520557 -1.988216 1.024416 33 1 0 -0.330050 1.111108 1.134372 34 1 0 -1.696950 0.379133 1.994460 35 1 0 -0.096415 -2.052506 -1.673597 36 1 0 -1.753602 -2.609441 -1.390740 37 1 0 -0.395703 -3.450307 -0.632516 38 1 0 -1.018356 1.250860 -1.305926 39 1 0 -2.679194 0.058498 -2.541333 40 1 0 -5.972368 -1.243643 0.900845 41 1 0 -5.069649 -0.271752 -3.174081 42 1 0 -3.644158 1.973909 2.347061 43 1 0 3.069483 -1.163973 3.225224 44 1 0 -3.084425 4.355388 -1.011569 45 1 0 5.089821 -0.802491 2.301320 46 1 0 3.122189 -0.267646 -1.463139 47 1 0 7.229047 -0.178178 1.284241 48 1 0 5.281154 0.356854 -2.500328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523467 4.239945 6.279072 0.000000 5 N 4.942812 3.365662 6.042351 2.975224 0.000000 6 N 2.557727 5.333831 8.665045 3.074936 4.849997 7 N 5.855497 4.485490 6.288269 2.842406 1.350076 8 N 7.009348 4.504781 5.882523 4.799322 2.183792 9 N 9.330046 12.813870 15.679098 9.464190 11.197506 10 C 3.789011 2.866688 5.650183 1.405675 2.456113 11 C 2.830615 3.122480 6.343442 2.384346 3.809184 12 C 3.545646 2.882188 6.362573 2.397776 1.444774 13 C 4.969487 2.361838 4.123801 2.411107 2.823411 14 C 3.953878 4.150698 6.362445 2.802370 4.992895 15 C 1.743993 4.155950 7.803421 2.978857 4.287862 16 C 5.207840 1.352592 3.580129 3.719357 3.281406 17 C 6.196306 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246719 9.919047 4.310993 5.655786 19 C 6.517453 2.334446 2.339707 4.849885 4.315247 20 C 7.349436 4.101414 2.349807 4.126779 4.587614 21 C 5.786419 3.392395 5.781446 4.212258 1.339309 22 C 1.710950 5.991567 10.102470 5.032065 5.786950 23 C 7.459577 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619396 11.063316 5.107040 6.651860 25 C 6.974158 4.992109 6.161872 4.057721 2.083613 26 C 4.695259 8.698733 12.363664 6.455007 7.739529 27 C 4.961884 8.047992 10.992293 4.852525 6.805845 28 C 6.066074 9.969953 13.456659 7.379932 8.786943 29 C 6.276553 9.405644 12.202994 6.021995 7.973776 30 C 6.749781 10.292097 13.387884 7.197644 8.895623 31 C 8.172932 11.679906 14.639790 8.425335 10.148623 32 H 2.789928 2.396229 6.055695 3.295273 4.034597 33 H 3.242035 3.870874 7.397705 2.523176 2.072585 34 H 3.183080 2.295500 6.430664 3.338913 2.055196 35 H 4.383788 4.981966 6.918665 2.504770 5.178041 36 H 4.821771 3.974738 5.431145 3.084282 5.112391 37 H 3.909446 4.677917 7.044332 3.827533 5.900461 38 H 5.133292 4.527333 6.308473 0.971594 2.521833 39 H 6.389697 4.478577 4.486996 2.327944 3.896568 40 H 6.934936 2.574046 2.602669 5.817251 4.982006 41 H 8.297132 5.180765 2.588447 4.749430 5.413324 42 H 5.647101 2.981003 5.845766 4.862688 2.124069 43 H 2.443400 6.794585 11.059112 6.061464 6.582273 44 H 7.928043 5.985926 6.572185 4.656736 3.121146 45 H 4.425354 8.665440 12.604218 6.935193 7.928492 46 H 4.888333 7.435136 10.071087 3.955081 6.193078 47 H 6.764522 10.821440 14.447254 8.406758 9.666782 48 H 7.096623 9.885382 12.317151 6.198106 8.323043 6 7 8 9 10 6 N 0.000000 7 N 5.196884 0.000000 8 N 7.020226 2.251859 0.000000 9 N 7.587846 10.899759 12.985624 0.000000 10 C 3.202611 2.956072 4.401444 10.332800 0.000000 11 C 2.478809 4.453130 5.824371 10.006184 1.553662 12 C 3.569083 2.419770 3.593870 10.412266 1.543441 13 C 4.633883 3.283407 4.146979 11.750779 1.526396 14 C 2.979965 5.376273 6.881319 10.008107 2.538849 15 C 1.294650 4.923412 6.453342 8.843724 2.525640 16 C 5.502637 4.074006 4.242205 12.867476 2.558222 17 C 5.432871 3.604960 4.521732 12.105156 2.540123 18 C 1.375531 6.057572 7.807887 6.845226 4.386991 19 C 6.824595 4.961418 4.703401 14.151184 3.846314 20 C 6.767749 4.572159 4.958247 13.449894 3.829258 21 C 6.074616 2.197277 1.320427 12.458118 3.520218 22 C 2.308910 6.449969 7.897876 7.754129 4.738848 23 C 7.344031 5.144952 5.023191 14.389971 4.310597 24 C 2.447436 6.825171 8.736476 5.378926 5.500121 25 C 6.502258 1.320401 1.351911 12.047947 4.057654 26 C 3.733359 7.962934 9.781445 4.820108 6.772083 27 C 2.818190 6.717636 8.812352 4.821393 5.579976 28 C 4.863641 8.856543 10.763720 3.501652 7.873689 29 C 4.199519 7.751400 9.888040 3.502529 6.870951 30 C 5.054203 8.765583 10.816669 2.586377 7.920913 31 C 6.446896 9.916377 11.992791 1.159385 9.239899 32 H 3.318488 4.918602 5.905951 10.903431 2.133194 33 H 3.005840 2.714004 4.196861 9.441272 2.149738 34 H 3.967105 3.295058 3.911307 11.014272 2.193988 35 H 2.723915 5.314273 7.082707 9.199339 2.808058 36 H 4.011813 5.450746 6.766594 10.952953 2.749577 37 H 3.221148 6.383585 7.831420 10.052898 3.485284 38 H 3.783606 2.023950 4.125054 9.695283 1.926941 39 H 5.189712 3.555155 4.896732 11.385672 2.706321 40 H 7.566467 5.763446 5.183456 15.002346 4.704787 41 H 7.498227 5.181101 5.599325 13.839554 4.699082 42 H 6.377490 3.221550 2.147887 13.017187 3.914283 43 H 3.348119 7.279114 8.621772 7.725361 5.746813 44 H 7.233328 2.096517 2.143750 12.294105 4.891554 45 H 4.093862 8.312107 9.965497 5.620250 7.048622 46 H 2.435370 6.021812 8.175355 5.638784 4.817289 47 H 5.827339 9.777631 11.616660 3.482228 8.843053 48 H 4.826259 7.940602 10.142392 3.483926 7.210603 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056803 0.000000 15 C 1.499975 2.873249 3.846982 2.481472 0.000000 16 C 3.167486 3.064726 1.389845 3.846006 4.482390 17 C 3.535977 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392101 5.858623 4.258251 2.213720 19 C 4.437392 4.369081 2.443070 4.857129 5.814403 20 C 4.710034 4.805340 2.431540 4.633009 6.124469 21 C 4.792804 2.523592 3.431260 5.994661 5.373550 22 C 3.902226 4.469660 6.135492 4.769062 2.429543 23 C 5.049240 5.067670 2.784220 5.160257 6.495629 24 C 4.918050 5.531513 6.989423 5.287764 3.573275 25 C 5.581920 3.463282 3.999575 6.491101 6.155238 26 C 6.147020 6.637395 8.274606 6.576708 4.716043 27 C 5.189022 5.829601 7.006418 5.292708 4.106067 28 C 7.332582 7.778744 9.374327 7.634705 5.959443 29 C 6.546997 7.099578 8.271490 6.555896 5.487785 30 C 7.508753 7.985234 9.377573 7.629880 6.286344 31 C 8.880340 9.313637 10.674638 8.927696 7.694921 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165103 2.622155 34 H 2.715320 1.085590 2.893385 4.194099 3.009560 35 H 2.152047 4.156550 3.521495 1.086941 2.716863 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217063 2.425612 2.680737 3.752822 3.734846 39 H 3.713651 3.897883 2.124422 3.553964 4.883447 40 H 5.155268 5.039738 3.415726 5.649827 6.464269 41 H 5.584777 5.718848 3.413953 5.321949 6.973250 42 H 4.943219 2.859523 3.755249 6.230427 5.512336 43 H 4.933971 5.326176 7.128822 5.814201 3.485580 44 H 6.436500 4.442905 4.781822 7.211749 7.010094 45 H 6.334671 6.778302 8.536355 6.903490 4.844100 46 H 4.532831 5.264321 6.169642 4.508800 3.696784 47 H 8.270931 8.662815 10.352201 8.616747 6.853837 48 H 7.006267 7.558019 8.525038 6.865024 6.116224 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615369 6.742380 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407104 4.184594 6.827431 4.135677 4.806592 22 C 6.628385 7.217781 1.368491 7.981920 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882770 7.712201 1.466539 9.226659 9.080720 25 C 4.524150 4.141759 7.339667 5.119415 4.773085 26 C 9.087946 9.062171 2.503222 10.448881 10.429417 27 C 8.080616 7.490828 2.473507 9.369338 8.856318 28 C 10.278251 10.049339 3.768726 11.629361 11.426802 29 C 9.395720 8.652398 3.749720 10.665848 10.004943 30 C 10.421183 9.870814 4.258879 11.732906 11.239283 31 C 11.763416 11.084572 5.685850 13.059124 12.440959 32 H 2.761759 3.825383 4.306044 3.978371 4.790936 33 H 4.117379 4.453926 3.620394 5.440109 5.704636 34 H 2.948042 4.201844 4.640091 4.234937 5.203985 35 H 4.565098 3.785439 4.040205 5.581755 4.945743 36 H 3.392030 2.932274 5.317088 4.167100 3.785123 37 H 4.566464 4.565657 4.302533 5.519618 5.515045 38 H 3.951707 2.849637 4.889366 4.998419 4.158078 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634296 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347068 4.695061 7.056083 4.011904 5.209919 43 H 7.540481 8.249446 2.209884 8.885543 9.510646 44 H 5.392263 4.655809 8.078526 5.858965 5.169127 45 H 9.207785 9.451643 2.733430 10.575116 10.796483 46 H 7.322539 6.538665 2.658012 8.563316 7.889387 47 H 11.205107 11.073953 4.641720 12.566686 12.451505 48 H 9.735470 8.736746 4.614400 10.947507 10.051569 21 22 23 24 25 21 C 0.000000 22 C 6.789134 0.000000 23 C 4.762106 8.798593 0.000000 24 C 7.882227 2.532677 9.735017 0.000000 25 C 2.086167 7.653701 5.206243 8.108704 0.000000 26 C 8.907654 3.020790 11.032395 1.398810 9.207544 27 C 8.111540 3.764152 9.684037 1.398536 7.999620 28 C 9.985954 4.400316 12.127093 2.417286 10.082404 29 C 9.280370 4.943583 10.909305 2.417778 8.988231 30 C 10.159274 5.203886 12.076010 2.792551 9.986371 31 C 11.412318 6.607490 13.340255 4.219541 11.096535 32 H 4.768279 4.222755 4.825176 5.677405 5.909050 33 H 3.240018 3.777743 6.089208 4.646079 3.879408 34 H 2.643092 4.398640 5.188977 5.923321 4.126215 35 H 6.313825 4.841996 5.709857 4.819752 6.491901 36 H 5.974145 5.788545 4.302596 6.341006 6.424102 37 H 6.864554 4.693789 5.912120 5.331238 7.509909 38 H 3.744708 5.587989 5.046299 5.588230 3.223238 39 H 4.671410 7.182132 3.363702 7.315517 4.221521 40 H 4.585877 8.498539 2.156133 9.954782 5.815711 41 H 5.639071 9.353117 2.136565 9.739186 5.283304 42 H 1.077135 6.816056 4.893450 8.224481 3.142609 43 H 7.505031 1.076257 9.765651 2.938771 8.437281 44 H 3.126887 8.501778 5.732299 8.719289 1.077002 45 H 9.007658 2.723252 11.278547 2.156183 9.526604 46 H 7.524651 4.024162 8.780432 2.138874 7.309460 47 H 10.823526 5.059512 13.114782 3.397059 10.978018 48 H 9.645355 5.881635 11.057973 3.397750 9.138355 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799709 6.115556 8.060043 7.489736 8.366107 33 H 5.697480 4.984119 6.802435 6.215305 7.030216 34 H 6.919436 6.431223 8.153811 7.742826 8.521812 35 H 6.168268 4.571778 7.093154 5.752117 6.919111 36 H 7.648419 6.265815 8.688130 7.493883 8.624605 37 H 6.513115 5.466359 7.587191 6.705881 7.675100 38 H 6.888433 5.279161 7.749998 6.355878 7.521739 39 H 8.694030 6.916216 9.573258 7.985605 9.262340 40 H 11.120171 10.203271 12.349186 11.527135 12.540358 41 H 11.113084 9.382167 12.035771 10.451013 11.738714 42 H 9.184597 8.609284 10.342365 9.833629 10.642284 43 H 2.912380 4.307191 4.245361 5.305696 5.284010 44 H 9.820999 8.469930 10.594111 9.349985 10.381486 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347434 3.321928 0.000000 34 H 9.890970 2.564458 1.773120 0.000000 35 H 8.154585 3.051489 4.236476 4.682865 0.000000 36 H 9.893356 2.504637 4.716479 4.516012 1.771004 37 H 8.972748 2.479603 4.892107 4.822744 1.768409 38 H 8.692939 4.021730 2.539360 3.480365 3.449258 39 H 10.407877 4.271540 4.487457 4.651992 3.446745 40 H 13.893076 4.515339 6.118426 4.701977 6.465975 41 H 12.875882 5.759313 6.552775 6.205849 5.491411 42 H 11.941658 4.685884 3.632954 2.541506 6.705534 43 H 6.617417 5.156685 4.593962 5.158958 5.900072 44 H 11.403777 6.843408 4.766235 5.174156 7.101238 45 H 4.570839 6.836192 5.865034 6.895699 6.652785 46 H 4.586158 5.541063 4.534972 5.966357 3.686384 47 H 2.666694 8.938641 7.669724 8.971534 8.119378 48 H 2.667234 8.011644 6.727968 8.300455 5.950357 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930611 4.789796 0.000000 39 H 3.049342 4.601046 2.388795 0.000000 40 H 4.991467 6.190295 5.969474 4.938538 0.000000 41 H 4.431847 6.197462 4.713950 2.494737 4.285381 42 H 6.209062 6.989453 4.556528 5.338198 4.226670 43 H 6.830714 5.667186 6.563015 8.233767 9.336175 44 H 7.100965 8.264489 3.740773 4.579045 6.583820 45 H 7.983033 6.760866 7.385005 9.195118 11.159210 46 H 5.409490 4.816101 4.413013 5.909731 9.447325 47 H 9.682693 8.515726 8.761892 10.623759 13.249889 48 H 7.714784 7.085895 6.473768 7.966043 11.864709 41 42 43 44 45 41 H 0.000000 42 H 6.128461 0.000000 43 H 10.391951 7.462604 0.000000 44 H 5.479781 4.155135 9.288937 0.000000 45 H 11.553204 9.164762 2.250785 10.217497 0.000000 46 H 8.368605 8.082428 4.773565 7.752316 4.281213 47 H 13.082175 11.134974 4.694803 11.497463 2.449593 48 H 10.391738 10.284612 6.323476 9.390825 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897527 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1209003265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0810777533 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3103 1171. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000647 -0.000003429 -0.000002080 2 9 0.000000457 -0.000003627 -0.000000979 3 9 0.000000159 -0.000000260 -0.000000816 4 8 -0.000000178 0.000001361 0.000000592 5 7 -0.000000764 -0.000001841 0.000003078 6 7 0.000000304 0.000000134 -0.000001343 7 7 -0.000000859 -0.000000046 0.000004054 8 7 -0.000001257 -0.000002502 0.000005087 9 7 -0.000000380 0.000005304 0.000000720 10 6 0.000000004 -0.000000404 -0.000000058 11 6 0.000000542 -0.000000659 -0.000001970 12 6 -0.000000277 -0.000002078 0.000001265 13 6 0.000000098 -0.000000350 -0.000000223 14 6 0.000000753 0.000001100 -0.000003221 15 6 0.000000480 -0.000001015 -0.000001831 16 6 0.000000348 -0.000001925 -0.000000703 17 6 -0.000000082 0.000001341 0.000000003 18 6 0.000000442 -0.000000584 -0.000001362 19 6 0.000000166 -0.000001999 -0.000000958 20 6 -0.000000006 0.000001414 -0.000000157 21 6 -0.000000750 -0.000002935 0.000003673 22 6 0.000000456 -0.000002436 -0.000001665 23 6 0.000000226 -0.000000270 -0.000000556 24 6 0.000000109 0.000000642 -0.000000909 25 6 -0.000001238 -0.000000735 0.000005361 26 6 0.000000201 -0.000000003 -0.000000921 27 6 -0.000000021 0.000002537 -0.000000318 28 6 0.000000088 0.000001199 -0.000000541 29 6 -0.000000114 0.000003772 -0.000000015 30 6 -0.000000118 0.000003051 -0.000000026 31 6 -0.000000243 0.000004396 0.000000391 32 1 0.000000672 -0.000001932 -0.000002530 33 1 -0.000000333 -0.000001703 0.000001660 34 1 -0.000000068 -0.000003308 0.000000832 35 1 0.000000551 0.000002280 -0.000002681 36 1 0.000000728 0.000001328 -0.000003405 37 1 0.000001098 0.000000730 -0.000004619 38 1 -0.000000498 0.000001504 0.000001936 39 1 -0.000000201 0.000002610 0.000000371 40 1 0.000000449 -0.000003269 -0.000001244 41 1 -0.000000115 0.000002691 0.000000073 42 1 -0.000000554 -0.000004469 0.000003118 43 1 0.000000532 -0.000003439 -0.000001626 44 1 -0.000001567 0.000000342 0.000006381 45 1 0.000000365 -0.000001474 -0.000001260 46 1 -0.000000052 0.000003068 -0.000000412 47 1 0.000000090 0.000000657 -0.000000524 48 1 -0.000000292 0.000005234 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006381 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000041 Search for a local minimum. Step number 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= -2.18D-11 DEPred=-1.38D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.39337149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13887 D102 0.00939 -0.00000 0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.105321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573145 2.602391 2 9 0 -3.555969 -0.942285 1.735037 3 9 0 -6.925335 -0.954863 -1.503820 4 8 0 -0.782272 0.312698 -1.216023 5 7 0 -2.180293 1.986193 0.808060 6 7 0 1.562389 -1.045274 0.237838 7 7 0 -1.971449 2.726878 -0.301208 8 7 0 -3.793198 3.458418 0.801945 9 7 0 8.655591 0.780370 -1.744310 10 6 0 -1.502350 -0.185895 -0.116563 11 6 0 -0.864619 -1.548202 0.272388 12 6 0 -1.373811 0.812792 1.053188 13 6 0 -2.968284 -0.396080 -0.486351 14 6 0 -0.773465 -2.475638 -0.936046 15 6 0 0.490714 -1.367157 0.889008 16 6 0 -3.929218 -0.766710 0.446874 17 6 0 -3.407847 -0.222463 -1.795839 18 6 0 2.654878 -0.936534 1.066528 19 6 0 -5.260993 -0.960875 0.140613 20 6 0 -4.735422 -0.407282 -2.156526 21 6 0 -3.275437 2.425728 1.441477 22 6 0 2.395062 -1.185955 2.386775 23 6 0 -5.638974 -0.773573 -1.176856 24 6 0 3.951083 -0.572953 0.484808 25 6 0 -2.963694 3.596885 -0.256551 26 6 0 5.120252 -0.544647 1.252214 27 6 0 4.025854 -0.245140 -0.872709 28 6 0 6.330430 -0.196241 0.684975 29 6 0 5.231524 0.103964 -1.451142 30 6 0 6.392609 0.130790 -0.673656 31 6 0 7.641079 0.489352 -1.264470 32 1 0 -1.520551 -1.988214 1.024416 33 1 0 -0.330064 1.111113 1.134394 34 1 0 -1.696966 0.379128 1.994470 35 1 0 -0.096413 -2.052487 -1.673598 36 1 0 -1.753597 -2.609429 -1.390741 37 1 0 -0.395694 -3.450293 -0.632524 38 1 0 -1.018352 1.250878 -1.305904 39 1 0 -2.679190 0.058528 -2.541327 40 1 0 -5.972365 -1.243674 0.900826 41 1 0 -5.069641 -0.271728 -3.174085 42 1 0 -3.644196 1.973882 2.347056 43 1 0 3.069484 -1.163944 3.225226 44 1 0 -3.084433 4.355396 -1.011545 45 1 0 5.089817 -0.802434 2.301329 46 1 0 3.122203 -0.267700 -1.463155 47 1 0 7.229046 -0.178142 1.284243 48 1 0 5.281171 0.356779 -2.500350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523454 4.239945 6.279074 0.000000 5 N 4.942799 3.365672 6.042352 2.975224 0.000000 6 N 2.557727 5.333834 8.665045 3.074937 4.850012 7 N 5.855478 4.485505 6.288282 2.842410 1.350076 8 N 7.009339 4.504789 5.882507 4.799315 2.183792 9 N 9.330047 12.813883 15.679099 9.464199 11.197544 10 C 3.789003 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122473 6.343441 2.384345 3.809185 12 C 3.545633 2.882191 6.362571 2.397776 1.444774 13 C 4.969484 2.361838 4.123801 2.411107 2.823412 14 C 3.953884 4.150684 6.362439 2.802371 4.992896 15 C 1.743993 4.155950 7.803422 2.978853 4.287865 16 C 5.207839 1.352592 3.580129 3.719357 3.281412 17 C 6.196305 3.606545 3.604776 2.741574 3.628407 18 C 2.534033 6.246723 9.919048 4.310988 5.655795 19 C 6.517454 2.334446 2.339708 4.849886 4.315252 20 C 7.349436 4.101414 2.349807 4.126780 4.587610 21 C 5.786412 3.392401 5.781429 4.212253 1.339309 22 C 1.710950 5.991569 10.102471 5.032054 5.786946 23 C 7.459578 3.584201 1.339588 4.976854 4.849605 24 C 3.972344 7.619403 11.063316 5.107039 6.651879 25 C 6.974143 4.992121 6.161874 4.057718 2.083613 26 C 4.695259 8.698738 12.363663 6.455000 7.739534 27 C 4.961884 8.048004 10.992295 4.852537 6.805886 28 C 6.066074 9.969960 13.456658 7.379929 8.786956 29 C 6.276553 9.405658 12.202996 6.022009 7.973821 30 C 6.749782 10.292108 13.387884 7.197650 8.895654 31 C 8.172932 11.679918 14.639790 8.425342 10.148658 32 H 2.789930 2.396220 6.055698 3.295273 4.034597 33 H 3.242015 3.870875 7.397705 2.523176 2.072585 34 H 3.183073 2.295502 6.430662 3.338914 2.055196 35 H 4.383793 4.981954 6.918654 2.504771 5.178042 36 H 4.821776 3.974720 5.431137 3.084288 5.112390 37 H 3.909457 4.677904 7.044327 3.827534 5.900462 38 H 5.133273 4.527337 6.308480 0.971594 2.521832 39 H 6.389694 4.478577 4.486996 2.327945 3.896560 40 H 6.934937 2.574046 2.602669 5.817252 4.982013 41 H 8.297132 5.180765 2.588447 4.749431 5.413318 42 H 5.647100 2.981003 5.845739 4.862682 2.124070 43 H 2.443399 6.794588 11.059114 6.061451 6.582265 44 H 7.928025 5.985940 6.572192 4.656733 3.121146 45 H 4.425354 8.665440 12.604217 6.935180 7.928481 46 H 4.888334 7.435151 10.071091 3.955105 6.193135 47 H 6.764522 10.821444 14.447252 8.406751 9.666786 48 H 7.096623 9.885398 12.317153 6.198127 8.323101 6 7 8 9 10 6 N 0.000000 7 N 5.196894 0.000000 8 N 7.020240 2.251859 0.000000 9 N 7.587847 10.899790 12.985674 0.000000 10 C 3.202617 2.956077 4.401438 10.332812 0.000000 11 C 2.478809 4.453133 5.824367 10.006184 1.553662 12 C 3.569099 2.419770 3.593870 10.412298 1.543442 13 C 4.633886 3.283417 4.146969 11.750786 1.526396 14 C 2.979959 5.376278 6.881310 10.008096 2.538849 15 C 1.294650 4.923411 6.453344 8.843725 2.525640 16 C 5.502639 4.074021 4.242203 12.867485 2.558221 17 C 5.432872 3.604965 4.521710 12.105159 2.540123 18 C 1.375531 6.057573 7.807900 6.845227 4.386993 19 C 6.824596 4.961434 4.703396 14.151190 3.846314 20 C 6.767749 4.572167 4.958222 13.449895 3.829258 21 C 6.074633 2.197278 1.320427 12.458165 3.520213 22 C 2.308910 6.449956 7.897876 7.754130 4.738843 23 C 7.344032 5.144964 5.023175 14.389973 4.310597 24 C 2.447436 6.825180 8.736499 5.378926 5.500126 25 C 6.502268 1.320401 1.351911 12.047986 4.057653 26 C 3.733360 7.962927 9.781455 4.820109 6.772083 27 C 2.818189 6.717674 8.812399 4.821393 5.579991 28 C 4.863642 8.856544 10.763739 3.501652 7.873692 29 C 4.199519 7.751441 9.888093 3.502529 6.870966 30 C 5.054204 8.765606 10.816708 2.586377 7.920923 31 C 6.446897 9.916404 11.992836 1.159385 9.239910 32 H 3.318487 4.918605 5.905947 10.903430 2.133194 33 H 3.005860 2.713999 4.196864 9.441309 2.149738 34 H 3.967124 3.295058 3.911308 11.014305 2.193989 35 H 2.723911 5.314277 7.082698 9.199329 2.808057 36 H 4.011809 5.450754 6.766581 10.952943 2.749578 37 H 3.221138 6.383589 7.831413 10.052878 3.485283 38 H 3.783606 2.023952 4.125050 9.695295 1.926942 39 H 5.189713 3.555155 4.896707 11.385673 2.706322 40 H 7.566467 5.763463 5.183456 15.002354 4.704786 41 H 7.498227 5.181106 5.599295 13.839551 4.699082 42 H 6.377509 3.221550 2.147886 13.017239 3.914276 43 H 3.348119 7.279095 8.621771 7.725363 5.746807 44 H 7.233336 2.096517 2.143750 12.294142 4.891554 45 H 4.093863 8.312083 9.965490 5.620250 7.048616 46 H 2.435369 6.021869 8.175415 5.638784 4.817312 47 H 5.827339 9.777622 11.616671 3.482228 8.843053 48 H 4.826258 7.940660 10.142460 3.483926 7.210624 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056799 0.000000 15 C 1.499975 2.873252 3.846982 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845995 4.482390 17 C 3.535980 3.650481 1.392163 3.571556 4.870062 18 C 3.659461 4.392112 5.858624 4.258249 2.213720 19 C 4.437389 4.369081 2.443070 4.857119 5.814403 20 C 4.710036 4.805338 2.431539 4.633009 6.124470 21 C 4.792800 2.523592 3.431249 5.994654 5.373555 22 C 3.902226 4.469658 6.135490 4.769065 2.429543 23 C 5.049240 5.067668 2.784220 5.160251 6.495630 24 C 4.918050 5.531531 6.989426 5.287759 3.573275 25 C 5.581919 3.463282 3.999575 6.491098 6.155238 26 C 6.147020 6.637402 8.274605 6.576710 4.716043 27 C 5.189021 5.829637 7.006427 5.292693 4.106067 28 C 7.332582 7.778757 9.374328 7.634703 5.959443 29 C 6.546997 7.099616 8.271500 6.555880 5.487785 30 C 7.508753 7.985260 9.377579 7.629871 6.286345 31 C 8.880341 9.313666 10.674644 8.927686 7.694921 32 H 1.090598 2.804994 2.629304 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165106 2.622157 34 H 2.715321 1.085590 2.893384 4.194099 3.009568 35 H 2.152047 4.156552 3.521488 1.086941 2.716864 36 H 2.163905 4.222395 2.681846 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217063 2.425610 2.680742 3.752824 3.734839 39 H 3.713656 3.897879 2.124422 3.553971 4.883448 40 H 5.155264 5.039739 3.415726 5.649814 6.464269 41 H 5.584781 5.718844 3.413953 5.321952 6.973251 42 H 4.943215 2.859524 3.755233 6.230416 5.512343 43 H 4.933971 5.326171 7.128819 5.814205 3.485579 44 H 6.436500 4.442904 4.781825 7.211748 7.010092 45 H 6.334673 6.778296 8.536351 6.903498 4.844101 46 H 4.532829 5.264369 6.169656 4.508776 3.696784 47 H 8.270932 8.662821 10.352200 8.616748 6.853837 48 H 7.006266 7.558065 8.525051 6.865002 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615371 6.742379 0.000000 19 C 1.380260 2.780153 7.969876 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407099 4.184575 6.827447 4.135669 4.806571 22 C 6.628386 7.217778 1.368491 7.981922 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882774 7.712201 1.466539 9.226662 9.080719 25 C 4.524158 4.141751 7.339672 5.119424 4.773078 26 C 9.087948 9.062168 2.503222 10.448882 10.429414 27 C 8.080625 7.490833 2.473507 9.369344 8.856321 28 C 10.278255 10.049337 3.768726 11.629363 11.426800 29 C 9.395730 8.652404 3.749720 10.665855 10.004946 30 C 10.421190 9.870816 4.258879 11.732911 11.239283 31 C 11.763425 11.084574 5.685850 13.059129 12.440960 32 H 2.761757 3.825389 4.306044 3.978371 4.790943 33 H 4.117380 4.453924 3.620406 5.440110 5.704634 34 H 2.948042 4.201841 4.640107 4.234936 5.203981 35 H 4.565087 3.785436 4.040204 5.581744 4.945738 36 H 3.392016 2.932278 5.317086 4.167085 3.785123 37 H 4.566455 4.565660 4.302529 5.519608 5.515047 38 H 3.951713 2.849642 4.889358 4.998426 4.158084 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634299 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347054 4.695037 7.056104 4.011885 5.209891 43 H 7.540482 8.249442 2.209884 8.885545 9.510644 44 H 5.392274 4.655803 8.078527 5.858977 5.169124 45 H 9.207784 9.451637 2.733431 10.575115 10.796478 46 H 7.322551 6.538675 2.658012 8.563325 7.889392 47 H 11.205108 11.073949 4.641720 12.566687 12.451501 48 H 9.735483 8.736755 4.614400 10.947516 10.051574 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762090 8.798594 0.000000 24 C 7.882252 2.532677 9.735017 0.000000 25 C 2.086167 7.653692 5.206245 8.108718 0.000000 26 C 8.907668 3.020789 11.032394 1.398810 9.207543 27 C 8.111587 3.764153 9.684040 1.398536 7.999661 28 C 9.985976 4.400316 12.127092 2.417286 10.082412 29 C 9.280422 4.943583 10.909309 2.417778 8.988278 30 C 10.159313 5.203887 12.076012 2.792551 9.986400 31 C 11.412363 6.607491 13.340257 4.219542 11.096570 32 H 4.768275 4.222756 4.825180 5.677405 5.909050 33 H 3.240022 3.777736 6.089207 4.646101 3.879407 34 H 2.643094 4.398645 5.188975 5.923343 4.126216 35 H 6.313818 4.841999 5.709847 4.819747 6.491897 36 H 5.974133 5.788547 4.302588 6.341001 6.424100 37 H 6.864548 4.693794 5.912116 5.331227 7.509907 38 H 3.744704 5.587971 5.046306 5.588228 3.223235 39 H 4.671389 7.182127 3.363702 7.315516 4.221506 40 H 4.585874 8.498541 2.156133 9.954786 5.815724 41 H 5.639047 9.353115 2.136565 9.739184 5.283293 42 H 1.077135 6.816068 4.893424 8.224512 3.142609 43 H 7.505034 1.076257 9.765652 2.938771 8.437268 44 H 3.126886 8.501765 5.732305 8.719299 1.077002 45 H 9.007656 2.723251 11.278544 2.156183 9.526584 46 H 7.524709 4.024163 8.780438 2.138874 7.309518 47 H 10.823540 5.059512 13.114781 3.397059 10.978015 48 H 9.645418 5.881636 11.057978 3.397750 9.138420 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697487 4.984165 6.802451 6.215352 7.030249 34 H 6.919448 6.431259 8.153829 7.742863 8.521842 35 H 6.168270 4.571762 7.093154 5.752102 6.919103 36 H 7.648421 6.265802 8.688129 7.493869 8.624598 37 H 6.513116 5.466331 7.587187 6.705853 7.675083 38 H 6.888420 5.279179 7.749990 6.355899 7.521746 39 H 8.694024 6.916221 9.573254 7.985609 9.262340 40 H 11.120174 10.203278 12.349190 11.527143 12.540364 41 H 11.113079 9.382167 12.035766 10.451013 11.738711 42 H 9.184619 8.609332 10.342394 9.833682 10.642328 43 H 2.912379 4.307193 4.245361 5.305697 5.284011 44 H 9.820992 8.469970 10.594114 9.350030 10.381512 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347469 3.321924 0.000000 34 H 9.891002 2.564456 1.773120 0.000000 35 H 8.154576 3.051489 4.236481 4.682868 0.000000 36 H 9.893348 2.504637 4.716480 4.516009 1.771004 37 H 8.972729 2.479603 4.892109 4.822745 1.768408 38 H 8.692949 4.021730 2.539356 3.480364 3.449259 39 H 10.407877 4.271548 4.487455 4.651989 3.446748 40 H 13.893082 4.515336 6.118427 4.701977 6.465961 41 H 12.875879 5.759321 6.552773 6.205845 5.491408 42 H 11.941707 4.685877 3.632959 2.541508 6.705525 43 H 6.617418 5.156686 4.593951 5.158961 5.900076 44 H 11.403810 6.843409 4.766233 5.174157 7.101235 45 H 4.570839 6.836194 5.865024 6.895700 6.652794 46 H 4.586158 5.541060 4.535033 5.966401 3.686358 47 H 2.666694 8.938642 7.669731 8.971547 8.119381 48 H 2.667234 8.011641 6.728026 8.300500 5.950335 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930618 4.789797 0.000000 39 H 3.049355 4.601055 2.388797 0.000000 40 H 4.991450 6.190282 5.969481 4.938538 0.000000 41 H 4.431852 6.197467 4.713956 2.494736 4.285381 42 H 6.209044 6.989444 4.556524 5.338174 4.226656 43 H 6.830717 5.667193 6.562995 8.233761 9.336179 44 H 7.100965 8.264488 3.740771 4.579032 6.583837 45 H 7.983040 6.760878 7.384981 9.195110 11.159211 46 H 5.409470 4.816061 4.413049 5.909741 9.447333 47 H 9.682695 8.515728 8.761879 10.623753 13.249891 48 H 7.714765 7.085857 6.473801 7.966051 11.864718 41 42 43 44 45 41 H 0.000000 42 H 6.128430 0.000000 43 H 10.391948 7.462616 0.000000 44 H 5.479772 4.155134 9.288920 0.000000 45 H 11.553199 9.164770 2.250782 10.217471 0.000000 46 H 8.368608 8.082484 4.773567 7.752374 4.281213 47 H 13.082169 11.134997 4.694802 11.497455 2.449592 48 H 10.391740 10.284675 6.323478 9.390890 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897532 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1206109043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0807883215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3458 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3324 2786. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000617 -0.000003301 -0.000002083 2 9 0.000000347 -0.000003617 -0.000000896 3 9 0.000000256 -0.000000242 -0.000000771 4 8 -0.000000254 0.000001479 0.000000622 5 7 -0.000000418 -0.000001835 0.000002886 6 7 0.000000424 0.000000258 -0.000001387 7 7 -0.000001183 -0.000000301 0.000003891 8 7 -0.000001021 -0.000002232 0.000005151 9 7 -0.000000477 0.000005351 0.000000775 10 6 0.000000054 -0.000000314 -0.000000051 11 6 0.000000515 -0.000000691 -0.000001957 12 6 -0.000000190 -0.000001904 0.000001408 13 6 0.000000139 -0.000000282 -0.000000300 14 6 0.000000731 0.000000991 -0.000003261 15 6 0.000000462 -0.000001138 -0.000001745 16 6 0.000000176 -0.000001959 -0.000000641 17 6 -0.000000125 0.000001335 -0.000000055 18 6 0.000000321 -0.000000554 -0.000001230 19 6 0.000000263 -0.000001957 -0.000000922 20 6 -0.000000018 0.000001367 -0.000000098 21 6 -0.000000987 -0.000003173 0.000003737 22 6 0.000000567 -0.000002577 -0.000001724 23 6 0.000000170 -0.000000251 -0.000000691 24 6 0.000000192 0.000000645 -0.000000837 25 6 -0.000001183 -0.000000745 0.000005350 26 6 0.000000165 -0.000000037 -0.000000940 27 6 -0.000000023 0.000002569 -0.000000412 28 6 0.000000003 0.000001110 -0.000000301 29 6 -0.000000314 0.000003780 -0.000000071 30 6 -0.000000209 0.000003083 -0.000000003 31 6 0.000000062 0.000004373 0.000000223 32 1 0.000000686 -0.000001949 -0.000002517 33 1 -0.000000329 -0.000001679 0.000001711 34 1 -0.000000063 -0.000003383 0.000000777 35 1 0.000000577 0.000002307 -0.000002720 36 1 0.000000768 0.000001338 -0.000003376 37 1 0.000001094 0.000000745 -0.000004625 38 1 -0.000000545 0.000001448 0.000001942 39 1 -0.000000182 0.000002613 0.000000389 40 1 0.000000439 -0.000003259 -0.000001235 41 1 -0.000000117 0.000002684 0.000000066 42 1 -0.000000595 -0.000004528 0.000003142 43 1 0.000000524 -0.000003454 -0.000001680 44 1 -0.000001562 0.000000357 0.000006365 45 1 0.000000379 -0.000001496 -0.000001280 46 1 -0.000000006 0.000003101 -0.000000406 47 1 0.000000146 0.000000645 -0.000000517 48 1 -0.000000277 0.000005282 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006365 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000055 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= 1.64D-11 DEPred=-8.11D-12 R=-2.02D+00 Trust test=-2.02D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-5.80943780D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53145 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49525 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64339 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 -0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92432 0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 -0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 -0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 -0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A79 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A80 2.09160 -0.00000 0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 -0.00000 0.00000 -0.00000 -0.00000 0.00555 D2 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13680 0.00000 0.00000 -0.00000 -0.00000 3.13680 D5 -2.88293 -0.00000 0.00000 -0.00001 -0.00001 -2.88294 D6 -0.80604 0.00000 0.00000 -0.00001 -0.00001 -0.80605 D7 1.31714 -0.00000 0.00000 -0.00001 -0.00001 1.31713 D8 3.02620 0.00000 0.00000 0.00001 0.00001 3.02621 D9 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D10 -1.01322 0.00000 0.00000 0.00001 0.00001 -1.01321 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0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.757705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573193 2.602387 2 9 0 -3.555964 -0.942239 1.735052 3 9 0 -6.925349 -0.954847 -1.503784 4 8 0 -0.782274 0.312662 -1.216050 5 7 0 -2.180263 1.986193 0.808025 6 7 0 1.562381 -1.045281 0.237842 7 7 0 -1.971435 2.726854 -0.301261 8 7 0 -3.793142 3.458446 0.801927 9 7 0 8.655565 0.780458 -1.744281 10 6 0 -1.502346 -0.185911 -0.116576 11 6 0 -0.864625 -1.548219 0.272387 12 6 0 -1.373787 0.812789 1.053160 13 6 0 -2.968286 -0.396088 -0.486351 14 6 0 -0.773476 -2.475667 -0.936038 15 6 0 0.490708 -1.367178 0.889008 16 6 0 -3.929219 -0.766686 0.446888 17 6 0 -3.407854 -0.222495 -1.795840 18 6 0 2.654871 -0.936553 1.066532 19 6 0 -5.260997 -0.960841 0.140639 20 6 0 -4.735433 -0.407306 -2.156516 21 6 0 -3.275383 2.425758 1.441463 22 6 0 2.395058 -1.186000 2.386774 23 6 0 -5.638984 -0.773564 -1.176833 24 6 0 3.951073 -0.572954 0.484816 25 6 0 -2.963664 3.596880 -0.256593 26 6 0 5.120251 -0.544705 1.252209 27 6 0 4.025829 -0.245064 -0.872683 28 6 0 6.330426 -0.196278 0.684976 29 6 0 5.231495 0.104062 -1.451111 30 6 0 6.392590 0.130832 -0.673637 31 6 0 7.641056 0.489418 -1.264445 32 1 0 -1.520562 -1.988219 1.024418 33 1 0 -0.330036 1.111102 1.134352 34 1 0 -1.696937 0.379139 1.994451 35 1 0 -0.096417 -2.052528 -1.673592 36 1 0 -1.753608 -2.609453 -1.390736 37 1 0 -0.395715 -3.450322 -0.632506 38 1 0 -1.018355 1.250841 -1.305945 39 1 0 -2.679198 0.058471 -2.541338 40 1 0 -5.972369 -1.243616 0.900862 41 1 0 -5.069657 -0.271772 -3.174076 42 1 0 -3.644127 1.973933 2.347059 43 1 0 3.069482 -1.163998 3.225224 44 1 0 -3.084410 4.355379 -1.011598 45 1 0 5.089827 -0.802557 2.301309 46 1 0 3.122171 -0.267582 -1.463119 47 1 0 7.229049 -0.178223 1.284234 48 1 0 5.281132 0.356939 -2.500304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720031 4.673647 0.000000 4 O 4.523478 4.239945 6.279072 0.000000 5 N 4.942825 3.365656 6.042352 2.975224 0.000000 6 N 2.557727 5.333826 8.665044 3.074934 4.849982 7 N 5.855513 4.485482 6.288262 2.842405 1.350076 8 N 7.009359 4.504776 5.882532 4.799325 2.183792 9 N 9.330046 12.813855 15.679095 9.464178 11.197466 10 C 3.789018 2.866689 5.650183 1.405675 2.456113 11 C 2.830615 3.122483 6.343442 2.384346 3.809183 12 C 3.545658 2.882186 6.362574 2.397776 1.444774 13 C 4.969490 2.361838 4.123801 2.411106 2.823411 14 C 3.953872 4.150706 6.362450 2.802368 4.992895 15 C 1.743993 4.155949 7.803420 2.978861 4.287859 16 C 5.207841 1.352592 3.580129 3.719357 3.281403 17 C 6.196309 3.606545 3.604776 2.741572 3.628415 18 C 2.534032 6.246713 9.919046 4.310996 5.655775 19 C 6.517452 2.334446 2.339707 4.849884 4.315245 20 C 7.349437 4.101414 2.349807 4.126778 4.587617 21 C 5.786428 3.392392 5.781455 4.212261 1.339309 22 C 1.710950 5.991563 10.102469 5.032074 5.786953 23 C 7.459576 3.584201 1.339588 4.976852 4.849605 24 C 3.972343 7.619387 11.063314 5.107038 6.651840 25 C 6.974173 4.992101 6.161871 4.057721 2.083613 26 C 4.695259 8.698728 12.363665 6.455012 7.739526 27 C 4.961882 8.047976 10.992288 4.852506 6.805797 28 C 6.066074 9.969946 13.456659 7.379934 8.786931 29 C 6.276552 9.405627 12.202989 6.021976 7.973724 30 C 6.749781 10.292084 13.387881 7.197635 8.895589 31 C 8.172932 11.679892 14.639787 8.425324 10.148585 32 H 2.789927 2.396233 6.055691 3.295273 4.034598 33 H 3.242053 3.870873 7.397706 2.523175 2.072586 34 H 3.183088 2.295498 6.430666 3.338913 2.055196 35 H 4.383783 4.981973 6.918674 2.504769 5.178040 36 H 4.821766 3.974750 5.431152 3.084277 5.112392 37 H 3.909435 4.677925 7.044335 3.827533 5.900461 38 H 5.133307 4.527330 6.308469 0.971594 2.521833 39 H 6.389700 4.478577 4.486996 2.327944 3.896573 40 H 6.934933 2.574046 2.602669 5.817251 4.982002 41 H 8.297132 5.180765 2.588447 4.749429 5.413329 42 H 5.647106 2.981004 5.845781 4.862691 2.124070 43 H 2.443400 6.794580 11.059110 6.061474 6.582278 44 H 7.928058 5.985918 6.572181 4.656736 3.121146 45 H 4.425355 8.665440 12.604221 6.935207 7.928508 46 H 4.888331 7.435115 10.071079 3.955049 6.193012 47 H 6.764523 10.821435 14.447255 8.406764 9.666780 48 H 7.096621 9.885361 12.317143 6.198077 8.322976 6 7 8 9 10 6 N 0.000000 7 N 5.196873 0.000000 8 N 7.020212 2.251859 0.000000 9 N 7.587846 10.899720 12.985573 0.000000 10 C 3.202605 2.956070 4.401447 10.332786 0.000000 11 C 2.478810 4.453128 5.824373 10.006184 1.553662 12 C 3.569068 2.419770 3.593870 10.412234 1.543442 13 C 4.633880 3.283403 4.146985 11.750768 1.526396 14 C 2.979970 5.376270 6.881323 10.008118 2.538849 15 C 1.294650 4.923412 6.453340 8.843724 2.525640 16 C 5.502634 4.073998 4.242206 12.867465 2.558222 17 C 5.432869 3.604958 4.521744 12.105150 2.540123 18 C 1.375530 6.057567 7.807875 6.845226 4.386988 19 C 6.824592 4.961410 4.703404 14.151175 3.846314 20 C 6.767748 4.572156 4.958260 13.449890 3.829258 21 C 6.074600 2.197277 1.320427 12.458070 3.520221 22 C 2.308910 6.449979 7.897876 7.754129 4.738851 23 C 7.344030 5.144946 5.023200 14.389966 4.310597 24 C 2.447435 6.825156 8.736453 5.378926 5.500114 25 C 6.502246 1.320401 1.351911 12.047901 4.057654 26 C 3.733358 7.962938 9.781440 4.820109 6.772083 27 C 2.818190 6.717589 8.812299 4.821393 5.579957 28 C 4.863640 8.856538 10.763704 3.501653 7.873685 29 C 4.199519 7.751348 9.887980 3.502530 6.870931 30 C 5.054203 8.765553 10.816628 2.586377 7.920901 31 C 6.446896 9.916342 11.992744 1.159385 9.239886 32 H 3.318489 4.918600 5.905954 10.903432 2.133194 33 H 3.005821 2.714006 4.196860 9.441233 2.149738 34 H 3.967089 3.295058 3.911307 11.014239 2.193988 35 H 2.723920 5.314271 7.082712 9.199348 2.808059 36 H 4.011817 5.450741 6.766600 10.952962 2.749577 37 H 3.221159 6.383583 7.831424 10.052920 3.485284 38 H 3.783602 2.023948 4.125056 9.695263 1.926940 39 H 5.189711 3.555157 4.896746 11.385667 2.706321 40 H 7.566464 5.763437 5.183455 15.002337 4.704787 41 H 7.498227 5.181100 5.599341 13.839553 4.699082 42 H 6.377474 3.221550 2.147887 13.017138 3.914287 43 H 3.348119 7.279126 8.621773 7.725362 5.746817 44 H 7.233318 2.096517 2.143750 12.294059 4.891554 45 H 4.093860 8.312132 9.965512 5.620251 7.048629 46 H 2.435370 6.021742 8.175284 5.638785 4.817261 47 H 5.827337 9.777637 11.616656 3.482229 8.843054 48 H 4.826259 7.940530 10.142314 3.483926 7.210577 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056806 0.000000 15 C 1.499975 2.873246 3.846981 2.481472 0.000000 16 C 3.167488 3.064725 1.389845 3.846013 4.482389 17 C 3.535975 3.650485 1.392163 3.571553 4.870061 18 C 3.659461 4.392091 5.858621 4.258253 2.213720 19 C 4.437393 4.369080 2.443070 4.857137 5.814402 20 C 4.710032 4.805342 2.431540 4.633010 6.124468 21 C 4.792805 2.523592 3.431266 5.994666 5.373547 22 C 3.902226 4.469662 6.135493 4.769060 2.429543 23 C 5.049240 5.067671 2.784220 5.160262 6.495629 24 C 4.918050 5.531494 6.989418 5.287769 3.573274 25 C 5.581920 3.463283 3.999575 6.491101 6.155238 26 C 6.147019 6.637390 8.274606 6.576706 4.716042 27 C 5.189021 5.829561 7.006405 5.292725 4.106066 28 C 7.332580 7.778732 9.374325 7.634705 5.959442 29 C 6.546997 7.099537 8.271476 6.555912 5.487784 30 C 7.508752 7.985206 9.377565 7.629888 6.286344 31 C 8.880340 9.313606 10.674628 8.927706 7.694920 32 H 1.090598 2.804998 2.629299 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165101 2.622152 34 H 2.715319 1.085590 2.893386 4.194099 3.009554 35 H 2.152047 4.156548 3.521500 1.086941 2.716863 36 H 2.163905 4.222396 2.681854 1.088718 3.431826 37 H 2.157940 4.687453 3.995977 1.088480 2.727681 38 H 3.217064 2.425613 2.680734 3.752820 3.734851 39 H 3.713648 3.897885 2.124422 3.553959 4.883447 40 H 5.155270 5.039737 3.415726 5.649836 6.464268 41 H 5.584775 5.718850 3.413953 5.321948 6.973250 42 H 4.943222 2.859523 3.755259 6.230434 5.512331 43 H 4.933971 5.326180 7.128823 5.814199 3.485580 44 H 6.436500 4.442905 4.781820 7.211749 7.010095 45 H 6.334669 6.778313 8.536360 6.903480 4.844098 46 H 4.532831 5.264266 6.169623 4.508826 3.696784 47 H 8.270930 8.662811 10.352201 8.616743 6.853836 48 H 7.006267 7.557966 8.525019 6.865046 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615365 6.742380 0.000000 19 C 1.380260 2.780153 7.969871 0.000000 20 C 2.748972 1.388059 8.079897 2.420648 0.000000 21 C 3.407107 4.184606 6.827417 4.135681 4.806605 22 C 6.628383 7.217783 1.368491 7.981917 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882764 7.712199 1.466539 9.226654 9.080719 25 C 4.524145 4.141764 7.339660 5.119410 4.773089 26 C 9.087944 9.062174 2.503222 10.448879 10.429420 27 C 8.080603 7.490819 2.473507 9.369328 8.856312 28 C 10.278247 10.049340 3.768726 11.629357 11.426804 29 C 9.395706 8.652389 3.749720 10.665837 10.004937 30 C 10.421174 9.870810 4.258878 11.732898 11.239280 31 C 11.763406 11.084566 5.685850 13.059115 12.440956 32 H 2.761759 3.825377 4.306044 3.978370 4.790931 33 H 4.117378 4.453927 3.620382 5.440109 5.704638 34 H 2.948042 4.201846 4.640077 4.234937 5.203987 35 H 4.565106 3.785443 4.040206 5.581765 4.945749 36 H 3.392040 2.932271 5.317090 4.167110 3.785122 37 H 4.566470 4.565654 4.302539 5.519623 5.515044 38 H 3.951704 2.849635 4.889368 4.998415 4.158076 39 H 3.342594 1.079652 6.516064 3.859752 2.143161 40 H 2.146629 3.858968 8.634292 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347076 4.695075 7.056065 4.011914 5.209936 43 H 7.540479 8.249448 2.209884 8.885540 9.510647 44 H 5.392257 4.655812 8.078522 5.858958 5.169129 45 H 9.207788 9.451650 2.733430 10.575117 10.796488 46 H 7.322522 6.538651 2.658011 8.563302 7.889376 47 H 11.205105 11.073957 4.641720 12.566685 12.451509 48 H 9.735453 8.736732 4.614400 10.947494 10.051559 21 22 23 24 25 21 C 0.000000 22 C 6.789132 0.000000 23 C 4.762115 8.798592 0.000000 24 C 7.882202 2.532677 9.735014 0.000000 25 C 2.086167 7.653707 5.206242 8.108686 0.000000 26 C 8.907645 3.020791 11.032396 1.398810 9.207546 27 C 8.111490 3.764151 9.684030 1.398536 7.999569 28 C 9.985936 4.400317 12.127092 2.417286 10.082396 29 C 9.280315 4.943582 10.909298 2.417778 8.988175 30 C 10.159234 5.203886 12.076006 2.792550 9.986336 31 C 11.412274 6.607490 13.340250 4.219541 11.096494 32 H 4.768282 4.222754 4.825172 5.677405 5.909049 33 H 3.240016 3.777748 6.089208 4.646056 3.879409 34 H 2.643092 4.398636 5.188979 5.923301 4.126215 35 H 6.313829 4.841993 5.709865 4.819755 6.491902 36 H 5.974153 5.788543 4.302603 6.341010 6.424102 37 H 6.864558 4.693786 5.912123 5.331249 7.509909 38 H 3.744710 5.588001 5.046295 5.588225 3.223238 39 H 4.671423 7.182136 3.363702 7.315517 4.221530 40 H 4.585878 8.498535 2.156133 9.954777 5.815704 41 H 5.639085 9.353119 2.136565 9.739187 5.283311 42 H 1.077135 6.816048 4.893465 8.224454 3.142609 43 H 7.505029 1.076257 9.765650 2.938770 8.437290 44 H 3.126887 8.501787 5.732296 8.719274 1.077002 45 H 9.007669 2.723254 11.278550 2.156183 9.526627 46 H 7.524584 4.024159 8.780422 2.138874 7.309388 47 H 10.823518 5.059514 13.114784 3.397059 10.978021 48 H 9.645284 5.881634 11.057963 3.397750 9.138277 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382063 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115557 8.060043 7.489738 8.366107 33 H 5.697475 4.984069 6.802422 6.215254 7.030182 34 H 6.919427 6.431185 8.153796 7.742786 8.521784 35 H 6.168263 4.571794 7.093153 5.752133 6.919118 36 H 7.648417 6.265829 8.688129 7.493896 8.624612 37 H 6.513113 5.466390 7.587195 6.705912 7.675119 38 H 6.888441 5.279133 7.750000 6.355848 7.521724 39 H 8.694034 6.916208 9.573261 7.985596 9.262337 40 H 11.120168 10.203261 12.349182 11.527124 12.540350 41 H 11.113087 9.382163 12.035774 10.451009 11.738713 42 H 9.184583 8.609234 10.342342 9.833575 10.642242 43 H 2.912382 4.307189 4.245362 5.305694 5.284009 44 H 9.821003 8.469880 10.594106 9.349928 10.381452 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140646 3.862302 1.080259 3.398826 2.151380 48 H 3.862668 2.141809 3.398982 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347397 3.321931 0.000000 34 H 9.890939 2.564461 1.773120 0.000000 35 H 8.154593 3.051489 4.236470 4.682863 0.000000 36 H 9.893365 2.504638 4.716477 4.516015 1.771004 37 H 8.972769 2.479602 4.892105 4.822744 1.768409 38 H 8.692922 4.021730 2.539361 3.480366 3.449258 39 H 10.407873 4.271534 4.487459 4.651994 3.446746 40 H 13.893067 4.515339 6.118425 4.701977 6.465985 41 H 12.875881 5.759307 6.552777 6.205851 5.491416 42 H 11.941613 4.685889 3.632951 2.541505 6.705540 43 H 6.617417 5.156684 4.593969 5.158956 5.900069 44 H 11.403736 6.843407 4.766236 5.174156 7.101240 45 H 4.570839 6.836190 5.865049 6.895704 6.652773 46 H 4.586158 5.541065 4.534904 5.966308 3.686413 47 H 2.666695 8.938640 7.669720 8.971527 8.119373 48 H 2.667235 8.011647 6.727905 8.300407 5.950380 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930605 4.789795 0.000000 39 H 3.049332 4.601040 2.388795 0.000000 40 H 4.991481 6.190303 5.969470 4.938538 0.000000 41 H 4.431843 6.197459 4.713948 2.494737 4.285381 42 H 6.209074 6.989459 4.556531 5.338212 4.226678 43 H 6.830712 5.667182 6.563029 8.233772 9.336170 44 H 7.100963 8.264488 3.740773 4.579052 6.583810 45 H 7.983023 6.760850 7.385026 9.195126 11.159210 46 H 5.409511 4.816147 4.412965 5.909716 9.447312 47 H 9.682689 8.515724 8.761902 10.623765 13.249886 48 H 7.714803 7.085937 6.473723 7.966029 11.864695 41 42 43 44 45 41 H 0.000000 42 H 6.128478 0.000000 43 H 10.391953 7.462596 0.000000 44 H 5.479785 4.155135 9.288949 0.000000 45 H 11.553211 9.164767 2.250790 10.217524 0.000000 46 H 8.368598 8.082365 4.773562 7.752244 4.281213 47 H 13.082180 11.134960 4.694805 11.497471 2.449593 48 H 10.391731 10.284544 6.323474 9.390743 4.943330 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897522 0.0621768 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1213893441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0815667738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3316 2794. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000678 -0.000003472 -0.000002052 2 9 0.000000475 -0.000003615 -0.000001061 3 9 0.000000086 -0.000000267 -0.000000852 4 8 -0.000000145 0.000001303 0.000000601 5 7 -0.000001072 -0.000001880 0.000003362 6 7 0.000000157 0.000000085 -0.000001356 7 7 -0.000000652 -0.000000108 0.000004190 8 7 -0.000001331 -0.000002715 0.000005179 9 7 -0.000000387 0.000005279 0.000000721 10 6 -0.000000070 -0.000000456 0.000000008 11 6 0.000000510 -0.000000651 -0.000001979 12 6 -0.000000315 -0.000002082 0.000001201 13 6 0.000000006 -0.000000410 -0.000000135 14 6 0.000000765 0.000001147 -0.000003204 15 6 0.000000527 -0.000000953 -0.000001922 16 6 0.000000411 -0.000001898 -0.000000849 17 6 0.000000031 0.000001346 0.000000134 18 6 0.000000433 -0.000000613 -0.000001456 19 6 0.000000236 -0.000002000 -0.000000936 20 6 -0.000000013 0.000001436 -0.000000235 21 6 -0.000000484 -0.000002928 0.000003551 22 6 0.000000385 -0.000002407 -0.000001534 23 6 0.000000220 -0.000000308 -0.000000390 24 6 0.000000149 0.000000662 -0.000000981 25 6 -0.000001374 -0.000000510 0.000005255 26 6 0.000000233 0.000000016 -0.000000914 27 6 -0.000000002 0.000002534 -0.000000315 28 6 0.000000156 0.000001253 -0.000000694 29 6 0.000000011 0.000003772 0.000000041 30 6 -0.000000122 0.000003038 -0.000000025 31 6 -0.000000382 0.000004385 0.000000464 32 1 0.000000700 -0.000001917 -0.000002550 33 1 -0.000000345 -0.000001710 0.000001656 34 1 -0.000000045 -0.000003251 0.000000774 35 1 0.000000533 0.000002256 -0.000002666 36 1 0.000000743 0.000001325 -0.000003404 37 1 0.000001100 0.000000727 -0.000004628 38 1 -0.000000478 0.000001536 0.000001915 39 1 -0.000000210 0.000002618 0.000000350 40 1 0.000000459 -0.000003269 -0.000001266 41 1 -0.000000135 0.000002700 0.000000030 42 1 -0.000000501 -0.000004399 0.000003000 43 1 0.000000556 -0.000003433 -0.000001589 44 1 -0.000001567 0.000000371 0.000006352 45 1 0.000000360 -0.000001471 -0.000001227 46 1 -0.000000062 0.000003057 -0.000000413 47 1 0.000000067 0.000000661 -0.000000530 48 1 -0.000000295 0.000005214 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006352 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000078 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 2.55D-11 DEPred=-2.76D-11 R=-9.23D-01 Trust test=-9.23D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-9.15243011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850071D-03 Quartic linear search produced a step of -0.74321. Iteration 1 RMS(Cart)= 0.00003653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 0.00000 3.29567 R2 3.23323 0.00000 -0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53145 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 -0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 -0.00000 0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 -0.00000 -0.00000 -0.00000 2.49520 R13 2.49525 -0.00000 -0.00000 0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 -0.00000 0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 -0.00000 0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 -0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 -0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 -0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 -0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 -0.00000 0.00000 2.77136 R34 2.61417 -0.00000 -0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 -0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 -0.00000 0.00000 2.61188 R37 2.04012 0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 -0.00000 0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 -0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 0.00000 2.64337 R41 2.64285 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 -0.00000 0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 -0.00000 -0.00000 -0.00000 2.04031 R47 2.64339 -0.00000 -0.00000 0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 -0.00000 0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 -0.00000 0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 -0.00000 0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 -0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.055351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573162 2.602389 2 9 0 -3.555967 -0.942272 1.735042 3 9 0 -6.925340 -0.954857 -1.503807 4 8 0 -0.782273 0.312688 -1.216032 5 7 0 -2.180283 1.986193 0.808050 6 7 0 1.562386 -1.045277 0.237839 7 7 0 -1.971442 2.726872 -0.301223 8 7 0 -3.793182 3.458425 0.801937 9 7 0 8.655584 0.780400 -1.744299 10 6 0 -1.502349 -0.185899 -0.116567 11 6 0 -0.864621 -1.548207 0.272387 12 6 0 -1.373803 0.812791 1.053179 13 6 0 -2.968285 -0.396082 -0.486351 14 6 0 -0.773469 -2.475646 -0.936045 15 6 0 0.490712 -1.367164 0.889007 16 6 0 -3.929219 -0.766703 0.446879 17 6 0 -3.407850 -0.222471 -1.795839 18 6 0 2.654876 -0.936541 1.066528 19 6 0 -5.260994 -0.960865 0.140622 20 6 0 -4.735427 -0.407288 -2.156521 21 6 0 -3.275422 2.425736 1.441471 22 6 0 2.395061 -1.185973 2.386773 23 6 0 -5.638978 -0.773569 -1.176847 24 6 0 3.951080 -0.572954 0.484810 25 6 0 -2.963683 3.596884 -0.256564 26 6 0 5.120251 -0.544659 1.252214 27 6 0 4.025848 -0.245123 -0.872702 28 6 0 6.330428 -0.196247 0.684977 29 6 0 5.231517 0.103988 -1.451134 30 6 0 6.392604 0.130803 -0.673650 31 6 0 7.641072 0.489374 -1.264461 32 1 0 -1.520554 -1.988216 1.024416 33 1 0 -0.330055 1.111109 1.134380 34 1 0 -1.696956 0.379132 1.994465 35 1 0 -0.096417 -2.052497 -1.673599 36 1 0 -1.753602 -2.609436 -1.390740 37 1 0 -0.395700 -3.450301 -0.632521 38 1 0 -1.018352 1.250868 -1.305915 39 1 0 -2.679194 0.058512 -2.541330 40 1 0 -5.972366 -1.243657 0.900839 41 1 0 -5.069648 -0.271739 -3.174080 42 1 0 -3.644178 1.973895 2.347054 43 1 0 3.069484 -1.163967 3.225224 44 1 0 -3.084423 4.355392 -1.011561 45 1 0 5.089818 -0.802461 2.301325 46 1 0 3.122196 -0.267675 -1.463147 47 1 0 7.229045 -0.178156 1.284244 48 1 0 5.281162 0.356818 -2.500338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523462 4.239945 6.279073 0.000000 5 N 4.942808 3.365669 6.042353 2.975224 0.000000 6 N 2.557727 5.333832 8.665045 3.074936 4.850002 7 N 5.855489 4.485500 6.288279 2.842408 1.350076 8 N 7.009347 4.504785 5.882511 4.799316 2.183792 9 N 9.330047 12.813874 15.679099 9.464194 11.197519 10 C 3.789008 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122476 6.343441 2.384345 3.809185 12 C 3.545642 2.882190 6.362572 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823412 14 C 3.953880 4.150691 6.362442 2.802370 4.992895 15 C 1.743993 4.155949 7.803421 2.978856 4.287863 16 C 5.207839 1.352592 3.580129 3.719357 3.281410 17 C 6.196306 3.606545 3.604776 2.741573 3.628409 18 C 2.534032 6.246720 9.919048 4.310992 5.655789 19 C 6.517453 2.334446 2.339707 4.849885 4.315251 20 C 7.349436 4.101414 2.349807 4.126779 4.587613 21 C 5.786419 3.392398 5.781433 4.212254 1.339309 22 C 1.710950 5.991567 10.102470 5.032061 5.786949 23 C 7.459577 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619398 11.063316 5.107040 6.651867 25 C 6.974153 4.992117 6.161874 4.057717 2.083613 26 C 4.695259 8.698733 12.363664 6.455003 7.739528 27 C 4.961884 8.047997 10.992295 4.852531 6.805862 28 C 6.066074 9.969954 13.456659 7.379930 8.786944 29 C 6.276553 9.405650 12.202996 6.022002 7.973794 30 C 6.749781 10.292101 13.387885 7.197647 8.895633 31 C 8.172932 11.679910 14.639791 8.425338 10.148635 32 H 2.789929 2.396224 6.055696 3.295273 4.034598 33 H 3.242028 3.870875 7.397705 2.523175 2.072585 34 H 3.183079 2.295502 6.430664 3.338914 2.055196 35 H 4.383791 4.981959 6.918659 2.504769 5.178040 36 H 4.821772 3.974729 5.431141 3.084285 5.112391 37 H 3.909450 4.677911 7.044330 3.827533 5.900462 38 H 5.133283 4.527336 6.308479 0.971594 2.521831 39 H 6.389696 4.478577 4.486996 2.327945 3.896563 40 H 6.934935 2.574046 2.602669 5.817251 4.982011 41 H 8.297132 5.180765 2.588447 4.749430 5.413321 42 H 5.647105 2.981001 5.845746 4.862683 2.124070 43 H 2.443399 6.794585 11.059113 6.061460 6.582271 44 H 7.928036 5.985935 6.572191 4.656732 3.121146 45 H 4.425354 8.665438 12.604217 6.935187 7.928482 46 H 4.888334 7.435143 10.071090 3.955094 6.193104 47 H 6.764522 10.821440 14.447253 8.406755 9.666779 48 H 7.096623 9.885389 12.317153 6.198116 8.323067 6 7 8 9 10 6 N 0.000000 7 N 5.196887 0.000000 8 N 7.020231 2.251859 0.000000 9 N 7.587847 10.899766 12.985642 0.000000 10 C 3.202614 2.956076 4.401439 10.332805 0.000000 11 C 2.478810 4.453132 5.824368 10.006185 1.553662 12 C 3.569089 2.419770 3.593870 10.412278 1.543442 13 C 4.633885 3.283414 4.146971 11.750782 1.526396 14 C 2.979963 5.376275 6.881312 10.008104 2.538848 15 C 1.294650 4.923411 6.453343 8.843725 2.525640 16 C 5.502638 4.074016 4.242202 12.867480 2.558222 17 C 5.432872 3.604965 4.521716 12.105158 2.540123 18 C 1.375531 6.057570 7.807893 6.845227 4.386992 19 C 6.824595 4.961430 4.703396 14.151187 3.846314 20 C 6.767750 4.572166 4.958230 13.449896 3.829258 21 C 6.074623 2.197278 1.320427 12.458136 3.520214 22 C 2.308910 6.449963 7.897879 7.754130 4.738847 23 C 7.344032 5.144961 5.023179 14.389973 4.310597 24 C 2.447436 6.825172 8.736486 5.378927 5.500123 25 C 6.502260 1.320401 1.351911 12.047958 4.057653 26 C 3.733360 7.962925 9.781447 4.820109 6.772082 27 C 2.818189 6.717651 8.812373 4.821393 5.579983 28 C 4.863641 8.856537 10.763725 3.501653 7.873689 29 C 4.199519 7.751415 9.888062 3.502530 6.870958 30 C 5.054204 8.765588 10.816684 2.586377 7.920917 31 C 6.446897 9.916383 11.992807 1.159385 9.239903 32 H 3.318488 4.918605 5.905949 10.903431 2.133194 33 H 3.005847 2.714000 4.196863 9.441285 2.149738 34 H 3.967113 3.295058 3.911308 11.014284 2.193989 35 H 2.723915 5.314273 7.082698 9.199338 2.808057 36 H 4.011813 5.450751 6.766585 10.952951 2.749578 37 H 3.221144 6.383587 7.831415 10.052891 3.485283 38 H 3.783604 2.023950 4.125049 9.695285 1.926941 39 H 5.189713 3.555156 4.896714 11.385674 2.706321 40 H 7.566467 5.763458 5.183455 15.002349 4.704787 41 H 7.498228 5.181106 5.599304 13.839554 4.699082 42 H 6.377499 3.221550 2.147887 13.017209 3.914277 43 H 3.348119 7.279106 8.621775 7.725363 5.746811 44 H 7.233329 2.096517 2.143750 12.294114 4.891554 45 H 4.093863 8.312090 9.965490 5.620250 7.048618 46 H 2.435369 6.021837 8.175382 5.638785 4.817300 47 H 5.827339 9.777619 11.616661 3.482229 8.843052 48 H 4.826259 7.940625 10.142421 3.483926 7.210612 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056800 0.000000 15 C 1.499975 2.873250 3.846982 2.481472 0.000000 16 C 3.167484 3.064727 1.389845 3.846001 4.482389 17 C 3.535979 3.650482 1.392163 3.571555 4.870062 18 C 3.659461 4.392106 5.858624 4.258250 2.213720 19 C 4.437390 4.369081 2.443070 4.857124 5.814403 20 C 4.710035 4.805339 2.431539 4.633009 6.124470 21 C 4.792801 2.523592 3.431251 5.994655 5.373552 22 C 3.902226 4.469660 6.135491 4.769063 2.429543 23 C 5.049240 5.067669 2.784220 5.160254 6.495629 24 C 4.918050 5.531520 6.989424 5.287762 3.573275 25 C 5.581919 3.463282 3.999575 6.491098 6.155237 26 C 6.147020 6.637395 8.274605 6.576711 4.716043 27 C 5.189022 5.829617 7.006422 5.292702 4.106067 28 C 7.332582 7.778747 9.374327 7.634706 5.959443 29 C 6.546997 7.099594 8.271495 6.555890 5.487785 30 C 7.508753 7.985243 9.377576 7.629878 6.286345 31 C 8.880341 9.313647 10.674641 8.927694 7.694921 32 H 1.090598 2.804996 2.629302 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165104 2.622156 34 H 2.715321 1.085590 2.893386 4.194100 3.009564 35 H 2.152047 4.156550 3.521491 1.086941 2.716864 36 H 2.163905 4.222396 2.681849 1.088718 3.431826 37 H 2.157940 4.687454 3.995975 1.088480 2.727679 38 H 3.217063 2.425610 2.680741 3.752823 3.734842 39 H 3.713654 3.897881 2.124422 3.553967 4.883448 40 H 5.155266 5.039739 3.415726 5.649821 6.464269 41 H 5.584779 5.718846 3.413953 5.321951 6.973251 42 H 4.943216 2.859524 3.755237 6.230419 5.512339 43 H 4.933971 5.326175 7.128821 5.814203 3.485579 44 H 6.436500 4.442904 4.781824 7.211747 7.010092 45 H 6.334672 6.778296 8.536352 6.903496 4.844100 46 H 4.532830 5.264343 6.169650 4.508789 3.696784 47 H 8.270932 8.662814 10.352199 8.616750 6.853837 48 H 7.006267 7.558039 8.525044 6.865015 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742380 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407099 4.184580 6.827439 4.135670 4.806577 22 C 6.628385 7.217780 1.368491 7.981920 8.490685 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882771 7.712201 1.466539 9.226660 9.080720 25 C 4.524155 4.141754 7.339668 5.119421 4.773081 26 C 9.087946 9.062170 2.503222 10.448881 10.429416 27 C 8.080620 7.490832 2.473507 9.369341 8.856321 28 C 10.278252 10.049338 3.768726 11.629361 11.426801 29 C 9.395724 8.652402 3.749720 10.665852 10.004946 30 C 10.421186 9.870816 4.258879 11.732908 11.239284 31 C 11.763420 11.084574 5.685851 13.059126 12.440961 32 H 2.761758 3.825386 4.306044 3.978371 4.790939 33 H 4.117380 4.453924 3.620399 5.440110 5.704635 34 H 2.948043 4.201843 4.640098 4.234937 5.203984 35 H 4.565092 3.785436 4.040206 5.581749 4.945740 36 H 3.392023 2.932277 5.317088 4.167093 3.785123 37 H 4.566460 4.565659 4.302530 5.519614 5.515046 38 H 3.951712 2.849641 4.889361 4.998425 4.158083 39 H 3.342594 1.079652 6.516063 3.859753 2.143161 40 H 2.146629 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347057 4.695043 7.056094 4.011889 5.209898 43 H 7.540481 8.249445 2.209884 8.885544 9.510645 44 H 5.392270 4.655805 8.078525 5.858973 5.169126 45 H 9.207783 9.451640 2.733431 10.575114 10.796480 46 H 7.322545 6.538672 2.658011 8.563321 7.889391 47 H 11.205106 11.073951 4.641720 12.566685 12.451503 48 H 9.735476 8.736751 4.614400 10.947512 10.051573 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762094 8.798593 0.000000 24 C 7.882238 2.532677 9.735017 0.000000 25 C 2.086167 7.653698 5.206245 8.108707 0.000000 26 C 8.907659 3.020789 11.032395 1.398810 9.207539 27 C 8.111561 3.764153 9.684039 1.398536 7.999637 28 C 9.985961 4.400316 12.127092 2.417286 10.082402 29 C 9.280392 4.943583 10.909308 2.417778 8.988249 30 C 10.159290 5.203887 12.076011 2.792551 9.986379 31 C 11.412336 6.607491 13.340256 4.219542 11.096545 32 H 4.768277 4.222755 4.825177 5.677405 5.909050 33 H 3.240021 3.777741 6.089207 4.646087 3.879407 34 H 2.643094 4.398643 5.188976 5.923330 4.126216 35 H 6.313818 4.841998 5.709851 4.819752 6.491895 36 H 5.974137 5.788545 4.302593 6.341005 6.424100 37 H 6.864550 4.693790 5.912119 5.331233 7.509906 38 H 3.744704 5.587981 5.046305 5.588227 3.223235 39 H 4.671395 7.182131 3.363702 7.315518 4.221512 40 H 4.585873 8.498539 2.156134 9.954783 5.815720 41 H 5.639054 9.353117 2.136565 9.739186 5.283298 42 H 1.077135 6.816066 4.893431 8.224496 3.142609 43 H 7.505036 1.076257 9.765651 2.938771 8.437277 44 H 3.126886 8.501773 5.732304 8.719291 1.077002 45 H 9.007655 2.723251 11.278545 2.156183 9.526590 46 H 7.524678 4.024162 8.780436 2.138874 7.309486 47 H 10.823529 5.059512 13.114781 3.397059 10.978010 48 H 9.645382 5.881636 11.057977 3.397750 9.138381 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799709 6.115555 8.060043 7.489735 8.366107 33 H 5.697480 4.984138 6.802438 6.215324 7.030228 34 H 6.919439 6.431238 8.153816 7.742841 8.521823 35 H 6.168271 4.571772 7.093157 5.752112 6.919110 36 H 7.648422 6.265810 8.688131 7.493878 8.624604 37 H 6.513116 5.466345 7.587191 6.705868 7.675093 38 H 6.888423 5.279168 7.749991 6.355885 7.521739 39 H 8.694028 6.916220 9.573257 7.985608 9.262341 40 H 11.120171 10.203274 12.349187 11.527139 12.540360 41 H 11.113082 9.382169 12.035770 10.451015 11.738714 42 H 9.184606 8.609307 10.342377 9.833653 10.642303 43 H 2.912379 4.307192 4.245361 5.305697 5.284010 44 H 9.820990 8.469946 10.594106 9.350001 10.381492 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347446 3.321927 0.000000 34 H 9.890982 2.564459 1.773120 0.000000 35 H 8.154584 3.051489 4.236477 4.682866 0.000000 36 H 9.893355 2.504636 4.716479 4.516012 1.771004 37 H 8.972741 2.479603 4.892107 4.822746 1.768409 38 H 8.692941 4.021730 2.539355 3.480364 3.449257 39 H 10.407878 4.271543 4.487455 4.651991 3.446745 40 H 13.893079 4.515337 6.118427 4.701978 6.465968 41 H 12.875883 5.759316 6.552774 6.205847 5.491409 42 H 11.941679 4.685880 3.632959 2.541508 6.705527 43 H 6.617418 5.156685 4.593959 5.158960 5.900074 44 H 11.403785 6.843409 4.766233 5.174157 7.101233 45 H 4.570839 6.836193 5.865026 6.895696 6.652792 46 H 4.586158 5.541061 4.535000 5.966377 3.686373 47 H 2.666694 8.938642 7.669722 8.971537 8.119383 48 H 2.667235 8.011643 6.727992 8.300474 5.950349 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930616 4.789796 0.000000 39 H 3.049349 4.601050 2.388799 0.000000 40 H 4.991459 6.190289 5.969479 4.938538 0.000000 41 H 4.431850 6.197465 4.713956 2.494737 4.285381 42 H 6.209050 6.989448 4.556524 5.338181 4.226658 43 H 6.830715 5.667188 6.563006 8.233765 9.336175 44 H 7.100964 8.264487 3.740770 4.579036 6.583831 45 H 7.983038 6.760874 7.384990 9.195114 11.159208 46 H 5.409482 4.816081 4.413029 5.909738 9.447329 47 H 9.682696 8.515729 8.761882 10.623757 13.249888 48 H 7.714777 7.085877 6.473781 7.966048 11.864713 41 42 43 44 45 41 H 0.000000 42 H 6.128438 0.000000 43 H 10.391950 7.462614 0.000000 44 H 5.479776 4.155134 9.288931 0.000000 45 H 11.553202 9.164765 2.250783 10.217479 0.000000 46 H 8.368609 8.082455 4.773566 7.752342 4.281213 47 H 13.082173 11.134983 4.694802 11.497452 2.449592 48 H 10.391741 10.284640 6.323477 9.390850 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897530 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1208147266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0809921466 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000002 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2229. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000649 -0.000003407 -0.000002112 2 9 0.000000397 -0.000003619 -0.000000965 3 9 0.000000208 -0.000000248 -0.000000788 4 8 -0.000000201 0.000001422 0.000000643 5 7 -0.000000669 -0.000001876 0.000002899 6 7 0.000000277 0.000000210 -0.000001391 7 7 -0.000001031 -0.000000222 0.000004065 8 7 -0.000001168 -0.000002381 0.000005145 9 7 -0.000000335 0.000005351 0.000000705 10 6 0.000000050 -0.000000334 -0.000000084 11 6 0.000000530 -0.000000664 -0.000001937 12 6 -0.000000203 -0.000001931 0.000001345 13 6 0.000000067 -0.000000315 -0.000000248 14 6 0.000000758 0.000001013 -0.000003255 15 6 0.000000450 -0.000001093 -0.000001793 16 6 0.000000276 -0.000001921 -0.000000689 17 6 -0.000000065 0.000001315 0.000000021 18 6 0.000000387 -0.000000631 -0.000001313 19 6 0.000000279 -0.000001976 -0.000000898 20 6 -0.000000005 0.000001392 -0.000000147 21 6 -0.000000761 -0.000003065 0.000003783 22 6 0.000000475 -0.000002443 -0.000001623 23 6 0.000000146 -0.000000269 -0.000000642 24 6 0.000000194 0.000000673 -0.000000868 25 6 -0.000001188 -0.000000703 0.000005279 26 6 0.000000287 -0.000000042 -0.000000942 27 6 0.000000027 0.000002627 -0.000000434 28 6 0.000000074 0.000001225 -0.000000652 29 6 -0.000000003 0.000003784 0.000000061 30 6 -0.000000024 0.000003102 -0.000000058 31 6 -0.000000588 0.000004243 0.000000534 32 1 0.000000679 -0.000001918 -0.000002539 33 1 -0.000000347 -0.000001686 0.000001731 34 1 -0.000000076 -0.000003353 0.000000764 35 1 0.000000562 0.000002280 -0.000002698 36 1 0.000000770 0.000001340 -0.000003381 37 1 0.000001090 0.000000739 -0.000004629 38 1 -0.000000547 0.000001457 0.000001920 39 1 -0.000000200 0.000002625 0.000000384 40 1 0.000000430 -0.000003267 -0.000001243 41 1 -0.000000119 0.000002692 0.000000055 42 1 -0.000000578 -0.000004506 0.000003100 43 1 0.000000546 -0.000003438 -0.000001638 44 1 -0.000001565 0.000000365 0.000006365 45 1 0.000000365 -0.000001502 -0.000001253 46 1 -0.000000048 0.000003073 -0.000000419 47 1 0.000000062 0.000000637 -0.000000527 48 1 -0.000000312 0.000005242 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006365 RMS 0.000001917 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 0.000000029 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= -2.96D-11 DEPred=-3.06D-11 R= 9.67D-01 Trust test= 9.67D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.18026419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53145 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 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0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 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 0.000024 0.000004 NO Predicted change in Energy=-7.491898D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573174 2.602392 2 9 0 -3.555966 -0.942255 1.735047 3 9 0 -6.925343 -0.954854 -1.503799 4 8 0 -0.782272 0.312674 -1.216039 5 7 0 -2.180274 1.986194 0.808036 6 7 0 1.562383 -1.045278 0.237843 7 7 0 -1.971438 2.726863 -0.301243 8 7 0 -3.793163 3.458437 0.801927 9 7 0 8.655572 0.780428 -1.744294 10 6 0 -1.502348 -0.185905 -0.116570 11 6 0 -0.864623 -1.548213 0.272391 12 6 0 -1.373796 0.812791 1.053171 13 6 0 -2.968284 -0.396086 -0.486351 14 6 0 -0.773472 -2.475658 -0.936036 15 6 0 0.490710 -1.367169 0.889011 16 6 0 -3.929219 -0.766695 0.446883 17 6 0 -3.407850 -0.222485 -1.795840 18 6 0 2.654874 -0.936546 1.066532 19 6 0 -5.260995 -0.960854 0.140628 20 6 0 -4.735427 -0.407299 -2.156520 21 6 0 -3.275405 2.425748 1.441464 22 6 0 2.395060 -1.185982 2.386776 23 6 0 -5.638979 -0.773569 -1.176843 24 6 0 3.951076 -0.572954 0.484814 25 6 0 -2.963673 3.596882 -0.256582 26 6 0 5.120254 -0.544696 1.252207 27 6 0 4.025835 -0.245079 -0.872689 28 6 0 6.330430 -0.196276 0.684971 29 6 0 5.231502 0.104039 -1.451120 30 6 0 6.392595 0.130818 -0.673645 31 6 0 7.641062 0.489396 -1.264456 32 1 0 -1.520558 -1.988216 1.024422 33 1 0 -0.330047 1.111106 1.134369 34 1 0 -1.696950 0.379137 1.994459 35 1 0 -0.096416 -2.052515 -1.673591 36 1 0 -1.753604 -2.609447 -1.390732 37 1 0 -0.395707 -3.450313 -0.632507 38 1 0 -1.018352 1.250853 -1.305929 39 1 0 -2.679193 0.058490 -2.541334 40 1 0 -5.972368 -1.243637 0.900848 41 1 0 -5.069648 -0.271759 -3.174080 42 1 0 -3.644156 1.973916 2.347053 43 1 0 3.069484 -1.163976 3.225226 44 1 0 -3.084415 4.355385 -1.011584 45 1 0 5.089829 -0.802535 2.301310 46 1 0 3.122177 -0.267604 -1.463126 47 1 0 7.229052 -0.178215 1.284230 48 1 0 5.281140 0.356903 -2.500316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430259 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523469 4.239945 6.279073 0.000000 5 N 4.942817 3.365663 6.042352 2.975224 0.000000 6 N 2.557727 5.333829 8.665044 3.074933 4.849992 7 N 5.855501 4.485492 6.288271 2.842407 1.350076 8 N 7.009354 4.504782 5.882522 4.799320 2.183792 9 N 9.330046 12.813864 15.679092 9.464182 11.197492 10 C 3.789014 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122479 6.343442 2.384346 3.809184 12 C 3.545651 2.882188 6.362573 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411107 2.823411 14 C 3.953876 4.150697 6.362445 2.802369 4.992895 15 C 1.743993 4.155950 7.803421 2.978857 4.287861 16 C 5.207842 1.352592 3.580129 3.719357 3.281407 17 C 6.196308 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246718 9.919047 4.310992 5.655783 19 C 6.517455 2.334446 2.339707 4.849885 4.315248 20 C 7.349438 4.101414 2.349807 4.126779 4.587615 21 C 5.786425 3.392396 5.781444 4.212257 1.339309 22 C 1.710950 5.991567 10.102471 5.032066 5.786951 23 C 7.459578 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619393 11.063314 5.107036 6.651854 25 C 6.974163 4.992110 6.161873 4.057720 2.083613 26 C 4.695260 8.698735 12.363665 6.455008 7.739535 27 C 4.961883 8.047984 10.992287 4.852511 6.805821 28 C 6.066075 9.969953 13.456658 7.379932 8.786945 29 C 6.276552 9.405636 12.202987 6.021982 7.973752 30 C 6.749781 10.292092 13.387879 7.197637 8.895611 31 C 8.172931 11.679901 14.639784 8.425327 10.148610 32 H 2.789928 2.396228 6.055694 3.295273 4.034598 33 H 3.242039 3.870873 7.397705 2.523176 2.072586 34 H 3.183086 2.295499 6.430664 3.338914 2.055196 35 H 4.383786 4.981965 6.918665 2.504770 5.178041 36 H 4.821769 3.974737 5.431145 3.084282 5.112391 37 H 3.909443 4.677917 7.044332 3.827533 5.900462 38 H 5.133294 4.527333 6.308473 0.971594 2.521832 39 H 6.389698 4.478577 4.486996 2.327944 3.896568 40 H 6.934937 2.574046 2.602669 5.817251 4.982007 41 H 8.297133 5.180765 2.588447 4.749430 5.413324 42 H 5.647108 2.981003 5.845763 4.862687 2.124070 43 H 2.443400 6.794585 11.059113 6.061464 6.582274 44 H 7.928047 5.985927 6.572187 4.656734 3.121146 45 H 4.425355 8.665446 12.604222 6.935200 7.928510 46 H 4.888332 7.435123 10.071078 3.955059 6.193042 47 H 6.764523 10.821442 14.447255 8.406761 9.666791 48 H 7.096622 9.885371 12.317141 6.198087 8.323009 6 7 8 9 10 6 N 0.000000 7 N 5.196879 0.000000 8 N 7.020222 2.251859 0.000000 9 N 7.587845 10.899740 12.985606 0.000000 10 C 3.202609 2.956073 4.401443 10.332793 0.000000 11 C 2.478809 4.453130 5.824371 10.006183 1.553662 12 C 3.569080 2.419770 3.593870 10.412256 1.543442 13 C 4.633881 3.283409 4.146978 11.750772 1.526396 14 C 2.979966 5.376273 6.881318 10.008109 2.538849 15 C 1.294650 4.923411 6.453342 8.843723 2.525640 16 C 5.502635 4.074008 4.242205 12.867470 2.558222 17 C 5.432869 3.604962 4.521730 12.105149 2.540123 18 C 1.375531 6.057568 7.807885 6.845226 4.386990 19 C 6.824593 4.961421 4.703401 14.151178 3.846314 20 C 6.767747 4.572162 4.958244 13.449888 3.829258 21 C 6.074612 2.197277 1.320427 12.458103 3.520218 22 C 2.308910 6.449970 7.897878 7.754129 4.738848 23 C 7.344030 5.144954 5.023190 14.389965 4.310597 24 C 2.447435 6.825163 8.736470 5.378926 5.500118 25 C 6.502252 1.320401 1.351911 12.047927 4.057654 26 C 3.733358 7.962939 9.781453 4.820108 6.772085 27 C 2.818190 6.717609 8.812326 4.821393 5.579966 28 C 4.863640 8.856544 10.763723 3.501652 7.873689 29 C 4.199519 7.751371 9.888012 3.502529 6.870940 30 C 5.054203 8.765568 10.816655 2.586377 7.920907 31 C 6.446896 9.916360 11.992775 1.159385 9.239892 32 H 3.318488 4.918602 5.905951 10.903431 2.133194 33 H 3.005835 2.714003 4.196862 9.441260 2.149738 34 H 3.967103 3.295058 3.911307 11.014264 2.193988 35 H 2.723917 5.314273 7.082705 9.199341 2.808058 36 H 4.011814 5.450747 6.766592 10.952954 2.749577 37 H 3.221151 6.383586 7.831419 10.052904 3.485284 38 H 3.783602 2.023950 4.125053 9.695270 1.926941 39 H 5.189710 3.555156 4.896730 11.385664 2.706321 40 H 7.566465 5.763448 5.183456 15.002341 4.704787 41 H 7.498226 5.181103 5.599322 13.839547 4.699082 42 H 6.377487 3.221550 2.147887 13.017174 3.914282 43 H 3.348119 7.279114 8.621775 7.725362 5.746814 44 H 7.233323 2.096517 2.143750 12.294083 4.891554 45 H 4.093860 8.312125 9.965519 5.620250 7.048628 46 H 2.435370 6.021770 8.175315 5.638784 4.817272 47 H 5.827337 9.777639 11.616672 3.482228 8.843056 48 H 4.826259 7.940561 10.142351 3.483925 7.210588 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167486 3.064725 1.389845 3.846006 4.482389 17 C 3.535977 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392100 5.858622 4.258251 2.213720 19 C 4.437391 4.369080 2.443070 4.857129 5.814403 20 C 4.710034 4.805340 2.431540 4.633009 6.124469 21 C 4.792803 2.523592 3.431259 5.994661 5.373550 22 C 3.902226 4.469662 6.135492 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160257 6.495629 24 C 4.918050 5.531508 6.989420 5.287765 3.573275 25 C 5.581919 3.463282 3.999575 6.491100 6.155237 26 C 6.147019 6.637400 8.274607 6.576704 4.716042 27 C 5.189021 5.829583 7.006409 5.292716 4.106066 28 C 7.332580 7.778746 9.374327 7.634701 5.959442 29 C 6.546997 7.099561 8.271481 6.555903 5.487784 30 C 7.508751 7.985225 9.377568 7.629882 6.286344 31 C 8.880339 9.313627 10.674632 8.927698 7.694920 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165103 2.622154 34 H 2.715320 1.085590 2.893385 4.194099 3.009561 35 H 2.152047 4.156550 3.521495 1.086941 2.716863 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217063 2.425612 2.680737 3.752822 3.734846 39 H 3.713651 3.897883 2.124422 3.553964 4.883447 40 H 5.155268 5.039738 3.415726 5.649827 6.464269 41 H 5.584777 5.718848 3.413953 5.321949 6.973250 42 H 4.943219 2.859523 3.755248 6.230426 5.512336 43 H 4.933971 5.326178 7.128822 5.814201 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010093 45 H 6.334670 6.778317 8.536360 6.903481 4.844099 46 H 4.532830 5.264292 6.169628 4.508814 3.696784 47 H 8.270930 8.662822 10.352202 8.616741 6.853836 48 H 7.006266 7.557994 8.525025 6.865034 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742379 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407104 4.184592 6.827430 4.135676 4.806591 22 C 6.628385 7.217781 1.368491 7.981920 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882767 7.712198 1.466539 9.226657 9.080717 25 C 4.524151 4.141759 7.339664 5.119416 4.773085 26 C 9.087947 9.062172 2.503222 10.448882 10.429418 27 C 8.080608 7.490820 2.473507 9.369331 8.856311 28 C 10.278251 10.049338 3.768726 11.629360 11.426801 29 C 9.395711 8.652389 3.749720 10.665841 10.004935 30 C 10.421178 9.870809 4.258878 11.732901 11.239278 31 C 11.763411 11.084565 5.685850 13.059118 12.440953 32 H 2.761759 3.825382 4.306044 3.978371 4.790936 33 H 4.117379 4.453926 3.620392 5.440109 5.704636 34 H 2.948041 4.201844 4.640090 4.234936 5.203984 35 H 4.565098 3.785439 4.040205 5.581755 4.945743 36 H 3.392030 2.932274 5.317088 4.167100 3.785123 37 H 4.566464 4.565657 4.302534 5.519617 5.515045 38 H 3.951708 2.849638 4.889363 4.998420 4.158079 39 H 3.342594 1.079652 6.516061 3.859752 2.143161 40 H 2.146629 3.858968 8.634296 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347066 4.695059 7.056082 4.011901 5.209916 43 H 7.540482 8.249446 2.209884 8.885544 9.510646 44 H 5.392265 4.655809 8.078523 5.858967 5.169128 45 H 9.207790 9.451647 2.733430 10.575120 10.796486 46 H 7.322527 6.538653 2.658011 8.563305 7.889376 47 H 11.205109 11.073954 4.641720 12.566687 12.451506 48 H 9.735459 8.736733 4.614400 10.947497 10.051557 21 22 23 24 25 21 C 0.000000 22 C 6.789137 0.000000 23 C 4.762105 8.798594 0.000000 24 C 7.882221 2.532677 9.735014 0.000000 25 C 2.086167 7.653702 5.206244 8.108696 0.000000 26 C 8.907662 3.020791 11.032396 1.398810 9.207551 27 C 8.111518 3.764151 9.684030 1.398536 7.999592 28 C 9.985957 4.400317 12.127092 2.417286 10.082406 29 C 9.280346 4.943582 10.909298 2.417778 8.988201 30 C 10.159263 5.203886 12.076005 2.792550 9.986355 31 C 11.412305 6.607490 13.340249 4.219541 11.096517 32 H 4.768279 4.222755 4.825176 5.677405 5.909050 33 H 3.240018 3.777744 6.089208 4.646073 3.879408 34 H 2.643092 4.398643 5.188977 5.923318 4.126215 35 H 6.313824 4.841995 5.709857 4.819752 6.491899 36 H 5.974145 5.788544 4.302596 6.341006 6.424102 37 H 6.864554 4.693788 5.912120 5.331240 7.509908 38 H 3.744707 5.587989 5.046300 5.588224 3.223236 39 H 4.671408 7.182132 3.363702 7.315515 4.221520 40 H 4.585876 8.498539 2.156133 9.954780 5.815713 41 H 5.639069 9.353117 2.136565 9.739183 5.283304 42 H 1.077135 6.816059 4.893447 8.224477 3.142609 43 H 7.505034 1.076257 9.765652 2.938771 8.437283 44 H 3.126887 8.501779 5.732301 8.719281 1.077002 45 H 9.007679 2.723254 11.278550 2.156183 9.526624 46 H 7.524615 4.024160 8.780422 2.138874 7.309416 47 H 10.823537 5.059514 13.114783 3.397059 10.978028 48 H 9.645320 5.881634 11.057963 3.397750 9.138311 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382063 2.420892 0.000000 30 C 2.405011 2.404677 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447309 1.426991 32 H 6.799708 6.115556 8.060042 7.489737 8.366107 33 H 5.697486 4.984097 6.802438 6.215285 7.030207 34 H 6.919442 6.431208 8.153814 7.742811 8.521806 35 H 6.168263 4.571785 7.093151 5.752124 6.919112 36 H 7.648415 6.265821 8.688127 7.493888 8.624607 37 H 6.513108 5.466373 7.587187 6.705894 7.675105 38 H 6.888435 5.279141 7.749997 6.355858 7.521729 39 H 8.694030 6.916207 9.573257 7.985595 9.262334 40 H 11.120173 10.203265 12.349186 11.527128 12.540354 41 H 11.113084 9.382160 12.035770 10.451005 11.738708 42 H 9.184605 8.609264 10.342369 9.833608 10.642274 43 H 2.912382 4.307190 4.245363 5.305695 5.284010 44 H 9.821005 8.469900 10.594112 9.349952 10.381468 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347423 3.321928 0.000000 34 H 9.890963 2.564459 1.773120 0.000000 35 H 8.154586 3.051489 4.236475 4.682865 0.000000 36 H 9.893358 2.504637 4.716478 4.516012 1.771004 37 H 8.972754 2.479603 4.892106 4.822745 1.768409 38 H 8.692927 4.021730 2.539359 3.480365 3.449258 39 H 10.407870 4.271540 4.487457 4.651992 3.446745 40 H 13.893071 4.515338 6.118426 4.701977 6.465975 41 H 12.875876 5.759313 6.552776 6.205848 5.491411 42 H 11.941647 4.685884 3.632955 2.541506 6.705533 43 H 6.617417 5.156685 4.593963 5.158961 5.900071 44 H 11.403757 6.843408 4.766235 5.174156 7.101237 45 H 4.570839 6.836190 5.865052 6.895714 6.652776 46 H 4.586158 5.541064 4.534939 5.966334 3.686400 47 H 2.666694 8.938640 7.669732 8.971542 8.119372 48 H 2.667234 8.011645 6.727940 8.300435 5.950368 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930611 4.789796 0.000000 39 H 3.049342 4.601046 2.388796 0.000000 40 H 4.991467 6.190295 5.969474 4.938538 0.000000 41 H 4.431847 6.197462 4.713951 2.494737 4.285381 42 H 6.209061 6.989453 4.556527 5.338196 4.226668 43 H 6.830713 5.667185 6.563015 8.233767 9.336175 44 H 7.100964 8.264488 3.740772 4.579044 6.583822 45 H 7.983025 6.760851 7.385015 9.195121 11.159214 46 H 5.409502 4.816126 4.412981 5.909717 9.447315 47 H 9.682687 8.515718 8.761897 10.623760 13.249891 48 H 7.714793 7.085915 6.473739 7.966029 11.864699 41 42 43 44 45 41 H 0.000000 42 H 6.128458 0.000000 43 H 10.391951 7.462608 0.000000 44 H 5.479781 4.155135 9.288938 0.000000 45 H 11.553207 9.164784 2.250789 10.217517 0.000000 46 H 8.368595 8.082396 4.773563 7.752270 4.281213 47 H 13.082175 11.134986 4.694805 11.497473 2.449593 48 H 10.391727 10.284581 6.323474 9.390776 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1211850169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0813624406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 846. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3350 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 846. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1294 810. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000647 -0.000003396 -0.000002063 2 9 0.000000407 -0.000003614 -0.000001023 3 9 0.000000139 -0.000000262 -0.000000831 4 8 -0.000000200 0.000001385 0.000000596 5 7 -0.000000872 -0.000001856 0.000003273 6 7 0.000000297 0.000000113 -0.000001368 7 7 -0.000000790 -0.000000261 0.000004035 8 7 -0.000001194 -0.000002563 0.000005203 9 7 -0.000000414 0.000005308 0.000000734 10 6 -0.000000032 -0.000000433 -0.000000008 11 6 0.000000489 -0.000000664 -0.000001996 12 6 -0.000000267 -0.000001988 0.000001296 13 6 0.000000036 -0.000000361 -0.000000174 14 6 0.000000751 0.000001085 -0.000003213 15 6 0.000000554 -0.000001011 -0.000001832 16 6 0.000000304 -0.000001926 -0.000000768 17 6 0.000000001 0.000001344 0.000000086 18 6 0.000000331 -0.000000544 -0.000001367 19 6 0.000000285 -0.000001981 -0.000000919 20 6 -0.000000039 0.000001413 -0.000000205 21 6 -0.000000635 -0.000003028 0.000003533 22 6 0.000000467 -0.000002516 -0.000001596 23 6 0.000000213 -0.000000287 -0.000000470 24 6 0.000000136 0.000000652 -0.000000949 25 6 -0.000001388 -0.000000518 0.000005331 26 6 0.000000220 -0.000000010 -0.000000865 27 6 -0.000000020 0.000002552 -0.000000407 28 6 0.000000115 0.000001205 -0.000000546 29 6 -0.000000117 0.000003762 0.000000015 30 6 -0.000000118 0.000003072 -0.000000081 31 6 -0.000000219 0.000004379 0.000000388 32 1 0.000000692 -0.000001926 -0.000002539 33 1 -0.000000342 -0.000001699 0.000001668 34 1 -0.000000038 -0.000003309 0.000000764 35 1 0.000000552 0.000002281 -0.000002682 36 1 0.000000744 0.000001329 -0.000003401 37 1 0.000001096 0.000000736 -0.000004624 38 1 -0.000000493 0.000001512 0.000001919 39 1 -0.000000196 0.000002615 0.000000347 40 1 0.000000457 -0.000003265 -0.000001263 41 1 -0.000000131 0.000002697 0.000000038 42 1 -0.000000533 -0.000004432 0.000003025 43 1 0.000000545 -0.000003439 -0.000001630 44 1 -0.000001560 0.000000358 0.000006355 45 1 0.000000357 -0.000001473 -0.000001243 46 1 -0.000000036 0.000003068 -0.000000391 47 1 0.000000098 0.000000664 -0.000000508 48 1 -0.000000298 0.000005230 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006355 RMS 0.000001917 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 0.000000038 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= 3.64D-12 DEPred=-7.49D-12 R=-4.86D-01 Trust test=-4.86D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.86504652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53145 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 -0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 -0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 -0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92432 A58 2.10796 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 -0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D5 -2.88294 0.00000 0.00000 0.00001 0.00001 -2.88293 D6 -0.80604 -0.00000 0.00000 0.00001 0.00001 -0.80604 D7 1.31713 0.00000 0.00000 0.00001 0.00001 1.31714 D8 3.02620 -0.00000 0.00000 -0.00001 -0.00001 3.02620 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01321 -0.00000 0.00000 -0.00001 -0.00001 -1.01322 D11 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0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.000015D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573156 2.602391 2 9 0 -3.555967 -0.942276 1.735040 3 9 0 -6.925338 -0.954859 -1.503812 4 8 0 -0.782272 0.312689 -1.216029 5 7 0 -2.180286 1.986193 0.808052 6 7 0 1.562387 -1.045277 0.237840 7 7 0 -1.971442 2.726874 -0.301218 8 7 0 -3.793187 3.458423 0.801938 9 7 0 8.655584 0.780392 -1.744304 10 6 0 -1.502349 -0.185899 -0.116565 11 6 0 -0.864620 -1.548206 0.272389 12 6 0 -1.373805 0.812791 1.053182 13 6 0 -2.968284 -0.396082 -0.486351 14 6 0 -0.773468 -2.475646 -0.936043 15 6 0 0.490712 -1.367162 0.889009 16 6 0 -3.929218 -0.766705 0.446877 17 6 0 -3.407848 -0.222469 -1.795839 18 6 0 2.654876 -0.936538 1.066529 19 6 0 -5.260993 -0.960868 0.140619 20 6 0 -4.735424 -0.407286 -2.156523 21 6 0 -3.275426 2.425733 1.441471 22 6 0 2.395061 -1.185965 2.386775 23 6 0 -5.638976 -0.773570 -1.176851 24 6 0 3.951080 -0.572953 0.484810 25 6 0 -2.963685 3.596884 -0.256561 26 6 0 5.120252 -0.544660 1.252212 27 6 0 4.025847 -0.245122 -0.872702 28 6 0 6.330429 -0.196250 0.684974 29 6 0 5.231516 0.103987 -1.451135 30 6 0 6.392604 0.130800 -0.673652 31 6 0 7.641072 0.489368 -1.264465 32 1 0 -1.520554 -1.988215 1.024418 33 1 0 -0.330057 1.111110 1.134384 34 1 0 -1.696959 0.379131 1.994466 35 1 0 -0.096415 -2.052497 -1.673597 36 1 0 -1.753601 -2.609436 -1.390738 37 1 0 -0.395699 -3.450300 -0.632519 38 1 0 -1.018349 1.250870 -1.305912 39 1 0 -2.679191 0.058517 -2.541329 40 1 0 -5.972365 -1.243662 0.900835 41 1 0 -5.069645 -0.271736 -3.174082 42 1 0 -3.644184 1.973891 2.347052 43 1 0 3.069483 -1.163955 3.225226 44 1 0 -3.084425 4.355393 -1.011557 45 1 0 5.089820 -0.802463 2.301324 46 1 0 3.122195 -0.267673 -1.463146 47 1 0 7.229046 -0.178161 1.284240 48 1 0 5.281161 0.356817 -2.500339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523459 4.239944 6.279073 0.000000 5 N 4.942804 3.365670 6.042352 2.975225 0.000000 6 N 2.557727 5.333831 8.665044 3.074935 4.850005 7 N 5.855485 4.485502 6.288281 2.842410 1.350076 8 N 7.009344 4.504787 5.882508 4.799316 2.183792 9 N 9.330047 12.813875 15.679096 9.464193 11.197524 10 C 3.789007 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122474 6.343441 2.384345 3.809185 12 C 3.545639 2.882190 6.362572 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823412 14 C 3.953881 4.150687 6.362441 2.802371 4.992896 15 C 1.743993 4.155948 7.803421 2.978854 4.287863 16 C 5.207839 1.352592 3.580129 3.719357 3.281411 17 C 6.196306 3.606545 3.604776 2.741574 3.628408 18 C 2.534033 6.246720 9.919047 4.310989 5.655790 19 C 6.517453 2.334446 2.339708 4.849885 4.315251 20 C 7.349436 4.101414 2.349807 4.126779 4.587612 21 C 5.786416 3.392399 5.781431 4.212254 1.339309 22 C 1.710950 5.991566 10.102470 5.032058 5.786946 23 C 7.459577 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619398 11.063315 5.107038 6.651869 25 C 6.974149 4.992119 6.161874 4.057718 2.083613 26 C 4.695259 8.698735 12.363663 6.455002 7.739531 27 C 4.961884 8.047996 10.992292 4.852529 6.805864 28 C 6.066075 9.969956 13.456658 7.379929 8.786949 29 C 6.276553 9.405649 12.202993 6.022000 7.973797 30 C 6.749782 10.292101 13.387882 7.197645 8.895637 31 C 8.172932 11.679911 14.639788 8.425336 10.148639 32 H 2.789929 2.396221 6.055696 3.295273 4.034598 33 H 3.242023 3.870875 7.397705 2.523175 2.072585 34 H 3.183077 2.295502 6.430663 3.338914 2.055196 35 H 4.383791 4.981956 6.918657 2.504770 5.178041 36 H 4.821773 3.974724 5.431139 3.084286 5.112391 37 H 3.909452 4.677906 7.044329 3.827534 5.900462 38 H 5.133279 4.527337 6.308480 0.971594 2.521832 39 H 6.389696 4.478577 4.486996 2.327945 3.896562 40 H 6.934936 2.574046 2.602669 5.817251 4.982012 41 H 8.297133 5.180765 2.588447 4.749431 5.413320 42 H 5.647103 2.981002 5.845742 4.862682 2.124069 43 H 2.443399 6.794585 11.059113 6.061455 6.582267 44 H 7.928032 5.985937 6.572192 4.656734 3.121146 45 H 4.425355 8.665440 12.604218 6.935185 7.928487 46 H 4.888333 7.435141 10.071087 3.955091 6.193105 47 H 6.764522 10.821442 14.447252 8.406753 9.666784 48 H 7.096623 9.885388 12.317149 6.198114 8.323070 6 7 8 9 10 6 N 0.000000 7 N 5.196889 0.000000 8 N 7.020234 2.251859 0.000000 9 N 7.587846 10.899770 12.985649 0.000000 10 C 3.202614 2.956077 4.401439 10.332805 0.000000 11 C 2.478809 4.453133 5.824367 10.006184 1.553662 12 C 3.569092 2.419770 3.593870 10.412282 1.543442 13 C 4.633884 3.283416 4.146970 11.750781 1.526396 14 C 2.979962 5.376277 6.881311 10.008102 2.538849 15 C 1.294650 4.923411 6.453343 8.843724 2.525640 16 C 5.502637 4.074019 4.242202 12.867479 2.558221 17 C 5.432872 3.604966 4.521713 12.105155 2.540123 18 C 1.375531 6.057570 7.807894 6.845226 4.386992 19 C 6.824594 4.961432 4.703395 14.151185 3.846313 20 C 6.767749 4.572167 4.958226 13.449892 3.829258 21 C 6.074625 2.197277 1.320427 12.458143 3.520213 22 C 2.308910 6.449959 7.897877 7.754130 4.738845 23 C 7.344031 5.144963 5.023177 14.389970 4.310597 24 C 2.447436 6.825172 8.736489 5.378926 5.500123 25 C 6.502262 1.320401 1.351911 12.047963 4.057653 26 C 3.733360 7.962927 9.781452 4.820109 6.772083 27 C 2.818189 6.717651 8.812375 4.821393 5.579983 28 C 4.863641 8.856540 10.763731 3.501652 7.873690 29 C 4.199519 7.751417 9.888066 3.502529 6.870957 30 C 5.054204 8.765590 10.816689 2.586377 7.920917 31 C 6.446897 9.916386 11.992814 1.159385 9.239903 32 H 3.318488 4.918605 5.905947 10.903430 2.133194 33 H 3.005851 2.714000 4.196864 9.441290 2.149738 34 H 3.967116 3.295058 3.911308 11.014289 2.193989 35 H 2.723914 5.314276 7.082699 9.199334 2.808057 36 H 4.011812 5.450753 6.766583 10.952948 2.749578 37 H 3.221143 6.383589 7.831413 10.052888 3.485283 38 H 3.783604 2.023952 4.125050 9.695284 1.926942 39 H 5.189713 3.555156 4.896711 11.385670 2.706322 40 H 7.566466 5.763461 5.183455 15.002348 4.704786 41 H 7.498228 5.181107 5.599300 13.839550 4.699083 42 H 6.377502 3.221550 2.147886 13.017217 3.914276 43 H 3.348119 7.279100 8.621771 7.725363 5.746809 44 H 7.233331 2.096517 2.143750 12.294119 4.891554 45 H 4.093863 8.312092 9.965496 5.620250 7.048619 46 H 2.435369 6.021837 8.175383 5.638784 4.817299 47 H 5.827339 9.777622 11.616668 3.482228 8.843053 48 H 4.826258 7.940627 10.142424 3.483926 7.210612 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889888 3.056800 0.000000 15 C 1.499975 2.873251 3.846982 2.481472 0.000000 16 C 3.167483 3.064726 1.389845 3.845998 4.482389 17 C 3.535980 3.650481 1.392163 3.571556 4.870062 18 C 3.659461 4.392107 5.858623 4.258250 2.213720 19 C 4.437389 4.369081 2.443070 4.857122 5.814403 20 C 4.710036 4.805338 2.431539 4.633010 6.124470 21 C 4.792800 2.523592 3.431250 5.994655 5.373553 22 C 3.902226 4.469658 6.135490 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160253 6.495629 24 C 4.918050 5.531522 6.989424 5.287762 3.573275 25 C 5.581919 3.463282 3.999575 6.491099 6.155237 26 C 6.147020 6.637399 8.274605 6.576709 4.716043 27 C 5.189021 5.829619 7.006421 5.292701 4.106066 28 C 7.332582 7.778751 9.374327 7.634704 5.959443 29 C 6.546997 7.099597 8.271494 6.555888 5.487785 30 C 7.508752 7.985247 9.377575 7.629876 6.286344 31 C 8.880340 9.313651 10.674639 8.927691 7.694921 32 H 1.090598 2.804995 2.629303 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165105 2.622156 34 H 2.715321 1.085590 2.893385 4.194099 3.009565 35 H 2.152047 4.156551 3.521490 1.086941 2.716864 36 H 2.163905 4.222396 2.681848 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425610 2.680741 3.752824 3.734841 39 H 3.713655 3.897880 2.124422 3.553970 4.883448 40 H 5.155264 5.039739 3.415726 5.649817 6.464268 41 H 5.584780 5.718845 3.413953 5.321952 6.973252 42 H 4.943215 2.859524 3.755235 6.230417 5.512340 43 H 4.933971 5.326172 7.128820 5.814204 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334672 6.778300 8.536353 6.903494 4.844101 46 H 4.532829 5.264344 6.169647 4.508788 3.696784 47 H 8.270932 8.662818 10.352199 8.616748 6.853837 48 H 7.006266 7.558041 8.525042 6.865013 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615369 6.742379 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407099 4.184577 6.827441 4.135669 4.806574 22 C 6.628385 7.217779 1.368491 7.981920 8.490684 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882771 7.712200 1.466539 9.226659 9.080718 25 C 4.524156 4.141753 7.339668 5.119422 4.773080 26 C 9.087947 9.062169 2.503222 10.448881 10.429415 27 C 8.080619 7.490829 2.473507 9.369339 8.856318 28 C 10.278252 10.049337 3.768727 11.629361 11.426800 29 C 9.395723 8.652399 3.749720 10.665850 10.004943 30 C 10.421185 9.870813 4.258879 11.732907 11.239282 31 C 11.763419 11.084571 5.685850 13.059125 12.440958 32 H 2.761757 3.825387 4.306044 3.978370 4.790941 33 H 4.117379 4.453924 3.620400 5.440110 5.704635 34 H 2.948042 4.201842 4.640100 4.234936 5.203983 35 H 4.565090 3.785437 4.040205 5.581747 4.945740 36 H 3.392019 2.932278 5.317088 4.167089 3.785124 37 H 4.566457 4.565660 4.302531 5.519611 5.515047 38 H 3.951713 2.849642 4.889358 4.998426 4.158084 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347055 4.695040 7.056097 4.011886 5.209894 43 H 7.540481 8.249443 2.209884 8.885544 9.510644 44 H 5.392272 4.655805 8.078525 5.858975 5.169125 45 H 9.207784 9.451640 2.733431 10.575116 10.796480 46 H 7.322543 6.538668 2.658011 8.563318 7.889388 47 H 11.205107 11.073950 4.641720 12.566686 12.451502 48 H 9.735474 8.736748 4.614400 10.947509 10.051569 21 22 23 24 25 21 C 0.000000 22 C 6.789138 0.000000 23 C 4.762092 8.798593 0.000000 24 C 7.882241 2.532677 9.735016 0.000000 25 C 2.086167 7.653694 5.206245 8.108709 0.000000 26 C 8.907664 3.020790 11.032394 1.398810 9.207542 27 C 8.111564 3.764153 9.684037 1.398536 7.999638 28 C 9.985967 4.400317 12.127091 2.417286 10.082406 29 C 9.280396 4.943583 10.909305 2.417778 8.988252 30 C 10.159295 5.203887 12.076009 2.792551 9.986383 31 C 11.412342 6.607491 13.340254 4.219542 11.096549 32 H 4.768275 4.222755 4.825178 5.677405 5.909050 33 H 3.240021 3.777738 6.089207 4.646090 3.879407 34 H 2.643093 4.398643 5.188975 5.923333 4.126216 35 H 6.313818 4.841999 5.709850 4.819750 6.491897 36 H 5.974135 5.788546 4.302591 6.341004 6.424101 37 H 6.864549 4.693793 5.912117 5.331233 7.509907 38 H 3.744705 5.587976 5.046306 5.588224 3.223236 39 H 4.671393 7.182129 3.363702 7.315516 4.221510 40 H 4.585873 8.498539 2.156133 9.954783 5.815721 41 H 5.639051 9.353116 2.136565 9.739184 5.283296 42 H 1.077135 6.816065 4.893427 8.224500 3.142609 43 H 7.505033 1.076257 9.765651 2.938771 8.437272 44 H 3.126886 8.501769 5.732305 8.719291 1.077002 45 H 9.007660 2.723252 11.278546 2.156183 9.526593 46 H 7.524679 4.024162 8.780433 2.138874 7.309485 47 H 10.823536 5.059513 13.114781 3.397059 10.978015 48 H 9.645386 5.881636 11.057973 3.397750 9.138384 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489735 8.366106 33 H 5.697484 4.984141 6.802443 6.215328 7.030233 34 H 6.919443 6.431241 8.153821 7.742845 8.521828 35 H 6.168269 4.571770 7.093155 5.752110 6.919107 36 H 7.648421 6.265809 8.688129 7.493876 8.624602 37 H 6.513115 5.466345 7.587189 6.705867 7.675092 38 H 6.888422 5.279165 7.749989 6.355883 7.521738 39 H 8.694026 6.916217 9.573255 7.985605 9.262338 40 H 11.120172 10.203273 12.349187 11.527137 12.540360 41 H 11.113081 9.382166 12.035768 10.451011 11.738711 42 H 9.184613 8.609310 10.342385 9.833658 10.642309 43 H 2.912381 4.307192 4.245362 5.305697 5.284011 44 H 9.820992 8.469946 10.594109 9.350003 10.381495 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347451 3.321925 0.000000 34 H 9.890987 2.564457 1.773120 0.000000 35 H 8.154581 3.051489 4.236479 4.682867 0.000000 36 H 9.893352 2.504637 4.716480 4.516010 1.771004 37 H 8.972739 2.479603 4.892107 4.822745 1.768408 38 H 8.692939 4.021730 2.539355 3.480364 3.449259 39 H 10.407875 4.271546 4.487455 4.651990 3.446748 40 H 13.893078 4.515336 6.118426 4.701977 6.465964 41 H 12.875879 5.759318 6.552773 6.205846 5.491409 42 H 11.941686 4.685878 3.632959 2.541507 6.705526 43 H 6.617419 5.156685 4.593954 5.158959 5.900075 44 H 11.403789 6.843409 4.766233 5.174157 7.101236 45 H 4.570839 6.836193 5.865030 6.895701 6.652790 46 H 4.586158 5.541061 4.535002 5.966379 3.686372 47 H 2.666694 8.938642 7.669727 8.971542 8.119380 48 H 2.667234 8.011642 6.727996 8.300478 5.950346 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930617 4.789797 0.000000 39 H 3.049352 4.601053 2.388798 0.000000 40 H 4.991454 6.190285 5.969480 4.938538 0.000000 41 H 4.431851 6.197466 4.713956 2.494737 4.285381 42 H 6.209047 6.989445 4.556524 5.338178 4.226656 43 H 6.830716 5.667191 6.563000 8.233763 9.336176 44 H 7.100966 8.264488 3.740772 4.579035 6.583834 45 H 7.983037 6.760872 7.384989 9.195113 11.159210 46 H 5.409480 4.816081 4.413026 5.909734 9.447327 47 H 9.682694 8.515727 8.761881 10.623755 13.249889 48 H 7.714774 7.085875 6.473779 7.966045 11.864711 41 42 43 44 45 41 H 0.000000 42 H 6.128434 0.000000 43 H 10.391949 7.462613 0.000000 44 H 5.479775 4.155134 9.288925 0.000000 45 H 11.553202 9.164773 2.250785 10.217482 0.000000 46 H 8.368605 8.082456 4.773566 7.752341 4.281213 47 H 13.082171 11.134991 4.694804 11.497455 2.449592 48 H 10.391736 10.284644 6.323477 9.390852 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897530 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1209030140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0810804308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2228 2074. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000632 -0.000003317 -0.000002097 2 9 0.000000350 -0.000003607 -0.000000898 3 9 0.000000249 -0.000000241 -0.000000766 4 8 -0.000000236 0.000001466 0.000000619 5 7 -0.000000479 -0.000001833 0.000002818 6 7 0.000000391 0.000000280 -0.000001408 7 7 -0.000001152 -0.000000272 0.000003990 8 7 -0.000001096 -0.000002183 0.000005172 9 7 -0.000000450 0.000005351 0.000000767 10 6 0.000000070 -0.000000282 -0.000000034 11 6 0.000000517 -0.000000697 -0.000001954 12 6 -0.000000213 -0.000001874 0.000001424 13 6 0.000000122 -0.000000289 -0.000000326 14 6 0.000000743 0.000001005 -0.000003269 15 6 0.000000422 -0.000001135 -0.000001743 16 6 0.000000214 -0.000001957 -0.000000633 17 6 -0.000000117 0.000001335 -0.000000037 18 6 0.000000370 -0.000000599 -0.000001249 19 6 0.000000266 -0.000001964 -0.000000890 20 6 0.000000013 0.000001375 -0.000000114 21 6 -0.000000885 -0.000003236 0.000003785 22 6 0.000000548 -0.000002538 -0.000001707 23 6 0.000000140 -0.000000255 -0.000000725 24 6 0.000000223 0.000000651 -0.000000809 25 6 -0.000001146 -0.000000786 0.000005251 26 6 0.000000150 -0.000000043 -0.000000938 27 6 -0.000000042 0.000002562 -0.000000395 28 6 0.000000003 0.000001096 -0.000000266 29 6 -0.000000338 0.000003795 -0.000000113 30 6 -0.000000198 0.000003087 0.000000031 31 6 0.000000046 0.000004371 0.000000215 32 1 0.000000691 -0.000001947 -0.000002521 33 1 -0.000000348 -0.000001686 0.000001722 34 1 -0.000000054 -0.000003380 0.000000758 35 1 0.000000574 0.000002295 -0.000002722 36 1 0.000000781 0.000001340 -0.000003373 37 1 0.000001091 0.000000741 -0.000004625 38 1 -0.000000558 0.000001424 0.000001947 39 1 -0.000000200 0.000002614 0.000000394 40 1 0.000000423 -0.000003264 -0.000001229 41 1 -0.000000116 0.000002683 0.000000065 42 1 -0.000000605 -0.000004533 0.000003152 43 1 0.000000528 -0.000003453 -0.000001682 44 1 -0.000001564 0.000000364 0.000006362 45 1 0.000000384 -0.000001505 -0.000001301 46 1 -0.000000009 0.000003112 -0.000000414 47 1 0.000000143 0.000000632 -0.000000521 48 1 -0.000000279 0.000005295 0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006362 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000061 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 2.23D-11 DEPred=-8.00D-12 R=-2.79D+00 Trust test=-2.79D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-7.45397031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53145 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49525 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64339 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-4.032913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573199 2.602392 2 9 0 -3.555964 -0.942226 1.735056 3 9 0 -6.925349 -0.954848 -1.503780 4 8 0 -0.782272 0.312653 -1.216053 5 7 0 -2.180258 1.986195 0.808015 6 7 0 1.562378 -1.045281 0.237847 7 7 0 -1.971429 2.726850 -0.301276 8 7 0 -3.793134 3.458452 0.801911 9 7 0 8.655556 0.780477 -1.744280 10 6 0 -1.502345 -0.185914 -0.116577 11 6 0 -0.864626 -1.548221 0.272393 12 6 0 -1.373783 0.812791 1.053155 13 6 0 -2.968285 -0.396090 -0.486350 14 6 0 -0.773478 -2.475675 -0.936028 15 6 0 0.490706 -1.367180 0.889014 16 6 0 -3.929219 -0.766680 0.446891 17 6 0 -3.407852 -0.222505 -1.795841 18 6 0 2.654870 -0.936556 1.066535 19 6 0 -5.260997 -0.960835 0.140643 20 6 0 -4.735432 -0.407317 -2.156515 21 6 0 -3.275376 2.425765 1.441451 22 6 0 2.395059 -1.186006 2.386778 23 6 0 -5.638984 -0.773566 -1.176830 24 6 0 3.951071 -0.572954 0.484819 25 6 0 -2.963656 3.596878 -0.256612 26 6 0 5.120257 -0.544744 1.252201 27 6 0 4.025817 -0.245021 -0.872670 28 6 0 6.330430 -0.196312 0.684967 29 6 0 5.231482 0.104111 -1.451099 30 6 0 6.392584 0.130843 -0.673635 31 6 0 7.641049 0.489434 -1.264444 32 1 0 -1.520564 -1.988217 1.024426 33 1 0 -0.330032 1.111102 1.134345 34 1 0 -1.696934 0.379147 1.994448 35 1 0 -0.096418 -2.052541 -1.673583 36 1 0 -1.753609 -2.609462 -1.390726 37 1 0 -0.395719 -3.450330 -0.632491 38 1 0 -1.018353 1.250831 -1.305953 39 1 0 -2.679196 0.058455 -2.541340 40 1 0 -5.972370 -1.243603 0.900869 41 1 0 -5.069655 -0.271789 -3.174076 42 1 0 -3.644120 1.973945 2.347049 43 1 0 3.069484 -1.164004 3.225227 44 1 0 -3.084401 4.355374 -1.011620 45 1 0 5.089840 -0.802633 2.301292 46 1 0 3.122152 -0.267510 -1.463098 47 1 0 7.229060 -0.178288 1.284217 48 1 0 5.281111 0.357021 -2.500284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430262 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523483 4.239945 6.279072 0.000000 5 N 4.942834 3.365654 6.042353 2.975224 0.000000 6 N 2.557727 5.333825 8.665043 3.074930 4.849976 7 N 5.855522 4.485479 6.288262 2.842404 1.350076 8 N 7.009369 4.504773 5.882534 4.799325 2.183792 9 N 9.330046 12.813848 15.679088 9.464169 11.197447 10 C 3.789023 2.866689 5.650183 1.405675 2.456113 11 C 2.830615 3.122485 6.343441 2.384346 3.809183 12 C 3.545667 2.882184 6.362574 2.397776 1.444774 13 C 4.969493 2.361838 4.123801 2.411106 2.823411 14 C 3.953868 4.150709 6.362451 2.802368 4.992895 15 C 1.743993 4.155949 7.803420 2.978862 4.287859 16 C 5.207844 1.352592 3.580129 3.719357 3.281402 17 C 6.196312 3.606545 3.604776 2.741572 3.628417 18 C 2.534032 6.246712 9.919046 4.310996 5.655773 19 C 6.517455 2.334446 2.339707 4.849884 4.315244 20 C 7.349439 4.101414 2.349807 4.126778 4.587619 21 C 5.786437 3.392388 5.781456 4.212261 1.339309 22 C 1.710950 5.991565 10.102470 5.032078 5.786958 23 C 7.459578 3.584201 1.339588 4.976852 4.849605 24 C 3.972343 7.619385 11.063312 5.107034 6.651833 25 C 6.974183 4.992098 6.161871 4.057721 2.083613 26 C 4.695260 8.698733 12.363667 6.455018 7.739539 27 C 4.961881 8.047965 10.992279 4.852488 6.805762 28 C 6.066075 9.969948 13.456659 7.379936 8.786938 29 C 6.276551 9.405616 12.202980 6.021958 7.973689 30 C 6.749780 10.292079 13.387876 7.197627 8.895574 31 C 8.172931 11.679886 14.639781 8.425315 10.148568 32 H 2.789926 2.396235 6.055690 3.295273 4.034598 33 H 3.242063 3.870872 7.397706 2.523175 2.072586 34 H 3.183096 2.295496 6.430667 3.338913 2.055196 35 H 4.383779 4.981976 6.918675 2.504769 5.178041 36 H 4.821764 3.974754 5.431153 3.084276 5.112392 37 H 3.909429 4.677928 7.044335 3.827533 5.900461 38 H 5.133315 4.527329 6.308468 0.971594 2.521833 39 H 6.389703 4.478577 4.486996 2.327944 3.896575 40 H 6.934936 2.574046 2.602669 5.817250 4.982001 41 H 8.297134 5.180765 2.588448 4.749429 5.413331 42 H 5.647114 2.981000 5.845783 4.862691 2.124069 43 H 2.443400 6.794583 11.059112 6.061478 6.582284 44 H 7.928068 5.985914 6.572181 4.656736 3.121146 45 H 4.425356 8.665451 12.604226 6.935221 7.928541 46 H 4.888329 7.435097 10.071066 3.955016 6.192955 47 H 6.764524 10.821441 14.447258 8.406772 9.666799 48 H 7.096620 9.885345 12.317130 6.198051 8.322925 6 7 8 9 10 6 N 0.000000 7 N 5.196867 0.000000 8 N 7.020206 2.251859 0.000000 9 N 7.587845 10.899699 12.985550 0.000000 10 C 3.202602 2.956070 4.401447 10.332777 0.000000 11 C 2.478809 4.453128 5.824373 10.006182 1.553662 12 C 3.569062 2.419770 3.593870 10.412220 1.543441 13 C 4.633878 3.283402 4.146985 11.750761 1.526396 14 C 2.979972 5.376269 6.881324 10.008121 2.538849 15 C 1.294650 4.923412 6.453340 8.843723 2.525640 16 C 5.502632 4.073997 4.242205 12.867458 2.558222 17 C 5.432867 3.604959 4.521747 12.105142 2.540123 18 C 1.375530 6.057566 7.807873 6.845226 4.386988 19 C 6.824591 4.961409 4.703403 14.151168 3.846314 20 C 6.767746 4.572158 4.958263 13.449883 3.829258 21 C 6.074594 2.197277 1.320427 12.458050 3.520221 22 C 2.308910 6.449985 7.897881 7.754129 4.738854 23 C 7.344028 5.144946 5.023201 14.389959 4.310597 24 C 2.447435 6.825149 8.736446 5.378926 5.500111 25 C 6.502240 1.320401 1.351911 12.047878 4.057654 26 C 3.733357 7.962954 9.781456 4.820109 6.772088 27 C 2.818190 6.717550 8.812260 4.821393 5.579942 28 C 4.863639 8.856547 10.763713 3.501652 7.873687 29 C 4.199519 7.751309 9.887939 3.502530 6.870916 30 C 5.054202 8.765537 10.816611 2.586377 7.920894 31 C 6.446895 9.916323 11.992723 1.159385 9.239878 32 H 3.318489 4.918600 5.905953 10.903432 2.133194 33 H 3.005814 2.714007 4.196860 9.441218 2.149738 34 H 3.967084 3.295058 3.911307 11.014227 2.193988 35 H 2.723921 5.314271 7.082713 9.199350 2.808059 36 H 4.011818 5.450740 6.766601 10.952964 2.749577 37 H 3.221163 6.383582 7.831424 10.052929 3.485284 38 H 3.783599 2.023948 4.125056 9.695250 1.926940 39 H 5.189708 3.555159 4.896750 11.385659 2.706321 40 H 7.566463 5.763435 5.183453 15.002331 4.704787 41 H 7.498225 5.181102 5.599346 13.839545 4.699082 42 H 6.377467 3.221550 2.147887 13.017119 3.914287 43 H 3.348119 7.279133 8.621780 7.725361 5.746820 44 H 7.233312 2.096517 2.143750 12.294034 4.891554 45 H 4.093857 8.312168 9.965551 5.620251 7.048641 46 H 2.435372 6.021678 8.175221 5.638785 4.817235 47 H 5.827336 9.777659 11.616679 3.482228 8.843060 48 H 4.826260 7.940470 10.142252 3.483926 7.210556 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056806 0.000000 15 C 1.499975 2.873245 3.846981 2.481472 0.000000 16 C 3.167488 3.064724 1.389845 3.846015 4.482389 17 C 3.535974 3.650486 1.392163 3.571552 4.870060 18 C 3.659461 4.392089 5.858620 4.258253 2.213720 19 C 4.437393 4.369080 2.443070 4.857138 5.814402 20 C 4.710031 4.805343 2.431540 4.633009 6.124468 21 C 4.792805 2.523592 3.431267 5.994666 5.373546 22 C 3.902227 4.469666 6.135495 4.769058 2.429543 23 C 5.049240 5.067671 2.784220 5.160262 6.495628 24 C 4.918049 5.531489 6.989416 5.287770 3.573274 25 C 5.581919 3.463283 3.999575 6.491101 6.155238 26 C 6.147017 6.637400 8.274610 6.576698 4.716041 27 C 5.189021 5.829533 7.006392 5.292737 4.106066 28 C 7.332579 7.778737 9.374326 7.634699 5.959441 29 C 6.546996 7.099510 8.271464 6.555923 5.487784 30 C 7.508750 7.985194 9.377559 7.629891 6.286343 31 C 8.880339 9.313593 10.674621 8.927709 7.694920 32 H 1.090598 2.804998 2.629298 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165100 2.622152 34 H 2.715318 1.085590 2.893386 4.194099 3.009553 35 H 2.152047 4.156548 3.521501 1.086941 2.716862 36 H 2.163905 4.222397 2.681855 1.088718 3.431826 37 H 2.157940 4.687453 3.995977 1.088480 2.727681 38 H 3.217064 2.425613 2.680734 3.752820 3.734852 39 H 3.713646 3.897887 2.124422 3.553956 4.883446 40 H 5.155271 5.039737 3.415726 5.649838 6.464269 41 H 5.584774 5.718851 3.413953 5.321947 6.973249 42 H 4.943222 2.859523 3.755259 6.230434 5.512329 43 H 4.933972 5.326185 7.128826 5.814196 3.485580 44 H 6.436500 4.442905 4.781820 7.211748 7.010095 45 H 6.334667 6.778338 8.536370 6.903463 4.844097 46 H 4.532831 5.264221 6.169603 4.508850 3.696784 47 H 8.270928 8.662825 10.352207 8.616733 6.853835 48 H 7.006267 7.557928 8.525001 6.865064 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615364 6.742379 0.000000 19 C 1.380260 2.780152 7.969870 0.000000 20 C 2.748972 1.388059 8.079896 2.420648 0.000000 21 C 3.407106 4.184608 6.827415 4.135681 4.806608 22 C 6.628385 7.217785 1.368491 7.981919 8.490687 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882761 7.712196 1.466539 9.226652 9.080716 25 C 4.524143 4.141766 7.339658 5.119408 4.773091 26 C 9.087948 9.062177 2.503222 10.448882 10.429422 27 C 8.080592 7.490807 2.473506 9.369318 8.856302 28 C 10.278249 10.049340 3.768726 11.629358 11.426804 29 C 9.395695 8.652376 3.749719 10.665827 10.004926 30 C 10.421168 9.870803 4.258878 11.732893 11.239275 31 C 11.763400 11.084559 5.685850 13.059110 12.440949 32 H 2.761759 3.825376 4.306044 3.978370 4.790930 33 H 4.117378 4.453928 3.620379 5.440109 5.704639 34 H 2.948041 4.201847 4.640075 4.234937 5.203988 35 H 4.565108 3.785443 4.040205 5.581767 4.945749 36 H 3.392043 2.932269 5.317089 4.167113 3.785121 37 H 4.566472 4.565653 4.302539 5.519625 5.515042 38 H 3.951703 2.849635 4.889369 4.998414 4.158075 39 H 3.342594 1.079652 6.516063 3.859752 2.143161 40 H 2.146629 3.858968 8.634292 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347075 4.695077 7.056063 4.011914 5.209939 43 H 7.540482 8.249450 2.209884 8.885542 9.510649 44 H 5.392255 4.655814 8.078520 5.858956 5.169131 45 H 9.207797 9.451657 2.733430 10.575125 10.796494 46 H 7.322504 6.538632 2.658010 8.563287 7.889360 47 H 11.205110 11.073961 4.641720 12.566689 12.451512 48 H 9.735436 8.736714 4.614400 10.947479 10.051543 21 22 23 24 25 21 C 0.000000 22 C 6.789137 0.000000 23 C 4.762117 8.798594 0.000000 24 C 7.882195 2.532677 9.735012 0.000000 25 C 2.086167 7.653713 5.206243 8.108679 0.000000 26 C 8.907660 3.020792 11.032398 1.398810 9.207562 27 C 8.111454 3.764150 9.684020 1.398536 7.999529 28 C 9.985944 4.400318 12.127092 2.417286 10.082405 29 C 9.280278 4.943581 10.909288 2.417777 8.988132 30 C 10.159219 5.203886 12.076000 2.792550 9.986318 31 C 11.412256 6.607490 13.340244 4.219541 11.096472 32 H 4.768282 4.222754 4.825172 5.677406 5.909049 33 H 3.240016 3.777754 6.089209 4.646049 3.879409 34 H 2.643092 4.398640 5.188979 5.923295 4.126215 35 H 6.313829 4.841990 5.709867 4.819755 6.491903 36 H 5.974153 5.788541 4.302603 6.341010 6.424102 37 H 6.864558 4.693782 5.912123 5.331252 7.509909 38 H 3.744710 5.588007 5.046294 5.588222 3.223238 39 H 4.671426 7.182137 3.363702 7.315514 4.221533 40 H 4.585877 8.498536 2.156133 9.954775 5.815701 41 H 5.639089 9.353120 2.136565 9.739184 5.283315 42 H 1.077135 6.816052 4.893467 8.224447 3.142609 43 H 7.505035 1.076257 9.765652 2.938770 8.437298 44 H 3.126887 8.501794 5.732296 8.719267 1.077002 45 H 9.007704 2.723256 11.278556 2.156182 9.526666 46 H 7.524527 4.024157 8.780407 2.138874 7.309321 47 H 10.823539 5.059515 13.114787 3.397059 10.978046 48 H 9.645230 5.881633 11.057948 3.397750 9.138212 26 27 28 29 30 26 C 0.000000 27 C 2.408882 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382063 2.420893 0.000000 30 C 2.405012 2.404678 1.398819 1.397614 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799706 6.115558 8.060041 7.489739 8.366107 33 H 5.697488 4.984035 6.802428 6.215223 7.030169 34 H 6.919436 6.431161 8.153800 7.742763 8.521774 35 H 6.168254 4.571806 7.093146 5.752144 6.919119 36 H 7.648409 6.265839 8.688123 7.493905 8.624614 37 H 6.513101 5.466413 7.587187 6.705934 7.675125 38 H 6.888452 5.279106 7.750006 6.355821 7.521714 39 H 8.694037 6.916195 9.573261 7.985583 9.262330 40 H 11.120171 10.203252 12.349183 11.527115 12.540345 41 H 11.113089 9.382153 12.035774 10.450998 11.738707 42 H 9.184596 8.609201 10.342349 9.833541 10.642227 43 H 2.912384 4.307187 4.245364 5.305692 5.284009 44 H 9.821021 8.469838 10.594116 9.349882 10.381433 45 H 1.080751 3.393687 2.125840 3.862989 3.379159 46 H 3.382622 1.079685 3.861644 2.141849 3.387870 47 H 2.140646 3.862302 1.080259 3.398826 2.151381 48 H 3.862668 2.141809 3.398982 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347382 3.321931 0.000000 34 H 9.890928 2.564461 1.773120 0.000000 35 H 8.154594 3.051489 4.236469 4.682863 0.000000 36 H 9.893366 2.504638 4.716476 4.516015 1.771004 37 H 8.972777 2.479602 4.892105 4.822744 1.768409 38 H 8.692910 4.021730 2.539363 3.480366 3.449258 39 H 10.407865 4.271532 4.487460 4.651995 3.446744 40 H 13.893062 4.515339 6.118425 4.701977 6.465988 41 H 12.875874 5.759305 6.552778 6.205853 5.491416 42 H 11.941595 4.685888 3.632950 2.541505 6.705540 43 H 6.617417 5.156685 4.593976 5.158960 5.900066 44 H 11.403714 6.843407 4.766237 5.174156 7.101240 45 H 4.570840 6.836186 5.865080 6.895727 6.652757 46 H 4.586158 5.541067 4.534850 5.966270 3.686439 47 H 2.666695 8.938638 7.669737 8.971539 8.119361 48 H 2.667234 8.011649 6.727860 8.300374 5.950398 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930604 4.789795 0.000000 39 H 3.049328 4.601037 2.388795 0.000000 40 H 4.991484 6.190305 5.969468 4.938538 0.000000 41 H 4.431841 6.197456 4.713948 2.494737 4.285381 42 H 6.209075 6.989459 4.556531 5.338215 4.226677 43 H 6.830710 5.667178 6.563035 8.233774 9.336172 44 H 7.100962 8.264488 3.740772 4.579056 6.583808 45 H 7.983009 6.760824 7.385049 9.195133 11.159217 46 H 5.409531 4.816188 4.412917 5.909696 9.447298 47 H 9.682679 8.515707 8.761916 10.623769 13.249890 48 H 7.714819 7.085970 6.473683 7.966010 11.864682 41 42 43 44 45 41 H 0.000000 42 H 6.128482 0.000000 43 H 10.391954 7.462601 0.000000 44 H 5.479789 4.155135 9.288957 0.000000 45 H 11.553216 9.164799 2.250796 10.217565 0.000000 46 H 8.368583 8.082314 4.773559 7.752174 4.281213 47 H 13.082183 11.134979 4.694808 11.497497 2.449594 48 H 10.391716 10.284495 6.323471 9.390673 4.943331 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897518 0.0621769 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1216571424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0818345713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000004 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2316 2229. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2390 760. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 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 0.000000658 -0.000003478 -0.000002058 2 9 0.000000496 -0.000003634 -0.000001024 3 9 0.000000101 -0.000000268 -0.000000853 4 8 -0.000000140 0.000001307 0.000000581 5 7 -0.000001012 -0.000001859 0.000003378 6 7 0.000000231 0.000000061 -0.000001316 7 7 -0.000000669 -0.000000057 0.000004042 8 7 -0.000001312 -0.000002773 0.000005107 9 7 -0.000000407 0.000005271 0.000000719 10 6 -0.000000069 -0.000000521 -0.000000021 11 6 0.000000495 -0.000000603 -0.000002004 12 6 -0.000000297 -0.000002160 0.000001182 13 6 0.000000047 -0.000000388 -0.000000123 14 6 0.000000765 0.000001141 -0.000003193 15 6 0.000000563 -0.000000967 -0.000001903 16 6 0.000000364 -0.000001901 -0.000000838 17 6 0.000000000 0.000001344 0.000000091 18 6 0.000000407 -0.000000576 -0.000001441 19 6 0.000000188 -0.000002001 -0.000000989 20 6 -0.000000055 0.000001427 -0.000000208 21 6 -0.000000593 -0.000002805 0.000003553 22 6 0.000000399 -0.000002426 -0.000001578 23 6 0.000000270 -0.000000294 -0.000000377 24 6 0.000000105 0.000000651 -0.000001007 25 6 -0.000001359 -0.000000529 0.000005413 26 6 0.000000232 0.000000021 -0.000000928 27 6 0.000000012 0.000002534 -0.000000303 28 6 0.000000150 0.000001264 -0.000000733 29 6 0.000000042 0.000003752 0.000000085 30 6 -0.000000150 0.000003025 -0.000000057 31 6 -0.000000353 0.000004408 0.000000476 32 1 0.000000683 -0.000001927 -0.000002531 33 1 -0.000000322 -0.000001704 0.000001633 34 1 -0.000000060 -0.000003265 0.000000823 35 1 0.000000537 0.000002268 -0.000002656 36 1 0.000000716 0.000001321 -0.000003416 37 1 0.000001102 0.000000727 -0.000004624 38 1 -0.000000467 0.000001569 0.000001920 39 1 -0.000000195 0.000002615 0.000000342 40 1 0.000000475 -0.000003266 -0.000001268 41 1 -0.000000128 0.000002702 0.000000049 42 1 -0.000000508 -0.000004400 0.000003029 43 1 0.000000547 -0.000003424 -0.000001593 44 1 -0.000001564 0.000000344 0.000006375 45 1 0.000000358 -0.000001458 -0.000001214 46 1 -0.000000065 0.000003048 -0.000000406 47 1 0.000000073 0.000000676 -0.000000529 48 1 -0.000000291 0.000005207 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006375 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 0.000000441 RMS 0.000000086 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 5.91D-12 DEPred=-4.03D-11 R=-1.47D-01 Trust test=-1.47D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.19823908D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47655 0.52345 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 -0.00000 0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53145 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49525 -0.00000 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3.13802 0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D98 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D99 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D100 3.14055 -0.00000 0.00000 -0.00000 0.00000 3.14055 D101 -3.13887 -0.00000 -0.00000 -0.00000 -0.00000 -3.13887 D102 0.00940 -0.00000 -0.00000 0.00000 -0.00000 0.00940 D103 0.00287 0.00000 -0.00000 0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 -0.00000 0.00000 -0.00000 -3.13205 D105 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D107 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 -0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D111 3.13306 -0.00000 0.00000 -0.00000 0.00000 3.13306 D112 -0.00510 0.00000 0.00000 -0.00000 0.00000 -0.00510 D113 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 -0.00000 0.00000 -0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.13990 0.00000 -0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 -0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14156 0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 -0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.775428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573174 2.602393 2 9 0 -3.555965 -0.942254 1.735047 3 9 0 -6.925342 -0.954855 -1.503798 4 8 0 -0.782271 0.312672 -1.216039 5 7 0 -2.180273 1.986194 0.808035 6 7 0 1.562383 -1.045279 0.237844 7 7 0 -1.971434 2.726865 -0.301244 8 7 0 -3.793165 3.458434 0.801921 9 7 0 8.655571 0.780430 -1.744295 10 6 0 -1.502347 -0.185905 -0.116570 11 6 0 -0.864623 -1.548213 0.272392 12 6 0 -1.373796 0.812791 1.053170 13 6 0 -2.968284 -0.396086 -0.486351 14 6 0 -0.773473 -2.475659 -0.936034 15 6 0 0.490710 -1.367170 0.889012 16 6 0 -3.929218 -0.766695 0.446883 17 6 0 -3.407849 -0.222485 -1.795840 18 6 0 2.654874 -0.936546 1.066533 19 6 0 -5.260995 -0.960854 0.140629 20 6 0 -4.735427 -0.407300 -2.156520 21 6 0 -3.275406 2.425747 1.441460 22 6 0 2.395060 -1.185982 2.386777 23 6 0 -5.638979 -0.773569 -1.176842 24 6 0 3.951076 -0.572954 0.484814 25 6 0 -2.963671 3.596882 -0.256586 26 6 0 5.120255 -0.544703 1.252206 27 6 0 4.025832 -0.245072 -0.872687 28 6 0 6.330430 -0.196283 0.684969 29 6 0 5.231499 0.104048 -1.451118 30 6 0 6.392594 0.130819 -0.673646 31 6 0 7.641061 0.489398 -1.264457 32 1 0 -1.520559 -1.988215 1.024423 33 1 0 -0.330046 1.111107 1.134367 34 1 0 -1.696949 0.379139 1.994458 35 1 0 -0.096416 -2.052518 -1.673589 36 1 0 -1.753605 -2.609448 -1.390731 37 1 0 -0.395708 -3.450314 -0.632504 38 1 0 -1.018349 1.250852 -1.305929 39 1 0 -2.679193 0.058489 -2.541334 40 1 0 -5.972367 -1.243637 0.900849 41 1 0 -5.069649 -0.271759 -3.174080 42 1 0 -3.644159 1.973914 2.347047 43 1 0 3.069484 -1.163974 3.225227 44 1 0 -3.084412 4.355385 -1.011587 45 1 0 5.089831 -0.802549 2.301307 46 1 0 3.122173 -0.267591 -1.463122 47 1 0 7.229054 -0.178227 1.284226 48 1 0 5.281135 0.356918 -2.500313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430258 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523469 4.239944 6.279073 0.000000 5 N 4.942818 3.365664 6.042353 2.975224 0.000000 6 N 2.557727 5.333828 8.665043 3.074932 4.849992 7 N 5.855501 4.485494 6.288275 2.842408 1.350076 8 N 7.009356 4.504781 5.882517 4.799319 2.183792 9 N 9.330047 12.813863 15.679091 9.464180 11.197489 10 C 3.789014 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122478 6.343441 2.384346 3.809184 12 C 3.545651 2.882188 6.362573 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411107 2.823412 14 C 3.953876 4.150695 6.362445 2.802369 4.992895 15 C 1.743993 4.155948 7.803421 2.978857 4.287861 16 C 5.207842 1.352592 3.580129 3.719357 3.281408 17 C 6.196309 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246716 9.919046 4.310991 5.655783 19 C 6.517454 2.334446 2.339707 4.849885 4.315249 20 C 7.349438 4.101414 2.349807 4.126779 4.587615 21 C 5.786427 3.392394 5.781440 4.212256 1.339309 22 C 1.710950 5.991566 10.102470 5.032066 5.786951 23 C 7.459578 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619392 11.063313 5.107035 6.651853 25 C 6.974164 4.992111 6.161873 4.057719 2.083613 26 C 4.695260 8.698735 12.363665 6.455009 7.739538 27 C 4.961882 8.047981 10.992285 4.852507 6.805815 28 C 6.066075 9.969953 13.456658 7.379932 8.786946 29 C 6.276552 9.405633 12.202985 6.021978 7.973745 30 C 6.749781 10.292091 13.387878 7.197636 8.895609 31 C 8.172932 11.679899 14.639783 8.425325 10.148607 32 H 2.789928 2.396226 6.055694 3.295273 4.034598 33 H 3.242040 3.870873 7.397705 2.523175 2.072585 34 H 3.183086 2.295499 6.430664 3.338914 2.055196 35 H 4.383786 4.981964 6.918665 2.504770 5.178041 36 H 4.821769 3.974736 5.431145 3.084282 5.112391 37 H 3.909442 4.677914 7.044330 3.827533 5.900462 38 H 5.133294 4.527334 6.308476 0.971594 2.521833 39 H 6.389699 4.478577 4.486996 2.327945 3.896568 40 H 6.934936 2.574047 2.602669 5.817251 4.982008 41 H 8.297134 5.180765 2.588447 4.749430 5.413325 42 H 5.647110 2.981000 5.845756 4.862685 2.124069 43 H 2.443400 6.794584 11.059112 6.061464 6.582274 44 H 7.928048 5.985929 6.572188 4.656734 3.121146 45 H 4.425355 8.665447 12.604222 6.935202 7.928516 46 H 4.888331 7.435118 10.071075 3.955053 6.193031 47 H 6.764523 10.821443 14.447255 8.406762 9.666795 48 H 7.096621 9.885366 12.317138 6.198082 8.323000 6 7 8 9 10 6 N 0.000000 7 N 5.196878 0.000000 8 N 7.020221 2.251859 0.000000 9 N 7.587845 10.899736 12.985605 0.000000 10 C 3.202609 2.956075 4.401441 10.332792 0.000000 11 C 2.478809 4.453131 5.824369 10.006183 1.553662 12 C 3.569079 2.419770 3.593870 10.412255 1.543442 13 C 4.633881 3.283412 4.146975 11.750771 1.526396 14 C 2.979966 5.376275 6.881315 10.008110 2.538849 15 C 1.294650 4.923411 6.453342 8.843724 2.525640 16 C 5.502635 4.074011 4.242202 12.867469 2.558222 17 C 5.432869 3.604965 4.521725 12.105148 2.540123 18 C 1.375531 6.057567 7.807885 6.845226 4.386990 19 C 6.824592 4.961424 4.703397 14.151177 3.846314 20 C 6.767747 4.572165 4.958239 13.449887 3.829258 21 C 6.074612 2.197277 1.320427 12.458102 3.520216 22 C 2.308910 6.449969 7.897879 7.754129 4.738848 23 C 7.344030 5.144958 5.023185 14.389964 4.310597 24 C 2.447435 6.825160 8.736470 5.378926 5.500117 25 C 6.502252 1.320401 1.351911 12.047923 4.057653 26 C 3.733358 7.962940 9.781458 4.820109 6.772086 27 C 2.818189 6.717601 8.812320 4.821393 5.579962 28 C 4.863640 8.856544 10.763727 3.501652 7.873689 29 C 4.199519 7.751363 9.888005 3.502529 6.870937 30 C 5.054203 8.765564 10.816654 2.586377 7.920906 31 C 6.446896 9.916355 11.992773 1.159385 9.239891 32 H 3.318488 4.918603 5.905949 10.903431 2.133194 33 H 3.005834 2.714002 4.196863 9.441258 2.149738 34 H 3.967103 3.295058 3.911308 11.014262 2.193988 35 H 2.723916 5.314275 7.082704 9.199341 2.808058 36 H 4.011814 5.450749 6.766589 10.952955 2.749577 37 H 3.221152 6.383587 7.831417 10.052906 3.485283 38 H 3.783600 2.023951 4.125052 9.695266 1.926941 39 H 5.189711 3.555159 4.896725 11.385663 2.706321 40 H 7.566464 5.763452 5.183453 15.002340 4.704787 41 H 7.498226 5.181106 5.599316 13.839546 4.699082 42 H 6.377487 3.221550 2.147887 13.017175 3.914280 43 H 3.348119 7.279113 8.621776 7.725362 5.746814 44 H 7.233322 2.096517 2.143750 12.294078 4.891554 45 H 4.093860 8.312130 9.965528 5.620250 7.048631 46 H 2.435370 6.021757 8.175303 5.638785 4.817267 47 H 5.827337 9.777641 11.616679 3.482228 8.843057 48 H 4.826259 7.940549 10.142341 3.483926 7.210584 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873248 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846004 4.482389 17 C 3.535978 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392099 5.858622 4.258251 2.213720 19 C 4.437391 4.369081 2.443070 4.857128 5.814402 20 C 4.710034 4.805340 2.431540 4.633010 6.124469 21 C 4.792802 2.523592 3.431256 5.994659 5.373550 22 C 3.902226 4.469662 6.135492 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160257 6.495629 24 C 4.918049 5.531507 6.989419 5.287765 3.573274 25 C 5.581919 3.463282 3.999575 6.491100 6.155237 26 C 6.147019 6.637402 8.274608 6.576703 4.716042 27 C 5.189021 5.829578 7.006406 5.292718 4.106066 28 C 7.332580 7.778747 9.374327 7.634700 5.959442 29 C 6.546996 7.099556 8.271478 6.555905 5.487784 30 C 7.508751 7.985223 9.377567 7.629882 6.286344 31 C 8.880339 9.313625 10.674630 8.927699 7.694920 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165103 2.622154 34 H 2.715320 1.085590 2.893386 4.194099 3.009560 35 H 2.152047 4.156550 3.521495 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752822 3.734845 39 H 3.713652 3.897883 2.124422 3.553965 4.883447 40 H 5.155267 5.039738 3.415726 5.649825 6.464268 41 H 5.584778 5.718848 3.413953 5.321950 6.973251 42 H 4.943217 2.859523 3.755243 6.230423 5.512336 43 H 4.933971 5.326178 7.128822 5.814201 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010093 45 H 6.334669 6.778321 8.536362 6.903478 4.844099 46 H 4.532830 5.264284 6.169624 4.508818 3.696783 47 H 8.270930 8.662825 10.352203 8.616739 6.853836 48 H 7.006266 7.557987 8.525021 6.865037 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742379 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407101 4.184588 6.827430 4.135673 4.806586 22 C 6.628385 7.217782 1.368491 7.981920 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882766 7.712198 1.466539 9.226656 9.080717 25 C 4.524152 4.141758 7.339663 5.119417 4.773085 26 C 9.087948 9.062173 2.503222 10.448882 10.429418 27 C 8.080605 7.490817 2.473507 9.369328 8.856309 28 C 10.278251 10.049338 3.768726 11.629360 11.426801 29 C 9.395708 8.652387 3.749720 10.665838 10.004933 30 C 10.421177 9.870808 4.258878 11.732900 11.239277 31 C 11.763410 11.084564 5.685850 13.059117 12.440952 32 H 2.761758 3.825383 4.306044 3.978370 4.790936 33 H 4.117379 4.453925 3.620391 5.440109 5.704636 34 H 2.948042 4.201844 4.640090 4.234937 5.203985 35 H 4.565097 3.785440 4.040205 5.581755 4.945744 36 H 3.392028 2.932274 5.317088 4.167098 3.785123 37 H 4.566462 4.565657 4.302535 5.519616 5.515045 38 H 3.951709 2.849640 4.889361 4.998422 4.158081 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347061 4.695053 7.056083 4.011895 5.209910 43 H 7.540481 8.249446 2.209884 8.885543 9.510646 44 H 5.392266 4.655809 8.078522 5.858968 5.169128 45 H 9.207791 9.451649 2.733430 10.575121 10.796487 46 H 7.322523 6.538649 2.658011 8.563302 7.889372 47 H 11.205109 11.073955 4.641720 12.566688 12.451507 48 H 9.735455 8.736730 4.614400 10.947493 10.051554 21 22 23 24 25 21 C 0.000000 22 C 6.789138 0.000000 23 C 4.762100 8.798593 0.000000 24 C 7.882221 2.532677 9.735014 0.000000 25 C 2.086167 7.653702 5.206244 8.108694 0.000000 26 C 8.907666 3.020791 11.032396 1.398810 9.207553 27 C 8.111512 3.764151 9.684028 1.398536 7.999584 28 C 9.985961 4.400317 12.127092 2.417286 10.082408 29 C 9.280341 4.943582 10.909295 2.417778 8.988193 30 C 10.159261 5.203886 12.076004 2.792551 9.986352 31 C 11.412304 6.607491 13.340248 4.219541 11.096513 32 H 4.768277 4.222755 4.825175 5.677405 5.909049 33 H 3.240020 3.777744 6.089208 4.646072 3.879408 34 H 2.643093 4.398642 5.188977 5.923317 4.126215 35 H 6.313822 4.841995 5.709857 4.819752 6.491899 36 H 5.974142 5.788544 4.302596 6.341006 6.424101 37 H 6.864552 4.693788 5.912119 5.331241 7.509908 38 H 3.744707 5.587988 5.046302 5.588221 3.223237 39 H 4.671405 7.182133 3.363702 7.315515 4.221519 40 H 4.585874 8.498538 2.156133 9.954779 5.815714 41 H 5.639065 9.353118 2.136565 9.739183 5.283303 42 H 1.077135 6.816061 4.893441 8.224478 3.142609 43 H 7.505035 1.076257 9.765651 2.938771 8.437282 44 H 3.126886 8.501779 5.732302 8.719279 1.077002 45 H 9.007687 2.723255 11.278551 2.156183 9.526631 46 H 7.524605 4.024159 8.780419 2.138874 7.309403 47 H 10.823543 5.059514 13.114784 3.397059 10.978032 48 H 9.645311 5.881634 11.057959 3.397750 9.138299 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115556 8.060042 7.489736 8.366107 33 H 5.697489 4.984091 6.802439 6.215279 7.030204 34 H 6.919443 6.431204 8.153814 7.742807 8.521804 35 H 6.168261 4.571787 7.093149 5.752125 6.919112 36 H 7.648414 6.265823 8.688125 7.493889 8.624607 37 H 6.513107 5.466378 7.587186 6.705899 7.675107 38 H 6.888435 5.279134 7.749996 6.355851 7.521725 39 H 8.694031 6.916205 9.573257 7.985593 9.262333 40 H 11.120172 10.203262 12.349186 11.527125 12.540353 41 H 11.113084 9.382158 12.035770 10.451003 11.738708 42 H 9.184610 8.609260 10.342374 9.833604 10.642274 43 H 2.912383 4.307190 4.245363 5.305695 5.284010 44 H 9.821007 8.469892 10.594113 9.349943 10.381465 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347421 3.321928 0.000000 34 H 9.890961 2.564459 1.773120 0.000000 35 H 8.154586 3.051489 4.236475 4.682865 0.000000 36 H 9.893358 2.504637 4.716478 4.516012 1.771004 37 H 8.972756 2.479602 4.892106 4.822745 1.768409 38 H 8.692923 4.021730 2.539358 3.480365 3.449259 39 H 10.407869 4.271540 4.487457 4.651992 3.446747 40 H 13.893070 4.515337 6.118426 4.701977 6.465974 41 H 12.875875 5.759313 6.552775 6.205849 5.491412 42 H 11.941647 4.685881 3.632956 2.541506 6.705531 43 H 6.617418 5.156685 4.593963 5.158960 5.900071 44 H 11.403753 6.843408 4.766235 5.174156 7.101238 45 H 4.570839 6.836190 5.865057 6.895718 6.652773 46 H 4.586158 5.541064 4.534928 5.966327 3.686404 47 H 2.666694 8.938640 7.669735 8.971545 8.119369 48 H 2.667234 8.011645 6.727932 8.300429 5.950371 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930612 4.789796 0.000000 39 H 3.049342 4.601047 2.388798 0.000000 40 H 4.991466 6.190292 5.969476 4.938538 0.000000 41 H 4.431847 6.197462 4.713954 2.494737 4.285381 42 H 6.209057 6.989450 4.556526 5.338191 4.226663 43 H 6.830714 5.667186 6.563014 8.233768 9.336174 44 H 7.100964 8.264488 3.740772 4.579043 6.583824 45 H 7.983022 6.760847 7.385017 9.195123 11.159215 46 H 5.409505 4.816133 4.412970 5.909714 9.447311 47 H 9.682685 8.515716 8.761897 10.623761 13.249891 48 H 7.714795 7.085921 6.473730 7.966026 11.864695 41 42 43 44 45 41 H 0.000000 42 H 6.128451 0.000000 43 H 10.391951 7.462610 0.000000 44 H 5.479781 4.155135 9.288937 0.000000 45 H 11.553208 9.164793 2.250791 10.217524 0.000000 46 H 8.368592 8.082387 4.773562 7.752257 4.281213 47 H 13.082176 11.134993 4.694807 11.497477 2.449593 48 H 10.391724 10.284574 6.323474 9.390763 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1213038025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814812225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3458 795. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3380 3123. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000620 -0.000003353 -0.000002103 2 9 0.000000389 -0.000003624 -0.000000942 3 9 0.000000199 -0.000000253 -0.000000794 4 8 -0.000000229 0.000001451 0.000000611 5 7 -0.000000544 -0.000001840 0.000002940 6 7 0.000000352 0.000000198 -0.000001355 7 7 -0.000001056 -0.000000216 0.000004024 8 7 -0.000001133 -0.000002298 0.000005100 9 7 -0.000000387 0.000005351 0.000000728 10 6 0.000000022 -0.000000352 -0.000000058 11 6 0.000000529 -0.000000672 -0.000001937 12 6 -0.000000237 -0.000001942 0.000001340 13 6 0.000000102 -0.000000316 -0.000000282 14 6 0.000000736 0.000001026 -0.000003239 15 6 0.000000459 -0.000001091 -0.000001788 16 6 0.000000283 -0.000001942 -0.000000673 17 6 -0.000000085 0.000001338 0.000000001 18 6 0.000000383 -0.000000562 -0.000001285 19 6 0.000000234 -0.000001979 -0.000000907 20 6 -0.000000000 0.000001393 -0.000000137 21 6 -0.000000838 -0.000003123 0.000003700 22 6 0.000000523 -0.000002520 -0.000001703 23 6 0.000000183 -0.000000256 -0.000000655 24 6 0.000000162 0.000000643 -0.000000867 25 6 -0.000001221 -0.000000732 0.000005341 26 6 0.000000220 -0.000000013 -0.000000951 27 6 0.000000003 0.000002566 -0.000000392 28 6 0.000000050 0.000001168 -0.000000485 29 6 -0.000000154 0.000003781 -0.000000011 30 6 -0.000000113 0.000003081 -0.000000027 31 6 -0.000000277 0.000004318 0.000000392 32 1 0.000000691 -0.000001939 -0.000002533 33 1 -0.000000339 -0.000001693 0.000001692 34 1 -0.000000066 -0.000003355 0.000000805 35 1 0.000000570 0.000002297 -0.000002710 36 1 0.000000756 0.000001334 -0.000003390 37 1 0.000001094 0.000000744 -0.000004628 38 1 -0.000000519 0.000001452 0.000001940 39 1 -0.000000200 0.000002614 0.000000387 40 1 0.000000436 -0.000003268 -0.000001235 41 1 -0.000000120 0.000002689 0.000000072 42 1 -0.000000592 -0.000004509 0.000003145 43 1 0.000000537 -0.000003445 -0.000001649 44 1 -0.000001563 0.000000349 0.000006381 45 1 0.000000368 -0.000001484 -0.000001263 46 1 -0.000000032 0.000003083 -0.000000413 47 1 0.000000094 0.000000652 -0.000000530 48 1 -0.000000291 0.000005252 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006381 RMS 0.000001917 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 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -3.18D-12 DEPred=-3.78D-11 R= 8.43D-02 Trust test= 8.43D-02 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.63928518D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 0.00000 0.00000 -0.00000 -0.00000 1.92979 A12 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88989 -0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 -0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 -0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 -0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 -0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92431 0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 -0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 0.00000 0.00000 0.00000 0.00000 2.13212 A63 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 0.00000 0.00000 0.00000 0.00000 2.00433 A67 2.12302 -0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 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0.00940 D103 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13306 0.00000 0.00000 -0.00000 -0.00000 3.13306 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.239400D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573184 2.602393 2 9 0 -3.555964 -0.942247 1.735050 3 9 0 -6.925345 -0.954851 -1.503792 4 8 0 -0.782271 0.312665 -1.216044 5 7 0 -2.180267 1.986195 0.808028 6 7 0 1.562381 -1.045280 0.237845 7 7 0 -1.971430 2.726860 -0.301254 8 7 0 -3.793153 3.458441 0.801916 9 7 0 8.655564 0.780449 -1.744290 10 6 0 -1.502346 -0.185909 -0.116572 11 6 0 -0.864624 -1.548217 0.272393 12 6 0 -1.373791 0.812790 1.053165 13 6 0 -2.968284 -0.396087 -0.486350 14 6 0 -0.773475 -2.475666 -0.936032 15 6 0 0.490708 -1.367174 0.889013 16 6 0 -3.929218 -0.766691 0.446886 17 6 0 -3.407850 -0.222491 -1.795840 18 6 0 2.654872 -0.936550 1.066534 19 6 0 -5.260996 -0.960848 0.140634 20 6 0 -4.735429 -0.407304 -2.156518 21 6 0 -3.275395 2.425753 1.441455 22 6 0 2.395060 -1.185991 2.386778 23 6 0 -5.638980 -0.773567 -1.176837 24 6 0 3.951074 -0.572954 0.484816 25 6 0 -2.963663 3.596881 -0.256595 26 6 0 5.120255 -0.544716 1.252204 27 6 0 4.025827 -0.245055 -0.872681 28 6 0 6.330430 -0.196291 0.684969 29 6 0 5.231492 0.104069 -1.451112 30 6 0 6.392590 0.130828 -0.673642 31 6 0 7.641055 0.489412 -1.264453 32 1 0 -1.520561 -1.988216 1.024425 33 1 0 -0.330041 1.111104 1.134360 34 1 0 -1.696944 0.379141 1.994455 35 1 0 -0.096418 -2.052526 -1.673587 36 1 0 -1.753607 -2.609453 -1.390728 37 1 0 -0.395713 -3.450320 -0.632499 38 1 0 -1.018349 1.250844 -1.305937 39 1 0 -2.679194 0.058479 -2.541336 40 1 0 -5.972368 -1.243626 0.900856 41 1 0 -5.069651 -0.271767 -3.174078 42 1 0 -3.644146 1.973925 2.347046 43 1 0 3.069484 -1.163985 3.225227 44 1 0 -3.084404 4.355382 -1.011599 45 1 0 5.089834 -0.802576 2.301302 46 1 0 3.122165 -0.267565 -1.463114 47 1 0 7.229055 -0.178245 1.284223 48 1 0 5.281126 0.356952 -2.500303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430258 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523474 4.239944 6.279072 0.000000 5 N 4.942823 3.365662 6.042353 2.975224 0.000000 6 N 2.557727 5.333826 8.665043 3.074931 4.849986 7 N 5.855508 4.485491 6.288272 2.842407 1.350076 8 N 7.009360 4.504780 5.882522 4.799320 2.183792 9 N 9.330046 12.813856 15.679089 9.464175 11.197472 10 C 3.789017 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122479 6.343441 2.384346 3.809184 12 C 3.545657 2.882187 6.362573 2.397776 1.444774 13 C 4.969490 2.361838 4.123801 2.411107 2.823412 14 C 3.953873 4.150699 6.362447 2.802369 4.992895 15 C 1.743993 4.155948 7.803420 2.978859 4.287860 16 C 5.207842 1.352592 3.580129 3.719357 3.281407 17 C 6.196310 3.606545 3.604776 2.741573 3.628413 18 C 2.534032 6.246714 9.919046 4.310992 5.655778 19 C 6.517454 2.334446 2.339707 4.849885 4.315248 20 C 7.349438 4.101414 2.349807 4.126779 4.587616 21 C 5.786431 3.392394 5.781445 4.212257 1.339309 22 C 1.710950 5.991565 10.102470 5.032069 5.786953 23 C 7.459578 3.584201 1.339588 4.976853 4.849606 24 C 3.972343 7.619388 11.063313 5.107034 6.651845 25 C 6.974170 4.992109 6.161874 4.057719 2.083613 26 C 4.695260 8.698733 12.363665 6.455011 7.739536 27 C 4.961882 8.047974 10.992282 4.852500 6.805795 28 C 6.066075 9.969950 13.456658 7.379932 8.786941 29 C 6.276551 9.405626 12.202982 6.021970 7.973724 30 C 6.749781 10.292086 13.387877 7.197631 8.895594 31 C 8.172932 11.679894 14.639781 8.425320 10.148591 32 H 2.789928 2.396228 6.055692 3.295273 4.034598 33 H 3.242047 3.870873 7.397706 2.523175 2.072586 34 H 3.183090 2.295499 6.430664 3.338914 2.055196 35 H 4.383784 4.981966 6.918668 2.504770 5.178041 36 H 4.821767 3.974740 5.431147 3.084280 5.112392 37 H 3.909438 4.677918 7.044332 3.827533 5.900462 38 H 5.133300 4.527333 6.308474 0.971594 2.521832 39 H 6.389701 4.478577 4.486996 2.327944 3.896569 40 H 6.934936 2.574047 2.602669 5.817251 4.982007 41 H 8.297134 5.180765 2.588447 4.749430 5.413326 42 H 5.647112 2.981002 5.845763 4.862687 2.124070 43 H 2.443400 6.794583 11.059112 6.061468 6.582276 44 H 7.928054 5.985926 6.572188 4.656734 3.121146 45 H 4.425356 8.665447 12.604223 6.935207 7.928522 46 H 4.888330 7.435110 10.071072 3.955039 6.193004 47 H 6.764524 10.821441 14.447255 8.406764 9.666794 48 H 7.096621 9.885358 12.317134 6.198070 8.322972 6 7 8 9 10 6 N 0.000000 7 N 5.196873 0.000000 8 N 7.020215 2.251859 0.000000 9 N 7.587845 10.899719 12.985582 0.000000 10 C 3.202606 2.956073 4.401443 10.332786 0.000000 11 C 2.478809 4.453130 5.824370 10.006182 1.553662 12 C 3.569073 2.419770 3.593870 10.412241 1.543442 13 C 4.633880 3.283410 4.146978 11.750766 1.526396 14 C 2.979969 5.376273 6.881318 10.008114 2.538849 15 C 1.294650 4.923411 6.453341 8.843723 2.525640 16 C 5.502633 4.074008 4.242204 12.867464 2.558222 17 C 5.432868 3.604963 4.521731 12.105144 2.540123 18 C 1.375530 6.057565 7.807880 6.845226 4.386989 19 C 6.824592 4.961421 4.703400 14.151173 3.846314 20 C 6.767747 4.572163 4.958245 13.449884 3.829258 21 C 6.074606 2.197277 1.320427 12.458081 3.520218 22 C 2.308910 6.449973 7.897880 7.754129 4.738850 23 C 7.344029 5.144955 5.023190 14.389961 4.310597 24 C 2.447435 6.825154 8.736460 5.378926 5.500115 25 C 6.502247 1.320401 1.351911 12.047903 4.057654 26 C 3.733357 7.962942 9.781455 4.820109 6.772086 27 C 2.818189 6.717581 8.812298 4.821393 5.579955 28 C 4.863639 8.856541 10.763719 3.501652 7.873687 29 C 4.199518 7.751341 9.887980 3.502529 6.870929 30 C 5.054202 8.765551 10.816637 2.586377 7.920901 31 C 6.446895 9.916340 11.992753 1.159385 9.239886 32 H 3.318489 4.918603 5.905951 10.903431 2.133194 33 H 3.005827 2.714003 4.196862 9.441242 2.149738 34 H 3.967096 3.295058 3.911307 11.014249 2.193988 35 H 2.723918 5.314273 7.082706 9.199344 2.808058 36 H 4.011816 5.450747 6.766592 10.952958 2.749577 37 H 3.221156 6.383586 7.831419 10.052915 3.485283 38 H 3.783599 2.023950 4.125053 9.695257 1.926941 39 H 5.189710 3.555159 4.896731 11.385660 2.706321 40 H 7.566463 5.763448 5.183455 15.002336 4.704787 41 H 7.498226 5.181105 5.599324 13.839544 4.699082 42 H 6.377481 3.221550 2.147887 13.017154 3.914282 43 H 3.348119 7.279118 8.621777 7.725362 5.746815 44 H 7.233317 2.096517 2.143750 12.294057 4.891554 45 H 4.093859 8.312139 9.965534 5.620251 7.048634 46 H 2.435370 6.021728 8.175274 5.638785 4.817256 47 H 5.827337 9.777643 11.616676 3.482228 8.843057 48 H 4.826259 7.940519 10.142308 3.483926 7.210574 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056803 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167485 3.064725 1.389845 3.846007 4.482388 17 C 3.535977 3.650484 1.392163 3.571554 4.870061 18 C 3.659461 4.392095 5.858621 4.258252 2.213720 19 C 4.437391 4.369081 2.443070 4.857131 5.814402 20 C 4.710033 4.805341 2.431540 4.633010 6.124469 21 C 4.792803 2.523592 3.431259 5.994661 5.373549 22 C 3.902226 4.469663 6.135493 4.769060 2.429543 23 C 5.049240 5.067670 2.784220 5.160259 6.495629 24 C 4.918049 5.531500 6.989418 5.287767 3.573274 25 C 5.581919 3.463282 3.999576 6.491100 6.155237 26 C 6.147018 6.637400 8.274608 6.576702 4.716042 27 C 5.189021 5.829562 7.006400 5.292725 4.106066 28 C 7.332580 7.778742 9.374326 7.634701 5.959442 29 C 6.546996 7.099539 8.271472 6.555911 5.487784 30 C 7.508751 7.985212 9.377563 7.629885 6.286343 31 C 8.880339 9.313613 10.674626 8.927702 7.694920 32 H 1.090598 2.804997 2.629300 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165102 2.622153 34 H 2.715320 1.085590 2.893386 4.194099 3.009558 35 H 2.152047 4.156549 3.521497 1.086941 2.716863 36 H 2.163905 4.222396 2.681852 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217063 2.425611 2.680738 3.752822 3.734846 39 H 3.713651 3.897884 2.124422 3.553963 4.883447 40 H 5.155268 5.039738 3.415726 5.649829 6.464268 41 H 5.584777 5.718848 3.413953 5.321950 6.973250 42 H 4.943219 2.859524 3.755248 6.230426 5.512334 43 H 4.933971 5.326179 7.128823 5.814200 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010093 45 H 6.334669 6.778326 8.536364 6.903474 4.844098 46 H 4.532830 5.264262 6.169616 4.508829 3.696783 47 H 8.270930 8.662823 10.352204 8.616738 6.853836 48 H 7.006266 7.557966 8.525013 6.865047 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615366 6.742379 0.000000 19 C 1.380260 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407103 4.184593 6.827424 4.135676 4.806592 22 C 6.628385 7.217783 1.368491 7.981919 8.490686 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882764 7.712197 1.466539 9.226654 9.080716 25 C 4.524151 4.141760 7.339660 5.119416 4.773087 26 C 9.087947 9.062174 2.503222 10.448882 10.429419 27 C 8.080600 7.490813 2.473506 9.369324 8.856306 28 C 10.278249 10.049338 3.768726 11.629359 11.426801 29 C 9.395703 8.652382 3.749720 10.665834 10.004930 30 C 10.421173 9.870805 4.258878 11.732897 11.239275 31 C 11.763405 11.084561 5.685850 13.059113 12.440950 32 H 2.761758 3.825381 4.306044 3.978369 4.790934 33 H 4.117379 4.453926 3.620386 5.440109 5.704637 34 H 2.948042 4.201845 4.640085 4.234937 5.203985 35 H 4.565100 3.785441 4.040206 5.581758 4.945746 36 H 3.392032 2.932273 5.317089 4.167103 3.785123 37 H 4.566465 4.565656 4.302537 5.519618 5.515045 38 H 3.951708 2.849639 4.889362 4.998420 4.158080 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634293 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347066 4.695059 7.056076 4.011901 5.209917 43 H 7.540481 8.249447 2.209884 8.885543 9.510647 44 H 5.392264 4.655810 8.078519 5.858966 5.169129 45 H 9.207793 9.451651 2.733430 10.575122 10.796489 46 H 7.322515 6.538643 2.658010 8.563296 7.889368 47 H 11.205109 11.073956 4.641720 12.566687 12.451508 48 H 9.735447 8.736723 4.614400 10.947487 10.051550 21 22 23 24 25 21 C 0.000000 22 C 6.789138 0.000000 23 C 4.762105 8.798593 0.000000 24 C 7.882211 2.532677 9.735013 0.000000 25 C 2.086167 7.653704 5.206245 8.108686 0.000000 26 C 8.907663 3.020792 11.032396 1.398810 9.207553 27 C 8.111491 3.764151 9.684024 1.398536 7.999563 28 C 9.985953 4.400318 12.127091 2.417286 10.082403 29 C 9.280318 4.943582 10.909292 2.417778 8.988169 30 C 10.159245 5.203886 12.076002 2.792550 9.986337 31 C 11.412285 6.607490 13.340245 4.219541 11.096495 32 H 4.768279 4.222755 4.825174 5.677405 5.909050 33 H 3.240019 3.777746 6.089208 4.646063 3.879408 34 H 2.643093 4.398642 5.188977 5.923309 4.126215 35 H 6.313824 4.841994 5.709860 4.819753 6.491900 36 H 5.974145 5.788543 4.302598 6.341008 6.424101 37 H 6.864554 4.693786 5.912120 5.331246 7.509908 38 H 3.744707 5.587993 5.046300 5.588219 3.223236 39 H 4.671410 7.182134 3.363702 7.315514 4.221522 40 H 4.585876 8.498537 2.156133 9.954777 5.815712 41 H 5.639071 9.353118 2.136565 9.739183 5.283306 42 H 1.077135 6.816059 4.893448 8.224467 3.142609 43 H 7.505035 1.076257 9.765651 2.938771 8.437286 44 H 3.126886 8.501782 5.732301 8.719272 1.077002 45 H 9.007691 2.723256 11.278553 2.156183 9.526640 46 H 7.524578 4.024158 8.780414 2.138874 7.309373 47 H 10.823540 5.059515 13.114784 3.397059 10.978033 48 H 9.645282 5.881634 11.057955 3.397750 9.138266 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799707 6.115557 8.060042 7.489737 8.366107 33 H 5.697487 4.984071 6.802434 6.215258 7.030191 34 H 6.919440 6.431189 8.153809 7.742792 8.521793 35 H 6.168259 4.571794 7.093149 5.752132 6.919115 36 H 7.648413 6.265829 8.688125 7.493895 8.624609 37 H 6.513106 5.466390 7.587188 6.705911 7.675114 38 H 6.888438 5.279122 7.749997 6.355838 7.521718 39 H 8.694032 6.916201 9.573258 7.985588 9.262331 40 H 11.120171 10.203258 12.349184 11.527121 12.540349 41 H 11.113085 9.382156 12.035771 10.451001 11.738707 42 H 9.184605 8.609239 10.342364 9.833582 10.642257 43 H 2.912384 4.307189 4.245364 5.305694 5.284010 44 H 9.821008 8.469870 10.594110 9.349918 10.381449 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862302 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347406 3.321928 0.000000 34 H 9.890949 2.564459 1.773120 0.000000 35 H 8.154590 3.051489 4.236473 4.682865 0.000000 36 H 9.893361 2.504638 4.716477 4.516013 1.771004 37 H 8.972764 2.479602 4.892105 4.822745 1.768409 38 H 8.692916 4.021730 2.539359 3.480365 3.449258 39 H 10.407866 4.271538 4.487458 4.651993 3.446747 40 H 13.893066 4.515337 6.118425 4.701977 6.465978 41 H 12.875874 5.759311 6.552776 6.205849 5.491414 42 H 11.941628 4.685884 3.632955 2.541506 6.705534 43 H 6.617418 5.156685 4.593966 5.158960 5.900069 44 H 11.403734 6.843408 4.766235 5.174156 7.101238 45 H 4.570839 6.836189 5.865063 6.895720 6.652768 46 H 4.586158 5.541064 4.534901 5.966307 3.686416 47 H 2.666694 8.938639 7.669734 8.971542 8.119367 48 H 2.667234 8.011646 6.727906 8.300410 5.950380 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930610 4.789796 0.000000 39 H 3.049339 4.601045 2.388797 0.000000 40 H 4.991471 6.190296 5.969474 4.938538 0.000000 41 H 4.431846 6.197461 4.713952 2.494737 4.285381 42 H 6.209062 6.989453 4.556527 5.338197 4.226668 43 H 6.830713 5.667184 6.563019 8.233770 9.336173 44 H 7.100964 8.264488 3.740772 4.579046 6.583822 45 H 7.983018 6.760840 7.385025 9.195126 11.159215 46 H 5.409514 4.816152 4.412950 5.909707 9.447306 47 H 9.682684 8.515714 8.761900 10.623763 13.249890 48 H 7.714803 7.085938 6.473711 7.966019 11.864690 41 42 43 44 45 41 H 0.000000 42 H 6.128459 0.000000 43 H 10.391952 7.462607 0.000000 44 H 5.479783 4.155135 9.288942 0.000000 45 H 11.553211 9.164795 2.250793 10.217534 0.000000 46 H 8.368589 8.082362 4.773561 7.752226 4.281213 47 H 13.082178 11.134987 4.694807 11.497479 2.449593 48 H 10.391720 10.284546 6.323473 9.390728 4.943330 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897522 0.0621768 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1214869014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0816643238 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2893 1144. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003382 -0.000002059 2 9 0.000000402 -0.000003612 -0.000000997 3 9 0.000000179 -0.000000253 -0.000000810 4 8 -0.000000202 0.000001378 0.000000613 5 7 -0.000000827 -0.000001850 0.000003180 6 7 0.000000280 0.000000162 -0.000001411 7 7 -0.000000847 -0.000000237 0.000004033 8 7 -0.000001176 -0.000002546 0.000005210 9 7 -0.000000400 0.000005315 0.000000732 10 6 -0.000000005 -0.000000387 -0.000000013 11 6 0.000000493 -0.000000670 -0.000001979 12 6 -0.000000256 -0.000001974 0.000001313 13 6 0.000000058 -0.000000353 -0.000000189 14 6 0.000000751 0.000001067 -0.000003243 15 6 0.000000519 -0.000001037 -0.000001822 16 6 0.000000260 -0.000001934 -0.000000755 17 6 -0.000000029 0.000001346 0.000000055 18 6 0.000000330 -0.000000593 -0.000001345 19 6 0.000000297 -0.000001975 -0.000000926 20 6 -0.000000040 0.000001402 -0.000000177 21 6 -0.000000709 -0.000003058 0.000003633 22 6 0.000000460 -0.000002501 -0.000001579 23 6 0.000000185 -0.000000289 -0.000000510 24 6 0.000000178 0.000000663 -0.000000924 25 6 -0.000001310 -0.000000571 0.000005294 26 6 0.000000247 -0.000000002 -0.000000883 27 6 0.000000008 0.000002561 -0.000000436 28 6 0.000000106 0.000001224 -0.000000607 29 6 -0.000000052 0.000003769 0.000000041 30 6 -0.000000098 0.000003085 -0.000000067 31 6 -0.000000359 0.000004329 0.000000438 32 1 0.000000697 -0.000001934 -0.000002535 33 1 -0.000000336 -0.000001692 0.000001689 34 1 -0.000000044 -0.000003315 0.000000753 35 1 0.000000553 0.000002280 -0.000002690 36 1 0.000000760 0.000001333 -0.000003388 37 1 0.000001096 0.000000737 -0.000004627 38 1 -0.000000513 0.000001505 0.000001925 39 1 -0.000000191 0.000002626 0.000000358 40 1 0.000000453 -0.000003266 -0.000001262 41 1 -0.000000128 0.000002699 0.000000036 42 1 -0.000000536 -0.000004452 0.000003027 43 1 0.000000543 -0.000003443 -0.000001636 44 1 -0.000001561 0.000000373 0.000006346 45 1 0.000000359 -0.000001477 -0.000001242 46 1 -0.000000042 0.000003066 -0.000000405 47 1 0.000000086 0.000000656 -0.000000512 48 1 -0.000000302 0.000005228 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006346 RMS 0.000001917 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 0.000000031 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -1.23D-11 DEPred=-1.24D-12 R= 9.91D+00 Trust test= 9.91D+00 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.59663123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.965847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573161 2.602393 2 9 0 -3.555966 -0.942269 1.735042 3 9 0 -6.925339 -0.954858 -1.503807 4 8 0 -0.782271 0.312683 -1.216032 5 7 0 -2.180281 1.986194 0.808045 6 7 0 1.562385 -1.045278 0.237842 7 7 0 -1.971437 2.726872 -0.301227 8 7 0 -3.793180 3.458426 0.801927 9 7 0 8.655578 0.780406 -1.744303 10 6 0 -1.502348 -0.185901 -0.116566 11 6 0 -0.864621 -1.548209 0.272392 12 6 0 -1.373802 0.812791 1.053178 13 6 0 -2.968284 -0.396084 -0.486351 14 6 0 -0.773470 -2.475651 -0.936038 15 6 0 0.490711 -1.367165 0.889012 16 6 0 -3.929218 -0.766702 0.446879 17 6 0 -3.407848 -0.222475 -1.795839 18 6 0 2.654876 -0.936541 1.066531 19 6 0 -5.260993 -0.960864 0.140622 20 6 0 -4.735424 -0.407291 -2.156522 21 6 0 -3.275421 2.425738 1.441464 22 6 0 2.395061 -1.185970 2.386777 23 6 0 -5.638976 -0.773570 -1.176848 24 6 0 3.951078 -0.572953 0.484812 25 6 0 -2.963678 3.596883 -0.256572 26 6 0 5.120254 -0.544681 1.252208 27 6 0 4.025840 -0.245099 -0.872695 28 6 0 6.330430 -0.196267 0.684970 29 6 0 5.231508 0.104014 -1.451128 30 6 0 6.392600 0.130807 -0.673651 31 6 0 7.641067 0.489379 -1.264463 32 1 0 -1.520556 -1.988215 1.024422 33 1 0 -0.330053 1.111109 1.134379 34 1 0 -1.696956 0.379135 1.994464 35 1 0 -0.096416 -2.052505 -1.673592 36 1 0 -1.753603 -2.609441 -1.390733 37 1 0 -0.395703 -3.450306 -0.632511 38 1 0 -1.018347 1.250863 -1.305917 39 1 0 -2.679191 0.058507 -2.541330 40 1 0 -5.972366 -1.243655 0.900839 41 1 0 -5.069645 -0.271744 -3.174081 42 1 0 -3.644178 1.973899 2.347047 43 1 0 3.069484 -1.163960 3.225228 44 1 0 -3.084417 4.355390 -1.011570 45 1 0 5.089826 -0.802504 2.301315 46 1 0 3.122184 -0.267634 -1.463134 47 1 0 7.229051 -0.178194 1.284232 48 1 0 5.281148 0.356863 -2.500328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720035 4.673648 0.000000 4 O 4.523463 4.239944 6.279073 0.000000 5 N 4.942809 3.365669 6.042353 2.975224 0.000000 6 N 2.557727 5.333829 8.665044 3.074934 4.850000 7 N 5.855491 4.485501 6.288281 2.842410 1.350076 8 N 7.009349 4.504786 5.882509 4.799316 2.183792 9 N 9.330047 12.813870 15.679093 9.464186 11.197510 10 C 3.789009 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122474 6.343441 2.384345 3.809185 12 C 3.545643 2.882190 6.362572 2.397776 1.444774 13 C 4.969487 2.361838 4.123801 2.411107 2.823412 14 C 3.953879 4.150688 6.362442 2.802370 4.992896 15 C 1.743993 4.155947 7.803421 2.978855 4.287863 16 C 5.207840 1.352592 3.580129 3.719357 3.281411 17 C 6.196307 3.606545 3.604776 2.741573 3.628409 18 C 2.534032 6.246718 9.919047 4.310989 5.655787 19 C 6.517454 2.334446 2.339708 4.849885 4.315251 20 C 7.349437 4.101414 2.349807 4.126779 4.587612 21 C 5.786421 3.392398 5.781432 4.212254 1.339309 22 C 1.710950 5.991566 10.102470 5.032060 5.786948 23 C 7.459578 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619395 11.063314 5.107036 6.651863 25 C 6.974155 4.992118 6.161875 4.057718 2.083613 26 C 4.695260 8.698736 12.363664 6.455005 7.739536 27 C 4.961883 8.047989 10.992287 4.852518 6.805842 28 C 6.066075 9.969955 13.456658 7.379929 8.786950 29 C 6.276552 9.405641 12.202988 6.021989 7.973774 30 C 6.749781 10.292097 13.387879 7.197640 8.895626 31 C 8.172932 11.679906 14.639785 8.425330 10.148627 32 H 2.789929 2.396221 6.055696 3.295273 4.034598 33 H 3.242029 3.870874 7.397705 2.523175 2.072585 34 H 3.183081 2.295501 6.430663 3.338914 2.055196 35 H 4.383789 4.981957 6.918659 2.504770 5.178041 36 H 4.821772 3.974726 5.431141 3.084285 5.112391 37 H 3.909449 4.677907 7.044329 3.827533 5.900462 38 H 5.133284 4.527336 6.308480 0.971594 2.521832 39 H 6.389697 4.478577 4.486996 2.327945 3.896563 40 H 6.934936 2.574047 2.602669 5.817251 4.982012 41 H 8.297134 5.180765 2.588447 4.749431 5.413321 42 H 5.647107 2.981001 5.845743 4.862682 2.124070 43 H 2.443400 6.794585 11.059113 6.061458 6.582269 44 H 7.928038 5.985937 6.572192 4.656734 3.121146 45 H 4.425355 8.665444 12.604220 6.935193 7.928502 46 H 4.888332 7.435129 10.071080 3.955072 6.193071 47 H 6.764523 10.821443 14.447253 8.406757 9.666791 48 H 7.096622 9.885378 12.317142 6.198098 8.323039 6 7 8 9 10 6 N 0.000000 7 N 5.196884 0.000000 8 N 7.020229 2.251859 0.000000 9 N 7.587846 10.899754 12.985632 0.000000 10 C 3.202612 2.956077 4.401439 10.332799 0.000000 11 C 2.478809 4.453133 5.824367 10.006183 1.553662 12 C 3.569087 2.419770 3.593870 10.412272 1.543442 13 C 4.633883 3.283416 4.146970 11.750776 1.526396 14 C 2.979964 5.376277 6.881311 10.008104 2.538848 15 C 1.294650 4.923411 6.453342 8.843724 2.525640 16 C 5.502636 4.074018 4.242202 12.867474 2.558221 17 C 5.432870 3.604967 4.521714 12.105150 2.540123 18 C 1.375531 6.057567 7.807891 6.845226 4.386991 19 C 6.824593 4.961432 4.703395 14.151181 3.846313 20 C 6.767748 4.572168 4.958227 13.449888 3.829258 21 C 6.074621 2.197278 1.320427 12.458128 3.520214 22 C 2.308910 6.449961 7.897878 7.754130 4.738846 23 C 7.344030 5.144963 5.023177 14.389966 4.310597 24 C 2.447435 6.825166 8.736482 5.378926 5.500121 25 C 6.502258 1.320401 1.351911 12.047946 4.057653 26 C 3.733359 7.962933 9.781458 4.820109 6.772085 27 C 2.818189 6.717627 8.812351 4.821393 5.579973 28 C 4.863641 8.856541 10.763733 3.501652 7.873690 29 C 4.199518 7.751391 9.888039 3.502529 6.870948 30 C 5.054203 8.765578 10.816676 2.586377 7.920912 31 C 6.446896 9.916372 11.992798 1.159385 9.239898 32 H 3.318488 4.918605 5.905948 10.903430 2.133194 33 H 3.005845 2.714000 4.196864 9.441278 2.149738 34 H 3.967112 3.295058 3.911308 11.014280 2.193989 35 H 2.723915 5.314276 7.082699 9.199336 2.808057 36 H 4.011813 5.450753 6.766583 10.952950 2.749577 37 H 3.221146 6.383589 7.831414 10.052894 3.485283 38 H 3.783601 2.023952 4.125050 9.695274 1.926942 39 H 5.189712 3.555158 4.896712 11.385665 2.706322 40 H 7.566465 5.763460 5.183454 15.002344 4.704786 41 H 7.498227 5.181108 5.599301 13.839546 4.699082 42 H 6.377497 3.221550 2.147886 13.017202 3.914277 43 H 3.348119 7.279103 8.621774 7.725363 5.746810 44 H 7.233327 2.096517 2.143750 12.294100 4.891554 45 H 4.093861 8.312109 9.965515 5.620250 7.048625 46 H 2.435369 6.021799 8.175346 5.638785 4.817284 47 H 5.827338 9.777631 11.616677 3.482228 8.843055 48 H 4.826259 7.940590 10.142387 3.483926 7.210599 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889888 3.056800 0.000000 15 C 1.499975 2.873250 3.846981 2.481472 0.000000 16 C 3.167483 3.064726 1.389845 3.845999 4.482389 17 C 3.535979 3.650482 1.392163 3.571556 4.870062 18 C 3.659461 4.392104 5.858622 4.258251 2.213720 19 C 4.437389 4.369081 2.443070 4.857123 5.814402 20 C 4.710035 4.805339 2.431539 4.633010 6.124469 21 C 4.792800 2.523592 3.431250 5.994655 5.373552 22 C 3.902226 4.469660 6.135491 4.769063 2.429543 23 C 5.049240 5.067669 2.784220 5.160254 6.495629 24 C 4.918050 5.531517 6.989421 5.287763 3.573275 25 C 5.581919 3.463282 3.999576 6.491099 6.155237 26 C 6.147019 6.637402 8.274607 6.576706 4.716043 27 C 5.189021 5.829601 7.006413 5.292708 4.106066 28 C 7.332581 7.778751 9.374327 7.634702 5.959443 29 C 6.546996 7.099580 8.271486 6.555895 5.487784 30 C 7.508752 7.985238 9.377571 7.629878 6.286344 31 C 8.880339 9.313641 10.674635 8.927693 7.694920 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846182 1.088576 3.443639 4.165104 2.622155 34 H 2.715321 1.085590 2.893385 4.194100 3.009564 35 H 2.152047 4.156551 3.521491 1.086941 2.716864 36 H 2.163905 4.222396 2.681848 1.088718 3.431826 37 H 2.157940 4.687453 3.995974 1.088480 2.727680 38 H 3.217063 2.425610 2.680741 3.752824 3.734841 39 H 3.713655 3.897881 2.124422 3.553969 4.883448 40 H 5.155264 5.039739 3.415726 5.649818 6.464268 41 H 5.584780 5.718846 3.413953 5.321952 6.973251 42 H 4.943215 2.859524 3.755235 6.230418 5.512339 43 H 4.933971 5.326174 7.128820 5.814203 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334671 6.778312 8.536357 6.903486 4.844100 46 H 4.532829 5.264317 6.169635 4.508802 3.696783 47 H 8.270931 8.662824 10.352201 8.616743 6.853837 48 H 7.006265 7.558018 8.525031 6.865023 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742379 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407099 4.184578 6.827438 4.135669 4.806575 22 C 6.628385 7.217780 1.368491 7.981920 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882769 7.712198 1.466539 9.226658 9.080717 25 C 4.524156 4.141754 7.339665 5.119422 4.773081 26 C 9.087947 9.062171 2.503222 10.448882 10.429416 27 C 8.080612 7.490823 2.473507 9.369333 8.856313 28 C 10.278252 10.049337 3.768726 11.629361 11.426800 29 C 9.395716 8.652392 3.749720 10.665844 10.004937 30 C 10.421181 9.870810 4.258879 11.732903 11.239278 31 C 11.763415 11.084567 5.685850 13.059121 12.440954 32 H 2.761757 3.825386 4.306044 3.978370 4.790940 33 H 4.117379 4.453924 3.620397 5.440110 5.704635 34 H 2.948042 4.201843 4.640097 4.234936 5.203983 35 H 4.565091 3.785438 4.040205 5.581748 4.945741 36 H 3.392021 2.932277 5.317088 4.167091 3.785124 37 H 4.566458 4.565660 4.302532 5.519611 5.515046 38 H 3.951712 2.849642 4.889357 4.998426 4.158084 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634296 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347055 4.695041 7.056094 4.011886 5.209895 43 H 7.540481 8.249444 2.209884 8.885544 9.510645 44 H 5.392271 4.655806 8.078522 5.858975 5.169126 45 H 9.207789 9.451644 2.733431 10.575119 10.796484 46 H 7.322533 6.538658 2.658011 8.563309 7.889379 47 H 11.205109 11.073952 4.641720 12.566687 12.451504 48 H 9.735464 8.736738 4.614400 10.947501 10.051560 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762092 8.798593 0.000000 24 C 7.882235 2.532677 9.735015 0.000000 25 C 2.086167 7.653696 5.206245 8.108702 0.000000 26 C 8.907669 3.020791 11.032395 1.398810 9.207548 27 C 8.111542 3.764152 9.684031 1.398536 7.999612 28 C 9.985968 4.400317 12.127091 2.417286 10.082408 29 C 9.280373 4.943583 10.909299 2.417778 8.988224 30 C 10.159283 5.203887 12.076006 2.792551 9.986369 31 C 11.412328 6.607491 13.340250 4.219542 11.096533 32 H 4.768275 4.222755 4.825177 5.677405 5.909050 33 H 3.240022 3.777740 6.089207 4.646083 3.879407 34 H 2.643093 4.398644 5.188976 5.923328 4.126216 35 H 6.313819 4.841997 5.709851 4.819750 6.491897 36 H 5.974136 5.788546 4.302592 6.341005 6.424101 37 H 6.864549 4.693791 5.912118 5.331236 7.509907 38 H 3.744705 5.587978 5.046306 5.588221 3.223236 39 H 4.671394 7.182130 3.363702 7.315515 4.221511 40 H 4.585873 8.498539 2.156133 9.954781 5.815721 41 H 5.639052 9.353117 2.136565 9.739183 5.283297 42 H 1.077135 6.816066 4.893428 8.224494 3.142609 43 H 7.505035 1.076257 9.765651 2.938771 8.437274 44 H 3.126886 8.501771 5.732305 8.719285 1.077002 45 H 9.007677 2.723254 11.278549 2.156183 9.526612 46 H 7.524645 4.024160 8.780425 2.138874 7.309446 47 H 10.823544 5.059514 13.114782 3.397059 10.978024 48 H 9.645353 5.881635 11.057965 3.397750 9.138344 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115555 8.060043 7.489735 8.366106 33 H 5.697489 4.984120 6.802444 6.215308 7.030222 34 H 6.919446 6.431226 8.153821 7.742830 8.521820 35 H 6.168265 4.571778 7.093151 5.752116 6.919109 36 H 7.648417 6.265815 8.688127 7.493882 8.624603 37 H 6.513110 5.466359 7.587186 6.705880 7.675097 38 H 6.888426 5.279149 7.749991 6.355867 7.521730 39 H 8.694028 6.916210 9.573255 7.985598 9.262335 40 H 11.120173 10.203267 12.349187 11.527131 12.540356 41 H 11.113082 9.382161 12.035768 10.451006 11.738708 42 H 9.184617 8.609289 10.342385 9.833636 10.642298 43 H 2.912382 4.307191 4.245363 5.305696 5.284011 44 H 9.820999 8.469920 10.594111 9.349974 10.381480 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347440 3.321926 0.000000 34 H 9.890978 2.564458 1.773120 0.000000 35 H 8.154582 3.051489 4.236477 4.682866 0.000000 36 H 9.893354 2.504637 4.716479 4.516011 1.771004 37 H 8.972745 2.479603 4.892107 4.822745 1.768409 38 H 8.692930 4.021730 2.539355 3.480364 3.449259 39 H 10.407871 4.271545 4.487455 4.651991 3.446748 40 H 13.893074 4.515335 6.118426 4.701977 6.465966 41 H 12.875875 5.759317 6.552773 6.205847 5.491411 42 H 11.941673 4.685878 3.632959 2.541507 6.705526 43 H 6.617419 5.156686 4.593956 5.158960 5.900074 44 H 11.403772 6.843409 4.766233 5.174157 7.101236 45 H 4.570839 6.836192 5.865045 6.895712 6.652782 46 H 4.586158 5.541062 4.534969 5.966356 3.686386 47 H 2.666694 8.938641 7.669734 8.971547 8.119374 48 H 2.667234 8.011643 6.727968 8.300457 5.950357 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930616 4.789797 0.000000 39 H 3.049350 4.601052 2.388799 0.000000 40 H 4.991457 6.190286 5.969480 4.938538 0.000000 41 H 4.431851 6.197466 4.713956 2.494737 4.285381 42 H 6.209048 6.989446 4.556524 5.338179 4.226656 43 H 6.830715 5.667190 6.563003 8.233765 9.336175 44 H 7.100965 8.264488 3.740772 4.579037 6.583833 45 H 7.983030 6.760859 7.385000 9.195118 11.159213 46 H 5.409491 4.816104 4.412998 5.909723 9.447318 47 H 9.682689 8.515720 8.761887 10.623757 13.249891 48 H 7.714783 7.085895 6.473754 7.966034 11.864703 41 42 43 44 45 41 H 0.000000 42 H 6.128435 0.000000 43 H 10.391950 7.462614 0.000000 44 H 5.479777 4.155134 9.288928 0.000000 45 H 11.553205 9.164788 2.250789 10.217502 0.000000 46 H 8.368597 8.082425 4.773564 7.752300 4.281213 47 H 13.082173 11.134999 4.694806 11.497466 2.449593 48 H 10.391728 10.284614 6.323476 9.390809 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897528 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1211323406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0813097562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 5.28D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 3 cycles NFock= 3 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 0.000000627 -0.000003317 -0.000002123 2 9 0.000000340 -0.000003609 -0.000000893 3 9 0.000000258 -0.000000242 -0.000000756 4 8 -0.000000244 0.000001488 0.000000633 5 7 -0.000000352 -0.000001851 0.000002714 6 7 0.000000392 0.000000250 -0.000001420 7 7 -0.000001222 -0.000000268 0.000004037 8 7 -0.000001116 -0.000002122 0.000005106 9 7 -0.000000308 0.000005393 0.000000699 10 6 0.000000085 -0.000000265 -0.000000054 11 6 0.000000534 -0.000000690 -0.000001936 12 6 -0.000000218 -0.000001851 0.000001437 13 6 0.000000117 -0.000000280 -0.000000353 14 6 0.000000742 0.000000986 -0.000003281 15 6 0.000000395 -0.000001134 -0.000001719 16 6 0.000000224 -0.000001968 -0.000000604 17 6 -0.000000141 0.000001334 -0.000000050 18 6 0.000000367 -0.000000578 -0.000001210 19 6 0.000000274 -0.000001970 -0.000000859 20 6 0.000000033 0.000001377 -0.000000103 21 6 -0.000000916 -0.000003238 0.000003817 22 6 0.000000563 -0.000002546 -0.000001722 23 6 0.000000117 -0.000000241 -0.000000798 24 6 0.000000214 0.000000647 -0.000000802 25 6 -0.000001110 -0.000000816 0.000005277 26 6 0.000000231 -0.000000028 -0.000000927 27 6 0.000000009 0.000002586 -0.000000480 28 6 0.000000030 0.000001157 -0.000000474 29 6 -0.000000146 0.000003795 -0.000000007 30 6 -0.000000007 0.000003139 -0.000000063 31 6 -0.000000505 0.000004214 0.000000475 32 1 0.000000690 -0.000001947 -0.000002526 33 1 -0.000000359 -0.000001683 0.000001728 34 1 -0.000000053 -0.000003392 0.000000758 35 1 0.000000574 0.000002298 -0.000002722 36 1 0.000000783 0.000001342 -0.000003371 37 1 0.000001090 0.000000745 -0.000004626 38 1 -0.000000556 0.000001408 0.000001953 39 1 -0.000000207 0.000002613 0.000000406 40 1 0.000000413 -0.000003270 -0.000001221 41 1 -0.000000115 0.000002684 0.000000073 42 1 -0.000000620 -0.000004557 0.000003182 43 1 0.000000535 -0.000003454 -0.000001680 44 1 -0.000001566 0.000000355 0.000006376 45 1 0.000000369 -0.000001499 -0.000001287 46 1 -0.000000018 0.000003102 -0.000000413 47 1 0.000000085 0.000000632 -0.000000519 48 1 -0.000000313 0.000005271 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006376 RMS 0.000001918 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 0.000000055 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= 1.32D-11 DEPred=-7.97D-12 R=-1.66D+00 Trust test=-1.66D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-4.93658860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53145 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49525 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 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0.00001 0.00940 D103 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13205 0.00000 0.00000 0.00001 0.00001 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13306 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.361837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573200 2.602392 2 9 0 -3.555963 -0.942230 1.735056 3 9 0 -6.925349 -0.954846 -1.503781 4 8 0 -0.782272 0.312652 -1.216052 5 7 0 -2.180257 1.986195 0.808015 6 7 0 1.562378 -1.045282 0.237847 7 7 0 -1.971425 2.726851 -0.301274 8 7 0 -3.793134 3.458451 0.801908 9 7 0 8.655554 0.780479 -1.744281 10 6 0 -1.502345 -0.185914 -0.116576 11 6 0 -0.864627 -1.548222 0.272394 12 6 0 -1.373783 0.812790 1.053156 13 6 0 -2.968285 -0.396090 -0.486350 14 6 0 -0.773479 -2.475676 -0.936028 15 6 0 0.490706 -1.367181 0.889014 16 6 0 -3.929218 -0.766682 0.446891 17 6 0 -3.407852 -0.222503 -1.795840 18 6 0 2.654870 -0.936557 1.066536 19 6 0 -5.260997 -0.960836 0.140643 20 6 0 -4.735432 -0.407314 -2.156515 21 6 0 -3.275377 2.425764 1.441449 22 6 0 2.395059 -1.186006 2.386778 23 6 0 -5.638983 -0.773565 -1.176830 24 6 0 3.951070 -0.572954 0.484819 25 6 0 -2.963653 3.596879 -0.256612 26 6 0 5.120256 -0.544741 1.252201 27 6 0 4.025817 -0.245024 -0.872671 28 6 0 6.330429 -0.196308 0.684967 29 6 0 5.231481 0.104108 -1.451100 30 6 0 6.392583 0.130843 -0.673636 31 6 0 7.641047 0.489435 -1.264445 32 1 0 -1.520565 -1.988218 1.024427 33 1 0 -0.330032 1.111101 1.134347 34 1 0 -1.696935 0.379146 1.994449 35 1 0 -0.096419 -2.052541 -1.673583 36 1 0 -1.753610 -2.609462 -1.390725 37 1 0 -0.395719 -3.450331 -0.632491 38 1 0 -1.018350 1.250831 -1.305950 39 1 0 -2.679196 0.058458 -2.541339 40 1 0 -5.972370 -1.243605 0.900868 41 1 0 -5.069655 -0.271784 -3.174075 42 1 0 -3.644124 1.973943 2.347046 43 1 0 3.069484 -1.164004 3.225227 44 1 0 -3.084396 4.355375 -1.011620 45 1 0 5.089839 -0.802627 2.301293 46 1 0 3.122152 -0.267516 -1.463099 47 1 0 7.229058 -0.178281 1.284217 48 1 0 5.281110 0.357016 -2.500286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430261 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523482 4.239945 6.279072 0.000000 5 N 4.942834 3.365657 6.042353 2.975224 0.000000 6 N 2.557727 5.333824 8.665043 3.074930 4.849975 7 N 5.855521 4.485483 6.288266 2.842405 1.350076 8 N 7.009369 4.504776 5.882530 4.799323 2.183792 9 N 9.330046 12.813847 15.679086 9.464166 11.197444 10 C 3.789023 2.866688 5.650183 1.405675 2.456113 11 C 2.830615 3.122483 6.343441 2.384346 3.809183 12 C 3.545666 2.882185 6.362574 2.397776 1.444774 13 C 4.969493 2.361838 4.123801 2.411106 2.823411 14 C 3.953869 4.150707 6.362451 2.802368 4.992895 15 C 1.743992 4.155948 7.803420 2.978861 4.287859 16 C 5.207844 1.352592 3.580129 3.719357 3.281404 17 C 6.196312 3.606545 3.604776 2.741572 3.628416 18 C 2.534032 6.246712 9.919045 4.310994 5.655772 19 C 6.517455 2.334446 2.339707 4.849884 4.315245 20 C 7.349439 4.101414 2.349807 4.126778 4.587618 21 C 5.786438 3.392390 5.781453 4.212260 1.339309 22 C 1.710950 5.991564 10.102470 5.032076 5.786957 23 C 7.459578 3.584201 1.339588 4.976852 4.849606 24 C 3.972343 7.619384 11.063312 5.107033 6.651832 25 C 6.974181 4.992101 6.161872 4.057720 2.083613 26 C 4.695260 8.698732 12.363666 6.455016 7.739536 27 C 4.961881 8.047964 10.992279 4.852487 6.805762 28 C 6.066075 9.969947 13.456658 7.379934 8.786935 29 C 6.276551 9.405615 12.202978 6.021957 7.973689 30 C 6.749780 10.292078 13.387875 7.197625 8.895572 31 C 8.172931 11.679885 14.639779 8.425312 10.148566 32 H 2.789926 2.396233 6.055690 3.295273 4.034598 33 H 3.242061 3.870872 7.397706 2.523175 2.072586 34 H 3.183097 2.295497 6.430666 3.338914 2.055196 35 H 4.383780 4.981974 6.918674 2.504769 5.178040 36 H 4.821764 3.974751 5.431152 3.084277 5.112392 37 H 3.909429 4.677926 7.044335 3.827533 5.900461 38 H 5.133312 4.527330 6.308470 0.971594 2.521832 39 H 6.389703 4.478577 4.486996 2.327944 3.896574 40 H 6.934936 2.574047 2.602669 5.817251 4.982003 41 H 8.297135 5.180765 2.588447 4.749429 5.413330 42 H 5.647116 2.981001 5.845777 4.862690 2.124070 43 H 2.443400 6.794582 11.059112 6.061476 6.582282 44 H 7.928067 5.985918 6.572184 4.656735 3.121146 45 H 4.425356 8.665450 12.604226 6.935218 7.928537 46 H 4.888329 7.435097 10.071066 3.955016 6.192957 47 H 6.764524 10.821440 14.447257 8.406769 9.666795 48 H 7.096620 9.885344 12.317129 6.198050 8.322925 6 7 8 9 10 6 N 0.000000 7 N 5.196866 0.000000 8 N 7.020205 2.251859 0.000000 9 N 7.587844 10.899694 12.985547 0.000000 10 C 3.202602 2.956071 4.401445 10.332776 0.000000 11 C 2.478809 4.453128 5.824372 10.006181 1.553662 12 C 3.569062 2.419770 3.593870 10.412219 1.543442 13 C 4.633877 3.283405 4.146983 11.750759 1.526396 14 C 2.979972 5.376270 6.881322 10.008121 2.538849 15 C 1.294650 4.923411 6.453340 8.843722 2.525640 16 C 5.502631 4.074000 4.242205 12.867457 2.558222 17 C 5.432867 3.604961 4.521742 12.105140 2.540123 18 C 1.375530 6.057563 7.807872 6.845225 4.386987 19 C 6.824590 4.961413 4.703402 14.151167 3.846314 20 C 6.767746 4.572160 4.958258 13.449881 3.829258 21 C 6.074595 2.197277 1.320427 12.458048 3.520220 22 C 2.308910 6.449982 7.897881 7.754128 4.738853 23 C 7.344028 5.144949 5.023198 14.389957 4.310597 24 C 2.447435 6.825145 8.736445 5.378925 5.500110 25 C 6.502238 1.320401 1.351911 12.047873 4.057654 26 C 3.733357 7.962948 9.781453 4.820108 6.772087 27 C 2.818190 6.717548 8.812260 4.821393 5.579942 28 C 4.863639 8.856541 10.763710 3.501652 7.873686 29 C 4.199518 7.751306 9.887939 3.502529 6.870916 30 C 5.054202 8.765532 10.816609 2.586377 7.920893 31 C 6.446894 9.916317 11.992721 1.159385 9.239876 32 H 3.318489 4.918601 5.905953 10.903431 2.133194 33 H 3.005814 2.714006 4.196861 9.441216 2.149738 34 H 3.967085 3.295058 3.911307 11.014227 2.193988 35 H 2.723921 5.314271 7.082710 9.199350 2.808059 36 H 4.011819 5.450742 6.766599 10.952964 2.749577 37 H 3.221163 6.383583 7.831423 10.052929 3.485284 38 H 3.783597 2.023948 4.125055 9.695245 1.926940 39 H 5.189708 3.555159 4.896745 11.385656 2.706321 40 H 7.566463 5.763439 5.183454 15.002329 4.704787 41 H 7.498225 5.181103 5.599339 13.839543 4.699082 42 H 6.377469 3.221550 2.147887 13.017119 3.914286 43 H 3.348119 7.279130 8.621780 7.725361 5.746819 44 H 7.233310 2.096517 2.143750 12.294027 4.891554 45 H 4.093858 8.312161 9.965548 5.620250 7.048640 46 H 2.435371 6.021678 8.175223 5.638785 4.817236 47 H 5.827336 9.777652 11.616676 3.482228 8.843058 48 H 4.826260 7.940469 10.142252 3.483925 7.210556 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056806 0.000000 15 C 1.499975 2.873245 3.846981 2.481472 0.000000 16 C 3.167488 3.064725 1.389845 3.846013 4.482389 17 C 3.535975 3.650486 1.392163 3.571553 4.870061 18 C 3.659461 4.392089 5.858620 4.258253 2.213720 19 C 4.437393 4.369080 2.443070 4.857137 5.814402 20 C 4.710032 4.805343 2.431540 4.633010 6.124468 21 C 4.792804 2.523592 3.431264 5.994665 5.373546 22 C 3.902227 4.469665 6.135494 4.769058 2.429543 23 C 5.049240 5.067671 2.784220 5.160262 6.495628 24 C 4.918049 5.531488 6.989415 5.287770 3.573274 25 C 5.581919 3.463282 3.999575 6.491101 6.155237 26 C 6.147017 6.637399 8.274609 6.576699 4.716041 27 C 5.189021 5.829534 7.006392 5.292736 4.106066 28 C 7.332579 7.778736 9.374325 7.634700 5.959441 29 C 6.546996 7.099510 8.271463 6.555923 5.487784 30 C 7.508750 7.985193 9.377557 7.629891 6.286343 31 C 8.880338 9.313592 10.674619 8.927708 7.694919 32 H 1.090598 2.804998 2.629298 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165100 2.622151 34 H 2.715319 1.085590 2.893386 4.194099 3.009554 35 H 2.152047 4.156548 3.521500 1.086941 2.716862 36 H 2.163905 4.222396 2.681854 1.088718 3.431826 37 H 2.157940 4.687453 3.995977 1.088480 2.727681 38 H 3.217064 2.425612 2.680735 3.752820 3.734850 39 H 3.713647 3.897886 2.124422 3.553958 4.883447 40 H 5.155270 5.039737 3.415726 5.649836 6.464268 41 H 5.584775 5.718851 3.413953 5.321948 6.973250 42 H 4.943221 2.859523 3.755256 6.230432 5.512330 43 H 4.933972 5.326184 7.128825 5.814197 3.485580 44 H 6.436500 4.442905 4.781821 7.211748 7.010094 45 H 6.334667 6.778336 8.536368 6.903465 4.844097 46 H 4.532830 5.264222 6.169602 4.508848 3.696783 47 H 8.270928 8.662823 10.352205 8.616734 6.853835 48 H 7.006266 7.557929 8.525000 6.865063 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615364 6.742379 0.000000 19 C 1.380260 2.780153 7.969870 0.000000 20 C 2.748972 1.388059 8.079896 2.420648 0.000000 21 C 3.407105 4.184604 6.827415 4.135680 4.806603 22 C 6.628385 7.217785 1.368491 7.981919 8.490687 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882761 7.712196 1.466539 9.226651 9.080716 25 C 4.524146 4.141765 7.339656 5.119411 4.773090 26 C 9.087947 9.062176 2.503222 10.448881 10.429421 27 C 8.080592 7.490807 2.473506 9.369318 8.856301 28 C 10.278247 10.049339 3.768726 11.629357 11.426803 29 C 9.395694 8.652376 3.749719 10.665827 10.004925 30 C 10.421167 9.870802 4.258878 11.732892 11.239273 31 C 11.763398 11.084557 5.685849 13.059108 12.440947 32 H 2.761759 3.825377 4.306044 3.978369 4.790930 33 H 4.117378 4.453927 3.620378 5.440109 5.704638 34 H 2.948041 4.201846 4.640075 4.234937 5.203987 35 H 4.565106 3.785443 4.040206 5.581765 4.945749 36 H 3.392041 2.932270 5.317090 4.167111 3.785122 37 H 4.566470 4.565654 4.302540 5.519624 5.515043 38 H 3.951704 2.849636 4.889366 4.998416 4.158077 39 H 3.342594 1.079652 6.516063 3.859752 2.143161 40 H 2.146629 3.858968 8.634292 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347072 4.695072 7.056064 4.011910 5.209932 43 H 7.540481 8.249450 2.209884 8.885542 9.510648 44 H 5.392258 4.655813 8.078518 5.858959 5.169131 45 H 9.207796 9.451656 2.733430 10.575124 10.796494 46 H 7.322504 6.538632 2.658010 8.563287 7.889360 47 H 11.205109 11.073959 4.641720 12.566688 12.451510 48 H 9.735436 8.736713 4.614400 10.947478 10.051542 21 22 23 24 25 21 C 0.000000 22 C 6.789137 0.000000 23 C 4.762113 8.798593 0.000000 24 C 7.882195 2.532677 9.735011 0.000000 25 C 2.086167 7.653711 5.206244 8.108676 0.000000 26 C 8.907658 3.020792 11.032397 1.398810 9.207557 27 C 8.111455 3.764150 9.684020 1.398536 7.999527 28 C 9.985942 4.400318 12.127091 2.417286 10.082400 29 C 9.280279 4.943581 10.909287 2.417777 8.988129 30 C 10.159218 5.203886 12.075999 2.792550 9.986314 31 C 11.412254 6.607490 13.340242 4.219541 11.096467 32 H 4.768282 4.222754 4.825172 5.677406 5.909049 33 H 3.240017 3.777752 6.089209 4.646048 3.879409 34 H 2.643092 4.398640 5.188978 5.923296 4.126215 35 H 6.313828 4.841991 5.709866 4.819756 6.491901 36 H 5.974151 5.788542 4.302603 6.341010 6.424102 37 H 6.864557 4.693783 5.912123 5.331253 7.509909 38 H 3.744709 5.588003 5.046296 5.588218 3.223237 39 H 4.671421 7.182137 3.363702 7.315514 4.221530 40 H 4.585877 8.498536 2.156133 9.954774 5.815705 41 H 5.639084 9.353120 2.136565 9.739183 5.283313 42 H 1.077135 6.816054 4.893461 8.224448 3.142609 43 H 7.505036 1.076257 9.765652 2.938770 8.437295 44 H 3.126887 8.501791 5.732298 8.719263 1.077002 45 H 9.007702 2.723257 11.278556 2.156182 9.526661 46 H 7.524530 4.024157 8.780406 2.138874 7.309322 47 H 10.823536 5.059515 13.114786 3.397059 10.978039 48 H 9.645231 5.881633 11.057947 3.397750 9.138211 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382063 2.420892 0.000000 30 C 2.405011 2.404677 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447309 1.426991 32 H 6.799707 6.115558 8.060042 7.489738 8.366107 33 H 5.697486 4.984036 6.802426 6.215223 7.030168 34 H 6.919436 6.431162 8.153800 7.742764 8.521774 35 H 6.168256 4.571806 7.093147 5.752143 6.919119 36 H 7.648410 6.265838 8.688124 7.493905 8.624614 37 H 6.513103 5.466412 7.587189 6.705933 7.675126 38 H 6.888447 5.279104 7.750001 6.355819 7.521710 39 H 8.694035 6.916195 9.573259 7.985582 9.262329 40 H 11.120171 10.203252 12.349182 11.527114 12.540344 41 H 11.113088 9.382153 12.035773 10.450997 11.738706 42 H 9.184596 8.609204 10.342350 9.833543 10.642228 43 H 2.912385 4.307188 4.245364 5.305693 5.284009 44 H 9.821015 8.469835 10.594109 9.349879 10.381428 45 H 1.080751 3.393687 2.125840 3.862989 3.379158 46 H 3.382621 1.079686 3.861644 2.141849 3.387869 47 H 2.140645 3.862302 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347381 3.321931 0.000000 34 H 9.890928 2.564461 1.773120 0.000000 35 H 8.154594 3.051489 4.236469 4.682864 0.000000 36 H 9.893366 2.504638 4.716476 4.516015 1.771004 37 H 8.972777 2.479602 4.892104 4.822744 1.768409 38 H 8.692905 4.021730 2.539361 3.480366 3.449258 39 H 10.407863 4.271533 4.487459 4.651994 3.446745 40 H 13.893060 4.515339 6.118425 4.701977 6.465986 41 H 12.875872 5.759306 6.552778 6.205851 5.491416 42 H 11.941596 4.685888 3.632952 2.541505 6.705538 43 H 6.617417 5.156685 4.593973 5.158960 5.900067 44 H 11.403707 6.843407 4.766236 5.174156 7.101239 45 H 4.570839 6.836187 5.865077 6.895726 6.652759 46 H 4.586158 5.541067 4.534852 5.966272 3.686437 47 H 2.666694 8.938638 7.669734 8.971538 8.119362 48 H 2.667234 8.011648 6.727861 8.300376 5.950397 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930605 4.789795 0.000000 39 H 3.049331 4.601039 2.388796 0.000000 40 H 4.991482 6.190303 5.969470 4.938538 0.000000 41 H 4.431843 6.197458 4.713950 2.494737 4.285381 42 H 6.209072 6.989458 4.556529 5.338209 4.226675 43 H 6.830710 5.667179 6.563032 8.233773 9.336172 44 H 7.100963 8.264488 3.740771 4.579053 6.583812 45 H 7.983010 6.760827 7.385044 9.195132 11.159217 46 H 5.409530 4.816185 4.412917 5.909696 9.447297 47 H 9.682680 8.515710 8.761910 10.623767 13.249889 48 H 7.714818 7.085968 6.473681 7.966009 11.864681 41 42 43 44 45 41 H 0.000000 42 H 6.128475 0.000000 43 H 10.391954 7.462603 0.000000 44 H 5.479787 4.155135 9.288953 0.000000 45 H 11.553215 9.164799 2.250796 10.217558 0.000000 46 H 8.368582 8.082316 4.773559 7.752174 4.281213 47 H 13.082181 11.134979 4.694809 11.497489 2.449593 48 H 10.391714 10.284497 6.323472 9.390671 4.943330 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897518 0.0621769 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1217798534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0819572793 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3284. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3159 634. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2468 979. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000686 -0.000003452 -0.000002047 2 9 0.000000462 -0.000003618 -0.000001046 3 9 0.000000132 -0.000000262 -0.000000842 4 8 -0.000000159 0.000001310 0.000000598 5 7 -0.000001064 -0.000001852 0.000003388 6 7 0.000000225 0.000000104 -0.000001397 7 7 -0.000000643 -0.000000154 0.000004054 8 7 -0.000001272 -0.000002784 0.000005221 9 7 -0.000000429 0.000005272 0.000000736 10 6 -0.000000046 -0.000000475 -0.000000009 11 6 0.000000475 -0.000000641 -0.000002002 12 6 -0.000000294 -0.000002086 0.000001215 13 6 0.000000028 -0.000000394 -0.000000087 14 6 0.000000763 0.000001119 -0.000003211 15 6 0.000000565 -0.000000980 -0.000001863 16 6 0.000000289 -0.000001916 -0.000000848 17 6 0.000000020 0.000001349 0.000000103 18 6 0.000000346 -0.000000615 -0.000001415 19 6 0.000000288 -0.000001982 -0.000000968 20 6 -0.000000082 0.000001419 -0.000000216 21 6 -0.000000586 -0.000002879 0.000003557 22 6 0.000000385 -0.000002439 -0.000001524 23 6 0.000000231 -0.000000310 -0.000000358 24 6 0.000000129 0.000000661 -0.000000995 25 6 -0.000001384 -0.000000481 0.000005329 26 6 0.000000268 0.000000011 -0.000000856 27 6 -0.000000001 0.000002552 -0.000000402 28 6 0.000000151 0.000001252 -0.000000684 29 6 -0.000000008 0.000003755 0.000000063 30 6 -0.000000122 0.000003046 -0.000000068 31 6 -0.000000296 0.000004406 0.000000432 32 1 0.000000697 -0.000001924 -0.000002542 33 1 -0.000000326 -0.000001699 0.000001657 34 1 -0.000000048 -0.000003272 0.000000778 35 1 0.000000542 0.000002269 -0.000002668 36 1 0.000000735 0.000001327 -0.000003404 37 1 0.000001099 0.000000732 -0.000004625 38 1 -0.000000487 0.000001562 0.000001912 39 1 -0.000000183 0.000002627 0.000000330 40 1 0.000000475 -0.000003263 -0.000001281 41 1 -0.000000129 0.000002705 0.000000024 42 1 -0.000000490 -0.000004394 0.000002969 43 1 0.000000550 -0.000003431 -0.000001605 44 1 -0.000001561 0.000000367 0.000006350 45 1 0.000000353 -0.000001465 -0.000001221 46 1 -0.000000060 0.000003050 -0.000000398 47 1 0.000000077 0.000000668 -0.000000511 48 1 -0.000000302 0.000005210 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006350 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000076 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -1.64D-11 DEPred=-2.36D-11 R= 6.93D-01 Trust test= 6.93D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-9.22466305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Quartic linear search produced a step of -0.29566. Iteration 1 RMS(Cart)= 0.00001444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53145 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49525 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 -0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 -0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 -0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 -0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 -0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 -0.00000 0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 -0.00000 0.00000 2.61172 R46 2.04031 0.00000 -0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 -0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 -0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 -0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 -0.00000 0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 -0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 -0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 -0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 -0.00000 0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92978 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 -0.00000 0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 0.00000 1.91147 A14 1.93124 0.00000 -0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 -0.00000 0.00000 0.00000 1.93817 A16 1.94762 -0.00000 -0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 0.00000 1.92294 A19 1.91428 -0.00000 -0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 -0.00000 0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 -0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 -0.00000 -0.00000 0.00000 0.00000 1.88989 A25 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 0.00000 -0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 -0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 0.00000 0.00000 -0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 0.00000 -0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 -0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 -0.00000 0.00000 1.89533 A36 1.98668 0.00000 -0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 -0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 -0.00000 -0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 -0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 -0.00000 -0.00000 0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 -0.00000 -0.00000 0.00000 -0.00000 2.04419 A49 2.11383 0.00000 -0.00000 0.00000 0.00000 2.11383 A50 2.12517 0.00000 0.00000 -0.00000 0.00000 2.12517 A51 2.06729 -0.00000 0.00000 -0.00000 0.00000 2.06729 A52 2.12268 0.00000 -0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 -0.00000 0.00000 0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 -0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 -0.00000 -0.00000 0.00000 -0.00000 2.21559 A57 1.92431 -0.00000 0.00000 -0.00000 0.00000 1.92431 A58 2.10796 -0.00000 -0.00000 0.00000 -0.00000 2.10796 A59 2.25091 0.00000 0.00000 -0.00000 0.00000 2.25091 A60 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A61 2.08360 -0.00000 -0.00000 -0.00000 -0.00000 2.08360 A62 2.13212 -0.00000 0.00000 -0.00000 0.00000 2.13212 A63 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 -0.00000 -0.00000 0.00000 -0.00000 2.07498 A66 2.00433 -0.00000 0.00000 -0.00000 0.00000 2.00433 A67 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A68 2.15582 0.00000 -0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 -0.00000 0.00000 -0.00000 0.00000 2.10847 A70 2.09924 -0.00000 0.00000 -0.00000 0.00000 2.09924 A71 2.07546 0.00000 -0.00000 0.00000 -0.00000 2.07546 A72 2.10843 0.00000 0.00000 -0.00000 0.00000 2.10843 A73 2.07280 -0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 0.00000 -0.00000 0.00000 -0.00000 2.10196 A75 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 -0.00000 -0.00000 -0.00000 -0.00000 2.10048 A77 2.09199 -0.00000 -0.00000 0.00000 0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 -0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 -0.00000 -0.00000 0.00000 -0.00000 2.09160 A81 2.09312 -0.00000 -0.00000 0.00000 -0.00000 2.09312 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D5 -2.88294 0.00000 0.00000 -0.00000 0.00000 -2.88294 D6 -0.80605 -0.00000 0.00000 -0.00000 0.00000 -0.80604 D7 1.31713 0.00000 0.00000 -0.00000 0.00000 1.31713 D8 3.02621 -0.00000 -0.00000 -0.00000 -0.00000 3.02620 D9 0.01495 -0.00000 -0.00000 -0.00000 -0.00000 0.01495 D10 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3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13887 -0.00000 -0.00000 -0.00000 -0.00000 -3.13887 D102 0.00940 -0.00000 -0.00000 0.00000 -0.00000 0.00940 D103 0.00287 0.00000 -0.00000 0.00000 0.00000 0.00287 D104 -3.13205 -0.00000 -0.00000 0.00000 -0.00000 -3.13205 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D107 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D108 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D111 3.13306 -0.00000 0.00000 -0.00000 -0.00000 3.13306 D112 -0.00510 0.00000 0.00000 -0.00000 0.00000 -0.00510 D113 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 0.00000 0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 -0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 -0.00000 -0.00000 -0.00000 3.14078 D123 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 0.00000 0.00000 -0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.536835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573178 2.602396 2 9 0 -3.555965 -0.942245 1.735049 3 9 0 -6.925343 -0.954852 -1.503795 4 8 0 -0.782269 0.312663 -1.216043 5 7 0 -2.180267 1.986194 0.808026 6 7 0 1.562381 -1.045281 0.237847 7 7 0 -1.971431 2.726859 -0.301257 8 7 0 -3.793152 3.458441 0.801914 9 7 0 8.655561 0.780447 -1.744294 10 6 0 -1.502346 -0.185910 -0.116572 11 6 0 -0.864624 -1.548217 0.272396 12 6 0 -1.373792 0.812791 1.053165 13 6 0 -2.968283 -0.396088 -0.486351 14 6 0 -0.773475 -2.475669 -0.936027 15 6 0 0.490708 -1.367173 0.889016 16 6 0 -3.929218 -0.766690 0.446885 17 6 0 -3.407848 -0.222494 -1.795841 18 6 0 2.654872 -0.936548 1.066536 19 6 0 -5.260995 -0.960848 0.140632 20 6 0 -4.735426 -0.407307 -2.156520 21 6 0 -3.275395 2.425755 1.441455 22 6 0 2.395059 -1.185984 2.386781 23 6 0 -5.638979 -0.773568 -1.176840 24 6 0 3.951073 -0.572952 0.484817 25 6 0 -2.963664 3.596880 -0.256598 26 6 0 5.120258 -0.544730 1.252201 27 6 0 4.025822 -0.245039 -0.872677 28 6 0 6.330432 -0.196305 0.684963 29 6 0 5.231487 0.104084 -1.451109 30 6 0 6.392588 0.130829 -0.673644 31 6 0 7.641053 0.489411 -1.264456 32 1 0 -1.520561 -1.988215 1.024428 33 1 0 -0.330042 1.111104 1.134361 34 1 0 -1.696945 0.379142 1.994455 35 1 0 -0.096415 -2.052532 -1.673582 36 1 0 -1.753606 -2.609456 -1.390725 37 1 0 -0.395714 -3.450323 -0.632492 38 1 0 -1.018348 1.250842 -1.305938 39 1 0 -2.679191 0.058475 -2.541337 40 1 0 -5.972368 -1.243625 0.900853 41 1 0 -5.069647 -0.271771 -3.174081 42 1 0 -3.644145 1.973928 2.347046 43 1 0 3.069483 -1.163974 3.225231 44 1 0 -3.084406 4.355380 -1.011602 45 1 0 5.089840 -0.802603 2.301295 46 1 0 3.122158 -0.267538 -1.463106 47 1 0 7.229060 -0.178271 1.284214 48 1 0 5.281118 0.356979 -2.500298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430260 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523473 4.239944 6.279073 0.000000 5 N 4.942822 3.365661 6.042352 2.975225 0.000000 6 N 2.557727 5.333826 8.665042 3.074929 4.849986 7 N 5.855507 4.485489 6.288270 2.842408 1.350076 8 N 7.009359 4.504779 5.882523 4.799322 2.183792 9 N 9.330046 12.813855 15.679084 9.464170 11.197471 10 C 3.789017 2.866687 5.650183 1.405675 2.456114 11 C 2.830616 3.122479 6.343441 2.384346 3.809184 12 C 3.545655 2.882186 6.362573 2.397776 1.444774 13 C 4.969491 2.361838 4.123801 2.411107 2.823412 14 C 3.953874 4.150698 6.362447 2.802370 4.992896 15 C 1.743993 4.155948 7.803421 2.978858 4.287860 16 C 5.207843 1.352592 3.580129 3.719357 3.281406 17 C 6.196310 3.606545 3.604776 2.741573 3.628413 18 C 2.534032 6.246714 9.919045 4.310989 5.655778 19 C 6.517456 2.334446 2.339707 4.849885 4.315247 20 C 7.349439 4.101414 2.349807 4.126779 4.587616 21 C 5.786429 3.392394 5.781447 4.212259 1.339309 22 C 1.710950 5.991565 10.102470 5.032066 5.786950 23 C 7.459579 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619388 11.063311 5.107031 6.651844 25 C 6.974169 4.992107 6.161873 4.057721 2.083613 26 C 4.695261 8.698736 12.363665 6.455012 7.739544 27 C 4.961882 8.047970 10.992277 4.852491 6.805785 28 C 6.066076 9.969953 13.456657 7.379931 8.786948 29 C 6.276551 9.405622 12.202977 6.021962 7.973715 30 C 6.749781 10.292085 13.387873 7.197627 8.895593 31 C 8.172931 11.679892 14.639777 8.425315 10.148590 32 H 2.789929 2.396227 6.055693 3.295273 4.034597 33 H 3.242045 3.870872 7.397705 2.523176 2.072586 34 H 3.183089 2.295498 6.430664 3.338914 2.055196 35 H 4.383783 4.981966 6.918669 2.504772 5.178043 36 H 4.821768 3.974739 5.431147 3.084280 5.112391 37 H 3.909439 4.677916 7.044331 3.827534 5.900462 38 H 5.133300 4.527332 6.308473 0.971594 2.521834 39 H 6.389701 4.478577 4.486996 2.327945 3.896570 40 H 6.934937 2.574047 2.602669 5.817251 4.982005 41 H 8.297135 5.180765 2.588447 4.749430 5.413326 42 H 5.647110 2.981003 5.845767 4.862688 2.124069 43 H 2.443400 6.794584 11.059112 6.061465 6.582273 44 H 7.928053 5.985925 6.572186 4.656736 3.121146 45 H 4.425357 8.665453 12.604226 6.935211 7.928537 46 H 4.888329 7.435103 10.071064 3.955025 6.192985 47 H 6.764524 10.821445 14.447256 8.406765 9.666805 48 H 7.096620 9.885352 12.317127 6.198059 8.322958 6 7 8 9 10 6 N 0.000000 7 N 5.196874 0.000000 8 N 7.020215 2.251859 0.000000 9 N 7.587844 10.899718 12.985581 0.000000 10 C 3.202605 2.956073 4.401444 10.332783 0.000000 11 C 2.478809 4.453131 5.824371 10.006181 1.553662 12 C 3.569073 2.419770 3.593870 10.412240 1.543442 13 C 4.633879 3.283409 4.146979 11.750762 1.526396 14 C 2.979968 5.376274 6.881319 10.008112 2.538849 15 C 1.294650 4.923411 6.453341 8.843722 2.525639 16 C 5.502633 4.074006 4.242204 12.867462 2.558222 17 C 5.432867 3.604963 4.521734 12.105139 2.540123 18 C 1.375530 6.057564 7.807879 6.845225 4.386987 19 C 6.824591 4.961419 4.703400 14.151170 3.846314 20 C 6.767746 4.572162 4.958248 13.449879 3.829258 21 C 6.074606 2.197277 1.320427 12.458080 3.520219 22 C 2.308910 6.449971 7.897877 7.754129 4.738848 23 C 7.344028 5.144953 5.023191 14.389956 4.310597 24 C 2.447435 6.825153 8.736459 5.378925 5.500113 25 C 6.502247 1.320401 1.351911 12.047901 4.057654 26 C 3.733357 7.962950 9.781464 4.820108 6.772088 27 C 2.818190 6.717570 8.812286 4.821393 5.579949 28 C 4.863639 8.856548 10.763727 3.501652 7.873688 29 C 4.199518 7.751331 9.887970 3.502529 6.870923 30 C 5.054202 8.765550 10.816635 2.586376 7.920898 31 C 6.446894 9.916339 11.992751 1.159385 9.239883 32 H 3.318489 4.918602 5.905950 10.903430 2.133194 33 H 3.005827 2.714004 4.196862 9.441242 2.149738 34 H 3.967097 3.295058 3.911307 11.014249 2.193988 35 H 2.723916 5.314276 7.082709 9.199341 2.808059 36 H 4.011815 5.450747 6.766593 10.952955 2.749577 37 H 3.221157 6.383587 7.831420 10.052916 3.485284 38 H 3.783598 2.023951 4.125055 9.695254 1.926941 39 H 5.189708 3.555159 4.896734 11.385654 2.706321 40 H 7.566463 5.763446 5.183454 15.002333 4.704787 41 H 7.498225 5.181104 5.599326 13.839538 4.699082 42 H 6.377480 3.221550 2.147887 13.017152 3.914284 43 H 3.348119 7.279114 8.621772 7.725362 5.746814 44 H 7.233318 2.096517 2.143750 12.294056 4.891555 45 H 4.093858 8.312155 9.965551 5.620250 7.048638 46 H 2.435371 6.021707 8.175253 5.638785 4.817245 47 H 5.827336 9.777655 11.616689 3.482228 8.843060 48 H 4.826259 7.940502 10.142291 3.483925 7.210566 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889888 3.056803 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167485 3.064725 1.389845 3.846007 4.482389 17 C 3.535977 3.650484 1.392163 3.571554 4.870061 18 C 3.659461 4.392095 5.858620 4.258252 2.213720 19 C 4.437391 4.369080 2.443070 4.857130 5.814402 20 C 4.710033 4.805341 2.431540 4.633010 6.124469 21 C 4.792803 2.523592 3.431261 5.994662 5.373549 22 C 3.902227 4.469661 6.135492 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160258 6.495629 24 C 4.918049 5.531499 6.989416 5.287767 3.573274 25 C 5.581920 3.463282 3.999576 6.491102 6.155237 26 C 6.147017 6.637406 8.274609 6.576697 4.716042 27 C 5.189020 5.829554 7.006395 5.292728 4.106066 28 C 7.332579 7.778747 9.374326 7.634697 5.959441 29 C 6.546995 7.099532 8.271467 6.555913 5.487784 30 C 7.508750 7.985211 9.377560 7.629884 6.286343 31 C 8.880337 9.313612 10.674623 8.927701 7.694919 32 H 1.090598 2.804996 2.629300 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165103 2.622153 34 H 2.715319 1.085590 2.893385 4.194099 3.009558 35 H 2.152047 4.156550 3.521497 1.086941 2.716862 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727681 38 H 3.217064 2.425612 2.680737 3.752822 3.734846 39 H 3.713651 3.897884 2.124422 3.553964 4.883447 40 H 5.155267 5.039737 3.415726 5.649828 6.464268 41 H 5.584777 5.718848 3.413953 5.321950 6.973250 42 H 4.943219 2.859523 3.755250 6.230427 5.512334 43 H 4.933972 5.326176 7.128822 5.814201 3.485580 44 H 6.436501 4.442905 4.781822 7.211750 7.010093 45 H 6.334668 6.778337 8.536367 6.903467 4.844098 46 H 4.532829 5.264247 6.169607 4.508837 3.696783 47 H 8.270928 8.662831 10.352205 8.616732 6.853835 48 H 7.006265 7.557955 8.525005 6.865051 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615365 6.742377 0.000000 19 C 1.380260 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079894 2.420648 0.000000 21 C 3.407104 4.184596 6.827423 4.135677 4.806595 22 C 6.628385 7.217782 1.368491 7.981919 8.490685 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882763 7.712194 1.466539 9.226653 9.080714 25 C 4.524149 4.141761 7.339659 5.119415 4.773087 26 C 9.087949 9.062174 2.503222 10.448883 10.429419 27 C 8.080595 7.490807 2.473506 9.369319 8.856300 28 C 10.278250 10.049337 3.768726 11.629359 11.426800 29 C 9.395698 8.652376 3.749719 10.665829 10.004923 30 C 10.421171 9.870801 4.258878 11.732894 11.239271 31 C 11.763403 11.084556 5.685849 13.059110 12.440945 32 H 2.761758 3.825381 4.306045 3.978369 4.790935 33 H 4.117378 4.453926 3.620385 5.440109 5.704637 34 H 2.948041 4.201844 4.640085 4.234936 5.203985 35 H 4.565100 3.785442 4.040204 5.581759 4.945747 36 H 3.392032 2.932273 5.317089 4.167102 3.785122 37 H 4.566463 4.565656 4.302538 5.519617 5.515044 38 H 3.951707 2.849637 4.889361 4.998419 4.158079 39 H 3.342594 1.079652 6.516060 3.859752 2.143161 40 H 2.146629 3.858968 8.634293 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347068 4.695063 7.056075 4.011904 5.209921 43 H 7.540481 8.249446 2.209884 8.885543 9.510646 44 H 5.392262 4.655811 8.078519 5.858964 5.169129 45 H 9.207797 9.451653 2.733430 10.575126 10.796491 46 H 7.322508 6.538633 2.658010 8.563289 7.889359 47 H 11.205112 11.073956 4.641720 12.566690 12.451508 48 H 9.735440 8.736714 4.614399 10.947480 10.051541 21 22 23 24 25 21 C 0.000000 22 C 6.789134 0.000000 23 C 4.762107 8.798593 0.000000 24 C 7.882210 2.532677 9.735011 0.000000 25 C 2.086167 7.653702 5.206244 8.108686 0.000000 26 C 8.907670 3.020793 11.032397 1.398810 9.207562 27 C 8.111480 3.764150 9.684019 1.398536 7.999551 28 C 9.985959 4.400319 12.127091 2.417286 10.082411 29 C 9.280308 4.943581 10.909286 2.417777 8.988158 30 C 10.159243 5.203886 12.075999 2.792550 9.986335 31 C 11.412283 6.607490 13.340241 4.219541 11.096493 32 H 4.768279 4.222755 4.825174 5.677405 5.909049 33 H 3.240018 3.777743 6.089208 4.646063 3.879409 34 H 2.643092 4.398641 5.188977 5.923310 4.126215 35 H 6.313827 4.841993 5.709861 4.819751 6.491903 36 H 5.974146 5.788544 4.302598 6.341007 6.424102 37 H 6.864554 4.693789 5.912119 5.331247 7.509909 38 H 3.744710 5.587990 5.046299 5.588217 3.223239 39 H 4.671413 7.182133 3.363702 7.315511 4.221524 40 H 4.585876 8.498538 2.156133 9.954776 5.815710 41 H 5.639074 9.353118 2.136565 9.739180 5.283307 42 H 1.077135 6.816055 4.893451 8.224466 3.142609 43 H 7.505030 1.076258 9.765651 2.938771 8.437281 44 H 3.126886 8.501780 5.732300 8.719271 1.077002 45 H 9.007706 2.723257 11.278555 2.156183 9.526657 46 H 7.524559 4.024157 8.780406 2.138874 7.309352 47 H 10.823551 5.059516 13.114785 3.397059 10.978046 48 H 9.645266 5.881633 11.057947 3.397750 9.138248 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382063 2.420892 0.000000 30 C 2.405011 2.404677 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447309 1.426991 32 H 6.799707 6.115557 8.060042 7.489737 8.366106 33 H 5.697495 4.984062 6.802440 6.215251 7.030190 34 H 6.919447 6.431183 8.153814 7.742786 8.521793 35 H 6.168253 4.571796 7.093143 5.752133 6.919112 36 H 7.648409 6.265830 8.688121 7.493896 8.624607 37 H 6.513101 5.466399 7.587184 6.705918 7.675115 38 H 6.888442 5.279112 7.749999 6.355829 7.521715 39 H 8.694032 6.916194 9.573256 7.985581 9.262326 40 H 11.120174 10.203254 12.349185 11.527117 12.540347 41 H 11.113085 9.382150 12.035768 10.450994 11.738702 42 H 9.184612 8.609229 10.342370 9.833572 10.642255 43 H 2.912386 4.307188 4.245365 5.305694 5.284010 44 H 9.821018 8.469858 10.594118 9.349907 10.381448 45 H 1.080751 3.393687 2.125840 3.862989 3.379158 46 H 3.382621 1.079686 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347405 3.321928 0.000000 34 H 9.890949 2.564458 1.773120 0.000000 35 H 8.154586 3.051489 4.236475 4.682865 0.000000 36 H 9.893359 2.504638 4.716478 4.516012 1.771004 37 H 8.972765 2.479602 4.892106 4.822743 1.768409 38 H 8.692912 4.021730 2.539360 3.480366 3.449260 39 H 10.407860 4.271539 4.487458 4.651993 3.446749 40 H 13.893063 4.515337 6.118425 4.701976 6.465978 41 H 12.875868 5.759311 6.552776 6.205849 5.491415 42 H 11.941626 4.685883 3.632953 2.541505 6.705536 43 H 6.617418 5.156686 4.593962 5.158959 5.900069 44 H 11.403732 6.843408 4.766236 5.174156 7.101242 45 H 4.570839 6.836188 5.865077 6.895732 6.652760 46 H 4.586158 5.541065 4.534884 5.966295 3.686423 47 H 2.666694 8.938639 7.669744 8.971551 8.119360 48 H 2.667234 8.011646 6.727895 8.300401 5.950384 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930609 4.789797 0.000000 39 H 3.049339 4.601046 2.388796 0.000000 40 H 4.991470 6.190294 5.969473 4.938538 0.000000 41 H 4.431846 6.197461 4.713951 2.494737 4.285381 42 H 6.209064 6.989453 4.556529 5.338200 4.226670 43 H 6.830714 5.667187 6.563016 8.233768 9.336174 44 H 7.100964 8.264490 3.740774 4.579048 6.583819 45 H 7.983012 6.760830 7.385034 9.195128 11.159220 46 H 5.409519 4.816167 4.412932 5.909697 9.447299 47 H 9.682678 8.515707 8.761906 10.623762 13.249893 48 H 7.714806 7.085949 6.473697 7.966009 11.864683 41 42 43 44 45 41 H 0.000000 42 H 6.128463 0.000000 43 H 10.391951 7.462602 0.000000 44 H 5.479783 4.155135 9.288938 0.000000 45 H 11.553212 9.164808 2.250797 10.217552 0.000000 46 H 8.368580 8.082344 4.773559 7.752204 4.281213 47 H 13.082177 11.134997 4.694810 11.497493 2.449593 48 H 10.391711 10.284532 6.323472 9.390709 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897521 0.0621768 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1216586636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0818360841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 1456 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2602 2150. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000606 -0.000003308 -0.000002108 2 9 0.000000379 -0.000003617 -0.000000932 3 9 0.000000180 -0.000000258 -0.000000802 4 8 -0.000000246 0.000001447 0.000000578 5 7 -0.000000504 -0.000001798 0.000003024 6 7 0.000000354 0.000000183 -0.000001353 7 7 -0.000001021 -0.000000201 0.000004006 8 7 -0.000001144 -0.000002278 0.000005125 9 7 -0.000000400 0.000005351 0.000000733 10 6 -0.000000009 -0.000000369 0.000000004 11 6 0.000000529 -0.000000679 -0.000001948 12 6 -0.000000277 -0.000001969 0.000001351 13 6 0.000000119 -0.000000324 -0.000000303 14 6 0.000000728 0.000001065 -0.000003230 15 6 0.000000468 -0.000001071 -0.000001782 16 6 0.000000295 -0.000001960 -0.000000679 17 6 -0.000000089 0.000001363 0.000000004 18 6 0.000000385 -0.000000500 -0.000001283 19 6 0.000000215 -0.000001982 -0.000000904 20 6 0.000000004 0.000001397 -0.000000143 21 6 -0.000000871 -0.000003187 0.000003620 22 6 0.000000549 -0.000002607 -0.000001711 23 6 0.000000210 -0.000000253 -0.000000649 24 6 0.000000169 0.000000616 -0.000000866 25 6 -0.000001235 -0.000000736 0.000005328 26 6 0.000000171 0.000000034 -0.000000919 27 6 -0.000000019 0.000002491 -0.000000397 28 6 0.000000045 0.000001139 -0.000000422 29 6 -0.000000203 0.000003787 -0.000000036 30 6 -0.000000134 0.000003084 -0.000000032 31 6 -0.000000158 0.000004347 0.000000338 32 1 0.000000704 -0.000001961 -0.000002532 33 1 -0.000000348 -0.000001697 0.000001654 34 1 -0.000000034 -0.000003337 0.000000805 35 1 0.000000564 0.000002300 -0.000002712 36 1 0.000000752 0.000001328 -0.000003393 37 1 0.000001098 0.000000746 -0.000004627 38 1 -0.000000494 0.000001456 0.000001959 39 1 -0.000000205 0.000002601 0.000000383 40 1 0.000000438 -0.000003269 -0.000001229 41 1 -0.000000121 0.000002687 0.000000074 42 1 -0.000000586 -0.000004496 0.000003155 43 1 0.000000542 -0.000003456 -0.000001655 44 1 -0.000001563 0.000000345 0.000006379 45 1 0.000000365 -0.000001469 -0.000001273 46 1 -0.000000024 0.000003097 -0.000000404 47 1 0.000000111 0.000000657 -0.000000519 48 1 -0.000000292 0.000005259 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006379 RMS 0.000001917 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 0.000000024 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -3.18D-11 DEPred=-1.54D-11 R= 2.07D+00 Trust test= 2.07D+00 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-7.25754208D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 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 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.252827D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573188 2.602392 2 9 0 -3.555963 -0.942246 1.735051 3 9 0 -6.925346 -0.954849 -1.503789 4 8 0 -0.782271 0.312663 -1.216045 5 7 0 -2.180264 1.986195 0.808027 6 7 0 1.562381 -1.045282 0.237845 7 7 0 -1.971426 2.726861 -0.301255 8 7 0 -3.793151 3.458440 0.801912 9 7 0 8.655562 0.780455 -1.744289 10 6 0 -1.502346 -0.185910 -0.116573 11 6 0 -0.864625 -1.548218 0.272393 12 6 0 -1.373789 0.812790 1.053164 13 6 0 -2.968284 -0.396087 -0.486350 14 6 0 -0.773476 -2.475667 -0.936032 15 6 0 0.490708 -1.367176 0.889013 16 6 0 -3.929217 -0.766690 0.446887 17 6 0 -3.407851 -0.222491 -1.795839 18 6 0 2.654872 -0.936552 1.066534 19 6 0 -5.260995 -0.960847 0.140636 20 6 0 -4.735430 -0.407303 -2.156516 21 6 0 -3.275394 2.425753 1.441453 22 6 0 2.395059 -1.185994 2.386777 23 6 0 -5.638981 -0.773566 -1.176835 24 6 0 3.951073 -0.572954 0.484816 25 6 0 -2.963659 3.596881 -0.256597 26 6 0 5.120255 -0.544715 1.252205 27 6 0 4.025826 -0.245055 -0.872680 28 6 0 6.330428 -0.196289 0.684969 29 6 0 5.231491 0.104071 -1.451111 30 6 0 6.392589 0.130831 -0.673641 31 6 0 7.641054 0.489416 -1.264451 32 1 0 -1.520562 -1.988217 1.024424 33 1 0 -0.330039 1.111102 1.134358 34 1 0 -1.696941 0.379141 1.994454 35 1 0 -0.096418 -2.052529 -1.673587 36 1 0 -1.753609 -2.609454 -1.390729 37 1 0 -0.395715 -3.450322 -0.632499 38 1 0 -1.018346 1.250843 -1.305937 39 1 0 -2.679195 0.058478 -2.541336 40 1 0 -5.972367 -1.243625 0.900858 41 1 0 -5.069653 -0.271766 -3.174076 42 1 0 -3.644146 1.973924 2.347043 43 1 0 3.069483 -1.163989 3.225227 44 1 0 -3.084400 4.355381 -1.011601 45 1 0 5.089833 -0.802575 2.301303 46 1 0 3.122165 -0.267566 -1.463113 47 1 0 7.229054 -0.178242 1.284224 48 1 0 5.281125 0.356954 -2.500302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720033 4.673648 0.000000 4 O 4.523475 4.239944 6.279072 0.000000 5 N 4.942825 3.365663 6.042353 2.975224 0.000000 6 N 2.557727 5.333824 8.665043 3.074931 4.849984 7 N 5.855509 4.485493 6.288275 2.842407 1.350076 8 N 7.009362 4.504780 5.882518 4.799319 2.183792 9 N 9.330046 12.813853 15.679088 9.464172 11.197466 10 C 3.789018 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122478 6.343441 2.384346 3.809184 12 C 3.545658 2.882187 6.362573 2.397776 1.444774 13 C 4.969490 2.361838 4.123801 2.411106 2.823412 14 C 3.953873 4.150698 6.362447 2.802368 4.992895 15 C 1.743993 4.155946 7.803420 2.978859 4.287860 16 C 5.207842 1.352592 3.580129 3.719357 3.281408 17 C 6.196310 3.606545 3.604776 2.741573 3.628413 18 C 2.534032 6.246712 9.919046 4.310992 5.655776 19 C 6.517453 2.334446 2.339708 4.849885 4.315249 20 C 7.349438 4.101414 2.349807 4.126779 4.587616 21 C 5.786432 3.392394 5.781441 4.212256 1.339309 22 C 1.710950 5.991563 10.102469 5.032070 5.786952 23 C 7.459577 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619386 11.063312 5.107033 6.651841 25 C 6.974171 4.992110 6.161874 4.057719 2.083613 26 C 4.695260 8.698731 12.363664 6.455010 7.739533 27 C 4.961882 8.047972 10.992282 4.852498 6.805791 28 C 6.066075 9.969948 13.456657 7.379931 8.786937 29 C 6.276551 9.405623 12.202982 6.021968 7.973719 30 C 6.749781 10.292083 13.387876 7.197630 8.895590 31 C 8.172932 11.679891 14.639781 8.425318 10.148585 32 H 2.789927 2.396227 6.055692 3.295273 4.034598 33 H 3.242049 3.870873 7.397706 2.523175 2.072586 34 H 3.183091 2.295499 6.430665 3.338914 2.055196 35 H 4.383783 4.981966 6.918669 2.504769 5.178041 36 H 4.821767 3.974740 5.431148 3.084279 5.112392 37 H 3.909437 4.677916 7.044332 3.827533 5.900462 38 H 5.133301 4.527333 6.308476 0.971594 2.521832 39 H 6.389702 4.478577 4.486996 2.327945 3.896569 40 H 6.934934 2.574047 2.602669 5.817251 4.982008 41 H 8.297134 5.180765 2.588447 4.749430 5.413326 42 H 5.647114 2.981000 5.845758 4.862686 2.124070 43 H 2.443400 6.794581 11.059111 6.061469 6.582276 44 H 7.928056 5.985927 6.572188 4.656734 3.121146 45 H 4.425356 8.665445 12.604223 6.935207 7.928519 46 H 4.888330 7.435108 10.071071 3.955038 6.193001 47 H 6.764524 10.821439 14.447255 8.406763 9.666789 48 H 7.096621 9.885355 12.317134 6.198068 8.322967 6 7 8 9 10 6 N 0.000000 7 N 5.196872 0.000000 8 N 7.020213 2.251859 0.000000 9 N 7.587845 10.899711 12.985576 0.000000 10 C 3.202605 2.956074 4.401441 10.332783 0.000000 11 C 2.478809 4.453131 5.824369 10.006182 1.553662 12 C 3.569071 2.419770 3.593870 10.412237 1.543442 13 C 4.633879 3.283412 4.146976 11.750764 1.526396 14 C 2.979970 5.376274 6.881316 10.008115 2.538849 15 C 1.294650 4.923411 6.453340 8.843723 2.525640 16 C 5.502632 4.074010 4.242202 12.867462 2.558221 17 C 5.432869 3.604965 4.521727 12.105143 2.540123 18 C 1.375530 6.057562 7.807879 6.845226 4.386988 19 C 6.824591 4.961423 4.703398 14.151171 3.846314 20 C 6.767747 4.572165 4.958241 13.449883 3.829258 21 C 6.074604 2.197277 1.320427 12.458076 3.520216 22 C 2.308910 6.449972 7.897880 7.754129 4.738850 23 C 7.344029 5.144957 5.023186 14.389960 4.310597 24 C 2.447435 6.825150 8.736457 5.378926 5.500113 25 C 6.502245 1.320401 1.351911 12.047896 4.057653 26 C 3.733358 7.962937 9.781452 4.820109 6.772085 27 C 2.818189 6.717576 8.812294 4.821393 5.579953 28 C 4.863639 8.856535 10.763715 3.501652 7.873686 29 C 4.199518 7.751336 9.887976 3.502529 6.870927 30 C 5.054202 8.765545 10.816632 2.586377 7.920899 31 C 6.446895 9.916333 11.992747 1.159385 9.239883 32 H 3.318489 4.918603 5.905950 10.903431 2.133194 33 H 3.005824 2.714002 4.196863 9.441237 2.149738 34 H 3.967094 3.295058 3.911308 11.014244 2.193989 35 H 2.723919 5.314274 7.082705 9.199345 2.808058 36 H 4.011817 5.450748 6.766590 10.952959 2.749577 37 H 3.221158 6.383586 7.831417 10.052918 3.485283 38 H 3.783597 2.023950 4.125052 9.695252 1.926941 39 H 5.189711 3.555160 4.896728 11.385660 2.706321 40 H 7.566462 5.763451 5.183453 15.002334 4.704787 41 H 7.498227 5.181107 5.599319 13.839544 4.699082 42 H 6.377479 3.221550 2.147887 13.017149 3.914281 43 H 3.348119 7.279117 8.621777 7.725363 5.746815 44 H 7.233315 2.096517 2.143750 12.294049 4.891554 45 H 4.093859 8.312136 9.965532 5.620250 7.048633 46 H 2.435370 6.021724 8.175270 5.638785 4.817254 47 H 5.827337 9.777637 11.616672 3.482228 8.843056 48 H 4.826259 7.940513 10.142303 3.483926 7.210571 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889888 3.056803 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167485 3.064725 1.389845 3.846007 4.482388 17 C 3.535977 3.650484 1.392163 3.571555 4.870061 18 C 3.659461 4.392093 5.858620 4.258253 2.213720 19 C 4.437391 4.369081 2.443070 4.857131 5.814401 20 C 4.710033 4.805341 2.431539 4.633011 6.124469 21 C 4.792802 2.523592 3.431257 5.994659 5.373548 22 C 3.902226 4.469662 6.135492 4.769060 2.429543 23 C 5.049240 5.067670 2.784220 5.160259 6.495628 24 C 4.918049 5.531497 6.989417 5.287768 3.573274 25 C 5.581919 3.463282 3.999575 6.491100 6.155237 26 C 6.147018 6.637397 8.274607 6.576703 4.716042 27 C 5.189020 5.829558 7.006399 5.292726 4.106066 28 C 7.332580 7.778739 9.374325 7.634702 5.959442 29 C 6.546996 7.099535 8.271471 6.555912 5.487784 30 C 7.508751 7.985208 9.377562 7.629887 6.286343 31 C 8.880338 9.313608 10.674624 8.927704 7.694920 32 H 1.090598 2.804997 2.629299 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165101 2.622152 34 H 2.715320 1.085590 2.893386 4.194100 3.009557 35 H 2.152047 4.156549 3.521497 1.086941 2.716863 36 H 2.163905 4.222396 2.681852 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727681 38 H 3.217063 2.425611 2.680739 3.752821 3.734846 39 H 3.713651 3.897884 2.124422 3.553964 4.883448 40 H 5.155267 5.039738 3.415726 5.649828 6.464267 41 H 5.584777 5.718848 3.413953 5.321950 6.973251 42 H 4.943217 2.859524 3.755244 6.230424 5.512333 43 H 4.933971 5.326179 7.128823 5.814200 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010092 45 H 6.334669 6.778323 8.536363 6.903475 4.844098 46 H 4.532829 5.264258 6.169615 4.508830 3.696783 47 H 8.270930 8.662819 10.352202 8.616739 6.853836 48 H 7.006266 7.557962 8.525011 6.865048 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615364 6.742379 0.000000 19 C 1.380260 2.780153 7.969870 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407101 4.184590 6.827423 4.135673 4.806588 22 C 6.628384 7.217783 1.368491 7.981918 8.490686 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882763 7.712197 1.466539 9.226653 9.080716 25 C 4.524151 4.141759 7.339658 5.119417 4.773086 26 C 9.087945 9.062173 2.503222 10.448880 10.429419 27 C 8.080598 7.490813 2.473506 9.369323 8.856306 28 C 10.278248 10.049338 3.768726 11.629357 11.426801 29 C 9.395701 8.652382 3.749720 10.665832 10.004929 30 C 10.421171 9.870805 4.258878 11.732895 11.239275 31 C 11.763403 11.084560 5.685850 13.059112 12.440950 32 H 2.761757 3.825381 4.306045 3.978368 4.790934 33 H 4.117379 4.453926 3.620384 5.440109 5.704636 34 H 2.948042 4.201845 4.640082 4.234937 5.203985 35 H 4.565100 3.785442 4.040206 5.581759 4.945748 36 H 3.392032 2.932273 5.317090 4.167103 3.785123 37 H 4.566464 4.565657 4.302538 5.519618 5.515045 38 H 3.951709 2.849640 4.889361 4.998421 4.158081 39 H 3.342594 1.079652 6.516063 3.859753 2.143161 40 H 2.146629 3.858968 8.634292 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347062 4.695055 7.056075 4.011897 5.209912 43 H 7.540480 8.249448 2.209884 8.885541 9.510647 44 H 5.392265 4.655810 8.078517 5.858967 5.169129 45 H 9.207791 9.451651 2.733430 10.575121 10.796489 46 H 7.322514 6.538642 2.658010 8.563295 7.889368 47 H 11.205107 11.073956 4.641720 12.566686 12.451507 48 H 9.735446 8.736723 4.614400 10.947486 10.051549 21 22 23 24 25 21 C 0.000000 22 C 6.789138 0.000000 23 C 4.762102 8.798593 0.000000 24 C 7.882209 2.532677 9.735012 0.000000 25 C 2.086167 7.653704 5.206245 8.108683 0.000000 26 C 8.907660 3.020792 11.032396 1.398810 9.207549 27 C 8.111487 3.764151 9.684024 1.398536 7.999558 28 C 9.985949 4.400318 12.127090 2.417286 10.082398 29 C 9.280314 4.943582 10.909291 2.417778 8.988163 30 C 10.159241 5.203886 12.076001 2.792550 9.986331 31 C 11.412280 6.607490 13.340244 4.219541 11.096488 32 H 4.768278 4.222755 4.825173 5.677405 5.909049 33 H 3.240020 3.777746 6.089208 4.646059 3.879408 34 H 2.643093 4.398640 5.188977 5.923306 4.126215 35 H 6.313823 4.841993 5.709861 4.819754 6.491900 36 H 5.974143 5.788544 4.302599 6.341009 6.424101 37 H 6.864552 4.693787 5.912120 5.331248 7.509908 38 H 3.744706 5.587992 5.046302 5.588216 3.223236 39 H 4.671407 7.182135 3.363702 7.315515 4.221521 40 H 4.585874 8.498535 2.156134 9.954775 5.815713 41 H 5.639067 9.353119 2.136565 9.739184 5.283305 42 H 1.077135 6.816059 4.893443 8.224465 3.142609 43 H 7.505035 1.076257 9.765651 2.938771 8.437286 44 H 3.126886 8.501782 5.732302 8.719268 1.077002 45 H 9.007689 2.723256 11.278552 2.156183 9.526637 46 H 7.524574 4.024158 8.780414 2.138874 7.309369 47 H 10.823536 5.059515 13.114783 3.397059 10.978027 48 H 9.645277 5.881634 11.057954 3.397750 9.138260 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115557 8.060042 7.489737 8.366107 33 H 5.697483 4.984067 6.802429 6.215253 7.030186 34 H 6.919437 6.431185 8.153805 7.742788 8.521789 35 H 6.168260 4.571795 7.093150 5.752133 6.919116 36 H 7.648414 6.265829 8.688126 7.493896 8.624610 37 H 6.513109 5.466393 7.587191 6.705914 7.675117 38 H 6.888435 5.279119 7.749993 6.355834 7.521714 39 H 8.694033 6.916202 9.573258 7.985588 9.262331 40 H 11.120170 10.203256 12.349182 11.527119 12.540347 41 H 11.113086 9.382157 12.035771 10.451001 11.738707 42 H 9.184603 8.609236 10.342362 9.833578 10.642254 43 H 2.912384 4.307189 4.245364 5.305694 5.284011 44 H 9.821004 8.469866 10.594104 9.349912 10.381443 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347400 3.321929 0.000000 34 H 9.890944 2.564460 1.773120 0.000000 35 H 8.154590 3.051489 4.236472 4.682865 0.000000 36 H 9.893362 2.504638 4.716477 4.516014 1.771004 37 H 8.972767 2.479602 4.892105 4.822745 1.768409 38 H 8.692911 4.021730 2.539357 3.480365 3.449258 39 H 10.407866 4.271538 4.487457 4.651993 3.446748 40 H 13.893064 4.515336 6.118426 4.701977 6.465978 41 H 12.875874 5.759310 6.552775 6.205849 5.491416 42 H 11.941624 4.685882 3.632956 2.541507 6.705532 43 H 6.617418 5.156685 4.593966 5.158959 5.900069 44 H 11.403726 6.843408 4.766235 5.174157 7.101238 45 H 4.570839 6.836189 5.865060 6.895717 6.652769 46 H 4.586158 5.541064 4.534897 5.966304 3.686417 47 H 2.666694 8.938640 7.669729 8.971538 8.119368 48 H 2.667234 8.011646 6.727901 8.300406 5.950381 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930609 4.789796 0.000000 39 H 3.049339 4.601046 2.388799 0.000000 40 H 4.991471 6.190295 5.969475 4.938538 0.000000 41 H 4.431846 6.197462 4.713954 2.494737 4.285381 42 H 6.209060 6.989451 4.556526 5.338193 4.226664 43 H 6.830713 5.667184 6.563019 8.233770 9.336171 44 H 7.100963 8.264488 3.740772 4.579045 6.583823 45 H 7.983020 6.760843 7.385023 9.195127 11.159214 46 H 5.409514 4.816154 4.412947 5.909707 9.447304 47 H 9.682685 8.515717 8.761896 10.623763 13.249888 48 H 7.714804 7.085941 6.473707 7.966019 11.864688 41 42 43 44 45 41 H 0.000000 42 H 6.128454 0.000000 43 H 10.391953 7.462608 0.000000 44 H 5.479783 4.155134 9.288942 0.000000 45 H 11.553211 9.164793 2.250793 10.217531 0.000000 46 H 8.368589 8.082359 4.773561 7.752222 4.281213 47 H 13.082178 11.134984 4.694808 11.497473 2.449593 48 H 10.391720 10.284542 6.323474 9.390722 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897522 0.0621768 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1216505924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0818280113 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3458 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3650 2941. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000623 -0.000003359 -0.000002070 2 9 0.000000391 -0.000003620 -0.000000920 3 9 0.000000235 -0.000000248 -0.000000771 4 8 -0.000000224 0.000001418 0.000000654 5 7 -0.000000428 -0.000001833 0.000002720 6 7 0.000000316 0.000000214 -0.000001378 7 7 -0.000001163 -0.000000143 0.000004102 8 7 -0.000001229 -0.000002259 0.000005037 9 7 -0.000000318 0.000005346 0.000000698 10 6 0.000000075 -0.000000293 -0.000000067 11 6 0.000000555 -0.000000676 -0.000001936 12 6 -0.000000236 -0.000001952 0.000001341 13 6 0.000000118 -0.000000310 -0.000000309 14 6 0.000000752 0.000001030 -0.000003282 15 6 0.000000456 -0.000001096 -0.000001814 16 6 0.000000269 -0.000001953 -0.000000639 17 6 -0.000000153 0.000001342 -0.000000048 18 6 0.000000401 -0.000000630 -0.000001313 19 6 0.000000228 -0.000001987 -0.000000903 20 6 0.000000021 0.000001387 -0.000000099 21 6 -0.000000895 -0.000003119 0.000003877 22 6 0.000000516 -0.000002449 -0.000001692 23 6 0.000000159 -0.000000252 -0.000000736 24 6 0.000000201 0.000000658 -0.000000827 25 6 -0.000001034 -0.000000836 0.000005304 26 6 0.000000191 -0.000000019 -0.000000954 27 6 0.000000007 0.000002572 -0.000000389 28 6 0.000000045 0.000001173 -0.000000521 29 6 -0.000000110 0.000003791 -0.000000004 30 6 -0.000000022 0.000003111 -0.000000066 31 6 -0.000000496 0.000004274 0.000000483 32 1 0.000000684 -0.000001950 -0.000002522 33 1 -0.000000348 -0.000001689 0.000001714 34 1 -0.000000076 -0.000003360 0.000000804 35 1 0.000000557 0.000002282 -0.000002701 36 1 0.000000770 0.000001337 -0.000003376 37 1 0.000001094 0.000000739 -0.000004627 38 1 -0.000000539 0.000001456 0.000001943 39 1 -0.000000200 0.000002625 0.000000403 40 1 0.000000427 -0.000003275 -0.000001229 41 1 -0.000000114 0.000002690 0.000000080 42 1 -0.000000601 -0.000004539 0.000003177 43 1 0.000000527 -0.000003442 -0.000001651 44 1 -0.000001575 0.000000359 0.000006384 45 1 0.000000379 -0.000001494 -0.000001280 46 1 -0.000000030 0.000003095 -0.000000418 47 1 0.000000096 0.000000627 -0.000000526 48 1 -0.000000303 0.000005257 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006384 RMS 0.000001918 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 0.000000037 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= 1.55D-11 DEPred=-2.25D-12 R=-6.86D+00 Trust test=-6.86D+00 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.60132674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49525 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 -3.13887 D102 0.00940 0.00000 0.00000 0.00000 0.00000 0.00940 D103 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13205 0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13306 -0.00000 0.00000 -0.00000 -0.00000 3.13306 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.704441D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573169 2.602402 2 9 0 -3.555969 -0.942245 1.735050 3 9 0 -6.925339 -0.954862 -1.503802 4 8 0 -0.782268 0.312664 -1.216038 5 7 0 -2.180272 1.986198 0.808024 6 7 0 1.562382 -1.045277 0.237851 7 7 0 -1.971431 2.726861 -0.301258 8 7 0 -3.793160 3.458441 0.801901 9 7 0 8.655561 0.780442 -1.744301 10 6 0 -1.502346 -0.185908 -0.116567 11 6 0 -0.864623 -1.548214 0.272403 12 6 0 -1.373796 0.812795 1.053168 13 6 0 -2.968283 -0.396089 -0.486349 14 6 0 -0.773473 -2.475667 -0.936019 15 6 0 0.490709 -1.367167 0.889022 16 6 0 -3.929219 -0.766692 0.446885 17 6 0 -3.407845 -0.222495 -1.795840 18 6 0 2.654874 -0.936545 1.066538 19 6 0 -5.260995 -0.960853 0.140629 20 6 0 -4.735422 -0.407312 -2.156522 21 6 0 -3.275404 2.425756 1.441446 22 6 0 2.395063 -1.185979 2.386784 23 6 0 -5.638976 -0.773575 -1.176844 24 6 0 3.951075 -0.572952 0.484817 25 6 0 -2.963666 3.596880 -0.256606 26 6 0 5.120265 -0.544755 1.252194 27 6 0 4.025818 -0.245017 -0.872671 28 6 0 6.330438 -0.196332 0.684955 29 6 0 5.231482 0.104106 -1.451105 30 6 0 6.392589 0.130826 -0.673647 31 6 0 7.641053 0.489407 -1.264461 32 1 0 -1.520560 -1.988211 1.024436 33 1 0 -0.330047 1.111109 1.134367 34 1 0 -1.696952 0.379148 1.994458 35 1 0 -0.096416 -2.052529 -1.673575 36 1 0 -1.753605 -2.609457 -1.390715 37 1 0 -0.395709 -3.450320 -0.632482 38 1 0 -1.018347 1.250843 -1.305934 39 1 0 -2.679187 0.058474 -2.541334 40 1 0 -5.972369 -1.243631 0.900849 41 1 0 -5.069642 -0.271777 -3.174083 42 1 0 -3.644159 1.973929 2.347036 43 1 0 3.069487 -1.163967 3.225233 44 1 0 -3.084405 4.355379 -1.011612 45 1 0 5.089851 -0.802648 2.301283 46 1 0 3.122150 -0.267497 -1.463095 47 1 0 7.229071 -0.178318 1.284200 48 1 0 5.281109 0.357019 -2.500290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430265 0.000000 3 F 8.720038 4.673647 0.000000 4 O 4.523471 4.239945 6.279072 0.000000 5 N 4.942825 3.365664 6.042353 2.975223 0.000000 6 N 2.557727 5.333829 8.665041 3.074928 4.849989 7 N 5.855507 4.485493 6.288274 2.842406 1.350076 8 N 7.009364 4.504783 5.882521 4.799319 2.183792 9 N 9.330045 12.813859 15.679081 9.464169 11.197477 10 C 3.789017 2.866688 5.650183 1.405675 2.456114 11 C 2.830616 3.122479 6.343441 2.384346 3.809184 12 C 3.545658 2.882188 6.362573 2.397776 1.444774 13 C 4.969493 2.361838 4.123801 2.411107 2.823412 14 C 3.953874 4.150696 6.362443 2.802370 4.992895 15 C 1.743993 4.155951 7.803421 2.978856 4.287862 16 C 5.207847 1.352592 3.580129 3.719357 3.281408 17 C 6.196311 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246720 9.919046 4.310989 5.655784 19 C 6.517460 2.334446 2.339707 4.849885 4.315249 20 C 7.349441 4.101414 2.349807 4.126779 4.587615 21 C 5.786435 3.392396 5.781443 4.212256 1.339309 22 C 1.710950 5.991572 10.102473 5.032066 5.786957 23 C 7.459582 3.584201 1.339588 4.976853 4.849606 24 C 3.972343 7.619394 11.063310 5.107030 6.651851 25 C 6.974170 4.992111 6.161875 4.057718 2.083613 26 C 4.695261 8.698746 12.363668 6.455016 7.739564 27 C 4.961881 8.047970 10.992272 4.852484 6.805777 28 C 6.066075 9.969961 13.456658 7.379935 8.786966 29 C 6.276550 9.405622 12.202971 6.021956 7.973709 30 C 6.749780 10.292089 13.387871 7.197626 8.895600 31 C 8.172931 11.679897 14.639774 8.425314 10.148596 32 H 2.789929 2.396228 6.055695 3.295273 4.034598 33 H 3.242044 3.870873 7.397706 2.523176 2.072586 34 H 3.183095 2.295498 6.430663 3.338914 2.055196 35 H 4.383784 4.981964 6.918663 2.504771 5.178041 36 H 4.821768 3.974735 5.431143 3.084283 5.112391 37 H 3.909438 4.677915 7.044329 3.827534 5.900461 38 H 5.133297 4.527333 6.308474 0.971594 2.521831 39 H 6.389701 4.478577 4.486996 2.327944 3.896567 40 H 6.934943 2.574047 2.602669 5.817251 4.982009 41 H 8.297136 5.180765 2.588447 4.749430 5.413325 42 H 5.647119 2.981003 5.845761 4.862686 2.124070 43 H 2.443400 6.794591 11.059116 6.061464 6.582280 44 H 7.928053 5.985929 6.572190 4.656733 3.121146 45 H 4.425357 8.665466 12.604231 6.935218 7.928567 46 H 4.888328 7.435098 10.071056 3.955010 6.192963 47 H 6.764524 10.821457 14.447259 8.406771 9.666830 48 H 7.096619 9.885349 12.317118 6.198049 8.322942 6 7 8 9 10 6 N 0.000000 7 N 5.196874 0.000000 8 N 7.020218 2.251859 0.000000 9 N 7.587844 10.899719 12.985588 0.000000 10 C 3.202606 2.956074 4.401442 10.332784 0.000000 11 C 2.478809 4.453130 5.824370 10.006180 1.553662 12 C 3.569078 2.419770 3.593870 10.412247 1.543442 13 C 4.633879 3.283411 4.146977 11.750762 1.526396 14 C 2.979967 5.376274 6.881316 10.008109 2.538849 15 C 1.294650 4.923410 6.453342 8.843722 2.525639 16 C 5.502634 4.074010 4.242205 12.867463 2.558222 17 C 5.432866 3.604964 4.521728 12.105136 2.540123 18 C 1.375530 6.057567 7.807886 6.845225 4.386989 19 C 6.824592 4.961424 4.703401 14.151169 3.846314 20 C 6.767744 4.572164 4.958243 13.449874 3.829258 21 C 6.074610 2.197278 1.320427 12.458089 3.520217 22 C 2.308910 6.449973 7.897886 7.754128 4.738850 23 C 7.344027 5.144957 5.023189 14.389954 4.310597 24 C 2.447435 6.825156 8.736467 5.378925 5.500115 25 C 6.502248 1.320400 1.351911 12.047904 4.057653 26 C 3.733356 7.962967 9.781487 4.820108 6.772094 27 C 2.818190 6.717556 8.812276 4.821393 5.579945 28 C 4.863638 8.856563 10.763749 3.501652 7.873694 29 C 4.199518 7.751319 9.887961 3.502529 6.870920 30 C 5.054201 8.765552 10.816642 2.586376 7.920900 31 C 6.446894 9.916341 11.992758 1.159385 9.239884 32 H 3.318489 4.918603 5.905951 10.903429 2.133194 33 H 3.005833 2.714003 4.196862 9.441251 2.149738 34 H 3.967104 3.295058 3.911308 11.014258 2.193988 35 H 2.723916 5.314274 7.082704 9.199338 2.808058 36 H 4.011814 5.450748 6.766590 10.952952 2.749577 37 H 3.221153 6.383586 7.831418 10.052909 3.485283 38 H 3.783597 2.023949 4.125051 9.695254 1.926941 39 H 5.189706 3.555157 4.896727 11.385649 2.706321 40 H 7.566464 5.763451 5.183457 15.002334 4.704787 41 H 7.498222 5.181106 5.599320 13.839531 4.699082 42 H 6.377487 3.221551 2.147887 13.017164 3.914281 43 H 3.348119 7.279117 8.621782 7.725361 5.746816 44 H 7.233317 2.096517 2.143750 12.294056 4.891554 45 H 4.093856 8.312182 9.965587 5.620250 7.048648 46 H 2.435372 6.021678 8.175227 5.638785 4.817235 47 H 5.827335 9.777678 11.616721 3.482228 8.843068 48 H 4.826260 7.940480 10.142270 3.483925 7.210559 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873249 3.846981 2.481471 0.000000 16 C 3.167485 3.064725 1.389845 3.846004 4.482390 17 C 3.535977 3.650483 1.392163 3.571553 4.870060 18 C 3.659460 4.392101 5.858621 4.258250 2.213720 19 C 4.437391 4.369081 2.443070 4.857128 5.814403 20 C 4.710034 4.805340 2.431540 4.633008 6.124468 21 C 4.792803 2.523592 3.431258 5.994660 5.373551 22 C 3.902227 4.469667 6.135494 4.769059 2.429543 23 C 5.049240 5.067670 2.784220 5.160255 6.495629 24 C 4.918048 5.531507 6.989417 5.287764 3.573274 25 C 5.581919 3.463282 3.999576 6.491099 6.155237 26 C 6.147016 6.637423 8.274614 6.576689 4.716041 27 C 5.189020 5.829550 7.006390 5.292731 4.106066 28 C 7.332578 7.778762 9.374330 7.634689 5.959441 29 C 6.546995 7.099530 8.271462 6.555915 5.487784 30 C 7.508749 7.985218 9.377560 7.629881 6.286342 31 C 8.880336 9.313618 10.674622 8.927697 7.694918 32 H 1.090598 2.804995 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165103 2.622154 34 H 2.715320 1.085590 2.893385 4.194100 3.009563 35 H 2.152047 4.156550 3.521494 1.086941 2.716862 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680737 3.752823 3.734844 39 H 3.713651 3.897883 2.124422 3.553964 4.883446 40 H 5.155267 5.039738 3.415726 5.649825 6.464270 41 H 5.584777 5.718848 3.413953 5.321948 6.973249 42 H 4.943219 2.859524 3.755246 6.230425 5.512338 43 H 4.933972 5.326183 7.128825 5.814199 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010092 45 H 6.334666 6.778361 8.536375 6.903454 4.844096 46 H 4.532830 5.264232 6.169597 4.508847 3.696783 47 H 8.270927 8.662852 10.352212 8.616721 6.853834 48 H 7.006265 7.557946 8.524997 6.865057 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742377 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079894 2.420648 0.000000 21 C 3.407103 4.184591 6.827432 4.135676 4.806589 22 C 6.628389 7.217783 1.368491 7.981924 8.490687 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882766 7.712193 1.466538 9.226655 9.080712 25 C 4.524152 4.141759 7.339663 5.119418 4.773086 26 C 9.087955 9.062176 2.503222 10.448888 10.429420 27 C 8.080592 7.490801 2.473506 9.369316 8.856293 28 C 10.278256 10.049338 3.768726 11.629364 11.426800 29 C 9.395696 8.652369 3.749719 10.665825 10.004916 30 C 10.421172 9.870798 4.258878 11.732895 11.239268 31 C 11.763404 11.084553 5.685849 13.059111 12.440941 32 H 2.761759 3.825383 4.306045 3.978371 4.790937 33 H 4.117379 4.453926 3.620393 5.440109 5.704637 34 H 2.948041 4.201843 4.640094 4.234936 5.203984 35 H 4.565096 3.785438 4.040203 5.581754 4.945742 36 H 3.392028 2.932273 5.317087 4.167097 3.785121 37 H 4.566462 4.565656 4.302533 5.519615 5.515043 38 H 3.951708 2.849638 4.889360 4.998420 4.158080 39 H 3.342594 1.079652 6.516058 3.859752 2.143161 40 H 2.146630 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837020 3.390982 1.079585 42 H 3.347065 4.695056 7.056086 4.011899 5.209914 43 H 7.540486 8.249447 2.209884 8.885548 9.510648 44 H 5.392266 4.655809 8.078521 5.858969 5.169129 45 H 9.207807 9.451658 2.733429 10.575134 10.796495 46 H 7.322500 6.538622 2.658010 8.563281 7.889349 47 H 11.205120 11.073960 4.641720 12.566696 12.451510 48 H 9.735435 8.736704 4.614399 10.947474 10.051530 21 22 23 24 25 21 C 0.000000 22 C 6.789145 0.000000 23 C 4.762104 8.798596 0.000000 24 C 7.882220 2.532677 9.735011 0.000000 25 C 2.086167 7.653707 5.206246 8.108690 0.000000 26 C 8.907694 3.020793 11.032400 1.398809 9.207581 27 C 8.111474 3.764149 9.684014 1.398536 7.999537 28 C 9.985982 4.400319 12.127093 2.417286 10.082429 29 C 9.280303 4.943580 10.909281 2.417777 8.988145 30 C 10.159253 5.203886 12.075997 2.792550 9.986339 31 C 11.412292 6.607489 13.340239 4.219540 11.096496 32 H 4.768279 4.222756 4.825176 5.677405 5.909050 33 H 3.240019 3.777749 6.089208 4.646071 3.879408 34 H 2.643093 4.398651 5.188976 5.923320 4.126215 35 H 6.313823 4.841992 5.709855 4.819749 6.491899 36 H 5.974143 5.788543 4.302594 6.341004 6.424101 37 H 6.864553 4.693785 5.912118 5.331241 7.509908 38 H 3.744706 5.587990 5.046300 5.588217 3.223235 39 H 4.671407 7.182132 3.363702 7.315508 4.221519 40 H 4.585877 8.498543 2.156134 9.954779 5.815715 41 H 5.639067 9.353118 2.136565 9.739177 5.283305 42 H 1.077136 6.816069 4.893445 8.224478 3.142609 43 H 7.505042 1.076258 9.765655 2.938771 8.437287 44 H 3.126886 8.501783 5.732303 8.719273 1.077002 45 H 9.007742 2.723258 11.278561 2.156182 9.526688 46 H 7.524537 4.024156 8.780397 2.138874 7.309321 47 H 10.823582 5.059516 13.114789 3.397059 10.978073 48 H 9.645251 5.881632 11.057938 3.397750 9.138223 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382063 2.420892 0.000000 30 C 2.405011 2.404677 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447309 1.426991 32 H 6.799705 6.115557 8.060040 7.489737 8.366105 33 H 5.697514 4.984058 6.802458 6.215249 7.030199 34 H 6.919466 6.431182 8.153832 7.742787 8.521803 35 H 6.168246 4.571800 7.093136 5.752136 6.919109 36 H 7.648401 6.265834 8.688114 7.493898 8.624605 37 H 6.513085 5.466403 7.587169 6.705921 7.675108 38 H 6.888450 5.279101 7.750006 6.355820 7.521715 39 H 8.694032 6.916186 9.573255 7.985573 9.262322 40 H 11.120180 10.203252 12.349191 11.527115 12.540349 41 H 11.113084 9.382142 12.035767 10.450985 11.738696 42 H 9.184638 8.609226 10.342395 9.833571 10.642268 43 H 2.912387 4.307187 4.245366 5.305692 5.284010 44 H 9.821035 8.469841 10.594134 9.349891 10.381449 45 H 1.080751 3.393687 2.125840 3.862989 3.379159 46 H 3.382621 1.079686 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762826 0.000000 33 H 8.347414 3.321926 0.000000 34 H 9.890958 2.564458 1.773120 0.000000 35 H 8.154583 3.051489 4.236476 4.682866 0.000000 36 H 9.893356 2.504638 4.716479 4.516012 1.771004 37 H 8.972758 2.479602 4.892106 4.822745 1.768409 38 H 8.692912 4.021730 2.539360 3.480365 3.449259 39 H 10.407856 4.271540 4.487458 4.651992 3.446745 40 H 13.893065 4.515338 6.118426 4.701976 6.465973 41 H 12.875861 5.759314 6.552776 6.205848 5.491410 42 H 11.941638 4.685883 3.632955 2.541506 6.705533 43 H 6.617417 5.156687 4.593967 5.158969 5.900068 44 H 11.403733 6.843408 4.766235 5.174156 7.101237 45 H 4.570839 6.836185 5.865105 6.895758 6.652749 46 H 4.586158 5.541066 4.534867 5.966285 3.686435 47 H 2.666694 8.938637 7.669768 8.971573 8.119350 48 H 2.667234 8.011647 6.727886 8.300396 5.950390 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930612 4.789797 0.000000 39 H 3.049342 4.601046 2.388796 0.000000 40 H 4.991465 6.190292 5.969475 4.938538 0.000000 41 H 4.431845 6.197460 4.713952 2.494736 4.285381 42 H 6.209059 6.989452 4.556526 5.338193 4.226667 43 H 6.830712 5.667183 6.563015 8.233767 9.336181 44 H 7.100964 8.264488 3.740770 4.579043 6.583825 45 H 7.983000 6.760807 7.385047 9.195131 11.159229 46 H 5.409528 4.816182 4.412909 5.909684 9.447293 47 H 9.682668 8.515688 8.761917 10.623764 13.249901 48 H 7.714812 7.085957 6.473681 7.965998 11.864678 41 42 43 44 45 41 H 0.000000 42 H 6.128455 0.000000 43 H 10.391952 7.462618 0.000000 44 H 5.479782 4.155135 9.288941 0.000000 45 H 11.553214 9.164846 2.250800 10.217582 0.000000 46 H 8.368569 8.082328 4.773557 7.752170 4.281212 47 H 13.082177 11.135031 4.694811 11.497519 2.449594 48 H 10.391699 10.284521 6.323470 9.390679 4.943330 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897520 0.0621768 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1214909176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0816683378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 807 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1603 749. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000656 -0.000003390 -0.000002108 2 9 0.000000387 -0.000003610 -0.000001058 3 9 0.000000152 -0.000000257 -0.000000829 4 8 -0.000000204 0.000001407 0.000000589 5 7 -0.000001054 -0.000001824 0.000003502 6 7 0.000000313 0.000000139 -0.000001387 7 7 -0.000000664 -0.000000396 0.000003947 8 7 -0.000001019 -0.000002719 0.000005362 9 7 -0.000000532 0.000005290 0.000000779 10 6 -0.000000072 -0.000000483 -0.000000006 11 6 0.000000419 -0.000000591 -0.000001981 12 6 -0.000000272 -0.000001956 0.000001304 13 6 -0.000000020 -0.000000362 -0.000000139 14 6 0.000000745 0.000001050 -0.000003230 15 6 0.000000575 -0.000001057 -0.000001791 16 6 0.000000239 -0.000001917 -0.000000806 17 6 0.000000095 0.000001332 0.000000167 18 6 0.000000243 -0.000000540 -0.000001351 19 6 0.000000389 -0.000001958 -0.000000919 20 6 -0.000000098 0.000001401 -0.000000231 21 6 -0.000000635 -0.000003057 0.000003429 22 6 0.000000466 -0.000002580 -0.000001523 23 6 0.000000173 -0.000000307 -0.000000387 24 6 0.000000150 0.000000654 -0.000000986 25 6 -0.000001570 -0.000000372 0.000005312 26 6 0.000000314 0.000000006 -0.000000864 27 6 0.000000004 0.000002569 -0.000000491 28 6 0.000000099 0.000001228 -0.000000569 29 6 -0.000000107 0.000003730 0.000000061 30 6 -0.000000210 0.000003050 -0.000000047 31 6 -0.000000034 0.000004420 0.000000321 32 1 0.000000709 -0.000001936 -0.000002537 33 1 -0.000000312 -0.000001690 0.000001672 34 1 -0.000000023 -0.000003296 0.000000706 35 1 0.000000557 0.000002290 -0.000002682 36 1 0.000000750 0.000001328 -0.000003392 37 1 0.000001100 0.000000740 -0.000004629 38 1 -0.000000491 0.000001526 0.000001904 39 1 -0.000000173 0.000002623 0.000000326 40 1 0.000000467 -0.000003254 -0.000001286 41 1 -0.000000143 0.000002706 0.000000001 42 1 -0.000000493 -0.000004382 0.000002917 43 1 0.000000557 -0.000003434 -0.000001631 44 1 -0.000001546 0.000000378 0.000006324 45 1 0.000000350 -0.000001457 -0.000001205 46 1 -0.000000042 0.000003046 -0.000000393 47 1 0.000000093 0.000000685 -0.000000510 48 1 -0.000000291 0.000005225 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006324 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 0.000000355 RMS 0.000000066 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=-7.70D-12 R=-3.42D+00 Trust test=-3.42D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-5.63163617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49525 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 -0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 -0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 -0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 -0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 -0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A58 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 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-0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 -0.00000 0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 0.00001 0.00001 -3.12944 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13679 -0.00000 0.00000 0.00000 0.00000 3.13680 D5 -2.88294 0.00000 0.00000 0.00001 0.00001 -2.88293 D6 -0.80604 -0.00000 0.00000 0.00001 0.00001 -0.80603 D7 1.31713 0.00000 0.00000 0.00001 0.00001 1.31714 D8 3.02620 -0.00000 0.00000 -0.00000 -0.00000 3.02620 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01322 -0.00000 0.00000 -0.00000 -0.00000 -1.01322 D11 1.06159 0.00000 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0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.737983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573176 2.602389 2 9 0 -3.555962 -0.942264 1.735044 3 9 0 -6.925344 -0.954848 -1.503797 4 8 0 -0.782271 0.312675 -1.216039 5 7 0 -2.180271 1.986193 0.808041 6 7 0 1.562383 -1.045282 0.237841 7 7 0 -1.971430 2.726868 -0.301234 8 7 0 -3.793166 3.458429 0.801927 9 7 0 8.655572 0.780427 -1.744295 10 6 0 -1.502347 -0.185906 -0.116571 11 6 0 -0.864623 -1.548214 0.272388 12 6 0 -1.373795 0.812788 1.053172 13 6 0 -2.968284 -0.396084 -0.486351 14 6 0 -0.773474 -2.475658 -0.936041 15 6 0 0.490709 -1.367173 0.889008 16 6 0 -3.929217 -0.766698 0.446882 17 6 0 -3.407851 -0.222477 -1.795839 18 6 0 2.654873 -0.936547 1.066531 19 6 0 -5.260994 -0.960856 0.140629 20 6 0 -4.735429 -0.407290 -2.156518 21 6 0 -3.275407 2.425741 1.441463 22 6 0 2.395058 -1.185982 2.386775 23 6 0 -5.638979 -0.773564 -1.176841 24 6 0 3.951076 -0.572954 0.484813 25 6 0 -2.963669 3.596883 -0.256576 26 6 0 5.120250 -0.544676 1.252212 27 6 0 4.025838 -0.245100 -0.872694 28 6 0 6.330425 -0.196256 0.684975 29 6 0 5.231505 0.104018 -1.451125 30 6 0 6.392595 0.130818 -0.673646 31 6 0 7.641062 0.489396 -1.264456 32 1 0 -1.520559 -1.988218 1.024418 33 1 0 -0.330045 1.111102 1.134369 34 1 0 -1.696947 0.379134 1.994460 35 1 0 -0.096419 -2.052514 -1.673595 36 1 0 -1.753607 -2.609445 -1.390737 37 1 0 -0.395709 -3.450313 -0.632513 38 1 0 -1.018345 1.250856 -1.305924 39 1 0 -2.679195 0.058501 -2.541333 40 1 0 -5.972365 -1.243643 0.900848 41 1 0 -5.069652 -0.271744 -3.174077 42 1 0 -3.644162 1.973904 2.347048 43 1 0 3.069481 -1.163974 3.225226 44 1 0 -3.084409 4.355388 -1.011575 45 1 0 5.089822 -0.802497 2.301319 46 1 0 3.122183 -0.267640 -1.463134 47 1 0 7.229045 -0.178178 1.284238 48 1 0 5.281146 0.356867 -2.500325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430252 0.000000 3 F 8.720032 4.673648 0.000000 4 O 4.523467 4.239944 6.279073 0.000000 5 N 4.942813 3.365668 6.042353 2.975225 0.000000 6 N 2.557727 5.333825 8.665044 3.074934 4.849993 7 N 5.855496 4.485499 6.288279 2.842410 1.350076 8 N 7.009351 4.504784 5.882510 4.799317 2.183792 9 N 9.330047 12.813861 15.679092 9.464181 11.197490 10 C 3.789012 2.866686 5.650182 1.405675 2.456115 11 C 2.830615 3.122474 6.343441 2.384346 3.809185 12 C 3.545647 2.882189 6.362572 2.397776 1.444774 13 C 4.969486 2.361837 4.123801 2.411107 2.823413 14 C 3.953877 4.150691 6.362445 2.802369 4.992896 15 C 1.743993 4.155945 7.803420 2.978857 4.287861 16 C 5.207838 1.352592 3.580129 3.719357 3.281410 17 C 6.196308 3.606545 3.604776 2.741573 3.628411 18 C 2.534033 6.246713 9.919046 4.310991 5.655780 19 C 6.517451 2.334446 2.339708 4.849885 4.315251 20 C 7.349436 4.101414 2.349807 4.126779 4.587614 21 C 5.786422 3.392397 5.781433 4.212255 1.339309 22 C 1.710950 5.991560 10.102468 5.032064 5.786945 23 C 7.459575 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619389 11.063314 5.107035 6.651851 25 C 6.974159 4.992115 6.161873 4.057719 2.083613 26 C 4.695260 8.698728 12.363662 6.455003 7.739521 27 C 4.961883 8.047983 10.992289 4.852516 6.805830 28 C 6.066076 9.969947 13.456656 7.379927 8.786933 29 C 6.276552 9.405635 12.202989 6.021986 7.973759 30 C 6.749782 10.292089 13.387880 7.197637 8.895609 31 C 8.172933 11.679897 14.639785 8.425326 10.148607 32 H 2.789928 2.396221 6.055693 3.295273 4.034598 33 H 3.242035 3.870874 7.397705 2.523174 2.072585 34 H 3.183081 2.295501 6.430664 3.338914 2.055196 35 H 4.383788 4.981959 6.918664 2.504769 5.178041 36 H 4.821770 3.974731 5.431145 3.084282 5.112392 37 H 3.909445 4.677910 7.044331 3.827533 5.900462 38 H 5.133289 4.527336 6.308480 0.971594 2.521833 39 H 6.389699 4.478577 4.486996 2.327945 3.896566 40 H 6.934932 2.574047 2.602670 5.817251 4.982011 41 H 8.297133 5.180765 2.588447 4.749431 5.413322 42 H 5.647106 2.981001 5.845746 4.862683 2.124070 43 H 2.443400 6.794578 11.059110 6.061462 6.582266 44 H 7.928043 5.985934 6.572190 4.656734 3.121146 45 H 4.425356 8.665436 12.604218 6.935192 7.928488 46 H 4.888332 7.435125 10.071082 3.955071 6.193062 47 H 6.764524 10.821434 14.447251 8.406754 9.666773 48 H 7.096622 9.885371 12.317144 6.198094 8.323024 6 7 8 9 10 6 N 0.000000 7 N 5.196879 0.000000 8 N 7.020222 2.251859 0.000000 9 N 7.587845 10.899735 12.985608 0.000000 10 C 3.202610 2.956077 4.401439 10.332792 0.000000 11 C 2.478809 4.453133 5.824367 10.006183 1.553662 12 C 3.569080 2.419770 3.593870 10.412255 1.543442 13 C 4.633882 3.283416 4.146971 11.750771 1.526396 14 C 2.979967 5.376276 6.881312 10.008110 2.538848 15 C 1.294650 4.923411 6.453341 8.843724 2.525640 16 C 5.502634 4.074016 4.242201 12.867469 2.558221 17 C 5.432871 3.604967 4.521717 12.105149 2.540123 18 C 1.375531 6.057563 7.807883 6.845226 4.386989 19 C 6.824592 4.961430 4.703394 14.151177 3.846313 20 C 6.767749 4.572167 4.958230 13.449888 3.829258 21 C 6.074613 2.197278 1.320426 12.458104 3.520214 22 C 2.308910 6.449962 7.897874 7.754130 4.738846 23 C 7.344030 5.144962 5.023178 14.389965 4.310596 24 C 2.447435 6.825157 8.736469 5.378926 5.500117 25 C 6.502253 1.320401 1.351911 12.047924 4.057653 26 C 3.733359 7.962921 9.781441 4.820109 6.772080 27 C 2.818189 6.717617 8.812338 4.821393 5.579969 28 C 4.863641 8.856526 10.763712 3.501652 7.873685 29 C 4.199518 7.751378 9.888023 3.502529 6.870943 30 C 5.054203 8.765562 10.816656 2.586376 7.920907 31 C 6.446896 9.916354 11.992776 1.159385 9.239892 32 H 3.318488 4.918605 5.905947 10.903431 2.133194 33 H 3.005835 2.714000 4.196864 9.441258 2.149738 34 H 3.967103 3.295058 3.911308 11.014262 2.193989 35 H 2.723918 5.314276 7.082700 9.199342 2.808057 36 H 4.011815 5.450752 6.766585 10.952956 2.749577 37 H 3.221151 6.383589 7.831414 10.052905 3.485283 38 H 3.783599 2.023953 4.125051 9.695263 1.926942 39 H 5.189714 3.555159 4.896716 11.385666 2.706321 40 H 7.566463 5.763458 5.183452 15.002339 4.704786 41 H 7.498229 5.181108 5.599305 13.839549 4.699082 42 H 6.377489 3.221550 2.147886 13.017178 3.914278 43 H 3.348119 7.279104 8.621770 7.725364 5.746811 44 H 7.233323 2.096517 2.143750 12.294078 4.891554 45 H 4.093862 8.312098 9.965497 5.620250 7.048621 46 H 2.435368 6.021792 8.175337 5.638784 4.817281 47 H 5.827338 9.777615 11.616655 3.482228 8.843050 48 H 4.826258 7.940577 10.142371 3.483925 7.210594 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524658 0.000000 14 C 1.526027 3.889888 3.056802 0.000000 15 C 1.499975 2.873248 3.846981 2.481472 0.000000 16 C 3.167483 3.064726 1.389845 3.846002 4.482387 17 C 3.535979 3.650482 1.392163 3.571556 4.870062 18 C 3.659461 4.392097 5.858621 4.258253 2.213720 19 C 4.437389 4.369081 2.443070 4.857126 5.814401 20 C 4.710035 4.805339 2.431539 4.633011 6.124470 21 C 4.792800 2.523592 3.431252 5.994656 5.373549 22 C 3.902226 4.469657 6.135490 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160256 6.495628 24 C 4.918050 5.531506 6.989419 5.287767 3.573275 25 C 5.581919 3.463282 3.999575 6.491099 6.155237 26 C 6.147020 6.637389 8.274604 6.576711 4.716043 27 C 5.189020 5.829590 7.006411 5.292712 4.106066 28 C 7.332581 7.778737 9.374323 7.634708 5.959443 29 C 6.546996 7.099566 8.271483 6.555900 5.487784 30 C 7.508752 7.985224 9.377567 7.629883 6.286344 31 C 8.880339 9.313626 10.674631 8.927700 7.694920 32 H 1.090598 2.804996 2.629301 2.153864 2.109321 33 H 2.846182 1.088576 3.443639 4.165102 2.622153 34 H 2.715320 1.085590 2.893386 4.194099 3.009560 35 H 2.152047 4.156549 3.521493 1.086941 2.716864 36 H 2.163905 4.222396 2.681850 1.088718 3.431827 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425610 2.680742 3.752823 3.734843 39 H 3.713654 3.897882 2.124422 3.553968 4.883449 40 H 5.155265 5.039738 3.415726 5.649822 6.464266 41 H 5.584779 5.718846 3.413953 5.321953 6.973252 42 H 4.943215 2.859524 3.755237 6.230419 5.512335 43 H 4.933971 5.326172 7.128819 5.814204 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334672 6.778300 8.536354 6.903492 4.844101 46 H 4.532828 5.264307 6.169635 4.508804 3.696783 47 H 8.270931 8.662808 10.352197 8.616749 6.853837 48 H 7.006265 7.558004 8.525029 6.865027 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615365 6.742379 0.000000 19 C 1.380260 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407099 4.184581 6.827428 4.135669 4.806578 22 C 6.628381 7.217781 1.368491 7.981917 8.490684 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882765 7.712199 1.466539 9.226655 9.080718 25 C 4.524154 4.141755 7.339660 5.119420 4.773082 26 C 9.087943 9.062170 2.503223 10.448878 10.429416 27 C 8.080609 7.490824 2.473507 9.369332 8.856315 28 C 10.278247 10.049336 3.768727 11.629357 11.426800 29 C 9.395712 8.652393 3.749720 10.665842 10.004938 30 C 10.421177 9.870810 4.258879 11.732900 11.239279 31 C 11.763409 11.084566 5.685850 13.059117 12.440954 32 H 2.761756 3.825384 4.306044 3.978368 4.790937 33 H 4.117379 4.453924 3.620388 5.440109 5.704635 34 H 2.948043 4.201844 4.640087 4.234937 5.203984 35 H 4.565094 3.785440 4.040208 5.581752 4.945745 36 H 3.392026 2.932277 5.317090 4.167096 3.785125 37 H 4.566460 4.565660 4.302537 5.519614 5.515047 38 H 3.951712 2.849643 4.889356 4.998426 4.158085 39 H 3.342594 1.079652 6.516063 3.859753 2.143162 40 H 2.146629 3.858968 8.634292 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347057 4.695045 7.056082 4.011888 5.209900 43 H 7.540477 8.249445 2.209884 8.885539 9.510644 44 H 5.392269 4.655807 8.078518 5.858972 5.169126 45 H 9.207783 9.451643 2.733431 10.575114 10.796483 46 H 7.322531 6.538660 2.658011 8.563309 7.889382 47 H 11.205103 11.073951 4.641720 12.566682 12.451503 48 H 9.735461 8.736739 4.614400 10.947499 10.051562 21 22 23 24 25 21 C 0.000000 22 C 6.789134 0.000000 23 C 4.762094 8.798591 0.000000 24 C 7.882221 2.532677 9.735014 0.000000 25 C 2.086167 7.653696 5.206244 8.108692 0.000000 26 C 8.907651 3.020791 11.032393 1.398810 9.207534 27 C 8.111528 3.764152 9.684032 1.398536 7.999602 28 C 9.985948 4.400318 12.127089 2.417286 10.082391 29 C 9.280357 4.943583 10.909300 2.417778 8.988210 30 C 10.159263 5.203887 12.076005 2.792551 9.986352 31 C 11.412306 6.607491 13.340249 4.219542 11.096513 32 H 4.768276 4.222755 4.825175 5.677405 5.909049 33 H 3.240022 3.777738 6.089207 4.646069 3.879408 34 H 2.643093 4.398637 5.188977 5.923315 4.126215 35 H 6.313819 4.841998 5.709856 4.819755 6.491898 36 H 5.974138 5.788546 4.302596 6.341008 6.424101 37 H 6.864550 4.693792 5.912120 5.331243 7.509907 38 H 3.744706 5.587981 5.046306 5.588216 3.223237 39 H 4.671397 7.182133 3.363702 7.315516 4.221514 40 H 4.585872 8.498534 2.156134 9.954777 5.815718 41 H 5.639055 9.353117 2.136565 9.739185 5.283299 42 H 1.077135 6.816058 4.893431 8.224478 3.142609 43 H 7.505029 1.076258 9.765649 2.938772 8.437274 44 H 3.126886 8.501772 5.732303 8.719276 1.077002 45 H 9.007659 2.723254 11.278546 2.156183 9.526598 46 H 7.524636 4.024161 8.780426 2.138874 7.309439 47 H 10.823522 5.059514 13.114780 3.397059 10.978005 48 H 9.645337 5.881635 11.057966 3.397750 9.138330 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115555 8.060044 7.489735 8.366107 33 H 5.697473 4.984105 6.802426 6.215291 7.030204 34 H 6.919431 6.431213 8.153805 7.742816 8.521804 35 H 6.168270 4.571782 7.093157 5.752121 6.919114 36 H 7.648422 6.265818 8.688132 7.493886 8.624609 37 H 6.513119 5.466366 7.587197 6.705888 7.675107 38 H 6.888421 5.279143 7.749983 6.355859 7.521722 39 H 8.694029 6.916212 9.573256 7.985600 9.262336 40 H 11.120167 10.203265 12.349181 11.527128 12.540352 41 H 11.113083 9.382165 12.035769 10.451010 11.738711 42 H 9.184598 8.609275 10.342363 9.833619 10.642277 43 H 2.912383 4.307192 4.245364 5.305697 5.284012 44 H 9.820987 8.469911 10.594095 9.349961 10.381464 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141808 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347420 3.321927 0.000000 34 H 9.890961 2.564459 1.773120 0.000000 35 H 8.154588 3.051489 4.236474 4.682865 0.000000 36 H 9.893360 2.504637 4.716478 4.516012 1.771004 37 H 8.972756 2.479603 4.892105 4.822745 1.768409 38 H 8.692920 4.021731 2.539354 3.480364 3.449258 39 H 10.407871 4.271542 4.487455 4.651992 3.446749 40 H 13.893069 4.515334 6.118426 4.701977 6.465971 41 H 12.875878 5.759315 6.552773 6.205848 5.491414 42 H 11.941651 4.685879 3.632959 2.541507 6.705527 43 H 6.617419 5.156685 4.593956 5.158953 5.900074 44 H 11.403752 6.843408 4.766234 5.174156 7.101237 45 H 4.570839 6.836193 5.865031 6.895697 6.652787 46 H 4.586158 5.541061 4.534956 5.966346 3.686389 47 H 2.666694 8.938642 7.669716 8.971529 8.119380 48 H 2.667234 8.011643 6.727951 8.300443 5.950361 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930614 4.789796 0.000000 39 H 3.049347 4.601051 2.388801 0.000000 40 H 4.991462 6.190289 5.969480 4.938538 0.000000 41 H 4.431851 6.197466 4.713957 2.494737 4.285381 42 H 6.209052 6.989447 4.556525 5.338183 4.226657 43 H 6.830716 5.667190 6.563006 8.233767 9.336169 44 H 7.100965 8.264488 3.740773 4.579039 6.583829 45 H 7.983035 6.760869 7.384995 9.195119 11.159207 46 H 5.409494 4.816109 4.412994 5.909726 9.447317 47 H 9.682695 8.515731 8.761878 10.623757 13.249884 48 H 7.714787 7.085903 6.473746 7.966036 11.864701 41 42 43 44 45 41 H 0.000000 42 H 6.128440 0.000000 43 H 10.391951 7.462606 0.000000 44 H 5.479777 4.155134 9.288929 0.000000 45 H 11.553206 9.164768 2.250788 10.217489 0.000000 46 H 8.368602 8.082415 4.773565 7.752295 4.281213 47 H 13.082174 11.134975 4.694806 11.497448 2.449592 48 H 10.391733 10.284598 6.323476 9.390796 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897526 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1214798033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0816572172 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 807 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2404 756. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000657 -0.000003306 -0.000002035 2 9 0.000000324 -0.000003586 -0.000000935 3 9 0.000000259 -0.000000238 -0.000000755 4 8 -0.000000209 0.000001444 0.000000644 5 7 -0.000000405 -0.000002009 0.000002796 6 7 0.000000367 0.000000292 -0.000001475 7 7 -0.000001155 -0.000000305 0.000004140 8 7 -0.000001143 -0.000002132 0.000005037 9 7 -0.000000309 0.000005393 0.000000723 10 6 0.000000089 -0.000000158 -0.000000009 11 6 0.000000533 -0.000000793 -0.000001908 12 6 -0.000000238 -0.000001768 0.000001412 13 6 0.000000095 -0.000000324 -0.000000286 14 6 0.000000738 0.000000981 -0.000003292 15 6 0.000000376 -0.000001086 -0.000001769 16 6 0.000000210 -0.000001993 -0.000000638 17 6 -0.000000123 0.000001360 -0.000000045 18 6 0.000000351 -0.000000647 -0.000001246 19 6 0.000000371 -0.000001960 -0.000000812 20 6 0.000000042 0.000001388 -0.000000148 21 6 -0.000000787 -0.000003242 0.000003787 22 6 0.000000542 -0.000002485 -0.000001722 23 6 0.000000066 -0.000000270 -0.000000765 24 6 0.000000234 0.000000669 -0.000000787 25 6 -0.000001236 -0.000000650 0.000005233 26 6 0.000000184 -0.000000035 -0.000000882 27 6 0.000000021 0.000002574 -0.000000473 28 6 0.000000065 0.000001142 -0.000000366 29 6 -0.000000267 0.000003804 -0.000000102 30 6 -0.000000089 0.000003128 0.000000003 31 6 -0.000000384 0.000004228 0.000000364 32 1 0.000000715 -0.000001930 -0.000002560 33 1 -0.000000371 -0.000001685 0.000001760 34 1 -0.000000041 -0.000003389 0.000000738 35 1 0.000000584 0.000002288 -0.000002752 36 1 0.000000815 0.000001348 -0.000003358 37 1 0.000001086 0.000000747 -0.000004631 38 1 -0.000000594 0.000001378 0.000001962 39 1 -0.000000220 0.000002636 0.000000400 40 1 0.000000396 -0.000003279 -0.000001230 41 1 -0.000000112 0.000002687 0.000000054 42 1 -0.000000610 -0.000004586 0.000003165 43 1 0.000000539 -0.000003474 -0.000001678 44 1 -0.000001545 0.000000353 0.000006367 45 1 0.000000375 -0.000001496 -0.000001306 46 1 0.000000006 0.000003096 -0.000000420 47 1 0.000000100 0.000000632 -0.000000508 48 1 -0.000000300 0.000005257 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006367 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000052 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= -6.82D-12 DEPred=-2.74D-11 R= 2.49D-01 Trust test= 2.49D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.96623824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49525 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -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 0.000022 0.000004 NO Predicted change in Energy=-8.020469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573173 2.602395 2 9 0 -3.555967 -0.942253 1.735048 3 9 0 -6.925341 -0.954856 -1.503800 4 8 0 -0.782271 0.312671 -1.216038 5 7 0 -2.180273 1.986195 0.808032 6 7 0 1.562383 -1.045278 0.237846 7 7 0 -1.971434 2.726863 -0.301247 8 7 0 -3.793163 3.458437 0.801916 9 7 0 8.655568 0.780433 -1.744297 10 6 0 -1.502347 -0.185906 -0.116569 11 6 0 -0.864623 -1.548213 0.272395 12 6 0 -1.373796 0.812792 1.053170 13 6 0 -2.968284 -0.396087 -0.486350 14 6 0 -0.773472 -2.475661 -0.936030 15 6 0 0.490710 -1.367169 0.889015 16 6 0 -3.929218 -0.766694 0.446883 17 6 0 -3.407848 -0.222487 -1.795840 18 6 0 2.654874 -0.936546 1.066534 19 6 0 -5.260995 -0.960854 0.140629 20 6 0 -4.735425 -0.407302 -2.156520 21 6 0 -3.275406 2.425749 1.441456 22 6 0 2.395061 -1.185982 2.386779 23 6 0 -5.638978 -0.773570 -1.176843 24 6 0 3.951076 -0.572953 0.484815 25 6 0 -2.963669 3.596882 -0.256591 26 6 0 5.120258 -0.544715 1.252203 27 6 0 4.025829 -0.245059 -0.872683 28 6 0 6.330432 -0.196294 0.684965 29 6 0 5.231495 0.104061 -1.451115 30 6 0 6.392593 0.130821 -0.673646 31 6 0 7.641059 0.489400 -1.264458 32 1 0 -1.520559 -1.988214 1.024427 33 1 0 -0.330047 1.111107 1.134368 34 1 0 -1.696951 0.379141 1.994459 35 1 0 -0.096416 -2.052520 -1.673586 36 1 0 -1.753605 -2.609451 -1.390726 37 1 0 -0.395707 -3.450315 -0.632498 38 1 0 -1.018349 1.250850 -1.305930 39 1 0 -2.679191 0.058486 -2.541333 40 1 0 -5.972368 -1.243636 0.900849 41 1 0 -5.069646 -0.271763 -3.174081 42 1 0 -3.644160 1.973918 2.347044 43 1 0 3.069486 -1.163974 3.225229 44 1 0 -3.084409 4.355384 -1.011594 45 1 0 5.089836 -0.802572 2.301301 46 1 0 3.122168 -0.267569 -1.463115 47 1 0 7.229058 -0.178249 1.284220 48 1 0 5.281129 0.356941 -2.500308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430261 0.000000 3 F 8.720036 4.673647 0.000000 4 O 4.523470 4.239945 6.279072 0.000000 5 N 4.942820 3.365664 6.042352 2.975224 0.000000 6 N 2.557727 5.333829 8.665043 3.074931 4.849991 7 N 5.855503 4.485494 6.288274 2.842407 1.350076 8 N 7.009358 4.504783 5.882519 4.799318 2.183792 9 N 9.330046 12.813862 15.679088 9.464178 11.197486 10 C 3.789015 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122478 6.343442 2.384346 3.809184 12 C 3.545653 2.882188 6.362573 2.397776 1.444774 13 C 4.969490 2.361838 4.123801 2.411106 2.823412 14 C 3.953875 4.150695 6.362445 2.802370 4.992895 15 C 1.743993 4.155949 7.803421 2.978857 4.287861 16 C 5.207844 1.352592 3.580129 3.719357 3.281408 17 C 6.196310 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246718 9.919046 4.310991 5.655784 19 C 6.517456 2.334446 2.339708 4.849885 4.315249 20 C 7.349439 4.101414 2.349807 4.126778 4.587614 21 C 5.786430 3.392396 5.781440 4.212256 1.339309 22 C 1.710950 5.991568 10.102472 5.032066 5.786954 23 C 7.459579 3.584201 1.339588 4.976852 4.849605 24 C 3.972344 7.619393 11.063313 5.107034 6.651853 25 C 6.974166 4.992112 6.161874 4.057719 2.083613 26 C 4.695260 8.698738 12.363666 6.455011 7.739545 27 C 4.961882 8.047979 10.992282 4.852502 6.805807 28 C 6.066075 9.969956 13.456658 7.379933 8.786952 29 C 6.276551 9.405631 12.202981 6.021973 7.973737 30 C 6.749781 10.292091 13.387876 7.197634 8.895607 31 C 8.172931 11.679899 14.639781 8.425322 10.148605 32 H 2.789928 2.396227 6.055695 3.295273 4.034598 33 H 3.242041 3.870873 7.397705 2.523176 2.072586 34 H 3.183090 2.295499 6.430663 3.338914 2.055196 35 H 4.383786 4.981964 6.918664 2.504770 5.178040 36 H 4.821769 3.974735 5.431145 3.084283 5.112391 37 H 3.909441 4.677915 7.044331 3.827533 5.900461 38 H 5.133295 4.527333 6.308475 0.971594 2.521832 39 H 6.389700 4.478577 4.486996 2.327944 3.896567 40 H 6.934939 2.574046 2.602669 5.817251 4.982008 41 H 8.297135 5.180765 2.588447 4.749430 5.413324 42 H 5.647113 2.981002 5.845757 4.862685 2.124070 43 H 2.443400 6.794587 11.059114 6.061465 6.582277 44 H 7.928049 5.985930 6.572189 4.656734 3.121146 45 H 4.425356 8.665452 12.604225 6.935206 7.928529 46 H 4.888330 7.435114 10.071070 3.955043 6.193016 47 H 6.764523 10.821447 14.447256 8.406764 9.666804 48 H 7.096621 9.885363 12.317133 6.198074 8.322986 6 7 8 9 10 6 N 0.000000 7 N 5.196877 0.000000 8 N 7.020220 2.251859 0.000000 9 N 7.587845 10.899732 12.985600 0.000000 10 C 3.202608 2.956074 4.401442 10.332790 0.000000 11 C 2.478809 4.453131 5.824370 10.006182 1.553662 12 C 3.569079 2.419770 3.593870 10.412253 1.543442 13 C 4.633880 3.283411 4.146976 11.750768 1.526396 14 C 2.979967 5.376274 6.881316 10.008109 2.538849 15 C 1.294650 4.923411 6.453342 8.843723 2.525640 16 C 5.502635 4.074011 4.242204 12.867468 2.558222 17 C 5.432868 3.604964 4.521726 12.105144 2.540123 18 C 1.375531 6.057567 7.807886 6.845226 4.386990 19 C 6.824592 4.961424 4.703399 14.151175 3.846314 20 C 6.767746 4.572164 4.958240 13.449883 3.829258 21 C 6.074612 2.197277 1.320427 12.458099 3.520216 22 C 2.308910 6.449971 7.897882 7.754129 4.738849 23 C 7.344029 5.144957 5.023187 14.389961 4.310597 24 C 2.447435 6.825159 8.736469 5.378926 5.500117 25 C 6.502250 1.320401 1.351911 12.047918 4.057653 26 C 3.733358 7.962947 9.781465 4.820108 6.772088 27 C 2.818190 6.717590 8.812310 4.821393 5.579959 28 C 4.863639 8.856548 10.763732 3.501652 7.873690 29 C 4.199518 7.751353 9.887995 3.502529 6.870933 30 C 5.054202 8.765561 10.816651 2.586377 7.920905 31 C 6.446895 9.916352 11.992769 1.159385 9.239890 32 H 3.318488 4.918603 5.905951 10.903430 2.133194 33 H 3.005834 2.714003 4.196862 9.441257 2.149738 34 H 3.967103 3.295058 3.911308 11.014262 2.193988 35 H 2.723917 5.314274 7.082703 9.199340 2.808058 36 H 4.011815 5.450749 6.766590 10.952954 2.749577 37 H 3.221152 6.383586 7.831418 10.052906 3.485283 38 H 3.783599 2.023950 4.125051 9.695263 1.926941 39 H 5.189709 3.555157 4.896725 11.385659 2.706321 40 H 7.566465 5.763452 5.183456 15.002338 4.704787 41 H 7.498225 5.181105 5.599317 13.839541 4.699082 42 H 6.377488 3.221550 2.147887 13.017173 3.914280 43 H 3.348119 7.279115 8.621779 7.725362 5.746815 44 H 7.233320 2.096517 2.143750 12.294071 4.891554 45 H 4.093859 8.312142 9.965542 5.620250 7.048635 46 H 2.435370 6.021739 8.175285 5.638785 4.817260 47 H 5.827336 9.777650 11.616689 3.482228 8.843060 48 H 4.826259 7.940533 10.142324 3.483926 7.210578 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846004 4.482389 17 C 3.535978 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392100 5.858622 4.258251 2.213720 19 C 4.437391 4.369081 2.443070 4.857128 5.814403 20 C 4.710034 4.805340 2.431539 4.633009 6.124469 21 C 4.792802 2.523592 3.431256 5.994659 5.373551 22 C 3.902226 4.469664 6.135493 4.769060 2.429543 23 C 5.049240 5.067670 2.784220 5.160256 6.495629 24 C 4.918049 5.531508 6.989419 5.287764 3.573274 25 C 5.581919 3.463282 3.999576 6.491100 6.155237 26 C 6.147018 6.637408 8.274609 6.576699 4.716042 27 C 5.189021 5.829572 7.006402 5.292721 4.106066 28 C 7.332579 7.778751 9.374328 7.634697 5.959442 29 C 6.546996 7.099551 8.271475 6.555907 5.487784 30 C 7.508751 7.985223 9.377565 7.629881 6.286343 31 C 8.880338 9.313624 10.674628 8.927698 7.694919 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165103 2.622154 34 H 2.715320 1.085590 2.893385 4.194100 3.009561 35 H 2.152047 4.156550 3.521494 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680738 3.752822 3.734844 39 H 3.713652 3.897882 2.124422 3.553965 4.883447 40 H 5.155267 5.039738 3.415726 5.649825 6.464269 41 H 5.584778 5.718847 3.413953 5.321950 6.973250 42 H 4.943218 2.859524 3.755244 6.230424 5.512337 43 H 4.933971 5.326180 7.128823 5.814200 3.485580 44 H 6.436500 4.442905 4.781824 7.211748 7.010092 45 H 6.334668 6.778332 8.536365 6.903472 4.844098 46 H 4.532830 5.264272 6.169618 4.508825 3.696783 47 H 8.270929 8.662832 10.352205 8.616734 6.853835 48 H 7.006266 7.557978 8.525015 6.865041 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742378 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407102 4.184588 6.827431 4.135674 4.806586 22 C 6.628387 7.217782 1.368491 7.981922 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882767 7.712196 1.466539 9.226656 9.080716 25 C 4.524153 4.141758 7.339663 5.119418 4.773085 26 C 9.087950 9.062173 2.503222 10.448884 10.429418 27 C 8.080602 7.490813 2.473507 9.369326 8.856305 28 C 10.278252 10.049338 3.768726 11.629361 11.426801 29 C 9.395706 8.652382 3.749720 10.665835 10.004928 30 C 10.421176 9.870805 4.258878 11.732899 11.239274 31 C 11.763408 11.084561 5.685849 13.059115 12.440949 32 H 2.761758 3.825383 4.306044 3.978371 4.790937 33 H 4.117379 4.453925 3.620392 5.440109 5.704636 34 H 2.948041 4.201843 4.640092 4.234936 5.203984 35 H 4.565096 3.785438 4.040205 5.581754 4.945743 36 H 3.392028 2.932274 5.317088 4.167098 3.785123 37 H 4.566463 4.565657 4.302534 5.519616 5.515045 38 H 3.951708 2.849639 4.889361 4.998421 4.158080 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634296 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347062 4.695053 7.056085 4.011896 5.209910 43 H 7.540483 8.249447 2.209884 8.885546 9.510647 44 H 5.392267 4.655809 8.078521 5.858970 5.169128 45 H 9.207796 9.451651 2.733430 10.575125 10.796489 46 H 7.322518 6.538642 2.658010 8.563297 7.889366 47 H 11.205112 11.073956 4.641720 12.566690 12.451507 48 H 9.735450 8.736723 4.614400 10.947489 10.051548 21 22 23 24 25 21 C 0.000000 22 C 6.789141 0.000000 23 C 4.762101 8.798595 0.000000 24 C 7.882222 2.532677 9.735013 0.000000 25 C 2.086167 7.653704 5.206245 8.108693 0.000000 26 C 8.907674 3.020792 11.032397 1.398810 9.207560 27 C 8.111503 3.764151 9.684024 1.398536 7.999573 28 C 9.985966 4.400318 12.127092 2.417286 10.082413 29 C 9.280332 4.943582 10.909292 2.417778 8.988181 30 C 10.159260 5.203886 12.076002 2.792550 9.986349 31 C 11.412302 6.607490 13.340245 4.219541 11.096508 32 H 4.768278 4.222755 4.825176 5.677405 5.909050 33 H 3.240020 3.777746 6.089208 4.646073 3.879408 34 H 2.643093 4.398646 5.188976 5.923319 4.126216 35 H 6.313822 4.841994 5.709856 4.819751 6.491899 36 H 5.974142 5.788543 4.302596 6.341006 6.424101 37 H 6.864553 4.693786 5.912120 5.331240 7.509908 38 H 3.744706 5.587989 5.046301 5.588221 3.223235 39 H 4.671404 7.182133 3.363702 7.315513 4.221518 40 H 4.585875 8.498540 2.156134 9.954779 5.815715 41 H 5.639064 9.353118 2.136565 9.739182 5.283303 42 H 1.077135 6.816065 4.893441 8.224479 3.142609 43 H 7.505039 1.076257 9.765653 2.938771 8.437285 44 H 3.126886 8.501780 5.732303 8.719277 1.077002 45 H 9.007701 2.723256 11.278554 2.156183 9.526645 46 H 7.524589 4.024158 8.780413 2.138874 7.309384 47 H 10.823553 5.059515 13.114785 3.397059 10.978042 48 H 9.645297 5.881633 11.057954 3.397750 9.138281 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799707 6.115556 8.060042 7.489736 8.366106 33 H 5.697496 4.984084 6.802444 6.215273 7.030204 34 H 6.919450 6.431200 8.153820 7.742804 8.521805 35 H 6.168258 4.571790 7.093146 5.752128 6.919111 36 H 7.648411 6.265825 8.688123 7.493891 8.624606 37 H 6.513101 5.466382 7.587181 6.705903 7.675106 38 H 6.888439 5.279127 7.749999 6.355844 7.521723 39 H 8.694031 6.916200 9.573256 7.985587 9.262330 40 H 11.120175 10.203260 12.349187 11.527123 12.540352 41 H 11.113084 9.382154 12.035769 10.450998 11.738704 42 H 9.184618 8.609253 10.342380 9.833597 10.642274 43 H 2.912384 4.307189 4.245364 5.305694 5.284010 44 H 9.821014 8.469879 10.594118 9.349930 10.381460 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347420 3.321927 0.000000 34 H 9.890961 2.564459 1.773120 0.000000 35 H 8.154585 3.051489 4.236475 4.682866 0.000000 36 H 9.893357 2.504637 4.716478 4.516012 1.771004 37 H 8.972755 2.479603 4.892106 4.822745 1.768409 38 H 8.692921 4.021730 2.539358 3.480365 3.449258 39 H 10.407865 4.271540 4.487457 4.651992 3.446746 40 H 13.893069 4.515338 6.118426 4.701976 6.465973 41 H 12.875871 5.759314 6.552775 6.205848 5.491411 42 H 11.941646 4.685882 3.632956 2.541506 6.705531 43 H 6.617418 5.156686 4.593965 5.158964 5.900070 44 H 11.403747 6.843409 4.766235 5.174157 7.101236 45 H 4.570839 6.836189 5.865069 6.895729 6.652767 46 H 4.586158 5.541064 4.534915 5.966318 3.686411 47 H 2.666694 8.938639 7.669744 8.971553 8.119365 48 H 2.667234 8.011645 6.727922 8.300422 5.950375 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930612 4.789796 0.000000 39 H 3.049343 4.601047 2.388797 0.000000 40 H 4.991466 6.190293 5.969475 4.938538 0.000000 41 H 4.431847 6.197462 4.713952 2.494737 4.285381 42 H 6.209058 6.989451 4.556526 5.338191 4.226664 43 H 6.830713 5.667184 6.563015 8.233768 9.336177 44 H 7.100965 8.264488 3.740771 4.579043 6.583826 45 H 7.983017 6.760837 7.385025 9.195125 11.159219 46 H 5.409510 4.816144 4.412956 5.909706 9.447307 47 H 9.682681 8.515708 8.761902 10.623761 13.249894 48 H 7.714799 7.085928 6.473719 7.966018 11.864691 41 42 43 44 45 41 H 0.000000 42 H 6.128451 0.000000 43 H 10.391952 7.462614 0.000000 44 H 5.479781 4.155135 9.288939 0.000000 45 H 11.553210 9.164807 2.250793 10.217537 0.000000 46 H 8.368586 8.082374 4.773561 7.752236 4.281213 47 H 13.082176 11.135003 4.694807 11.497486 2.449593 48 H 10.391717 10.284562 6.323473 9.390742 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1213279449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0815053655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3458 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1595 1392. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000646 -0.000003414 -0.000002101 2 9 0.000000396 -0.000003608 -0.000001024 3 9 0.000000182 -0.000000259 -0.000000809 4 8 -0.000000176 0.000001401 0.000000622 5 7 -0.000000909 -0.000001774 0.000003194 6 7 0.000000303 0.000000131 -0.000001383 7 7 -0.000000766 -0.000000274 0.000003945 8 7 -0.000001179 -0.000002650 0.000005268 9 7 -0.000000470 0.000005293 0.000000751 10 6 -0.000000015 -0.000000446 -0.000000064 11 6 0.000000464 -0.000000599 -0.000001989 12 6 -0.000000265 -0.000001972 0.000001308 13 6 0.000000009 -0.000000340 -0.000000175 14 6 0.000000764 0.000001049 -0.000003252 15 6 0.000000572 -0.000001056 -0.000001793 16 6 0.000000237 -0.000001949 -0.000000725 17 6 -0.000000003 0.000001330 0.000000085 18 6 0.000000274 -0.000000582 -0.000001387 19 6 0.000000351 -0.000001968 -0.000000913 20 6 -0.000000080 0.000001393 -0.000000182 21 6 -0.000000705 -0.000003006 0.000003670 22 6 0.000000471 -0.000002509 -0.000001549 23 6 0.000000180 -0.000000273 -0.000000527 24 6 0.000000198 0.000000666 -0.000000920 25 6 -0.000001310 -0.000000565 0.000005345 26 6 0.000000236 -0.000000004 -0.000000884 27 6 -0.000000008 0.000002559 -0.000000447 28 6 0.000000083 0.000001203 -0.000000525 29 6 -0.000000114 0.000003748 0.000000015 30 6 -0.000000162 0.000003063 -0.000000069 31 6 -0.000000156 0.000004400 0.000000371 32 1 0.000000685 -0.000001945 -0.000002518 33 1 -0.000000339 -0.000001679 0.000001684 34 1 -0.000000041 -0.000003332 0.000000754 35 1 0.000000551 0.000002282 -0.000002676 36 1 0.000000757 0.000001336 -0.000003382 37 1 0.000001095 0.000000743 -0.000004623 38 1 -0.000000506 0.000001522 0.000001911 39 1 -0.000000188 0.000002621 0.000000346 40 1 0.000000450 -0.000003263 -0.000001268 41 1 -0.000000128 0.000002701 0.000000032 42 1 -0.000000527 -0.000004427 0.000002988 43 1 0.000000551 -0.000003427 -0.000001631 44 1 -0.000001557 0.000000375 0.000006332 45 1 0.000000364 -0.000001464 -0.000001243 46 1 -0.000000033 0.000003065 -0.000000400 47 1 0.000000110 0.000000669 -0.000000510 48 1 -0.000000290 0.000005236 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006332 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000040 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= 3.14D-11 DEPred=-8.02D-12 R=-3.91D+00 Trust test=-3.91D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.37317141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49525 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 -0.00000 -0.00000 -3.13205 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13306 0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 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 0.000028 0.000004 NO Predicted change in Energy=-1.003250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573164 2.602391 2 9 0 -3.555965 -0.942271 1.735042 3 9 0 -6.925340 -0.954855 -1.503805 4 8 0 -0.782271 0.312683 -1.216033 5 7 0 -2.180280 1.986193 0.808047 6 7 0 1.562385 -1.045279 0.237840 7 7 0 -1.971437 2.726871 -0.301226 8 7 0 -3.793178 3.458426 0.801933 9 7 0 8.655579 0.780407 -1.744300 10 6 0 -1.502348 -0.185902 -0.116568 11 6 0 -0.864622 -1.548210 0.272389 12 6 0 -1.373801 0.812790 1.053177 13 6 0 -2.968284 -0.396083 -0.486351 14 6 0 -0.773471 -2.475651 -0.936042 15 6 0 0.490711 -1.367166 0.889009 16 6 0 -3.929217 -0.766702 0.446879 17 6 0 -3.407849 -0.222473 -1.795839 18 6 0 2.654875 -0.936542 1.066530 19 6 0 -5.260994 -0.960863 0.140623 20 6 0 -4.735426 -0.407288 -2.156521 21 6 0 -3.275418 2.425737 1.441468 22 6 0 2.395060 -1.185972 2.386776 23 6 0 -5.638977 -0.773568 -1.176847 24 6 0 3.951078 -0.572954 0.484812 25 6 0 -2.963678 3.596883 -0.256568 26 6 0 5.120252 -0.544669 1.252211 27 6 0 4.025843 -0.245110 -0.872698 28 6 0 6.330428 -0.196255 0.684974 29 6 0 5.231511 0.104003 -1.451130 30 6 0 6.392600 0.130808 -0.673650 31 6 0 7.641068 0.489380 -1.264461 32 1 0 -1.520556 -1.988216 1.024418 33 1 0 -0.330052 1.111107 1.134377 34 1 0 -1.696954 0.379133 1.994463 35 1 0 -0.096417 -2.052504 -1.673595 36 1 0 -1.753603 -2.609440 -1.390737 37 1 0 -0.395703 -3.450306 -0.632516 38 1 0 -1.018347 1.250864 -1.305918 39 1 0 -2.679193 0.058509 -2.541331 40 1 0 -5.972365 -1.243654 0.900840 41 1 0 -5.069648 -0.271740 -3.174080 42 1 0 -3.644175 1.973897 2.347050 43 1 0 3.069482 -1.163962 3.225226 44 1 0 -3.084418 4.355391 -1.011566 45 1 0 5.089821 -0.802482 2.301321 46 1 0 3.122189 -0.267655 -1.463140 47 1 0 7.229047 -0.178172 1.284238 48 1 0 5.281153 0.356842 -2.500332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430254 0.000000 3 F 8.720033 4.673648 0.000000 4 O 4.523463 4.239944 6.279073 0.000000 5 N 4.942808 3.365669 6.042352 2.975225 0.000000 6 N 2.557727 5.333829 8.665044 3.074935 4.850000 7 N 5.855490 4.485501 6.288279 2.842410 1.350076 8 N 7.009347 4.504785 5.882509 4.799317 2.183792 9 N 9.330047 12.813869 15.679095 9.464188 11.197510 10 C 3.789009 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122474 6.343441 2.384345 3.809185 12 C 3.545642 2.882190 6.362572 2.397776 1.444774 13 C 4.969486 2.361838 4.123801 2.411107 2.823412 14 C 3.953880 4.150689 6.362443 2.802370 4.992896 15 C 1.743993 4.155947 7.803421 2.978856 4.287863 16 C 5.207839 1.352592 3.580129 3.719357 3.281411 17 C 6.196307 3.606545 3.604776 2.741573 3.628409 18 C 2.534033 6.246717 9.919047 4.310990 5.655786 19 C 6.517452 2.334446 2.339708 4.849885 4.315251 20 C 7.349436 4.101414 2.349807 4.126779 4.587612 21 C 5.786419 3.392398 5.781432 4.212254 1.339309 22 C 1.710950 5.991564 10.102470 5.032060 5.786946 23 C 7.459576 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619394 11.063315 5.107037 6.651862 25 C 6.974153 4.992117 6.161874 4.057719 2.083613 26 C 4.695260 8.698732 12.363663 6.455003 7.739528 27 C 4.961883 8.047990 10.992290 4.852523 6.805849 28 C 6.066075 9.969952 13.456657 7.379928 8.786943 29 C 6.276552 9.405643 12.202991 6.021993 7.973780 30 C 6.749782 10.292096 13.387881 7.197641 8.895625 31 C 8.172932 11.679905 14.639786 8.425332 10.148626 32 H 2.789929 2.396221 6.055695 3.295273 4.034598 33 H 3.242028 3.870875 7.397705 2.523175 2.072585 34 H 3.183078 2.295501 6.430663 3.338914 2.055196 35 H 4.383790 4.981958 6.918660 2.504770 5.178041 36 H 4.821772 3.974727 5.431142 3.084284 5.112391 37 H 3.909449 4.677908 7.044330 3.827533 5.900462 38 H 5.133283 4.527336 6.308480 0.971594 2.521833 39 H 6.389697 4.478577 4.486996 2.327945 3.896564 40 H 6.934934 2.574047 2.602669 5.817251 4.982011 41 H 8.297133 5.180765 2.588447 4.749431 5.413321 42 H 5.647104 2.981002 5.845744 4.862683 2.124070 43 H 2.443400 6.794582 11.059111 6.061458 6.582267 44 H 7.928037 5.985936 6.572191 4.656734 3.121146 45 H 4.425355 8.665439 12.604218 6.935189 7.928489 46 H 4.888333 7.435133 10.071084 3.955081 6.193084 47 H 6.764523 10.821439 14.447252 8.406754 9.666781 48 H 7.096622 9.885380 12.317147 6.198104 8.323049 6 7 8 9 10 6 N 0.000000 7 N 5.196885 0.000000 8 N 7.020229 2.251859 0.000000 9 N 7.587846 10.899755 12.985632 0.000000 10 C 3.202612 2.956077 4.401439 10.332799 0.000000 11 C 2.478809 4.453133 5.824367 10.006183 1.553662 12 C 3.569087 2.419770 3.593870 10.412271 1.543442 13 C 4.633883 3.283416 4.146970 11.750777 1.526396 14 C 2.979964 5.376277 6.881312 10.008105 2.538848 15 C 1.294650 4.923411 6.453342 8.843724 2.525640 16 C 5.502636 4.074017 4.242201 12.867475 2.558221 17 C 5.432871 3.604966 4.521715 12.105152 2.540123 18 C 1.375531 6.057567 7.807889 6.845226 4.386990 19 C 6.824593 4.961431 4.703395 14.151182 3.846313 20 C 6.767749 4.572167 4.958228 13.449891 3.829258 21 C 6.074620 2.197278 1.320427 12.458127 3.520214 22 C 2.308910 6.449960 7.897875 7.754130 4.738845 23 C 7.344031 5.144962 5.023177 14.389968 4.310597 24 C 2.447436 6.825166 8.736480 5.378926 5.500121 25 C 6.502258 1.320401 1.351911 12.047947 4.057653 26 C 3.733359 7.962926 9.781449 4.820109 6.772082 27 C 2.818189 6.717635 8.812358 4.821393 5.579976 28 C 4.863641 8.856536 10.763724 3.501652 7.873688 29 C 4.199518 7.751399 9.888046 3.502529 6.870951 30 C 5.054203 8.765579 10.816675 2.586377 7.920912 31 C 6.446896 9.916373 11.992797 1.159385 9.239898 32 H 3.318488 4.918605 5.905948 10.903430 2.133194 33 H 3.005844 2.714000 4.196864 9.441277 2.149738 34 H 3.967110 3.295058 3.911308 11.014278 2.193989 35 H 2.723915 5.314276 7.082699 9.199337 2.808057 36 H 4.011813 5.450753 6.766584 10.952951 2.749577 37 H 3.221147 6.383589 7.831414 10.052895 3.485283 38 H 3.783602 2.023952 4.125051 9.695275 1.926942 39 H 5.189713 3.555157 4.896714 11.385668 2.706321 40 H 7.566465 5.763459 5.183454 15.002344 4.704786 41 H 7.498228 5.181107 5.599302 13.839549 4.699082 42 H 6.377496 3.221550 2.147886 13.017200 3.914277 43 H 3.348119 7.279102 8.621770 7.725364 5.746810 44 H 7.233328 2.096517 2.143750 12.294102 4.891554 45 H 4.093862 8.312097 9.965499 5.620250 7.048621 46 H 2.435369 6.021815 8.175361 5.638784 4.817290 47 H 5.827338 9.777621 11.616664 3.482228 8.843052 48 H 4.826258 7.940603 10.142399 3.483926 7.210603 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889888 3.056801 0.000000 15 C 1.499975 2.873250 3.846981 2.481472 0.000000 16 C 3.167483 3.064726 1.389845 3.846000 4.482388 17 C 3.535980 3.650482 1.392163 3.571556 4.870062 18 C 3.659461 4.392103 5.858622 4.258252 2.213720 19 C 4.437389 4.369081 2.443070 4.857124 5.814402 20 C 4.710035 4.805339 2.431539 4.633010 6.124470 21 C 4.792800 2.523592 3.431251 5.994655 5.373551 22 C 3.902226 4.469658 6.135490 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160255 6.495629 24 C 4.918050 5.531515 6.989422 5.287764 3.573275 25 C 5.581919 3.463282 3.999575 6.491099 6.155237 26 C 6.147020 6.637396 8.274605 6.576709 4.716043 27 C 5.189021 5.829605 7.006416 5.292706 4.106066 28 C 7.332581 7.778746 9.374326 7.634705 5.959443 29 C 6.546996 7.099583 8.271489 6.555893 5.487784 30 C 7.508752 7.985237 9.377572 7.629879 6.286344 31 C 8.880340 9.313640 10.674636 8.927694 7.694921 32 H 1.090598 2.804995 2.629302 2.153864 2.109321 33 H 2.846182 1.088576 3.443639 4.165104 2.622155 34 H 2.715321 1.085590 2.893386 4.194099 3.009563 35 H 2.152047 4.156550 3.521492 1.086941 2.716864 36 H 2.163905 4.222396 2.681849 1.088718 3.431826 37 H 2.157940 4.687453 3.995974 1.088480 2.727680 38 H 3.217063 2.425610 2.680742 3.752824 3.734842 39 H 3.713655 3.897881 2.124422 3.553969 4.883449 40 H 5.155264 5.039739 3.415726 5.649819 6.464267 41 H 5.584780 5.718846 3.413953 5.321952 6.973252 42 H 4.943215 2.859524 3.755236 6.230418 5.512338 43 H 4.933971 5.326172 7.128820 5.814204 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334672 6.778302 8.536354 6.903492 4.844101 46 H 4.532829 5.264326 6.169641 4.508796 3.696783 47 H 8.270931 8.662816 10.352199 8.616747 6.853837 48 H 7.006265 7.558024 8.525036 6.865020 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742379 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407099 4.184580 6.827435 4.135669 4.806576 22 C 6.628383 7.217780 1.368491 7.981919 8.490684 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882768 7.712199 1.466539 9.226657 9.080718 25 C 4.524155 4.141754 7.339664 5.119421 4.773081 26 C 9.087945 9.062170 2.503223 10.448880 10.429416 27 C 8.080614 7.490826 2.473507 9.369336 8.856316 28 C 10.278250 10.049336 3.768727 11.629359 11.426800 29 C 9.395718 8.652396 3.749720 10.665846 10.004940 30 C 10.421182 9.870812 4.258879 11.732904 11.239280 31 C 11.763415 11.084569 5.685850 13.059122 12.440956 32 H 2.761756 3.825386 4.306044 3.978369 4.790939 33 H 4.117379 4.453924 3.620395 5.440109 5.704635 34 H 2.948042 4.201843 4.640094 4.234937 5.203983 35 H 4.565092 3.785438 4.040206 5.581749 4.945742 36 H 3.392022 2.932277 5.317089 4.167092 3.785124 37 H 4.566459 4.565660 4.302534 5.519612 5.515047 38 H 3.951712 2.849642 4.889357 4.998426 4.158085 39 H 3.342594 1.079652 6.516062 3.859753 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347056 4.695043 7.056091 4.011888 5.209897 43 H 7.540479 8.249444 2.209884 8.885542 9.510644 44 H 5.392270 4.655806 8.078522 5.858974 5.169126 45 H 9.207785 9.451642 2.733431 10.575116 10.796482 46 H 7.322537 6.538664 2.658011 8.563314 7.889384 47 H 11.205106 11.073951 4.641720 12.566685 12.451503 48 H 9.735468 8.736743 4.614400 10.947504 10.051565 21 22 23 24 25 21 C 0.000000 22 C 6.789136 0.000000 23 C 4.762093 8.798592 0.000000 24 C 7.882232 2.532677 9.735015 0.000000 25 C 2.086167 7.653695 5.206244 8.108702 0.000000 26 C 8.907660 3.020791 11.032394 1.398810 9.207540 27 C 8.111547 3.764152 9.684034 1.398536 7.999621 28 C 9.985960 4.400317 12.127091 2.417286 10.082401 29 C 9.280378 4.943583 10.909302 2.417778 8.988232 30 C 10.159282 5.203887 12.076007 2.792551 9.986370 31 C 11.412327 6.607491 13.340252 4.219542 11.096534 32 H 4.768275 4.222755 4.825177 5.677405 5.909049 33 H 3.240021 3.777738 6.089207 4.646081 3.879407 34 H 2.643093 4.398640 5.188976 5.923326 4.126215 35 H 6.313819 4.841998 5.709853 4.819752 6.491898 36 H 5.974137 5.788546 4.302593 6.341006 6.424101 37 H 6.864549 4.693792 5.912118 5.331237 7.509907 38 H 3.744706 5.587978 5.046306 5.588221 3.223237 39 H 4.671395 7.182131 3.363702 7.315516 4.221512 40 H 4.585873 8.498537 2.156133 9.954780 5.815720 41 H 5.639053 9.353117 2.136565 9.739184 5.283297 42 H 1.077135 6.816062 4.893429 8.224491 3.142609 43 H 7.505031 1.076257 9.765650 2.938771 8.437273 44 H 3.126886 8.501770 5.732304 8.719285 1.077002 45 H 9.007662 2.723253 11.278546 2.156183 9.526598 46 H 7.524658 4.024161 8.780429 2.138874 7.309463 47 H 10.823532 5.059514 13.114781 3.397059 10.978013 48 H 9.645363 5.881635 11.057970 3.397750 9.138358 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115555 8.060043 7.489735 8.366106 33 H 5.697481 4.984125 6.802437 6.215311 7.030221 34 H 6.919439 6.431228 8.153815 7.742832 8.521818 35 H 6.168269 4.571776 7.093155 5.752115 6.919110 36 H 7.648421 6.265813 8.688130 7.493880 8.624605 37 H 6.513116 5.466355 7.587191 6.705877 7.675098 38 H 6.888422 5.279155 7.749987 6.355872 7.521731 39 H 8.694028 6.916214 9.573255 7.985602 9.262337 40 H 11.120170 10.203269 12.349185 11.527133 12.540356 41 H 11.113082 9.382165 12.035769 10.451010 11.738710 42 H 9.184607 8.609294 10.342377 9.833640 10.642296 43 H 2.912382 4.307192 4.245363 5.305697 5.284011 44 H 9.820992 8.469929 10.594104 9.349984 10.381482 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347438 3.321926 0.000000 34 H 9.890976 2.564458 1.773120 0.000000 35 H 8.154584 3.051489 4.236477 4.682866 0.000000 36 H 9.893355 2.504637 4.716479 4.516011 1.771004 37 H 8.972746 2.479603 4.892107 4.822745 1.768409 38 H 8.692931 4.021731 2.539355 3.480364 3.449259 39 H 10.407873 4.271544 4.487455 4.651991 3.446748 40 H 13.893074 4.515335 6.118426 4.701977 6.465967 41 H 12.875878 5.759317 6.552773 6.205847 5.491412 42 H 11.941671 4.685878 3.632959 2.541507 6.705527 43 H 6.617419 5.156685 4.593955 5.158957 5.900075 44 H 11.403773 6.843409 4.766233 5.174157 7.101236 45 H 4.570839 6.836193 5.865033 6.895701 6.652787 46 H 4.586158 5.541061 4.534980 5.966363 3.686380 47 H 2.666694 8.938641 7.669724 8.971538 8.119379 48 H 2.667234 8.011642 6.727976 8.300462 5.950353 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930616 4.789797 0.000000 39 H 3.049350 4.601052 2.388799 0.000000 40 H 4.991458 6.190287 5.969480 4.938538 0.000000 41 H 4.431851 6.197466 4.713957 2.494737 4.285381 42 H 6.209050 6.989446 4.556525 5.338181 4.226657 43 H 6.830716 5.667191 6.563002 8.233765 9.336173 44 H 7.100965 8.264488 3.740773 4.579037 6.583831 45 H 7.983035 6.760869 7.384993 9.195116 11.159209 46 H 5.409487 4.816095 4.413010 5.909730 9.447322 47 H 9.682694 8.515728 8.761881 10.623757 13.249888 48 H 7.714780 7.085889 6.473763 7.966040 11.864706 41 42 43 44 45 41 H 0.000000 42 H 6.128437 0.000000 43 H 10.391950 7.462610 0.000000 44 H 5.479776 4.155134 9.288926 0.000000 45 H 11.553204 9.164773 2.250787 10.217488 0.000000 46 H 8.368603 8.082436 4.773565 7.752318 4.281213 47 H 13.082173 11.134986 4.694805 11.497455 2.449592 48 H 10.391734 10.284623 6.323477 9.390825 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897528 0.0621765 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1211499631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0813273787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 5.11D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000665 -0.000003311 -0.000002081 2 9 0.000000344 -0.000003601 -0.000000896 3 9 0.000000249 -0.000000240 -0.000000759 4 8 -0.000000239 0.000001465 0.000000636 5 7 -0.000000387 -0.000001910 0.000002739 6 7 0.000000436 0.000000281 -0.000001454 7 7 -0.000001215 -0.000000294 0.000004178 8 7 -0.000001168 -0.000002074 0.000005107 9 7 -0.000000405 0.000005365 0.000000753 10 6 0.000000069 -0.000000216 -0.000000008 11 6 0.000000511 -0.000000728 -0.000001965 12 6 -0.000000242 -0.000001802 0.000001423 13 6 0.000000115 -0.000000308 -0.000000334 14 6 0.000000736 0.000000995 -0.000003282 15 6 0.000000356 -0.000001113 -0.000001716 16 6 0.000000222 -0.000001962 -0.000000666 17 6 -0.000000113 0.000001342 -0.000000021 18 6 0.000000381 -0.000000604 -0.000001201 19 6 0.000000304 -0.000001966 -0.000000847 20 6 0.000000036 0.000001383 -0.000000124 21 6 -0.000000788 -0.000003308 0.000003776 22 6 0.000000556 -0.000002518 -0.000001744 23 6 0.000000108 -0.000000264 -0.000000759 24 6 0.000000224 0.000000652 -0.000000806 25 6 -0.000001139 -0.000000763 0.000005177 26 6 0.000000110 -0.000000056 -0.000000929 27 6 -0.000000039 0.000002561 -0.000000375 28 6 0.000000023 0.000001085 -0.000000199 29 6 -0.000000408 0.000003801 -0.000000167 30 6 -0.000000192 0.000003091 0.000000037 31 6 0.000000020 0.000004356 0.000000211 32 1 0.000000697 -0.000001942 -0.000002534 33 1 -0.000000363 -0.000001696 0.000001736 34 1 -0.000000044 -0.000003377 0.000000745 35 1 0.000000578 0.000002294 -0.000002732 36 1 0.000000794 0.000001341 -0.000003369 37 1 0.000001091 0.000000739 -0.000004625 38 1 -0.000000569 0.000001387 0.000001958 39 1 -0.000000214 0.000002620 0.000000402 40 1 0.000000410 -0.000003271 -0.000001227 41 1 -0.000000115 0.000002684 0.000000061 42 1 -0.000000618 -0.000004558 0.000003176 43 1 0.000000519 -0.000003464 -0.000001698 44 1 -0.000001570 0.000000368 0.000006370 45 1 0.000000391 -0.000001506 -0.000001314 46 1 0.000000010 0.000003120 -0.000000416 47 1 0.000000147 0.000000626 -0.000000523 48 1 -0.000000276 0.000005298 0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006370 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 0.000000325 RMS 0.000000071 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= -2.91D-11 DEPred=-1.00D-11 R= 2.90D+00 Trust test= 2.90D+00 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-8.49627138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53145 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49525 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64339 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 0.00000 0.00000 -0.00000 -0.00000 1.92978 A12 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 -0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88989 0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99986 A46 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92431 0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A68 2.15582 -0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 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-0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000393 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-4.192896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573191 2.602397 2 9 0 -3.555966 -0.942228 1.735056 3 9 0 -6.925346 -0.954855 -1.503786 4 8 0 -0.782271 0.312654 -1.216049 5 7 0 -2.180262 1.986197 0.808014 6 7 0 1.562379 -1.045278 0.237850 7 7 0 -1.971429 2.726853 -0.301275 8 7 0 -3.793141 3.458450 0.801901 9 7 0 8.655556 0.780471 -1.744287 10 6 0 -1.502345 -0.185912 -0.116573 11 6 0 -0.864626 -1.548219 0.272399 12 6 0 -1.373787 0.812794 1.053158 13 6 0 -2.968284 -0.396090 -0.486349 14 6 0 -0.773476 -2.475674 -0.936021 15 6 0 0.490707 -1.367175 0.889019 16 6 0 -3.929219 -0.766683 0.446890 17 6 0 -3.407850 -0.222506 -1.795840 18 6 0 2.654872 -0.936553 1.066538 19 6 0 -5.260997 -0.960840 0.140640 20 6 0 -4.735428 -0.407320 -2.156517 21 6 0 -3.275385 2.425765 1.441445 22 6 0 2.395062 -1.186000 2.386781 23 6 0 -5.638981 -0.773571 -1.176833 24 6 0 3.951072 -0.572953 0.484819 25 6 0 -2.963658 3.596879 -0.256617 26 6 0 5.120262 -0.544762 1.252196 27 6 0 4.025814 -0.245004 -0.872666 28 6 0 6.330435 -0.196332 0.684960 29 6 0 5.231477 0.104126 -1.451097 30 6 0 6.392584 0.130840 -0.673639 31 6 0 7.641048 0.489429 -1.264450 32 1 0 -1.520563 -1.988213 1.024433 33 1 0 -0.330037 1.111106 1.134350 34 1 0 -1.696940 0.379150 1.994450 35 1 0 -0.096417 -2.052540 -1.673577 36 1 0 -1.753608 -2.609462 -1.390718 37 1 0 -0.395716 -3.450328 -0.632482 38 1 0 -1.018351 1.250832 -1.305949 39 1 0 -2.679192 0.058456 -2.541339 40 1 0 -5.972370 -1.243609 0.900864 41 1 0 -5.069650 -0.271792 -3.174079 42 1 0 -3.644133 1.973944 2.347040 43 1 0 3.069487 -1.163996 3.225230 44 1 0 -3.084400 4.355374 -1.011625 45 1 0 5.089849 -0.802666 2.301283 46 1 0 3.122145 -0.267479 -1.463089 47 1 0 7.229068 -0.178323 1.284205 48 1 0 5.281103 0.357050 -2.500279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430265 0.000000 3 F 8.720036 4.673647 0.000000 4 O 4.523481 4.239945 6.279072 0.000000 5 N 4.942835 3.365656 6.042353 2.975223 0.000000 6 N 2.557727 5.333826 8.665042 3.074929 4.849979 7 N 5.855521 4.485483 6.288267 2.842405 1.350076 8 N 7.009372 4.504775 5.882530 4.799322 2.183792 9 N 9.330046 12.813851 15.679084 9.464167 11.197453 10 C 3.789023 2.866689 5.650183 1.405675 2.456113 11 C 2.830616 3.122484 6.343441 2.384346 3.809183 12 C 3.545668 2.882185 6.362574 2.397776 1.444774 13 C 4.969495 2.361838 4.123801 2.411106 2.823411 14 C 3.953869 4.150706 6.362448 2.802368 4.992895 15 C 1.743993 4.155951 7.803420 2.978860 4.287860 16 C 5.207847 1.352592 3.580129 3.719357 3.281403 17 C 6.196313 3.606545 3.604776 2.741572 3.628415 18 C 2.534032 6.246716 9.919046 4.310994 5.655778 19 C 6.517458 2.334446 2.339707 4.849884 4.315245 20 C 7.349441 4.101414 2.349807 4.126778 4.587618 21 C 5.786441 3.392389 5.781452 4.212259 1.339309 22 C 1.710950 5.991569 10.102472 5.032076 5.786962 23 C 7.459581 3.584201 1.339588 4.976852 4.849606 24 C 3.972343 7.619388 11.063311 5.107033 6.651839 25 C 6.974183 4.992101 6.161874 4.057720 2.083613 26 C 4.695260 8.698740 12.363668 6.455021 7.739555 27 C 4.961881 8.047964 10.992274 4.852481 6.805756 28 C 6.066075 9.969954 13.456660 7.379938 8.786953 29 C 6.276550 9.405615 12.202974 6.021952 7.973685 30 C 6.749780 10.292082 13.387873 7.197626 8.895580 31 C 8.172931 11.679889 14.639777 8.425313 10.148574 32 H 2.789927 2.396234 6.055691 3.295273 4.034598 33 H 3.242061 3.870872 7.397707 2.523176 2.072586 34 H 3.183100 2.295497 6.430666 3.338913 2.055196 35 H 4.383780 4.981973 6.918671 2.504770 5.178041 36 H 4.821764 3.974749 5.431149 3.084278 5.112391 37 H 3.909429 4.677925 7.044333 3.827533 5.900461 38 H 5.133312 4.527330 6.308469 0.971594 2.521832 39 H 6.389703 4.478577 4.486996 2.327944 3.896573 40 H 6.934940 2.574046 2.602669 5.817251 4.982003 41 H 8.297136 5.180765 2.588447 4.749429 5.413330 42 H 5.647120 2.980999 5.845775 4.862689 2.124069 43 H 2.443401 6.794588 11.059115 6.061476 6.582288 44 H 7.928067 5.985918 6.572185 4.656734 3.121146 45 H 4.425356 8.665461 12.604230 6.935226 7.928564 46 H 4.888328 7.435092 10.071059 3.955003 6.192939 47 H 6.764524 10.821450 14.447260 8.406776 9.666819 48 H 7.096620 9.885342 12.317122 6.198042 8.322914 6 7 8 9 10 6 N 0.000000 7 N 5.196867 0.000000 8 N 7.020208 2.251859 0.000000 9 N 7.587844 10.899701 12.985557 0.000000 10 C 3.202603 2.956071 4.401445 10.332778 0.000000 11 C 2.478809 4.453128 5.824372 10.006181 1.553662 12 C 3.569066 2.419770 3.593870 10.412226 1.543441 13 C 4.633877 3.283405 4.146982 11.750760 1.526396 14 C 2.979971 5.376271 6.881321 10.008117 2.538849 15 C 1.294650 4.923411 6.453341 8.843723 2.525640 16 C 5.502632 4.074001 4.242204 12.867459 2.558222 17 C 5.432866 3.604962 4.521741 12.105138 2.540123 18 C 1.375530 6.057567 7.807878 6.845226 4.386989 19 C 6.824591 4.961414 4.703402 14.151168 3.846314 20 C 6.767744 4.572161 4.958258 13.449878 3.829258 21 C 6.074598 2.197277 1.320427 12.458058 3.520219 22 C 2.308910 6.449985 7.897887 7.754129 4.738854 23 C 7.344028 5.144950 5.023198 14.389956 4.310597 24 C 2.447435 6.825150 8.736452 5.378926 5.500112 25 C 6.502241 1.320401 1.351911 12.047881 4.057654 26 C 3.733356 7.962966 9.781474 4.820109 6.772092 27 C 2.818190 6.717540 8.812253 4.821393 5.579938 28 C 4.863638 8.856558 10.763731 3.501652 7.873691 29 C 4.199519 7.751299 9.887934 3.502530 6.870913 30 C 5.054201 8.765538 10.816618 2.586377 7.920895 31 C 6.446895 9.916324 11.992730 1.159385 9.239878 32 H 3.318489 4.918601 5.905953 10.903431 2.133194 33 H 3.005818 2.714005 4.196861 9.441226 2.149738 34 H 3.967090 3.295058 3.911307 11.014235 2.193988 35 H 2.723919 5.314272 7.082710 9.199346 2.808059 36 H 4.011817 5.450743 6.766597 10.952960 2.749577 37 H 3.221161 6.383583 7.831422 10.052924 3.485284 38 H 3.783598 2.023948 4.125054 9.695249 1.926940 39 H 5.189706 3.555160 4.896743 11.385654 2.706321 40 H 7.566463 5.763440 5.183454 15.002331 4.704787 41 H 7.498223 5.181105 5.599338 13.839539 4.699082 42 H 6.377472 3.221550 2.147887 13.017130 3.914285 43 H 3.348119 7.279132 8.621786 7.725361 5.746821 44 H 7.233312 2.096517 2.143750 12.294035 4.891554 45 H 4.093856 8.312187 9.965580 5.620251 7.048648 46 H 2.435372 6.021656 8.175201 5.638785 4.817227 47 H 5.827335 9.777675 11.616705 3.482228 8.843066 48 H 4.826260 7.940454 10.142238 3.483926 7.210550 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889888 3.056805 0.000000 15 C 1.499975 2.873246 3.846981 2.481472 0.000000 16 C 3.167488 3.064725 1.389845 3.846012 4.482390 17 C 3.535975 3.650486 1.392163 3.571552 4.870060 18 C 3.659461 4.392094 5.858621 4.258251 2.213720 19 C 4.437393 4.369080 2.443070 4.857135 5.814403 20 C 4.710032 4.805343 2.431540 4.633008 6.124468 21 C 4.792804 2.523592 3.431263 5.994664 5.373548 22 C 3.902227 4.469670 6.135496 4.769057 2.429543 23 C 5.049240 5.067671 2.784220 5.160260 6.495629 24 C 4.918049 5.531494 6.989416 5.287768 3.573274 25 C 5.581919 3.463282 3.999575 6.491101 6.155237 26 C 6.147016 6.637413 8.274613 6.576691 4.716041 27 C 5.189021 5.829530 7.006388 5.292739 4.106066 28 C 7.332578 7.778750 9.374329 7.634693 5.959441 29 C 6.546996 7.099509 8.271460 6.555924 5.487784 30 C 7.508750 7.985200 9.377558 7.629887 6.286342 31 C 8.880338 9.313599 10.674620 8.927705 7.694919 32 H 1.090598 2.804997 2.629299 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165101 2.622153 34 H 2.715319 1.085590 2.893386 4.194099 3.009556 35 H 2.152047 4.156549 3.521499 1.086941 2.716862 36 H 2.163905 4.222396 2.681853 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217064 2.425613 2.680734 3.752821 3.734850 39 H 3.713647 3.897886 2.124422 3.553958 4.883446 40 H 5.155270 5.039737 3.415726 5.649835 6.464269 41 H 5.584774 5.718851 3.413953 5.321946 6.973249 42 H 4.943220 2.859523 3.755254 6.230430 5.512332 43 H 4.933972 5.326188 7.128827 5.814196 3.485580 44 H 6.436500 4.442905 4.781821 7.211748 7.010094 45 H 6.334665 6.778357 8.536376 6.903454 4.844096 46 H 4.532831 5.264209 6.169594 4.508857 3.696784 47 H 8.270927 8.662841 10.352211 8.616724 6.853834 48 H 7.006267 7.557922 8.524994 6.865068 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615366 6.742378 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748972 1.388059 8.079895 2.420648 0.000000 21 C 3.407104 4.184602 6.827421 4.135678 4.806602 22 C 6.628388 7.217785 1.368491 7.981922 8.490688 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882763 7.712195 1.466538 9.226653 9.080714 25 C 4.524146 4.141765 7.339661 5.119412 4.773091 26 C 9.087952 9.062178 2.503222 10.448886 10.429422 27 C 8.080589 7.490801 2.473506 9.369315 8.856296 28 C 10.278253 10.049340 3.768726 11.629361 11.426803 29 C 9.395692 8.652370 3.749719 10.665824 10.004919 30 C 10.421169 9.870800 4.258878 11.732893 11.239271 31 C 11.763400 11.084556 5.685849 13.059109 12.440945 32 H 2.761760 3.825378 4.306044 3.978370 4.790931 33 H 4.117378 4.453928 3.620385 5.440109 5.704638 34 H 2.948041 4.201846 4.640082 4.234937 5.203987 35 H 4.565105 3.785441 4.040203 5.581763 4.945747 36 H 3.392039 2.932269 5.317088 4.167108 3.785120 37 H 4.566469 4.565653 4.302536 5.519622 5.515042 38 H 3.951704 2.849635 4.889368 4.998415 4.158076 39 H 3.342594 1.079652 6.516061 3.859752 2.143161 40 H 2.146629 3.858968 8.634294 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347070 4.695070 7.056071 4.011908 5.209930 43 H 7.540485 8.249451 2.209884 8.885546 9.510650 44 H 5.392259 4.655813 8.078521 5.858961 5.169132 45 H 9.207804 9.451661 2.733429 10.575132 10.796497 46 H 7.322497 6.538622 2.658010 8.563280 7.889351 47 H 11.205116 11.073963 4.641720 12.566694 12.451513 48 H 9.735431 8.736705 4.614400 10.947473 10.051534 21 22 23 24 25 21 C 0.000000 22 C 6.789144 0.000000 23 C 4.762112 8.798596 0.000000 24 C 7.882203 2.532677 9.735011 0.000000 25 C 2.086167 7.653715 5.206245 8.108681 0.000000 26 C 8.907679 3.020793 11.032400 1.398809 9.207577 27 C 8.111450 3.764149 9.684015 1.398536 7.999518 28 C 9.985962 4.400318 12.127094 2.417286 10.082419 29 C 9.280275 4.943580 10.909282 2.417777 8.988122 30 C 10.159227 5.203885 12.075998 2.792550 9.986321 31 C 11.412264 6.607490 13.340241 4.219541 11.096475 32 H 4.768281 4.222755 4.825173 5.677405 5.909049 33 H 3.240017 3.777756 6.089209 4.646056 3.879409 34 H 2.643092 4.398647 5.188978 5.923303 4.126215 35 H 6.313827 4.841990 5.709863 4.819753 6.491901 36 H 5.974150 5.788541 4.302600 6.341008 6.424101 37 H 6.864556 4.693780 5.912121 5.331249 7.509908 38 H 3.744708 5.588004 5.046296 5.588221 3.223236 39 H 4.671420 7.182137 3.363702 7.315512 4.221530 40 H 4.585876 8.498540 2.156133 9.954776 5.815706 41 H 5.639082 9.353120 2.136565 9.739181 5.283313 42 H 1.077135 6.816062 4.893459 8.224457 3.142609 43 H 7.505043 1.076257 9.765654 2.938770 8.437299 44 H 3.126887 8.501794 5.732299 8.719268 1.077002 45 H 9.007732 2.723258 11.278561 2.156182 9.526690 46 H 7.524511 4.024156 8.780399 2.138874 7.309298 47 H 10.823564 5.059516 13.114790 3.397059 10.978066 48 H 9.645219 5.881632 11.057940 3.397750 9.138194 26 27 28 29 30 26 C 0.000000 27 C 2.408882 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382063 2.420893 0.000000 30 C 2.405012 2.404678 1.398819 1.397614 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799705 6.115559 8.060040 7.489738 8.366106 33 H 5.697504 4.984033 6.802443 6.215222 7.030177 34 H 6.919451 6.431161 8.153814 7.742764 8.521781 35 H 6.168248 4.571808 7.093140 5.752144 6.919115 36 H 7.648403 6.265840 8.688117 7.493906 8.624610 37 H 6.513090 5.466417 7.587177 6.705936 7.675121 38 H 6.888457 5.279096 7.750010 6.355813 7.521713 39 H 8.694036 6.916188 9.573260 7.985575 9.262326 40 H 11.120176 10.203249 12.349187 11.527112 12.540346 41 H 11.113088 9.382147 12.035772 10.450991 11.738702 42 H 9.184617 8.609200 10.342370 9.833541 10.642238 43 H 2.912386 4.307186 4.245365 5.305692 5.284009 44 H 9.821034 8.469825 10.594128 9.349870 10.381434 45 H 1.080751 3.393687 2.125840 3.862989 3.379159 46 H 3.382622 1.079686 3.861645 2.141849 3.387870 47 H 2.140646 3.862302 1.080259 3.398826 2.151381 48 H 3.862668 2.141809 3.398982 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347390 3.321930 0.000000 34 H 9.890936 2.564460 1.773120 0.000000 35 H 8.154591 3.051489 4.236472 4.682864 0.000000 36 H 9.893363 2.504638 4.716477 4.516014 1.771004 37 H 8.972772 2.479602 4.892105 4.822744 1.768409 38 H 8.692908 4.021730 2.539362 3.480366 3.449258 39 H 10.407860 4.271534 4.487460 4.651994 3.446744 40 H 13.893062 4.515340 6.118425 4.701977 6.465984 41 H 12.875868 5.759307 6.552778 6.205851 5.491413 42 H 11.941607 4.685886 3.632952 2.541505 6.705537 43 H 6.617417 5.156685 4.593977 5.158967 5.900065 44 H 11.403714 6.843407 4.766236 5.174156 7.101239 45 H 4.570840 6.836184 5.865102 6.895748 6.652747 46 H 4.586159 5.541068 4.534837 5.966263 3.686447 47 H 2.666695 8.938637 7.669756 8.971557 8.119353 48 H 2.667234 8.011649 6.727854 8.300371 5.950402 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930606 4.789796 0.000000 39 H 3.049331 4.601039 2.388795 0.000000 40 H 4.991479 6.190301 5.969469 4.938538 0.000000 41 H 4.431841 6.197456 4.713949 2.494737 4.285381 42 H 6.209069 6.989456 4.556528 5.338207 4.226672 43 H 6.830709 5.667176 6.563032 8.233773 9.336177 44 H 7.100963 8.264488 3.740771 4.579053 6.583813 45 H 7.983000 6.760807 7.385059 9.195136 11.159225 46 H 5.409537 4.816200 4.412899 5.909685 9.447292 47 H 9.682671 8.515694 8.761924 10.623769 13.249896 48 H 7.714822 7.085977 6.473669 7.965999 11.864676 41 42 43 44 45 41 H 0.000000 42 H 6.128473 0.000000 43 H 10.391955 7.462612 0.000000 44 H 5.479789 4.155135 9.288957 0.000000 45 H 11.553217 9.164830 2.250799 10.217588 0.000000 46 H 8.368573 8.082301 4.773557 7.752148 4.281212 47 H 13.082182 11.135007 4.694810 11.497516 2.449594 48 H 10.391705 10.284488 6.323470 9.390651 4.943331 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897518 0.0621769 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1215852751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0817627024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2586. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1294 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3416 452. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000613 -0.000003477 -0.000002093 2 9 0.000000485 -0.000003635 -0.000001030 3 9 0.000000123 -0.000000267 -0.000000848 4 8 -0.000000144 0.000001320 0.000000573 5 7 -0.000001063 -0.000001801 0.000003445 6 7 0.000000196 0.000000063 -0.000001271 7 7 -0.000000617 -0.000000073 0.000003848 8 7 -0.000001208 -0.000002879 0.000005167 9 7 -0.000000463 0.000005259 0.000000736 10 6 -0.000000035 -0.000000590 -0.000000046 11 6 0.000000484 -0.000000550 -0.000001986 12 6 -0.000000265 -0.000002207 0.000001202 13 6 0.000000049 -0.000000358 -0.000000116 14 6 0.000000775 0.000001134 -0.000003195 15 6 0.000000647 -0.000000996 -0.000001910 16 6 0.000000314 -0.000001914 -0.000000780 17 6 0.000000003 0.000001338 0.000000076 18 6 0.000000337 -0.000000572 -0.000001517 19 6 0.000000207 -0.000001994 -0.000001003 20 6 -0.000000097 0.000001412 -0.000000201 21 6 -0.000000712 -0.000002743 0.000003575 22 6 0.000000405 -0.000002462 -0.000001518 23 6 0.000000269 -0.000000284 -0.000000385 24 6 0.000000131 0.000000654 -0.000001006 25 6 -0.000001397 -0.000000513 0.000005492 26 6 0.000000276 0.000000033 -0.000000933 27 6 0.000000014 0.000002543 -0.000000350 28 6 0.000000129 0.000001270 -0.000000770 29 6 0.000000088 0.000003743 0.000000127 30 6 -0.000000171 0.000003024 -0.000000067 31 6 -0.000000306 0.000004422 0.000000474 32 1 0.000000678 -0.000001936 -0.000002518 33 1 -0.000000315 -0.000001690 0.000001625 34 1 -0.000000064 -0.000003275 0.000000822 35 1 0.000000533 0.000002271 -0.000002647 36 1 0.000000708 0.000001320 -0.000003416 37 1 0.000001101 0.000000735 -0.000004625 38 1 -0.000000464 0.000001598 0.000001906 39 1 -0.000000178 0.000002616 0.000000331 40 1 0.000000482 -0.000003261 -0.000001274 41 1 -0.000000126 0.000002704 0.000000050 42 1 -0.000000495 -0.000004382 0.000002993 43 1 0.000000567 -0.000003412 -0.000001573 44 1 -0.000001554 0.000000334 0.000006372 45 1 0.000000353 -0.000001453 -0.000001198 46 1 -0.000000076 0.000003041 -0.000000402 47 1 0.000000073 0.000000684 -0.000000529 48 1 -0.000000291 0.000005206 0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006372 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 0.000000482 RMS 0.000000092 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 1.41D-11 DEPred=-4.19D-11 R=-3.36D-01 Trust test=-3.36D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.26890341D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47748 0.52252 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 -0.00000 0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53145 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 0.00000 2.49520 R13 2.49525 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 -0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 -0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 -0.00000 0.00000 2.77136 R34 2.61417 -0.00000 -0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 -0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 -0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 0.00000 2.64337 R41 2.64285 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 -0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 -0.00000 0.00000 -0.00000 2.04031 R47 2.64339 -0.00000 -0.00000 0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 -0.00000 0.00000 -0.00000 2.64111 R50 2.04162 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.857543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573173 2.602395 2 9 0 -3.555966 -0.942252 1.735048 3 9 0 -6.925342 -0.954856 -1.503799 4 8 0 -0.782270 0.312670 -1.216039 5 7 0 -2.180272 1.986195 0.808033 6 7 0 1.562383 -1.045278 0.237846 7 7 0 -1.971432 2.726865 -0.301247 8 7 0 -3.793164 3.458435 0.801915 9 7 0 8.655568 0.780433 -1.744297 10 6 0 -1.502347 -0.185906 -0.116569 11 6 0 -0.864623 -1.548213 0.272395 12 6 0 -1.373796 0.812792 1.053170 13 6 0 -2.968284 -0.396086 -0.486350 14 6 0 -0.773473 -2.475661 -0.936030 15 6 0 0.490710 -1.367169 0.889015 16 6 0 -3.929218 -0.766694 0.446884 17 6 0 -3.407848 -0.222487 -1.795840 18 6 0 2.654874 -0.936546 1.066534 19 6 0 -5.260995 -0.960854 0.140630 20 6 0 -4.735426 -0.407302 -2.156520 21 6 0 -3.275406 2.425748 1.441455 22 6 0 2.395061 -1.185982 2.386779 23 6 0 -5.638978 -0.773570 -1.176842 24 6 0 3.951076 -0.572953 0.484815 25 6 0 -2.963669 3.596881 -0.256591 26 6 0 5.120258 -0.544715 1.252203 27 6 0 4.025829 -0.245059 -0.872683 28 6 0 6.330432 -0.196294 0.684966 29 6 0 5.231495 0.104062 -1.451115 30 6 0 6.392593 0.130821 -0.673646 31 6 0 7.641059 0.489400 -1.264458 32 1 0 -1.520559 -1.988214 1.024426 33 1 0 -0.330046 1.111107 1.134367 34 1 0 -1.696949 0.379141 1.994458 35 1 0 -0.096417 -2.052521 -1.673585 36 1 0 -1.753605 -2.609450 -1.390727 37 1 0 -0.395709 -3.450315 -0.632498 38 1 0 -1.018348 1.250850 -1.305930 39 1 0 -2.679192 0.058486 -2.541334 40 1 0 -5.972367 -1.243636 0.900850 41 1 0 -5.069647 -0.271763 -3.174080 42 1 0 -3.644161 1.973916 2.347043 43 1 0 3.069485 -1.163973 3.225229 44 1 0 -3.084409 4.355384 -1.011593 45 1 0 5.089836 -0.802572 2.301301 46 1 0 3.122167 -0.267569 -1.463115 47 1 0 7.229058 -0.178248 1.284220 48 1 0 5.281129 0.356942 -2.500307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430260 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523470 4.239944 6.279073 0.000000 5 N 4.942820 3.365664 6.042353 2.975224 0.000000 6 N 2.557727 5.333828 8.665043 3.074931 4.849991 7 N 5.855503 4.485494 6.288276 2.842408 1.350076 8 N 7.009358 4.504781 5.882516 4.799318 2.183792 9 N 9.330047 12.813861 15.679089 9.464178 11.197486 10 C 3.789015 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122478 6.343441 2.384346 3.809184 12 C 3.545653 2.882188 6.362573 2.397776 1.444774 13 C 4.969490 2.361838 4.123801 2.411107 2.823412 14 C 3.953875 4.150695 6.362444 2.802370 4.992895 15 C 1.743993 4.155948 7.803421 2.978857 4.287862 16 C 5.207843 1.352592 3.580129 3.719357 3.281408 17 C 6.196310 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246717 9.919046 4.310991 5.655783 19 C 6.517456 2.334446 2.339707 4.849885 4.315249 20 C 7.349439 4.101414 2.349807 4.126779 4.587615 21 C 5.786429 3.392394 5.781439 4.212255 1.339309 22 C 1.710950 5.991567 10.102471 5.032066 5.786953 23 C 7.459579 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619392 11.063313 5.107034 6.651852 25 C 6.974166 4.992111 6.161874 4.057719 2.083613 26 C 4.695260 8.698737 12.363665 6.455011 7.739544 27 C 4.961882 8.047978 10.992281 4.852502 6.805806 28 C 6.066075 9.969954 13.456658 7.379932 8.786951 29 C 6.276551 9.405630 12.202981 6.021972 7.973736 30 C 6.749781 10.292090 13.387876 7.197633 8.895606 31 C 8.172932 11.679898 14.639781 8.425322 10.148604 32 H 2.789928 2.396226 6.055694 3.295273 4.034598 33 H 3.242042 3.870873 7.397706 2.523176 2.072585 34 H 3.183089 2.295499 6.430664 3.338914 2.055196 35 H 4.383785 4.981963 6.918664 2.504770 5.178041 36 H 4.821769 3.974735 5.431144 3.084282 5.112391 37 H 3.909441 4.677914 7.044330 3.827533 5.900462 38 H 5.133295 4.527334 6.308476 0.971594 2.521832 39 H 6.389700 4.478577 4.486996 2.327945 3.896567 40 H 6.934937 2.574047 2.602669 5.817251 4.982009 41 H 8.297135 5.180765 2.588447 4.749430 5.413325 42 H 5.647113 2.980999 5.845754 4.862684 2.124069 43 H 2.443400 6.794586 11.059113 6.061465 6.582276 44 H 7.928050 5.985929 6.572190 4.656734 3.121146 45 H 4.425356 8.665451 12.604224 6.935206 7.928528 46 H 4.888330 7.435113 10.071070 3.955042 6.193015 47 H 6.764524 10.821446 14.447256 8.406764 9.666803 48 H 7.096621 9.885362 12.317133 6.198074 8.322985 6 7 8 9 10 6 N 0.000000 7 N 5.196877 0.000000 8 N 7.020220 2.251859 0.000000 9 N 7.587845 10.899731 12.985601 0.000000 10 C 3.202608 2.956075 4.401441 10.332790 0.000000 11 C 2.478809 4.453131 5.824369 10.006182 1.553662 12 C 3.569079 2.419770 3.593870 10.412252 1.543442 13 C 4.633880 3.283413 4.146974 11.750768 1.526396 14 C 2.979967 5.376275 6.881314 10.008110 2.538849 15 C 1.294650 4.923411 6.453342 8.843723 2.525640 16 C 5.502634 4.074012 4.242202 12.867467 2.558221 17 C 5.432868 3.604965 4.521724 12.105145 2.540123 18 C 1.375530 6.057566 7.807886 6.845226 4.386990 19 C 6.824592 4.961426 4.703397 14.151175 3.846314 20 C 6.767747 4.572166 4.958238 13.449884 3.829258 21 C 6.074611 2.197277 1.320427 12.458099 3.520215 22 C 2.308910 6.449970 7.897882 7.754130 4.738849 23 C 7.344029 5.144959 5.023184 14.389961 4.310597 24 C 2.447435 6.825158 8.736469 5.378926 5.500117 25 C 6.502250 1.320401 1.351911 12.047918 4.057653 26 C 3.733358 7.962946 9.781465 4.820109 6.772088 27 C 2.818189 6.717589 8.812309 4.821393 5.579958 28 C 4.863639 8.856547 10.763732 3.501652 7.873690 29 C 4.199518 7.751351 9.887995 3.502529 6.870933 30 C 5.054202 8.765560 10.816651 2.586377 7.920904 31 C 6.446895 9.916351 11.992770 1.159385 9.239889 32 H 3.318488 4.918604 5.905949 10.903431 2.133194 33 H 3.005834 2.714002 4.196863 9.441256 2.149738 34 H 3.967103 3.295058 3.911308 11.014261 2.193988 35 H 2.723916 5.314275 7.082703 9.199340 2.808058 36 H 4.011815 5.450750 6.766588 10.952954 2.749577 37 H 3.221153 6.383587 7.831416 10.052907 3.485283 38 H 3.783599 2.023951 4.125051 9.695262 1.926941 39 H 5.189710 3.555159 4.896724 11.385660 2.706321 40 H 7.566464 5.763453 5.183453 15.002338 4.704787 41 H 7.498225 5.181108 5.599315 13.839542 4.699082 42 H 6.377487 3.221550 2.147887 13.017173 3.914279 43 H 3.348119 7.279113 8.621778 7.725363 5.746814 44 H 7.233320 2.096517 2.143750 12.294071 4.891554 45 H 4.093859 8.312141 9.965542 5.620251 7.048635 46 H 2.435370 6.021738 8.175284 5.638785 4.817259 47 H 5.827337 9.777648 11.616689 3.482228 8.843060 48 H 4.826259 7.940532 10.142323 3.483926 7.210578 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846004 4.482389 17 C 3.535978 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392100 5.858622 4.258251 2.213720 19 C 4.437391 4.369081 2.443070 4.857128 5.814402 20 C 4.710034 4.805340 2.431540 4.633009 6.124469 21 C 4.792801 2.523592 3.431255 5.994658 5.373550 22 C 3.902226 4.469663 6.135493 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160256 6.495629 24 C 4.918049 5.531507 6.989419 5.287765 3.573274 25 C 5.581919 3.463282 3.999575 6.491099 6.155237 26 C 6.147018 6.637407 8.274609 6.576700 4.716042 27 C 5.189021 5.829571 7.006402 5.292721 4.106066 28 C 7.332580 7.778750 9.374328 7.634698 5.959442 29 C 6.546996 7.099549 8.271474 6.555907 5.487784 30 C 7.508751 7.985222 9.377565 7.629882 6.286343 31 C 8.880339 9.313623 10.674628 8.927699 7.694920 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165103 2.622154 34 H 2.715320 1.085590 2.893386 4.194099 3.009561 35 H 2.152047 4.156550 3.521494 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752823 3.734844 39 H 3.713652 3.897883 2.124422 3.553965 4.883447 40 H 5.155266 5.039738 3.415726 5.649824 6.464268 41 H 5.584778 5.718848 3.413953 5.321950 6.973250 42 H 4.943216 2.859523 3.755241 6.230422 5.512336 43 H 4.933971 5.326179 7.128823 5.814200 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010092 45 H 6.334669 6.778331 8.536365 6.903473 4.844098 46 H 4.532830 5.264271 6.169618 4.508825 3.696783 47 H 8.270929 8.662831 10.352205 8.616735 6.853836 48 H 7.006266 7.557977 8.525015 6.865042 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742378 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407100 4.184587 6.827431 4.135672 4.806585 22 C 6.628386 7.217782 1.368491 7.981921 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882766 7.712197 1.466539 9.226655 9.080716 25 C 4.524152 4.141758 7.339663 5.119418 4.773085 26 C 9.087949 9.062173 2.503222 10.448883 10.429419 27 C 8.080602 7.490813 2.473506 9.369325 8.856305 28 C 10.278252 10.049338 3.768726 11.629361 11.426801 29 C 9.395705 8.652382 3.749720 10.665835 10.004929 30 C 10.421176 9.870805 4.258878 11.732898 11.239275 31 C 11.763408 11.084562 5.685850 13.059115 12.440950 32 H 2.761758 3.825383 4.306044 3.978370 4.790936 33 H 4.117379 4.453925 3.620391 5.440109 5.704636 34 H 2.948042 4.201844 4.640090 4.234937 5.203984 35 H 4.565096 3.785439 4.040205 5.581754 4.945743 36 H 3.392028 2.932274 5.317088 4.167098 3.785122 37 H 4.566462 4.565657 4.302534 5.519615 5.515045 38 H 3.951709 2.849640 4.889360 4.998422 4.158082 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347060 4.695051 7.056084 4.011893 5.209908 43 H 7.540482 8.249447 2.209884 8.885544 9.510647 44 H 5.392266 4.655809 8.078521 5.858970 5.169129 45 H 9.207795 9.451651 2.733430 10.575124 10.796489 46 H 7.322517 6.538642 2.658010 8.563296 7.889367 47 H 11.205112 11.073956 4.641720 12.566690 12.451507 48 H 9.735450 8.736724 4.614400 10.947488 10.051548 21 22 23 24 25 21 C 0.000000 22 C 6.789141 0.000000 23 C 4.762099 8.798594 0.000000 24 C 7.882221 2.532677 9.735013 0.000000 25 C 2.086167 7.653703 5.206245 8.108693 0.000000 26 C 8.907673 3.020792 11.032397 1.398810 9.207560 27 C 8.111503 3.764151 9.684024 1.398536 7.999572 28 C 9.985966 4.400318 12.127092 2.417286 10.082412 29 C 9.280332 4.943582 10.909292 2.417778 8.988181 30 C 10.159259 5.203886 12.076002 2.792551 9.986348 31 C 11.412301 6.607491 13.340246 4.219541 11.096508 32 H 4.768277 4.222755 4.825175 5.677405 5.909049 33 H 3.240020 3.777746 6.089208 4.646072 3.879408 34 H 2.643093 4.398644 5.188977 5.923317 4.126215 35 H 6.313822 4.841994 5.709856 4.819751 6.491899 36 H 5.974141 5.788544 4.302595 6.341006 6.424101 37 H 6.864551 4.693787 5.912119 5.331241 7.509908 38 H 3.744706 5.587988 5.046302 5.588219 3.223236 39 H 4.671403 7.182133 3.363702 7.315513 4.221519 40 H 4.585873 8.498539 2.156133 9.954779 5.815715 41 H 5.639063 9.353118 2.136565 9.739182 5.283303 42 H 1.077135 6.816064 4.893439 8.224479 3.142609 43 H 7.505038 1.076257 9.765652 2.938771 8.437284 44 H 3.126886 8.501780 5.732303 8.719277 1.077002 45 H 9.007701 2.723256 11.278554 2.156183 9.526644 46 H 7.524588 4.024158 8.780413 2.138874 7.309383 47 H 10.823553 5.059515 13.114785 3.397059 10.978041 48 H 9.645296 5.881634 11.057954 3.397750 9.138280 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799707 6.115556 8.060042 7.489737 8.366106 33 H 5.697495 4.984083 6.802443 6.215271 7.030203 34 H 6.919448 6.431198 8.153818 7.742802 8.521804 35 H 6.168258 4.571791 7.093146 5.752128 6.919112 36 H 7.648411 6.265826 8.688123 7.493892 8.624606 37 H 6.513102 5.466384 7.587183 6.705904 7.675107 38 H 6.888438 5.279125 7.749997 6.355843 7.521721 39 H 8.694031 6.916201 9.573257 7.985588 9.262330 40 H 11.120174 10.203259 12.349187 11.527122 12.540351 41 H 11.113084 9.382155 12.035769 10.450999 11.738705 42 H 9.184618 8.609252 10.342380 9.833596 10.642273 43 H 2.912384 4.307189 4.245364 5.305694 5.284010 44 H 9.821013 8.469879 10.594117 9.349929 10.381460 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140646 3.862302 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347419 3.321927 0.000000 34 H 9.890960 2.564458 1.773120 0.000000 35 H 8.154586 3.051489 4.236475 4.682865 0.000000 36 H 9.893358 2.504637 4.716478 4.516012 1.771004 37 H 8.972757 2.479602 4.892106 4.822745 1.768409 38 H 8.692920 4.021730 2.539357 3.480365 3.449259 39 H 10.407866 4.271540 4.487457 4.651992 3.446747 40 H 13.893068 4.515337 6.118426 4.701977 6.465973 41 H 12.875872 5.759313 6.552775 6.205849 5.491412 42 H 11.941646 4.685880 3.632957 2.541507 6.705530 43 H 6.617418 5.156686 4.593964 5.158962 5.900070 44 H 11.403747 6.843408 4.766234 5.174157 7.101237 45 H 4.570839 6.836189 5.865069 6.895727 6.652767 46 H 4.586158 5.541064 4.534913 5.966316 3.686412 47 H 2.666694 8.938639 7.669743 8.971551 8.119365 48 H 2.667234 8.011645 6.727920 8.300421 5.950376 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930612 4.789796 0.000000 39 H 3.049343 4.601047 2.388798 0.000000 40 H 4.991465 6.190292 5.969476 4.938538 0.000000 41 H 4.431847 6.197462 4.713954 2.494737 4.285381 42 H 6.209055 6.989449 4.556526 5.338189 4.226661 43 H 6.830713 5.667185 6.563014 8.233768 9.336176 44 H 7.100964 8.264488 3.740772 4.579043 6.583826 45 H 7.983017 6.760838 7.385023 9.195125 11.159218 46 H 5.409511 4.816145 4.412955 5.909707 9.447306 47 H 9.682682 8.515709 8.761901 10.623762 13.249893 48 H 7.714800 7.085930 6.473717 7.966019 11.864691 41 42 43 44 45 41 H 0.000000 42 H 6.128449 0.000000 43 H 10.391952 7.462613 0.000000 44 H 5.479781 4.155135 9.288938 0.000000 45 H 11.553210 9.164807 2.250793 10.217537 0.000000 46 H 8.368587 8.082373 4.773561 7.752235 4.281213 47 H 13.082176 11.135003 4.694808 11.497486 2.449593 48 H 10.391718 10.284561 6.323473 9.390742 4.943330 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1213671550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0815445740 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1351. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1456 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1351. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1294 810. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000632 -0.000003352 -0.000002105 2 9 0.000000390 -0.000003624 -0.000000929 3 9 0.000000212 -0.000000251 -0.000000788 4 8 -0.000000226 0.000001447 0.000000611 5 7 -0.000000517 -0.000001865 0.000002927 6 7 0.000000372 0.000000205 -0.000001372 7 7 -0.000001054 -0.000000223 0.000004042 8 7 -0.000001122 -0.000002278 0.000005069 9 7 -0.000000372 0.000005353 0.000000721 10 6 0.000000035 -0.000000348 -0.000000045 11 6 0.000000521 -0.000000666 -0.000001946 12 6 -0.000000246 -0.000001931 0.000001344 13 6 0.000000105 -0.000000314 -0.000000284 14 6 0.000000738 0.000001024 -0.000003241 15 6 0.000000436 -0.000001099 -0.000001772 16 6 0.000000262 -0.000001945 -0.000000683 17 6 -0.000000090 0.000001338 -0.000000005 18 6 0.000000385 -0.000000569 -0.000001265 19 6 0.000000244 -0.000001978 -0.000000905 20 6 -0.000000001 0.000001391 -0.000000132 21 6 -0.000000836 -0.000003122 0.000003703 22 6 0.000000523 -0.000002517 -0.000001709 23 6 0.000000170 -0.000000257 -0.000000662 24 6 0.000000161 0.000000646 -0.000000874 25 6 -0.000001255 -0.000000724 0.000005356 26 6 0.000000216 -0.000000013 -0.000000951 27 6 0.000000007 0.000002566 -0.000000388 28 6 0.000000056 0.000001169 -0.000000481 29 6 -0.000000164 0.000003779 -0.000000016 30 6 -0.000000103 0.000003085 -0.000000027 31 6 -0.000000303 0.000004312 0.000000404 32 1 0.000000691 -0.000001940 -0.000002532 33 1 -0.000000341 -0.000001693 0.000001695 34 1 -0.000000062 -0.000003354 0.000000798 35 1 0.000000570 0.000002297 -0.000002712 36 1 0.000000757 0.000001334 -0.000003389 37 1 0.000001095 0.000000743 -0.000004628 38 1 -0.000000523 0.000001453 0.000001939 39 1 -0.000000201 0.000002615 0.000000387 40 1 0.000000435 -0.000003268 -0.000001236 41 1 -0.000000118 0.000002690 0.000000070 42 1 -0.000000594 -0.000004517 0.000003154 43 1 0.000000532 -0.000003446 -0.000001656 44 1 -0.000001560 0.000000345 0.000006383 45 1 0.000000369 -0.000001483 -0.000001263 46 1 -0.000000028 0.000003083 -0.000000414 47 1 0.000000092 0.000000653 -0.000000531 48 1 -0.000000290 0.000005251 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006383 RMS 0.000001917 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 0.000000018 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= -8.19D-12 DEPred=-3.86D-11 R= 2.12D-01 Trust test= 2.12D-01 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.22911870D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13306 0.00000 0.00000 -0.00000 -0.00000 3.13306 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.905565D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573183 2.602395 2 9 0 -3.555965 -0.942246 1.735050 3 9 0 -6.925344 -0.954853 -1.503793 4 8 0 -0.782271 0.312664 -1.216043 5 7 0 -2.180266 1.986195 0.808026 6 7 0 1.562381 -1.045280 0.237847 7 7 0 -1.971428 2.726860 -0.301256 8 7 0 -3.793153 3.458441 0.801911 9 7 0 8.655562 0.780451 -1.744292 10 6 0 -1.502346 -0.185909 -0.116571 11 6 0 -0.864625 -1.548217 0.272395 12 6 0 -1.373791 0.812791 1.053165 13 6 0 -2.968284 -0.396088 -0.486350 14 6 0 -0.773475 -2.475667 -0.936029 15 6 0 0.490708 -1.367174 0.889015 16 6 0 -3.929218 -0.766690 0.446886 17 6 0 -3.407850 -0.222492 -1.795840 18 6 0 2.654872 -0.936550 1.066535 19 6 0 -5.260995 -0.960848 0.140634 20 6 0 -4.735428 -0.407306 -2.156518 21 6 0 -3.275396 2.425754 1.441452 22 6 0 2.395060 -1.185990 2.386779 23 6 0 -5.638980 -0.773568 -1.176838 24 6 0 3.951073 -0.572954 0.484817 25 6 0 -2.963662 3.596881 -0.256599 26 6 0 5.120257 -0.544725 1.252202 27 6 0 4.025824 -0.245046 -0.872678 28 6 0 6.330431 -0.196300 0.684966 29 6 0 5.231489 0.104079 -1.451110 30 6 0 6.392589 0.130829 -0.673643 31 6 0 7.641054 0.489413 -1.264454 32 1 0 -1.520561 -1.988216 1.024427 33 1 0 -0.330041 1.111104 1.134360 34 1 0 -1.696945 0.379143 1.994455 35 1 0 -0.096418 -2.052528 -1.673584 36 1 0 -1.753607 -2.609455 -1.390725 37 1 0 -0.395713 -3.450321 -0.632495 38 1 0 -1.018347 1.250843 -1.305936 39 1 0 -2.679193 0.058477 -2.541335 40 1 0 -5.972368 -1.243626 0.900856 41 1 0 -5.069650 -0.271769 -3.174078 42 1 0 -3.644149 1.973926 2.347042 43 1 0 3.069484 -1.163983 3.225229 44 1 0 -3.084402 4.355381 -1.011603 45 1 0 5.089838 -0.802593 2.301298 46 1 0 3.122161 -0.267549 -1.463109 47 1 0 7.229058 -0.178261 1.284218 48 1 0 5.281121 0.356970 -2.500300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430260 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523474 4.239944 6.279072 0.000000 5 N 4.942825 3.365663 6.042353 2.975224 0.000000 6 N 2.557727 5.333826 8.665043 3.074930 4.849985 7 N 5.855509 4.485492 6.288274 2.842407 1.350076 8 N 7.009362 4.504781 5.882521 4.799319 2.183792 9 N 9.330046 12.813856 15.679087 9.464172 11.197470 10 C 3.789018 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122479 6.343441 2.384346 3.809184 12 C 3.545658 2.882187 6.362573 2.397776 1.444774 13 C 4.969491 2.361838 4.123801 2.411107 2.823412 14 C 3.953873 4.150698 6.362446 2.802369 4.992895 15 C 1.743993 4.155948 7.803420 2.978858 4.287861 16 C 5.207843 1.352592 3.580129 3.719357 3.281407 17 C 6.196311 3.606545 3.604776 2.741573 3.628413 18 C 2.534032 6.246715 9.919046 4.310991 5.655779 19 C 6.517455 2.334446 2.339707 4.849885 4.315249 20 C 7.349439 4.101414 2.349807 4.126779 4.587616 21 C 5.786433 3.392394 5.781443 4.212256 1.339309 22 C 1.710950 5.991566 10.102470 5.032069 5.786954 23 C 7.459579 3.584201 1.339588 4.976853 4.849606 24 C 3.972343 7.619389 11.063312 5.107033 6.651844 25 C 6.974171 4.992110 6.161874 4.057719 2.083613 26 C 4.695260 8.698735 12.363665 6.455012 7.739541 27 C 4.961882 8.047972 10.992280 4.852495 6.805789 28 C 6.066075 9.969952 13.456658 7.379932 8.786945 29 C 6.276551 9.405624 12.202979 6.021965 7.973718 30 C 6.749781 10.292085 13.387875 7.197629 8.895593 31 C 8.172932 11.679893 14.639779 8.425318 10.148589 32 H 2.789928 2.396228 6.055693 3.295273 4.034598 33 H 3.242048 3.870873 7.397706 2.523175 2.072586 34 H 3.183092 2.295499 6.430664 3.338914 2.055196 35 H 4.383783 4.981966 6.918667 2.504770 5.178041 36 H 4.821767 3.974739 5.431147 3.084281 5.112392 37 H 3.909437 4.677917 7.044332 3.827533 5.900461 38 H 5.133300 4.527333 6.308475 0.971594 2.521832 39 H 6.389701 4.478577 4.486996 2.327944 3.896569 40 H 6.934937 2.574047 2.602669 5.817251 4.982008 41 H 8.297135 5.180765 2.588447 4.749430 5.413326 42 H 5.647115 2.981001 5.845761 4.862686 2.124070 43 H 2.443400 6.794584 11.059113 6.061468 6.582277 44 H 7.928055 5.985927 6.572189 4.656734 3.121146 45 H 4.425356 8.665451 12.604225 6.935210 7.928531 46 H 4.888330 7.435106 10.071068 3.955032 6.192992 47 H 6.764524 10.821444 14.447256 8.406765 9.666800 48 H 7.096620 9.885355 12.317130 6.198064 8.322962 6 7 8 9 10 6 N 0.000000 7 N 5.196872 0.000000 8 N 7.020215 2.251859 0.000000 9 N 7.587845 10.899715 12.985580 0.000000 10 C 3.202606 2.956074 4.401442 10.332784 0.000000 11 C 2.478809 4.453131 5.824370 10.006182 1.553662 12 C 3.569073 2.419770 3.593870 10.412240 1.543442 13 C 4.633879 3.283411 4.146977 11.750764 1.526396 14 C 2.979969 5.376274 6.881317 10.008114 2.538849 15 C 1.294650 4.923411 6.453341 8.843723 2.525640 16 C 5.502633 4.074010 4.242204 12.867463 2.558222 17 C 5.432868 3.604964 4.521729 12.105142 2.540123 18 C 1.375530 6.057564 7.807881 6.845226 4.386989 19 C 6.824591 4.961423 4.703399 14.151171 3.846314 20 C 6.767746 4.572165 4.958244 13.449881 3.829258 21 C 6.074606 2.197277 1.320427 12.458080 3.520217 22 C 2.308910 6.449973 7.897881 7.754129 4.738850 23 C 7.344029 5.144957 5.023189 14.389959 4.310597 24 C 2.447435 6.825152 8.736460 5.378926 5.500114 25 C 6.502246 1.320401 1.351911 12.047899 4.057653 26 C 3.733357 7.962945 9.781461 4.820109 6.772087 27 C 2.818189 6.717572 8.812290 4.821393 5.579952 28 C 4.863639 8.856543 10.763724 3.501652 7.873688 29 C 4.199518 7.751333 9.887973 3.502529 6.870926 30 C 5.054202 8.765548 10.816635 2.586377 7.920900 31 C 6.446895 9.916337 11.992751 1.159385 9.239884 32 H 3.318489 4.918603 5.905951 10.903431 2.133194 33 H 3.005827 2.714003 4.196862 9.441242 2.149738 34 H 3.967097 3.295058 3.911308 11.014249 2.193988 35 H 2.723918 5.314274 7.082705 9.199344 2.808058 36 H 4.011816 5.450748 6.766591 10.952958 2.749577 37 H 3.221156 6.383586 7.831418 10.052915 3.485283 38 H 3.783597 2.023950 4.125052 9.695254 1.926941 39 H 5.189709 3.555159 4.896729 11.385657 2.706321 40 H 7.566463 5.763450 5.183455 15.002334 4.704787 41 H 7.498225 5.181107 5.599321 13.839541 4.699082 42 H 6.377481 3.221550 2.147887 13.017154 3.914281 43 H 3.348119 7.279118 8.621778 7.725362 5.746816 44 H 7.233316 2.096517 2.143750 12.294052 4.891554 45 H 4.093859 8.312148 9.965545 5.620251 7.048637 46 H 2.435370 6.021714 8.175260 5.638785 4.817250 47 H 5.827336 9.777648 11.616685 3.482228 8.843059 48 H 4.826259 7.940506 10.142296 3.483926 7.210569 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889888 3.056803 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167485 3.064725 1.389845 3.846006 4.482389 17 C 3.535977 3.650484 1.392163 3.571554 4.870061 18 C 3.659461 4.392096 5.858621 4.258252 2.213720 19 C 4.437391 4.369081 2.443070 4.857130 5.814402 20 C 4.710033 4.805341 2.431540 4.633010 6.124469 21 C 4.792802 2.523592 3.431258 5.994660 5.373549 22 C 3.902227 4.469664 6.135493 4.769060 2.429543 23 C 5.049240 5.067670 2.784220 5.160258 6.495629 24 C 4.918049 5.531500 6.989417 5.287767 3.573274 25 C 5.581919 3.463282 3.999576 6.491100 6.155237 26 C 6.147018 6.637404 8.274609 6.576699 4.716042 27 C 5.189020 5.829557 7.006398 5.292727 4.106066 28 C 7.332579 7.778745 9.374326 7.634699 5.959442 29 C 6.546996 7.099535 8.271469 6.555913 5.487784 30 C 7.508750 7.985211 9.377562 7.629885 6.286343 31 C 8.880338 9.313612 10.674624 8.927702 7.694920 32 H 1.090598 2.804997 2.629300 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165102 2.622153 34 H 2.715320 1.085590 2.893386 4.194099 3.009559 35 H 2.152047 4.156549 3.521496 1.086941 2.716863 36 H 2.163905 4.222396 2.681852 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217063 2.425611 2.680738 3.752822 3.734846 39 H 3.713651 3.897884 2.124422 3.553963 4.883447 40 H 5.155267 5.039738 3.415726 5.649828 6.464268 41 H 5.584777 5.718848 3.413953 5.321949 6.973250 42 H 4.943218 2.859524 3.755246 6.230425 5.512335 43 H 4.933971 5.326180 7.128824 5.814199 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010092 45 H 6.334668 6.778333 8.536366 6.903470 4.844098 46 H 4.532830 5.264253 6.169611 4.508834 3.696783 47 H 8.270929 8.662828 10.352205 8.616735 6.853835 48 H 7.006266 7.557959 8.525008 6.865050 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615366 6.742378 0.000000 19 C 1.380260 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407102 4.184592 6.827425 4.135675 4.806590 22 C 6.628385 7.217783 1.368491 7.981920 8.490686 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882764 7.712196 1.466539 9.226654 9.080715 25 C 4.524151 4.141760 7.339660 5.119417 4.773087 26 C 9.087948 9.062174 2.503222 10.448883 10.429419 27 C 8.080597 7.490810 2.473506 9.369322 8.856303 28 C 10.278250 10.049338 3.768726 11.629359 11.426801 29 C 9.395700 8.652379 3.749719 10.665831 10.004926 30 C 10.421172 9.870803 4.258878 11.732896 11.239273 31 C 11.763404 11.084559 5.685850 13.059112 12.440948 32 H 2.761758 3.825381 4.306044 3.978369 4.790935 33 H 4.117379 4.453926 3.620386 5.440109 5.704637 34 H 2.948042 4.201844 4.640086 4.234937 5.203985 35 H 4.565099 3.785440 4.040205 5.581757 4.945745 36 H 3.392031 2.932273 5.317089 4.167102 3.785123 37 H 4.566464 4.565657 4.302536 5.519618 5.515045 38 H 3.951708 2.849639 4.889361 4.998421 4.158080 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634294 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347064 4.695057 7.056078 4.011899 5.209914 43 H 7.540482 8.249448 2.209884 8.885544 9.510647 44 H 5.392265 4.655810 8.078519 5.858968 5.169130 45 H 9.207795 9.451653 2.733430 10.575125 10.796491 46 H 7.322511 6.538638 2.658010 8.563292 7.889363 47 H 11.205111 11.073957 4.641720 12.566689 12.451508 48 H 9.735444 8.736719 4.614400 10.947484 10.051545 21 22 23 24 25 21 C 0.000000 22 C 6.789140 0.000000 23 C 4.762103 8.798594 0.000000 24 C 7.882212 2.532677 9.735012 0.000000 25 C 2.086167 7.653705 5.206245 8.108685 0.000000 26 C 8.907668 3.020792 11.032397 1.398810 9.207558 27 C 8.111485 3.764150 9.684022 1.398536 7.999554 28 C 9.985958 4.400318 12.127091 2.417286 10.082406 29 C 9.280312 4.943581 10.909289 2.417777 8.988160 30 C 10.159244 5.203886 12.076000 2.792550 9.986334 31 C 11.412284 6.607490 13.340243 4.219541 11.096491 32 H 4.768279 4.222755 4.825174 5.677405 5.909050 33 H 3.240019 3.777747 6.089208 4.646063 3.879408 34 H 2.643093 4.398643 5.188977 5.923310 4.126215 35 H 6.313823 4.841993 5.709859 4.819753 6.491899 36 H 5.974144 5.788543 4.302598 6.341008 6.424101 37 H 6.864553 4.693786 5.912120 5.331246 7.509908 38 H 3.744707 5.587992 5.046301 5.588217 3.223236 39 H 4.671408 7.182134 3.363702 7.315513 4.221522 40 H 4.585875 8.498538 2.156133 9.954777 5.815713 41 H 5.639069 9.353119 2.136565 9.739182 5.283306 42 H 1.077135 6.816062 4.893445 8.224468 3.142609 43 H 7.505037 1.076257 9.765652 2.938771 8.437286 44 H 3.126886 8.501782 5.732302 8.719270 1.077002 45 H 9.007702 2.723256 11.278555 2.156182 9.526650 46 H 7.524566 4.024158 8.780410 2.138874 7.309359 47 H 10.823548 5.059515 13.114785 3.397059 10.978040 48 H 9.645271 5.881633 11.057950 3.397750 9.138252 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799707 6.115557 8.060042 7.489737 8.366106 33 H 5.697492 4.984065 6.802437 6.215253 7.030190 34 H 6.919444 6.431185 8.153812 7.742788 8.521793 35 H 6.168257 4.571796 7.093147 5.752134 6.919114 36 H 7.648411 6.265830 8.688124 7.493897 8.624609 37 H 6.513102 5.466394 7.587185 6.705915 7.675114 38 H 6.888440 5.279115 7.749997 6.355832 7.521716 39 H 8.694032 6.916198 9.573257 7.985584 9.262329 40 H 11.120173 10.203256 12.349185 11.527119 12.540348 41 H 11.113085 9.382153 12.035770 10.450997 11.738704 42 H 9.184611 8.609234 10.342370 9.833577 10.642258 43 H 2.912385 4.307188 4.245365 5.305694 5.284010 44 H 9.821012 8.469861 10.594113 9.349908 10.381446 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387870 47 H 2.140646 3.862302 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347405 3.321928 0.000000 34 H 9.890949 2.564459 1.773120 0.000000 35 H 8.154589 3.051489 4.236473 4.682865 0.000000 36 H 9.893361 2.504638 4.716477 4.516013 1.771004 37 H 8.972764 2.479602 4.892105 4.822745 1.768409 38 H 8.692913 4.021730 2.539358 3.480365 3.449258 39 H 10.407864 4.271538 4.487458 4.651993 3.446747 40 H 13.893065 4.515337 6.118426 4.701977 6.465977 41 H 12.875871 5.759311 6.552776 6.205849 5.491413 42 H 11.941628 4.685883 3.632956 2.541506 6.705533 43 H 6.617418 5.156685 4.593966 5.158962 5.900069 44 H 11.403730 6.843408 4.766235 5.174156 7.101237 45 H 4.570839 6.836188 5.865072 6.895728 6.652764 46 H 4.586158 5.541065 4.534890 5.966300 3.686421 47 H 2.666694 8.938639 7.669740 8.971548 8.119364 48 H 2.667234 8.011646 6.727898 8.300404 5.950384 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930611 4.789796 0.000000 39 H 3.049340 4.601045 2.388798 0.000000 40 H 4.991470 6.190295 5.969475 4.938538 0.000000 41 H 4.431846 6.197461 4.713953 2.494737 4.285381 42 H 6.209061 6.989452 4.556527 5.338195 4.226666 43 H 6.830712 5.667183 6.563019 8.233769 9.336174 44 H 7.100964 8.264488 3.740771 4.579046 6.583823 45 H 7.983015 6.760833 7.385030 9.195128 11.159218 46 H 5.409518 4.816160 4.412939 5.909702 9.447302 47 H 9.682681 8.515709 8.761903 10.623763 13.249892 48 H 7.714806 7.085944 6.473702 7.966014 11.864686 41 42 43 44 45 41 H 0.000000 42 H 6.128456 0.000000 43 H 10.391953 7.462611 0.000000 44 H 5.479783 4.155135 9.288942 0.000000 45 H 11.553212 9.164806 2.250795 10.217544 0.000000 46 H 8.368584 8.082352 4.773560 7.752210 4.281213 47 H 13.082178 11.134996 4.694808 11.497485 2.449593 48 H 10.391715 10.284537 6.323473 9.390713 4.943330 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897521 0.0621768 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1215389616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0817163828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1456 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2572. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 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 0.000000652 -0.000003382 -0.000002060 2 9 0.000000395 -0.000003608 -0.000001011 3 9 0.000000177 -0.000000254 -0.000000810 4 8 -0.000000202 0.000001384 0.000000616 5 7 -0.000000842 -0.000001830 0.000003178 6 7 0.000000266 0.000000161 -0.000001409 7 7 -0.000000850 -0.000000245 0.000004010 8 7 -0.000001171 -0.000002560 0.000005229 9 7 -0.000000406 0.000005317 0.000000736 10 6 -0.000000003 -0.000000383 -0.000000024 11 6 0.000000498 -0.000000677 -0.000001970 12 6 -0.000000250 -0.000001973 0.000001318 13 6 0.000000050 -0.000000352 -0.000000186 14 6 0.000000751 0.000001061 -0.000003246 15 6 0.000000538 -0.000001033 -0.000001823 16 6 0.000000264 -0.000001938 -0.000000738 17 6 -0.000000025 0.000001346 0.000000059 18 6 0.000000309 -0.000000594 -0.000001367 19 6 0.000000313 -0.000001973 -0.000000915 20 6 -0.000000042 0.000001401 -0.000000181 21 6 -0.000000723 -0.000003066 0.000003655 22 6 0.000000460 -0.000002505 -0.000001567 23 6 0.000000180 -0.000000287 -0.000000521 24 6 0.000000186 0.000000664 -0.000000913 25 6 -0.000001293 -0.000000569 0.000005289 26 6 0.000000261 -0.000000001 -0.000000877 27 6 0.000000011 0.000002565 -0.000000457 28 6 0.000000104 0.000001227 -0.000000616 29 6 -0.000000039 0.000003770 0.000000043 30 6 -0.000000099 0.000003086 -0.000000066 31 6 -0.000000367 0.000004322 0.000000438 32 1 0.000000697 -0.000001933 -0.000002538 33 1 -0.000000336 -0.000001689 0.000001693 34 1 -0.000000044 -0.000003320 0.000000751 35 1 0.000000554 0.000002280 -0.000002692 36 1 0.000000764 0.000001334 -0.000003386 37 1 0.000001095 0.000000740 -0.000004628 38 1 -0.000000518 0.000001498 0.000001927 39 1 -0.000000190 0.000002627 0.000000357 40 1 0.000000450 -0.000003267 -0.000001261 41 1 -0.000000127 0.000002699 0.000000035 42 1 -0.000000531 -0.000004450 0.000003015 43 1 0.000000551 -0.000003445 -0.000001629 44 1 -0.000001560 0.000000377 0.000006342 45 1 0.000000357 -0.000001476 -0.000001242 46 1 -0.000000043 0.000003065 -0.000000405 47 1 0.000000083 0.000000658 -0.000000511 48 1 -0.000000305 0.000005226 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006342 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000032 Search for a local minimum. Step number 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 Trust test= 0.00D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.67508780D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 -0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 -0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 -0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 -0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 -0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A58 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A59 2.25091 0.00000 0.00000 0.00000 0.00000 2.25091 A60 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A61 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A62 2.13212 -0.00000 0.00000 0.00000 0.00000 2.13212 A63 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 -0.00000 0.00000 0.00000 0.00000 2.08334 A65 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A66 2.00433 -0.00000 0.00000 0.00000 0.00000 2.00433 A67 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A68 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A70 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10843 -0.00000 0.00000 0.00000 0.00000 2.10843 A73 2.07280 -0.00000 0.00000 0.00000 0.00000 2.07280 A74 2.10196 0.00000 0.00000 -0.00000 -0.00000 2.10196 A75 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10048 A77 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 -0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 -0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D5 -2.88293 0.00000 0.00000 0.00001 0.00001 -2.88293 D6 -0.80604 -0.00000 0.00000 0.00001 0.00001 -0.80604 D7 1.31713 0.00000 0.00000 0.00001 0.00001 1.31714 D8 3.02620 -0.00000 0.00000 -0.00000 -0.00000 3.02620 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01322 -0.00000 0.00000 -0.00001 -0.00001 -1.01322 D11 1.06159 -0.00000 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0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.380598D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573162 2.602394 2 9 0 -3.555966 -0.942268 1.735043 3 9 0 -6.925339 -0.954858 -1.503807 4 8 0 -0.782270 0.312681 -1.216032 5 7 0 -2.180280 1.986194 0.808044 6 7 0 1.562385 -1.045278 0.237843 7 7 0 -1.971435 2.726871 -0.301230 8 7 0 -3.793178 3.458427 0.801924 9 7 0 8.655576 0.780410 -1.744303 10 6 0 -1.502348 -0.185902 -0.116566 11 6 0 -0.864622 -1.548209 0.272393 12 6 0 -1.373801 0.812791 1.053177 13 6 0 -2.968283 -0.396084 -0.486351 14 6 0 -0.773471 -2.475653 -0.936036 15 6 0 0.490711 -1.367165 0.889012 16 6 0 -3.929217 -0.766701 0.446880 17 6 0 -3.407848 -0.222476 -1.795839 18 6 0 2.654875 -0.936541 1.066532 19 6 0 -5.260993 -0.960863 0.140623 20 6 0 -4.735424 -0.407292 -2.156522 21 6 0 -3.275420 2.425739 1.441462 22 6 0 2.395061 -1.185971 2.386778 23 6 0 -5.638976 -0.773570 -1.176847 24 6 0 3.951078 -0.572953 0.484812 25 6 0 -2.963677 3.596883 -0.256575 26 6 0 5.120255 -0.544687 1.252207 27 6 0 4.025838 -0.245092 -0.872693 28 6 0 6.330431 -0.196272 0.684969 29 6 0 5.231506 0.104022 -1.451126 30 6 0 6.392598 0.130809 -0.673650 31 6 0 7.641066 0.489382 -1.264463 32 1 0 -1.520556 -1.988214 1.024423 33 1 0 -0.330053 1.111108 1.134378 34 1 0 -1.696956 0.379136 1.994463 35 1 0 -0.096416 -2.052508 -1.673591 36 1 0 -1.753603 -2.609443 -1.390731 37 1 0 -0.395703 -3.450307 -0.632508 38 1 0 -1.018346 1.250861 -1.305918 39 1 0 -2.679191 0.058505 -2.541331 40 1 0 -5.972366 -1.243653 0.900840 41 1 0 -5.069645 -0.271746 -3.174081 42 1 0 -3.644177 1.973901 2.347045 43 1 0 3.069484 -1.163961 3.225228 44 1 0 -3.084415 4.355389 -1.011574 45 1 0 5.089828 -0.802516 2.301313 46 1 0 3.122181 -0.267623 -1.463131 47 1 0 7.229053 -0.178204 1.284229 48 1 0 5.281144 0.356876 -2.500325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720035 4.673648 0.000000 4 O 4.523463 4.239944 6.279073 0.000000 5 N 4.942811 3.365669 6.042353 2.975224 0.000000 6 N 2.557727 5.333829 8.665043 3.074933 4.849999 7 N 5.855492 4.485501 6.288281 2.842410 1.350076 8 N 7.009350 4.504786 5.882509 4.799316 2.183792 9 N 9.330047 12.813868 15.679091 9.464184 11.197507 10 C 3.789010 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122474 6.343441 2.384345 3.809185 12 C 3.545645 2.882190 6.362572 2.397776 1.444774 13 C 4.969487 2.361838 4.123801 2.411107 2.823412 14 C 3.953879 4.150688 6.362442 2.802370 4.992896 15 C 1.743993 4.155947 7.803421 2.978855 4.287863 16 C 5.207841 1.352592 3.580129 3.719357 3.281411 17 C 6.196308 3.606545 3.604776 2.741573 3.628409 18 C 2.534032 6.246718 9.919046 4.310989 5.655787 19 C 6.517454 2.334446 2.339708 4.849885 4.315251 20 C 7.349438 4.101414 2.349807 4.126779 4.587612 21 C 5.786422 3.392398 5.781432 4.212254 1.339309 22 C 1.710950 5.991566 10.102471 5.032060 5.786949 23 C 7.459578 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619395 11.063313 5.107035 6.651862 25 C 6.974156 4.992118 6.161875 4.057718 2.083613 26 C 4.695260 8.698736 12.363664 6.455005 7.739538 27 C 4.961883 8.047987 10.992286 4.852515 6.805836 28 C 6.066075 9.969955 13.456657 7.379930 8.786951 29 C 6.276552 9.405639 12.202986 6.021986 7.973768 30 C 6.749781 10.292095 13.387878 7.197638 8.895623 31 C 8.172932 11.679905 14.639783 8.425328 10.148623 32 H 2.789929 2.396221 6.055695 3.295273 4.034598 33 H 3.242030 3.870874 7.397705 2.523175 2.072585 34 H 3.183082 2.295501 6.430663 3.338914 2.055196 35 H 4.383789 4.981957 6.918659 2.504770 5.178041 36 H 4.821772 3.974726 5.431141 3.084285 5.112391 37 H 3.909448 4.677908 7.044329 3.827534 5.900462 38 H 5.133284 4.527336 6.308480 0.971594 2.521832 39 H 6.389698 4.478577 4.486996 2.327945 3.896563 40 H 6.934936 2.574047 2.602669 5.817251 4.982012 41 H 8.297134 5.180765 2.588447 4.749431 5.413321 42 H 5.647108 2.981001 5.845742 4.862682 2.124070 43 H 2.443400 6.794585 11.059113 6.061458 6.582270 44 H 7.928039 5.985937 6.572192 4.656733 3.121146 45 H 4.425356 8.665446 12.604221 6.935195 7.928507 46 H 4.888332 7.435126 10.071077 3.955066 6.193061 47 H 6.764523 10.821444 14.447254 8.406758 9.666794 48 H 7.096622 9.885375 12.317140 6.198093 8.323030 6 7 8 9 10 6 N 0.000000 7 N 5.196883 0.000000 8 N 7.020228 2.251859 0.000000 9 N 7.587845 10.899750 12.985628 0.000000 10 C 3.202611 2.956077 4.401438 10.332797 0.000000 11 C 2.478809 4.453133 5.824367 10.006183 1.553662 12 C 3.569086 2.419770 3.593870 10.412269 1.543442 13 C 4.633882 3.283417 4.146970 11.750774 1.526396 14 C 2.979964 5.376277 6.881311 10.008105 2.538848 15 C 1.294650 4.923411 6.453342 8.843724 2.525640 16 C 5.502635 4.074019 4.242201 12.867473 2.558221 17 C 5.432870 3.604967 4.521714 12.105149 2.540123 18 C 1.375531 6.057567 7.807891 6.845226 4.386991 19 C 6.824593 4.961432 4.703395 14.151179 3.846313 20 C 6.767748 4.572168 4.958227 13.449887 3.829258 21 C 6.074620 2.197278 1.320427 12.458124 3.520213 22 C 2.308910 6.449962 7.897879 7.754130 4.738846 23 C 7.344030 5.144964 5.023177 14.389965 4.310597 24 C 2.447435 6.825164 8.736480 5.378926 5.500120 25 C 6.502257 1.320401 1.351911 12.047941 4.057653 26 C 3.733359 7.962935 9.781460 4.820109 6.772085 27 C 2.818189 6.717620 8.812344 4.821393 5.579970 28 C 4.863640 8.856542 10.763734 3.501652 7.873690 29 C 4.199518 7.751384 9.888032 3.502529 6.870945 30 C 5.054203 8.765574 10.816672 2.586377 7.920911 31 C 6.446896 9.916368 11.992794 1.159385 9.239896 32 H 3.318488 4.918605 5.905947 10.903430 2.133194 33 H 3.005843 2.714000 4.196864 9.441275 2.149738 34 H 3.967111 3.295058 3.911308 11.014277 2.193989 35 H 2.723915 5.314276 7.082699 9.199337 2.808057 36 H 4.011813 5.450753 6.766583 10.952951 2.749577 37 H 3.221147 6.383589 7.831413 10.052896 3.485283 38 H 3.783600 2.023952 4.125050 9.695271 1.926942 39 H 5.189712 3.555158 4.896712 11.385664 2.706321 40 H 7.566464 5.763461 5.183454 15.002343 4.704786 41 H 7.498227 5.181108 5.599301 13.839545 4.699082 42 H 6.377496 3.221550 2.147886 13.017199 3.914276 43 H 3.348119 7.279103 8.621774 7.725363 5.746811 44 H 7.233326 2.096517 2.143750 12.294095 4.891554 45 H 4.093861 8.312114 9.965521 5.620250 7.048627 46 H 2.435369 6.021788 8.175335 5.638785 4.817279 47 H 5.827338 9.777634 11.616681 3.482228 8.843056 48 H 4.826259 7.940580 10.142376 3.483926 7.210595 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524658 0.000000 14 C 1.526027 3.889888 3.056800 0.000000 15 C 1.499975 2.873250 3.846981 2.481472 0.000000 16 C 3.167483 3.064726 1.389845 3.845999 4.482388 17 C 3.535979 3.650482 1.392163 3.571556 4.870062 18 C 3.659461 4.392104 5.858622 4.258251 2.213720 19 C 4.437389 4.369081 2.443070 4.857123 5.814402 20 C 4.710035 4.805339 2.431539 4.633010 6.124469 21 C 4.792800 2.523592 3.431250 5.994655 5.373552 22 C 3.902226 4.469660 6.135491 4.769063 2.429543 23 C 5.049240 5.067669 2.784220 5.160254 6.495629 24 C 4.918049 5.531516 6.989421 5.287763 3.573274 25 C 5.581919 3.463282 3.999576 6.491099 6.155237 26 C 6.147019 6.637404 8.274607 6.576704 4.716043 27 C 5.189020 5.829596 7.006411 5.292710 4.106066 28 C 7.332581 7.778752 9.374327 7.634701 5.959442 29 C 6.546996 7.099575 8.271483 6.555897 5.487784 30 C 7.508751 7.985236 9.377569 7.629878 6.286344 31 C 8.880339 9.313639 10.674633 8.927694 7.694920 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846182 1.088576 3.443639 4.165104 2.622155 34 H 2.715321 1.085590 2.893385 4.194100 3.009564 35 H 2.152047 4.156550 3.521491 1.086941 2.716864 36 H 2.163905 4.222396 2.681848 1.088718 3.431826 37 H 2.157940 4.687453 3.995974 1.088480 2.727680 38 H 3.217063 2.425610 2.680741 3.752824 3.734841 39 H 3.713655 3.897881 2.124422 3.553969 4.883448 40 H 5.155264 5.039739 3.415726 5.649818 6.464268 41 H 5.584780 5.718846 3.413953 5.321952 6.973251 42 H 4.943214 2.859524 3.755235 6.230417 5.512339 43 H 4.933971 5.326175 7.128821 5.814203 3.485580 44 H 6.436500 4.442904 4.781825 7.211748 7.010092 45 H 6.334671 6.778316 8.536359 6.903484 4.844100 46 H 4.532829 5.264309 6.169632 4.508806 3.696783 47 H 8.270931 8.662826 10.352202 8.616741 6.853836 48 H 7.006265 7.558011 8.525028 6.865026 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742379 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407098 4.184578 6.827437 4.135669 4.806575 22 C 6.628385 7.217780 1.368491 7.981920 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882768 7.712198 1.466539 9.226657 9.080717 25 C 4.524156 4.141754 7.339665 5.119422 4.773081 26 C 9.087948 9.062171 2.503222 10.448882 10.429416 27 C 8.080610 7.490821 2.473507 9.369332 8.856311 28 C 10.278252 10.049337 3.768726 11.629361 11.426800 29 C 9.395713 8.652390 3.749720 10.665842 10.004935 30 C 10.421180 9.870809 4.258879 11.732902 11.239277 31 C 11.763413 11.084565 5.685850 13.059120 12.440952 32 H 2.761757 3.825386 4.306044 3.978369 4.790939 33 H 4.117379 4.453924 3.620396 5.440110 5.704635 34 H 2.948042 4.201843 4.640097 4.234936 5.203983 35 H 4.565091 3.785438 4.040205 5.581748 4.945741 36 H 3.392021 2.932277 5.317088 4.167091 3.785124 37 H 4.566458 4.565660 4.302533 5.519612 5.515046 38 H 3.951712 2.849642 4.889357 4.998426 4.158084 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634296 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347054 4.695041 7.056093 4.011886 5.209895 43 H 7.540481 8.249444 2.209884 8.885544 9.510645 44 H 5.392271 4.655806 8.078522 5.858975 5.169127 45 H 9.207790 9.451645 2.733431 10.575120 10.796485 46 H 7.322529 6.538655 2.658011 8.563307 7.889376 47 H 11.205109 11.073953 4.641720 12.566688 12.451504 48 H 9.735461 8.736735 4.614400 10.947498 10.051557 21 22 23 24 25 21 C 0.000000 22 C 6.789140 0.000000 23 C 4.762092 8.798593 0.000000 24 C 7.882233 2.532677 9.735014 0.000000 25 C 2.086167 7.653697 5.206245 8.108700 0.000000 26 C 8.907671 3.020791 11.032395 1.398810 9.207550 27 C 8.111536 3.764152 9.684030 1.398536 7.999605 28 C 9.985969 4.400318 12.127091 2.417286 10.082409 29 C 9.280367 4.943583 10.909297 2.417778 8.988217 30 C 10.159280 5.203887 12.076005 2.792551 9.986366 31 C 11.412325 6.607491 13.340249 4.219542 11.096529 32 H 4.768275 4.222755 4.825177 5.677405 5.909050 33 H 3.240022 3.777740 6.089207 4.646082 3.879407 34 H 2.643093 4.398644 5.188976 5.923327 4.126216 35 H 6.313818 4.841997 5.709851 4.819751 6.491897 36 H 5.974136 5.788545 4.302592 6.341005 6.424101 37 H 6.864549 4.693790 5.912118 5.331236 7.509907 38 H 3.744705 5.587979 5.046306 5.588219 3.223236 39 H 4.671394 7.182131 3.363702 7.315514 4.221512 40 H 4.585872 8.498539 2.156134 9.954780 5.815721 41 H 5.639052 9.353117 2.136565 9.739183 5.283298 42 H 1.077135 6.816067 4.893427 8.224493 3.142609 43 H 7.505036 1.076258 9.765651 2.938771 8.437275 44 H 3.126886 8.501772 5.732305 8.719283 1.077002 45 H 9.007683 2.723255 11.278550 2.156183 9.526618 46 H 7.524636 4.024160 8.780422 2.138874 7.309435 47 H 10.823547 5.059514 13.114783 3.397059 10.978028 48 H 9.645344 5.881635 11.057963 3.397750 9.138333 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115555 8.060043 7.489735 8.366106 33 H 5.697490 4.984114 6.802445 6.215302 7.030220 34 H 6.919448 6.431222 8.153822 7.742826 8.521818 35 H 6.168264 4.571780 7.093150 5.752118 6.919109 36 H 7.648416 6.265817 8.688126 7.493883 8.624604 37 H 6.513108 5.466363 7.587185 6.705883 7.675098 38 H 6.888427 5.279144 7.749991 6.355861 7.521727 39 H 8.694028 6.916208 9.573255 7.985595 9.262333 40 H 11.120173 10.203265 12.349187 11.527129 12.540355 41 H 11.113082 9.382159 12.035768 10.451004 11.738707 42 H 9.184619 8.609284 10.342386 9.833631 10.642295 43 H 2.912383 4.307191 4.245364 5.305696 5.284011 44 H 9.821001 8.469912 10.594112 9.349966 10.381477 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347437 3.321926 0.000000 34 H 9.890976 2.564458 1.773120 0.000000 35 H 8.154583 3.051489 4.236477 4.682866 0.000000 36 H 9.893354 2.504637 4.716479 4.516011 1.771004 37 H 8.972746 2.479603 4.892107 4.822745 1.768409 38 H 8.692927 4.021730 2.539355 3.480364 3.449259 39 H 10.407869 4.271544 4.487455 4.651991 3.446748 40 H 13.893073 4.515335 6.118426 4.701977 6.465966 41 H 12.875874 5.759317 6.552773 6.205847 5.491410 42 H 11.941670 4.685878 3.632960 2.541507 6.705526 43 H 6.617419 5.156686 4.593957 5.158961 5.900073 44 H 11.403767 6.843409 4.766233 5.174157 7.101236 45 H 4.570839 6.836191 5.865049 6.895716 6.652779 46 H 4.586158 5.541062 4.534960 5.966350 3.686391 47 H 2.666694 8.938640 7.669736 8.971549 8.119372 48 H 2.667234 8.011643 6.727961 8.300451 5.950360 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930616 4.789797 0.000000 39 H 3.049350 4.601052 2.388799 0.000000 40 H 4.991457 6.190286 5.969480 4.938538 0.000000 41 H 4.431851 6.197466 4.713957 2.494737 4.285381 42 H 6.209048 6.989445 4.556524 5.338179 4.226656 43 H 6.830715 5.667189 6.563003 8.233765 9.336176 44 H 7.100965 8.264488 3.740772 4.579037 6.583833 45 H 7.983028 6.760855 7.385003 9.195119 11.159214 46 H 5.409495 4.816111 4.412989 5.909720 9.447316 47 H 9.682688 8.515718 8.761888 10.623758 13.249891 48 H 7.714786 7.085900 6.473747 7.966031 11.864700 41 42 43 44 45 41 H 0.000000 42 H 6.128435 0.000000 43 H 10.391950 7.462615 0.000000 44 H 5.479777 4.155134 9.288928 0.000000 45 H 11.553206 9.164793 2.250790 10.217508 0.000000 46 H 8.368595 8.082417 4.773564 7.752288 4.281213 47 H 13.082173 11.135002 4.694806 11.497469 2.449593 48 H 10.391726 10.284606 6.323475 9.390797 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897527 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212001986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0813776134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2254. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2893 1144. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000652 -0.000003314 -0.000002118 2 9 0.000000339 -0.000003608 -0.000000890 3 9 0.000000260 -0.000000242 -0.000000755 4 8 -0.000000238 0.000001488 0.000000636 5 7 -0.000000339 -0.000001876 0.000002702 6 7 0.000000425 0.000000262 -0.000001451 7 7 -0.000001221 -0.000000290 0.000004093 8 7 -0.000001132 -0.000002099 0.000005095 9 7 -0.000000295 0.000005397 0.000000695 10 6 0.000000076 -0.000000246 -0.000000045 11 6 0.000000523 -0.000000699 -0.000001950 12 6 -0.000000233 -0.000001822 0.000001434 13 6 0.000000112 -0.000000288 -0.000000348 14 6 0.000000739 0.000000982 -0.000003284 15 6 0.000000357 -0.000001141 -0.000001695 16 6 0.000000213 -0.000001970 -0.000000622 17 6 -0.000000138 0.000001335 -0.000000047 18 6 0.000000381 -0.000000587 -0.000001167 19 6 0.000000289 -0.000001968 -0.000000854 20 6 0.000000032 0.000001378 -0.000000104 21 6 -0.000000877 -0.000003254 0.000003803 22 6 0.000000562 -0.000002537 -0.000001739 23 6 0.000000113 -0.000000244 -0.000000793 24 6 0.000000212 0.000000649 -0.000000806 25 6 -0.000001129 -0.000000800 0.000005261 26 6 0.000000215 -0.000000032 -0.000000922 27 6 0.000000009 0.000002583 -0.000000470 28 6 0.000000034 0.000001153 -0.000000450 29 6 -0.000000172 0.000003795 -0.000000023 30 6 -0.000000002 0.000003142 -0.000000065 31 6 -0.000000506 0.000004212 0.000000472 32 1 0.000000692 -0.000001947 -0.000002528 33 1 -0.000000360 -0.000001686 0.000001732 34 1 -0.000000049 -0.000003392 0.000000753 35 1 0.000000578 0.000002299 -0.000002727 36 1 0.000000787 0.000001343 -0.000003368 37 1 0.000001090 0.000000744 -0.000004625 38 1 -0.000000558 0.000001403 0.000001952 39 1 -0.000000210 0.000002614 0.000000406 40 1 0.000000411 -0.000003270 -0.000001223 41 1 -0.000000116 0.000002685 0.000000070 42 1 -0.000000622 -0.000004562 0.000003186 43 1 0.000000524 -0.000003456 -0.000001695 44 1 -0.000001567 0.000000357 0.000006374 45 1 0.000000372 -0.000001497 -0.000001293 46 1 -0.000000011 0.000003103 -0.000000414 47 1 0.000000088 0.000000632 -0.000000517 48 1 -0.000000312 0.000005271 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000056 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= 5.00D-12 DEPred=-8.38D-12 R=-5.97D-01 Trust test=-5.97D-01 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-4.60409521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53145 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49525 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.113211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573197 2.602394 2 9 0 -3.555964 -0.942231 1.735055 3 9 0 -6.925348 -0.954848 -1.503782 4 8 0 -0.782271 0.312653 -1.216051 5 7 0 -2.180258 1.986195 0.808016 6 7 0 1.562379 -1.045282 0.237848 7 7 0 -1.971425 2.726853 -0.301273 8 7 0 -3.793136 3.458450 0.801905 9 7 0 8.655554 0.780477 -1.744283 10 6 0 -1.502345 -0.185914 -0.116575 11 6 0 -0.864626 -1.548221 0.272395 12 6 0 -1.373785 0.812791 1.053157 13 6 0 -2.968284 -0.396090 -0.486350 14 6 0 -0.773478 -2.475675 -0.936026 15 6 0 0.490707 -1.367180 0.889015 16 6 0 -3.929218 -0.766683 0.446890 17 6 0 -3.407852 -0.222503 -1.795840 18 6 0 2.654871 -0.936556 1.066536 19 6 0 -5.260997 -0.960838 0.140642 20 6 0 -4.735431 -0.407314 -2.156515 21 6 0 -3.275380 2.425763 1.441448 22 6 0 2.395060 -1.186004 2.386779 23 6 0 -5.638983 -0.773566 -1.176831 24 6 0 3.951071 -0.572954 0.484819 25 6 0 -2.963653 3.596879 -0.256612 26 6 0 5.120258 -0.544744 1.252200 27 6 0 4.025816 -0.245021 -0.872670 28 6 0 6.330430 -0.196312 0.684965 29 6 0 5.231480 0.104110 -1.451100 30 6 0 6.392583 0.130842 -0.673637 31 6 0 7.641047 0.489433 -1.264447 32 1 0 -1.520564 -1.988217 1.024428 33 1 0 -0.330033 1.111101 1.134348 34 1 0 -1.696936 0.379147 1.994449 35 1 0 -0.096419 -2.052540 -1.673582 36 1 0 -1.753610 -2.609462 -1.390723 37 1 0 -0.395719 -3.450330 -0.632489 38 1 0 -1.018349 1.250832 -1.305949 39 1 0 -2.679195 0.058459 -2.541339 40 1 0 -5.972370 -1.243608 0.900866 41 1 0 -5.069654 -0.271784 -3.174076 42 1 0 -3.644128 1.973942 2.347043 43 1 0 3.069484 -1.164001 3.225228 44 1 0 -3.084395 4.355375 -1.011620 45 1 0 5.089841 -0.802633 2.301291 46 1 0 3.122151 -0.267510 -1.463097 47 1 0 7.229060 -0.178289 1.284214 48 1 0 5.281109 0.357021 -2.500285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430261 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523482 4.239945 6.279072 0.000000 5 N 4.942833 3.365658 6.042353 2.975224 0.000000 6 N 2.557727 5.333824 8.665043 3.074929 4.849976 7 N 5.855520 4.485484 6.288267 2.842405 1.350076 8 N 7.009369 4.504777 5.882529 4.799322 2.183792 9 N 9.330046 12.813848 15.679085 9.464166 11.197446 10 C 3.789023 2.866688 5.650183 1.405675 2.456113 11 C 2.830615 3.122483 6.343441 2.384346 3.809183 12 C 3.545666 2.882185 6.362574 2.397776 1.444774 13 C 4.969493 2.361838 4.123801 2.411106 2.823412 14 C 3.953869 4.150706 6.362450 2.802368 4.992895 15 C 1.743992 4.155948 7.803420 2.978861 4.287859 16 C 5.207845 1.352592 3.580129 3.719357 3.281404 17 C 6.196312 3.606545 3.604776 2.741572 3.628415 18 C 2.534032 6.246712 9.919045 4.310994 5.655773 19 C 6.517455 2.334446 2.339707 4.849884 4.315246 20 C 7.349439 4.101414 2.349807 4.126778 4.587618 21 C 5.786438 3.392391 5.781451 4.212259 1.339309 22 C 1.710950 5.991565 10.102470 5.032076 5.786957 23 C 7.459579 3.584201 1.339588 4.976852 4.849606 24 C 3.972343 7.619385 11.063312 5.107033 6.651833 25 C 6.974181 4.992103 6.161873 4.057720 2.083613 26 C 4.695260 8.698733 12.363666 6.455016 7.739540 27 C 4.961881 8.047964 10.992277 4.852486 6.805761 28 C 6.066075 9.969948 13.456658 7.379934 8.786938 29 C 6.276550 9.405615 12.202977 6.021955 7.973688 30 C 6.749780 10.292079 13.387874 7.197625 8.895574 31 C 8.172931 11.679886 14.639778 8.425312 10.148567 32 H 2.789927 2.396233 6.055691 3.295273 4.034598 33 H 3.242060 3.870872 7.397706 2.523175 2.072586 34 H 3.183097 2.295497 6.430665 3.338914 2.055196 35 H 4.383780 4.981972 6.918673 2.504769 5.178040 36 H 4.821764 3.974749 5.431151 3.084277 5.112392 37 H 3.909430 4.677925 7.044334 3.827533 5.900461 38 H 5.133311 4.527330 6.308471 0.971594 2.521832 39 H 6.389703 4.478577 4.486996 2.327944 3.896573 40 H 6.934936 2.574047 2.602669 5.817251 4.982004 41 H 8.297135 5.180765 2.588447 4.749429 5.413329 42 H 5.647118 2.981001 5.845774 4.862689 2.124070 43 H 2.443400 6.794583 11.059112 6.061475 6.582283 44 H 7.928066 5.985920 6.572185 4.656734 3.121146 45 H 4.425356 8.665452 12.604227 6.935219 7.928542 46 H 4.888329 7.435096 10.071064 3.955014 6.192954 47 H 6.764524 10.821442 14.447257 8.406770 9.666800 48 H 7.096620 9.885344 12.317127 6.198048 8.322923 6 7 8 9 10 6 N 0.000000 7 N 5.196866 0.000000 8 N 7.020206 2.251859 0.000000 9 N 7.587844 10.899694 12.985550 0.000000 10 C 3.202602 2.956071 4.401445 10.332776 0.000000 11 C 2.478809 4.453129 5.824372 10.006181 1.553662 12 C 3.569064 2.419770 3.593870 10.412221 1.543442 13 C 4.633877 3.283406 4.146982 11.750759 1.526396 14 C 2.979972 5.376271 6.881321 10.008119 2.538849 15 C 1.294650 4.923411 6.453340 8.843722 2.525640 16 C 5.502632 4.074002 4.242205 12.867457 2.558222 17 C 5.432867 3.604962 4.521740 12.105139 2.540123 18 C 1.375530 6.057563 7.807874 6.845225 4.386987 19 C 6.824591 4.961415 4.703402 14.151167 3.846314 20 C 6.767746 4.572161 4.958256 13.449880 3.829258 21 C 6.074596 2.197277 1.320427 12.458051 3.520219 22 C 2.308910 6.449981 7.897882 7.754129 4.738853 23 C 7.344028 5.144950 5.023197 14.389956 4.310597 24 C 2.447435 6.825146 8.736446 5.378925 5.500111 25 C 6.502239 1.320400 1.351911 12.047874 4.057654 26 C 3.733356 7.962950 9.781458 4.820108 6.772088 27 C 2.818190 6.717546 8.812259 4.821393 5.579941 28 C 4.863638 8.856543 10.763715 3.501652 7.873687 29 C 4.199518 7.751305 9.887938 3.502529 6.870915 30 C 5.054201 8.765532 10.816611 2.586377 7.920893 31 C 6.446894 9.916318 11.992723 1.159385 9.239877 32 H 3.318489 4.918601 5.905953 10.903431 2.133194 33 H 3.005815 2.714005 4.196861 9.441219 2.149738 34 H 3.967087 3.295058 3.911307 11.014229 2.193988 35 H 2.723921 5.314271 7.082709 9.199349 2.808059 36 H 4.011818 5.450743 6.766598 10.952963 2.749577 37 H 3.221163 6.383583 7.831422 10.052927 3.485284 38 H 3.783596 2.023948 4.125054 9.695245 1.926941 39 H 5.189708 3.555159 4.896742 11.385655 2.706321 40 H 7.566463 5.763441 5.183454 15.002329 4.704787 41 H 7.498225 5.181104 5.599336 13.839541 4.699082 42 H 6.377470 3.221550 2.147887 13.017123 3.914285 43 H 3.348119 7.279128 8.621781 7.725361 5.746819 44 H 7.233310 2.096517 2.143750 12.294028 4.891554 45 H 4.093857 8.312165 9.965554 5.620250 7.048641 46 H 2.435371 6.021674 8.175219 5.638785 4.817234 47 H 5.827335 9.777655 11.616682 3.482228 8.843060 48 H 4.826259 7.940466 10.142250 3.483925 7.210555 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056805 0.000000 15 C 1.499975 2.873246 3.846981 2.481472 0.000000 16 C 3.167487 3.064725 1.389845 3.846012 4.482389 17 C 3.535975 3.650485 1.392163 3.571553 4.870061 18 C 3.659461 4.392090 5.858620 4.258253 2.213720 19 C 4.437393 4.369080 2.443070 4.857136 5.814402 20 C 4.710032 4.805342 2.431540 4.633010 6.124468 21 C 4.792804 2.523592 3.431263 5.994664 5.373547 22 C 3.902227 4.469666 6.135494 4.769058 2.429543 23 C 5.049240 5.067671 2.784220 5.160261 6.495628 24 C 4.918049 5.531490 6.989415 5.287770 3.573274 25 C 5.581919 3.463282 3.999575 6.491100 6.155237 26 C 6.147017 6.637402 8.274610 6.576697 4.716041 27 C 5.189021 5.829534 7.006391 5.292736 4.106066 28 C 7.332579 7.778739 9.374326 7.634699 5.959441 29 C 6.546996 7.099511 8.271462 6.555923 5.487784 30 C 7.508750 7.985195 9.377557 7.629890 6.286343 31 C 8.880338 9.313594 10.674619 8.927707 7.694919 32 H 1.090598 2.804998 2.629299 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165100 2.622152 34 H 2.715319 1.085590 2.893386 4.194099 3.009555 35 H 2.152047 4.156548 3.521500 1.086941 2.716862 36 H 2.163905 4.222396 2.681854 1.088718 3.431826 37 H 2.157940 4.687453 3.995977 1.088480 2.727680 38 H 3.217064 2.425612 2.680735 3.752820 3.734850 39 H 3.713648 3.897886 2.124422 3.553959 4.883447 40 H 5.155270 5.039737 3.415726 5.649835 6.464268 41 H 5.584775 5.718850 3.413953 5.321948 6.973250 42 H 4.943221 2.859523 3.755254 6.230431 5.512331 43 H 4.933972 5.326184 7.128825 5.814197 3.485580 44 H 6.436500 4.442905 4.781821 7.211748 7.010093 45 H 6.334667 6.778340 8.536370 6.903463 4.844097 46 H 4.532830 5.264221 6.169601 4.508849 3.696783 47 H 8.270928 8.662826 10.352206 8.616732 6.853835 48 H 7.006266 7.557928 8.524999 6.865064 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615364 6.742379 0.000000 19 C 1.380260 2.780153 7.969870 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407104 4.184602 6.827417 4.135679 4.806601 22 C 6.628385 7.217785 1.368491 7.981919 8.490687 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882761 7.712195 1.466539 9.226652 9.080715 25 C 4.524147 4.141764 7.339657 5.119412 4.773090 26 C 9.087948 9.062176 2.503222 10.448882 10.429421 27 C 8.080591 7.490806 2.473506 9.369317 8.856300 28 C 10.278248 10.049339 3.768726 11.629358 11.426802 29 C 9.395693 8.652374 3.749719 10.665826 10.004923 30 C 10.421167 9.870801 4.258878 11.732892 11.239272 31 C 11.763398 11.084556 5.685849 13.059108 12.440946 32 H 2.761759 3.825378 4.306045 3.978370 4.790931 33 H 4.117378 4.453927 3.620380 5.440109 5.704638 34 H 2.948041 4.201846 4.640078 4.234937 5.203986 35 H 4.565105 3.785442 4.040206 5.581764 4.945748 36 H 3.392039 2.932271 5.317090 4.167110 3.785122 37 H 4.566469 4.565654 4.302539 5.519623 5.515043 38 H 3.951705 2.849637 4.889365 4.998417 4.158077 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634292 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347071 4.695069 7.056067 4.011908 5.209929 43 H 7.540482 8.249450 2.209884 8.885543 9.510649 44 H 5.392259 4.655813 8.078517 5.858961 5.169131 45 H 9.207797 9.451657 2.733430 10.575126 10.796494 46 H 7.322502 6.538630 2.658010 8.563285 7.889358 47 H 11.205110 11.073959 4.641720 12.566689 12.451511 48 H 9.735434 8.736711 4.614399 10.947477 10.051540 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762112 8.798594 0.000000 24 C 7.882197 2.532677 9.735011 0.000000 25 C 2.086167 7.653711 5.206244 8.108676 0.000000 26 C 8.907663 3.020792 11.032398 1.398810 9.207560 27 C 8.111455 3.764150 9.684018 1.398536 7.999525 28 C 9.985947 4.400318 12.127092 2.417286 10.082403 29 C 9.280279 4.943581 10.909285 2.417777 8.988128 30 C 10.159221 5.203886 12.075999 2.792550 9.986315 31 C 11.412257 6.607490 13.340241 4.219541 11.096468 32 H 4.768281 4.222754 4.825172 5.677405 5.909050 33 H 3.240017 3.777752 6.089209 4.646050 3.879409 34 H 2.643092 4.398642 5.188978 5.923298 4.126215 35 H 6.313827 4.841991 5.709864 4.819755 6.491901 36 H 5.974150 5.788542 4.302602 6.341010 6.424102 37 H 6.864556 4.693782 5.912122 5.331252 7.509908 38 H 3.744708 5.588002 5.046297 5.588218 3.223236 39 H 4.671419 7.182137 3.363702 7.315513 4.221529 40 H 4.585877 8.498537 2.156133 9.954774 5.815707 41 H 5.639081 9.353120 2.136565 9.739183 5.283312 42 H 1.077135 6.816057 4.893458 8.224451 3.142609 43 H 7.505037 1.076257 9.765652 2.938770 8.437294 44 H 3.126887 8.501790 5.732299 8.719263 1.077002 45 H 9.007708 2.723257 11.278557 2.156182 9.526665 46 H 7.524527 4.024157 8.780405 2.138874 7.309317 47 H 10.823542 5.059516 13.114786 3.397059 10.978043 48 H 9.645230 5.881632 11.057945 3.397750 9.138208 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382063 2.420892 0.000000 30 C 2.405011 2.404677 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447309 1.426991 32 H 6.799706 6.115558 8.060041 7.489738 8.366107 33 H 5.697489 4.984037 6.802430 6.215224 7.030171 34 H 6.919439 6.431163 8.153804 7.742765 8.521776 35 H 6.168254 4.571806 7.093146 5.752143 6.919118 36 H 7.648409 6.265838 8.688123 7.493905 8.624613 37 H 6.513100 5.466412 7.587186 6.705933 7.675124 38 H 6.888448 5.279102 7.750001 6.355817 7.521710 39 H 8.694035 6.916193 9.573259 7.985580 9.262327 40 H 11.120172 10.203251 12.349183 11.527113 12.540344 41 H 11.113088 9.382151 12.035772 10.450996 11.738705 42 H 9.184602 8.609204 10.342355 9.833544 10.642232 43 H 2.912385 4.307187 4.245365 5.305693 5.284009 44 H 9.821018 8.469833 10.594112 9.349876 10.381428 45 H 1.080751 3.393687 2.125840 3.862989 3.379158 46 H 3.382621 1.079686 3.861644 2.141849 3.387869 47 H 2.140645 3.862302 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347384 3.321930 0.000000 34 H 9.890930 2.564461 1.773120 0.000000 35 H 8.154593 3.051489 4.236470 4.682864 0.000000 36 H 9.893365 2.504638 4.716476 4.516015 1.771004 37 H 8.972775 2.479602 4.892104 4.822744 1.768409 38 H 8.692905 4.021730 2.539361 3.480366 3.449258 39 H 10.407862 4.271534 4.487459 4.651994 3.446745 40 H 13.893060 4.515339 6.118425 4.701977 6.465984 41 H 12.875871 5.759307 6.552777 6.205851 5.491415 42 H 11.941600 4.685887 3.632953 2.541505 6.705537 43 H 6.617417 5.156685 4.593973 5.158962 5.900067 44 H 11.403708 6.843407 4.766236 5.174156 7.101238 45 H 4.570839 6.836187 5.865081 6.895731 6.652757 46 H 4.586158 5.541066 4.534851 5.966272 3.686438 47 H 2.666694 8.938638 7.669738 8.971543 8.119361 48 H 2.667234 8.011648 6.727861 8.300376 5.950397 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930606 4.789795 0.000000 39 H 3.049332 4.601040 2.388797 0.000000 40 H 4.991480 6.190302 5.969471 4.938538 0.000000 41 H 4.431843 6.197458 4.713950 2.494737 4.285381 42 H 6.209070 6.989457 4.556529 5.338207 4.226673 43 H 6.830710 5.667179 6.563030 8.233773 9.336173 44 H 7.100963 8.264488 3.740771 4.579052 6.583814 45 H 7.983009 6.760823 7.385045 9.195133 11.159219 46 H 5.409531 4.816187 4.412913 5.909693 9.447296 47 H 9.682678 8.515706 8.761911 10.623767 13.249891 48 H 7.714818 7.085969 6.473678 7.966007 11.864680 41 42 43 44 45 41 H 0.000000 42 H 6.128472 0.000000 43 H 10.391954 7.462606 0.000000 44 H 5.479787 4.155135 9.288952 0.000000 45 H 11.553215 9.164807 2.250797 10.217562 0.000000 46 H 8.368580 8.082315 4.773559 7.752169 4.281212 47 H 13.082181 11.134986 4.694809 11.497492 2.449594 48 H 10.391712 10.284497 6.323471 9.390667 4.943330 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897518 0.0621769 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1217627984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0819402237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 945. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1610 986. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000665 -0.000003452 -0.000002051 2 9 0.000000454 -0.000003615 -0.000001051 3 9 0.000000136 -0.000000261 -0.000000839 4 8 -0.000000162 0.000001316 0.000000598 5 7 -0.000001073 -0.000001828 0.000003382 6 7 0.000000196 0.000000099 -0.000001382 7 7 -0.000000651 -0.000000154 0.000004003 8 7 -0.000001258 -0.000002802 0.000005243 9 7 -0.000000443 0.000005272 0.000000743 10 6 -0.000000034 -0.000000480 -0.000000017 11 6 0.000000481 -0.000000640 -0.000001988 12 6 -0.000000281 -0.000002095 0.000001229 13 6 0.000000028 -0.000000385 -0.000000093 14 6 0.000000767 0.000001117 -0.000003214 15 6 0.000000601 -0.000000976 -0.000001876 16 6 0.000000287 -0.000001921 -0.000000821 17 6 0.000000019 0.000001348 0.000000099 18 6 0.000000315 -0.000000611 -0.000001457 19 6 0.000000295 -0.000001980 -0.000000961 20 6 -0.000000082 0.000001417 -0.000000216 21 6 -0.000000620 -0.000002882 0.000003589 22 6 0.000000387 -0.000002452 -0.000001500 23 6 0.000000222 -0.000000306 -0.000000377 24 6 0.000000143 0.000000663 -0.000000985 25 6 -0.000001357 -0.000000487 0.000005331 26 6 0.000000287 0.000000013 -0.000000854 27 6 0.000000002 0.000002557 -0.000000429 28 6 0.000000147 0.000001255 -0.000000698 29 6 0.000000011 0.000003756 0.000000074 30 6 -0.000000127 0.000003048 -0.000000067 31 6 -0.000000297 0.000004400 0.000000433 32 1 0.000000697 -0.000001926 -0.000002541 33 1 -0.000000328 -0.000001695 0.000001659 34 1 -0.000000049 -0.000003277 0.000000774 35 1 0.000000540 0.000002268 -0.000002667 36 1 0.000000738 0.000001327 -0.000003402 37 1 0.000001097 0.000000735 -0.000004626 38 1 -0.000000491 0.000001560 0.000001912 39 1 -0.000000181 0.000002628 0.000000331 40 1 0.000000473 -0.000003263 -0.000001280 41 1 -0.000000129 0.000002704 0.000000025 42 1 -0.000000488 -0.000004392 0.000002959 43 1 0.000000564 -0.000003431 -0.000001591 44 1 -0.000001560 0.000000367 0.000006348 45 1 0.000000351 -0.000001466 -0.000001217 46 1 -0.000000061 0.000003049 -0.000000397 47 1 0.000000075 0.000000668 -0.000000511 48 1 -0.000000305 0.000005209 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006348 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000075 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= 7.73D-12 DEPred=-2.11D-11 R=-3.66D-01 Trust test=-3.66D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-8.67771164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53145 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49525 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 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-0.00000 -0.00000 -3.13887 D102 0.00940 -0.00000 0.00000 -0.00001 -0.00001 0.00939 D103 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 -0.00001 -0.00001 -3.13205 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13306 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.796709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573150 2.602395 2 9 0 -3.555966 -0.942280 1.735039 3 9 0 -6.925336 -0.954861 -1.503815 4 8 0 -0.782270 0.312690 -1.216026 5 7 0 -2.180287 1.986194 0.808053 6 7 0 1.562387 -1.045277 0.237842 7 7 0 -1.971437 2.726878 -0.301215 8 7 0 -3.793193 3.458418 0.801929 9 7 0 8.655582 0.780388 -1.744310 10 6 0 -1.502349 -0.185898 -0.116563 11 6 0 -0.864620 -1.548206 0.272392 12 6 0 -1.373807 0.812792 1.053184 13 6 0 -2.968283 -0.396082 -0.486351 14 6 0 -0.773468 -2.475646 -0.936039 15 6 0 0.490712 -1.367161 0.889012 16 6 0 -3.929217 -0.766708 0.446876 17 6 0 -3.407846 -0.222467 -1.795839 18 6 0 2.654877 -0.936537 1.066531 19 6 0 -5.260992 -0.960871 0.140617 20 6 0 -4.735422 -0.407284 -2.156524 21 6 0 -3.275433 2.425730 1.441465 22 6 0 2.395061 -1.185960 2.386778 23 6 0 -5.638974 -0.773571 -1.176853 24 6 0 3.951080 -0.572953 0.484810 25 6 0 -2.963683 3.596885 -0.256564 26 6 0 5.120254 -0.544669 1.252209 27 6 0 4.025845 -0.245114 -0.872700 28 6 0 6.330431 -0.196259 0.684970 29 6 0 5.231513 0.103994 -1.451135 30 6 0 6.392603 0.130799 -0.673655 31 6 0 7.641071 0.489366 -1.264469 32 1 0 -1.520554 -1.988213 1.024422 33 1 0 -0.330059 1.111110 1.134388 34 1 0 -1.696963 0.379132 1.994468 35 1 0 -0.096416 -2.052497 -1.673593 36 1 0 -1.753601 -2.609437 -1.390734 37 1 0 -0.395699 -3.450300 -0.632514 38 1 0 -1.018345 1.250871 -1.305907 39 1 0 -2.679189 0.058521 -2.541328 40 1 0 -5.972364 -1.243668 0.900831 41 1 0 -5.069642 -0.271732 -3.174083 42 1 0 -3.644195 1.973886 2.347043 43 1 0 3.069484 -1.163946 3.225229 44 1 0 -3.084420 4.355394 -1.011559 45 1 0 5.089825 -0.802479 2.301319 46 1 0 3.122190 -0.267658 -1.463141 47 1 0 7.229050 -0.178177 1.284233 48 1 0 5.281155 0.356830 -2.500337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720036 4.673648 0.000000 4 O 4.523457 4.239944 6.279074 0.000000 5 N 4.942803 3.365674 6.042353 2.975225 0.000000 6 N 2.557727 5.333830 8.665043 3.074934 4.850006 7 N 5.855482 4.485508 6.288287 2.842411 1.350076 8 N 7.009345 4.504789 5.882500 4.799313 2.183792 9 N 9.330047 12.813874 15.679092 9.464189 11.197526 10 C 3.789006 2.866686 5.650182 1.405675 2.456115 11 C 2.830615 3.122471 6.343441 2.384345 3.809185 12 C 3.545638 2.882191 6.362571 2.397776 1.444774 13 C 4.969485 2.361837 4.123801 2.411107 2.823413 14 C 3.953882 4.150682 6.362439 2.802371 4.992896 15 C 1.743993 4.155947 7.803421 2.978853 4.287864 16 C 5.207840 1.352592 3.580129 3.719357 3.281414 17 C 6.196307 3.606545 3.604776 2.741574 3.628407 18 C 2.534033 6.246720 9.919047 4.310987 5.655791 19 C 6.517454 2.334446 2.339708 4.849886 4.315254 20 C 7.349437 4.101414 2.349807 4.126780 4.587611 21 C 5.786418 3.392400 5.781424 4.212251 1.339309 22 C 1.710950 5.991567 10.102471 5.032055 5.786946 23 C 7.459578 3.584201 1.339588 4.976854 4.849606 24 C 3.972344 7.619398 11.063314 5.107035 6.651871 25 C 6.974148 4.992124 6.161875 4.057717 2.083613 26 C 4.695260 8.698737 12.363663 6.455001 7.739538 27 C 4.961883 8.047994 10.992288 4.852523 6.805860 28 C 6.066075 9.969958 13.456657 7.379927 8.786955 29 C 6.276553 9.405647 12.202988 6.021994 7.973794 30 C 6.749782 10.292101 13.387879 7.197642 8.895639 31 C 8.172932 11.679910 14.639784 8.425333 10.148641 32 H 2.789930 2.396217 6.055697 3.295273 4.034598 33 H 3.242020 3.870875 7.397704 2.523175 2.072585 34 H 3.183078 2.295502 6.430662 3.338914 2.055196 35 H 4.383792 4.981952 6.918655 2.504770 5.178042 36 H 4.821774 3.974718 5.431137 3.084287 5.112391 37 H 3.909454 4.677901 7.044327 3.827534 5.900462 38 H 5.133275 4.527338 6.308483 0.971594 2.521832 39 H 6.389696 4.478577 4.486996 2.327946 3.896560 40 H 6.934937 2.574047 2.602669 5.817252 4.982015 41 H 8.297134 5.180765 2.588447 4.749431 5.413318 42 H 5.647106 2.981000 5.845729 4.862679 2.124070 43 H 2.443399 6.794585 11.059113 6.061452 6.582265 44 H 7.928030 5.985943 6.572195 4.656733 3.121146 45 H 4.425356 8.665444 12.604219 6.935186 7.928497 46 H 4.888332 7.435136 10.071081 3.955082 6.193095 47 H 6.764523 10.821445 14.447252 8.406753 9.666792 48 H 7.096622 9.885384 12.317143 6.198107 8.323063 6 7 8 9 10 6 N 0.000000 7 N 5.196888 0.000000 8 N 7.020235 2.251859 0.000000 9 N 7.587846 10.899766 12.985653 0.000000 10 C 3.202614 2.956079 4.401436 10.332804 0.000000 11 C 2.478809 4.453135 5.824365 10.006183 1.553662 12 C 3.569094 2.419770 3.593870 10.412284 1.543442 13 C 4.633884 3.283421 4.146964 11.750778 1.526396 14 C 2.979961 5.376280 6.881307 10.008099 2.538848 15 C 1.294650 4.923411 6.453343 8.843724 2.525639 16 C 5.502637 4.074025 4.242199 12.867477 2.558221 17 C 5.432871 3.604969 4.521704 12.105151 2.540123 18 C 1.375531 6.057567 7.807896 6.845226 4.386991 19 C 6.824594 4.961439 4.703391 14.151183 3.846313 20 C 6.767748 4.572172 4.958215 13.449888 3.829258 21 C 6.074628 2.197278 1.320426 12.458148 3.520211 22 C 2.308910 6.449954 7.897878 7.754130 4.738844 23 C 7.344030 5.144969 5.023169 14.389966 4.310596 24 C 2.447435 6.825169 8.736492 5.378926 5.500123 25 C 6.502262 1.320401 1.351911 12.047962 4.057653 26 C 3.733359 7.962929 9.781462 4.820108 6.772084 27 C 2.818189 6.717643 8.812371 4.821393 5.579979 28 C 4.863641 8.856541 10.763740 3.501652 7.873691 29 C 4.199518 7.751408 9.888062 3.502529 6.870954 30 C 5.054203 8.765587 10.816692 2.586376 7.920916 31 C 6.446896 9.916382 11.992817 1.159385 9.239902 32 H 3.318488 4.918607 5.905945 10.903429 2.133194 33 H 3.005853 2.713998 4.196865 9.441294 2.149738 34 H 3.967119 3.295058 3.911308 11.014293 2.193989 35 H 2.723913 5.314279 7.082694 9.199332 2.808057 36 H 4.011811 5.450757 6.766577 10.952946 2.749577 37 H 3.221142 6.383591 7.831410 10.052885 3.485283 38 H 3.783600 2.023954 4.125048 9.695278 1.926942 39 H 5.189713 3.555158 4.896700 11.385665 2.706322 40 H 7.566465 5.763468 5.183453 15.002347 4.704786 41 H 7.498227 5.181110 5.599287 13.839544 4.699083 42 H 6.377505 3.221550 2.147886 13.017225 3.914273 43 H 3.348119 7.279094 8.621773 7.725364 5.746808 44 H 7.233330 2.096517 2.143750 12.294115 4.891554 45 H 4.093862 8.312097 9.965511 5.620250 7.048622 46 H 2.435369 6.021824 8.175372 5.638784 4.817293 47 H 5.827338 9.777626 11.616681 3.482228 8.843055 48 H 4.826258 7.940615 10.142416 3.483926 7.210607 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515646 2.524658 0.000000 14 C 1.526027 3.889889 3.056798 0.000000 15 C 1.499975 2.873252 3.846981 2.481472 0.000000 16 C 3.167481 3.064727 1.389845 3.845994 4.482388 17 C 3.535981 3.650480 1.392163 3.571557 4.870062 18 C 3.659461 4.392109 5.858623 4.258250 2.213720 19 C 4.437388 4.369081 2.443070 4.857118 5.814402 20 C 4.710036 4.805337 2.431539 4.633010 6.124470 21 C 4.792799 2.523592 3.431245 5.994651 5.373554 22 C 3.902226 4.469658 6.135490 4.769065 2.429543 23 C 5.049240 5.067668 2.784220 5.160251 6.495629 24 C 4.918050 5.531524 6.989423 5.287761 3.573275 25 C 5.581918 3.463282 3.999576 6.491098 6.155237 26 C 6.147020 6.637405 8.274606 6.576707 4.716043 27 C 5.189020 5.829617 7.006417 5.292701 4.106066 28 C 7.332581 7.778756 9.374327 7.634701 5.959443 29 C 6.546996 7.099596 8.271490 6.555888 5.487784 30 C 7.508752 7.985249 9.377573 7.629874 6.286344 31 C 8.880339 9.313653 10.674637 8.927689 7.694920 32 H 1.090598 2.804994 2.629303 2.153864 2.109321 33 H 2.846182 1.088576 3.443639 4.165105 2.622156 34 H 2.715322 1.085590 2.893385 4.194100 3.009567 35 H 2.152047 4.156551 3.521488 1.086941 2.716864 36 H 2.163905 4.222395 2.681846 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217063 2.425609 2.680744 3.752825 3.734838 39 H 3.713657 3.897879 2.124422 3.553973 4.883449 40 H 5.155262 5.039739 3.415726 5.649813 6.464267 41 H 5.584781 5.718844 3.413953 5.321953 6.973252 42 H 4.943212 2.859524 3.755227 6.230412 5.512342 43 H 4.933971 5.326171 7.128819 5.814205 3.485580 44 H 6.436500 4.442904 4.781826 7.211748 7.010091 45 H 6.334672 6.778309 8.536355 6.903490 4.844101 46 H 4.532828 5.264338 6.169641 4.508791 3.696783 47 H 8.270931 8.662826 10.352201 8.616744 6.853837 48 H 7.006265 7.558037 8.525037 6.865014 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615369 6.742378 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407096 4.184569 6.827444 4.135665 4.806565 22 C 6.628385 7.217779 1.368491 7.981921 8.490684 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882770 7.712198 1.466539 9.226659 9.080717 25 C 4.524160 4.141750 7.339667 5.119426 4.773078 26 C 9.087948 9.062169 2.503223 10.448882 10.429415 27 C 8.080616 7.490825 2.473507 9.369336 8.856314 28 C 10.278253 10.049335 3.768727 11.629362 11.426798 29 C 9.395720 8.652394 3.749720 10.665846 10.004938 30 C 10.421184 9.870810 4.258879 11.732905 11.239278 31 C 11.763417 11.084567 5.685850 13.059123 12.440953 32 H 2.761756 3.825389 4.306044 3.978369 4.790943 33 H 4.117380 4.453923 3.620401 5.440110 5.704634 34 H 2.948042 4.201842 4.640103 4.234936 5.203981 35 H 4.565086 3.785436 4.040205 5.581743 4.945739 36 H 3.392015 2.932279 5.317087 4.167085 3.785124 37 H 4.566454 4.565661 4.302531 5.519607 5.515048 38 H 3.951715 2.849645 4.889353 4.998429 4.158087 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347048 4.695029 7.056103 4.011877 5.209882 43 H 7.540481 8.249443 2.209884 8.885544 9.510644 44 H 5.392276 4.655804 8.078522 5.858980 5.169125 45 H 9.207788 9.451641 2.733431 10.575119 10.796482 46 H 7.322538 6.538662 2.658011 8.563313 7.889381 47 H 11.205109 11.073950 4.641720 12.566687 12.451502 48 H 9.735469 8.736741 4.614400 10.947504 10.051562 21 22 23 24 25 21 C 0.000000 22 C 6.789140 0.000000 23 C 4.762084 8.798593 0.000000 24 C 7.882245 2.532677 9.735015 0.000000 25 C 2.086167 7.653692 5.206246 8.108708 0.000000 26 C 8.907674 3.020791 11.032395 1.398810 9.207546 27 C 8.111562 3.764152 9.684033 1.398536 7.999630 28 C 9.985978 4.400318 12.127091 2.417286 10.082410 29 C 9.280395 4.943583 10.909301 2.417778 8.988244 30 C 10.159300 5.203887 12.076006 2.792551 9.986381 31 C 11.412346 6.607491 13.340250 4.219541 11.096547 32 H 4.768273 4.222756 4.825179 5.677405 5.909050 33 H 3.240023 3.777736 6.089207 4.646092 3.879407 34 H 2.643094 4.398645 5.188975 5.923337 4.126216 35 H 6.313815 4.841999 5.709847 4.819749 6.491896 36 H 5.974130 5.788547 4.302588 6.341003 6.424100 37 H 6.864546 4.693794 5.912116 5.331231 7.509906 38 H 3.744703 5.587970 5.046309 5.588219 3.223235 39 H 4.671384 7.182128 3.363702 7.315514 4.221505 40 H 4.585870 8.498540 2.156133 9.954782 5.815726 41 H 5.639040 9.353116 2.136565 9.739182 5.283292 42 H 1.077135 6.816071 4.893415 8.224507 3.142609 43 H 7.505036 1.076258 9.765651 2.938772 8.437268 44 H 3.126886 8.501765 5.732308 8.719289 1.077002 45 H 9.007676 2.723254 11.278547 2.156183 9.526602 46 H 7.524670 4.024161 8.780427 2.138874 7.309472 47 H 10.823550 5.059514 13.114781 3.397059 10.978022 48 H 9.645380 5.881635 11.057967 3.397750 9.138372 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447309 1.426991 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697491 4.984139 6.802450 6.215328 7.030236 34 H 6.919451 6.431241 8.153828 7.742846 8.521832 35 H 6.168266 4.571771 7.093151 5.752110 6.919105 36 H 7.648418 6.265810 8.688127 7.493876 8.624600 37 H 6.513111 5.466347 7.587185 6.705868 7.675090 38 H 6.888419 5.279156 7.749986 6.355874 7.521732 39 H 8.694026 6.916212 9.573253 7.985600 9.262334 40 H 11.120174 10.203270 12.349188 11.527134 12.540358 41 H 11.113080 9.382161 12.035766 10.451006 11.738706 42 H 9.184626 8.609310 10.342398 9.833659 10.642317 43 H 2.912382 4.307192 4.245364 5.305697 5.284012 44 H 9.820995 8.469937 10.594111 9.349993 10.381491 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141808 3.398980 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347454 3.321924 0.000000 34 H 9.890991 2.564457 1.773120 0.000000 35 H 8.154578 3.051489 4.236480 4.682867 0.000000 36 H 9.893350 2.504637 4.716480 4.516010 1.771004 37 H 8.972737 2.479603 4.892107 4.822746 1.768408 38 H 8.692933 4.021731 2.539353 3.480364 3.449259 39 H 10.407870 4.271548 4.487454 4.651990 3.446749 40 H 13.893076 4.515334 6.118426 4.701977 6.465960 41 H 12.875873 5.759321 6.552772 6.205845 5.491409 42 H 11.941694 4.685874 3.632962 2.541508 6.705522 43 H 6.617419 5.156686 4.593951 5.158960 5.900076 44 H 11.403784 6.843410 4.766233 5.174157 7.101235 45 H 4.570839 6.836193 5.865040 6.895712 6.652786 46 H 4.586158 5.541060 4.534996 5.966375 3.686375 47 H 2.666694 8.938641 7.669736 8.971551 8.119376 48 H 2.667234 8.011641 6.727993 8.300476 5.950347 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930620 4.789797 0.000000 39 H 3.049357 4.601057 2.388800 0.000000 40 H 4.991449 6.190280 5.969484 4.938538 0.000000 41 H 4.431853 6.197468 4.713959 2.494737 4.285381 42 H 6.209039 6.989441 4.556522 5.338168 4.226648 43 H 6.830717 5.667193 6.562993 8.233762 9.336177 44 H 7.100966 8.264488 3.740772 4.579031 6.583840 45 H 7.983034 6.760865 7.384989 9.195114 11.159213 46 H 5.409483 4.816087 4.413013 5.909727 9.447321 47 H 9.682690 8.515721 8.761879 10.623754 13.249891 48 H 7.714775 7.085879 6.473768 7.966037 11.864706 41 42 43 44 45 41 H 0.000000 42 H 6.128420 0.000000 43 H 10.391949 7.462619 0.000000 44 H 5.479773 4.155134 9.288919 0.000000 45 H 11.553202 9.164791 2.250788 10.217490 0.000000 46 H 8.368599 8.082450 4.773565 7.752325 4.281213 47 H 13.082170 11.135008 4.694806 11.497461 2.449592 48 H 10.391729 10.284641 6.323477 9.390837 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897530 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1210634272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0812408372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000004 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1294 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1623 849. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 5 cycles NFock= 5 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 0.000000583 -0.000003247 -0.000002100 2 9 0.000000256 -0.000003586 -0.000000989 3 9 0.000000235 -0.000000243 -0.000000770 4 8 -0.000000253 0.000001536 0.000000641 5 7 -0.000000494 -0.000001939 0.000003008 6 7 0.000000396 0.000000267 -0.000001381 7 7 -0.000001098 -0.000000522 0.000004017 8 7 -0.000000909 -0.000002138 0.000005244 9 7 -0.000000448 0.000005378 0.000000771 10 6 0.000000015 -0.000000236 -0.000000007 11 6 0.000000484 -0.000000727 -0.000001907 12 6 -0.000000195 -0.000001687 0.000001463 13 6 0.000000019 -0.000000300 -0.000000307 14 6 0.000000726 0.000000940 -0.000003290 15 6 0.000000497 -0.000001151 -0.000001756 16 6 0.000000200 -0.000001972 -0.000000621 17 6 -0.000000017 0.000001342 0.000000066 18 6 0.000000235 -0.000000549 -0.000001285 19 6 0.000000460 -0.000001946 -0.000000786 20 6 -0.000000004 0.000001376 -0.000000177 21 6 -0.000000808 -0.000003390 0.000003587 22 6 0.000000623 -0.000002617 -0.000001672 23 6 0.000000071 -0.000000269 -0.000000725 24 6 0.000000255 0.000000668 -0.000000795 25 6 -0.000001437 -0.000000549 0.000005215 26 6 0.000000204 -0.000000039 -0.000000882 27 6 -0.000000007 0.000002585 -0.000000532 28 6 -0.000000001 0.000001114 -0.000000255 29 6 -0.000000350 0.000003765 -0.000000082 30 6 -0.000000180 0.000003122 -0.000000025 31 6 -0.000000031 0.000004298 0.000000239 32 1 0.000000721 -0.000001941 -0.000002549 33 1 -0.000000355 -0.000001677 0.000001755 34 1 -0.000000028 -0.000003399 0.000000685 35 1 0.000000586 0.000002304 -0.000002745 36 1 0.000000817 0.000001344 -0.000003356 37 1 0.000001086 0.000000754 -0.000004636 38 1 -0.000000575 0.000001378 0.000001935 39 1 -0.000000203 0.000002635 0.000000382 40 1 0.000000403 -0.000003272 -0.000001241 41 1 -0.000000131 0.000002693 0.000000032 42 1 -0.000000606 -0.000004543 0.000003082 43 1 0.000000554 -0.000003461 -0.000001685 44 1 -0.000001536 0.000000374 0.000006341 45 1 0.000000371 -0.000001484 -0.000001285 46 1 0.000000018 0.000003091 -0.000000401 47 1 0.000000135 0.000000652 -0.000000498 48 1 -0.000000288 0.000005268 0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006341 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000063 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -4.55D-11 DEPred=-3.80D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-4.90239358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Quartic linear search produced a step of -0.14808. Iteration 1 RMS(Cart)= 0.00000917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 -0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 -0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 -0.00000 0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 -0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 -0.00000 0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 -0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 -0.00000 0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 -0.00000 0.00000 2.03549 R39 2.03383 -0.00000 -0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 -0.00000 0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 -0.00000 0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 -0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 -0.00000 0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 -0.00000 -0.00000 -0.00000 1.92979 A12 1.92138 0.00000 -0.00000 0.00000 -0.00000 1.92138 A13 1.91147 0.00000 -0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 -0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 -0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 -0.00000 -0.00000 0.00000 0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 -0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 -0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88989 0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 -0.00000 0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 -0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 -0.00000 0.00000 0.00000 2.03369 A30 1.91553 0.00000 -0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 -0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 -0.00000 -0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 -0.00000 -0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 -0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 -0.00000 -0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 -0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 -0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 -0.00000 0.00000 1.99985 A46 2.07443 0.00000 -0.00000 0.00000 0.00000 2.07443 A47 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 -0.00000 -0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 -0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 -0.00000 -0.00000 0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92432 -0.00000 -0.00000 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2.09072 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 0.00000 -0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 -0.00000 -0.00000 0.00000 -0.00000 2.09065 A79 2.10093 0.00000 0.00000 -0.00000 0.00000 2.10093 A80 2.09160 0.00000 -0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 0.00000 -0.00000 0.00000 0.00000 2.09413 A83 2.09593 -0.00000 -0.00000 0.00000 -0.00000 2.09593 A84 3.14136 -0.00000 -0.00000 0.00000 0.00000 3.14136 A85 3.14189 -0.00000 -0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 -0.00000 -0.00000 -0.00000 -0.00000 0.00555 D2 -3.12944 -0.00000 -0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13680 0.00000 -0.00000 0.00000 0.00000 3.13680 D5 -2.88293 -0.00000 -0.00000 -0.00000 -0.00000 -2.88293 D6 -0.80603 -0.00000 -0.00000 -0.00000 -0.00000 -0.80604 D7 1.31714 -0.00000 -0.00000 -0.00000 -0.00000 1.31714 D8 3.02619 0.00000 0.00000 0.00000 0.00000 3.02620 D9 0.01495 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-0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 -0.00000 0.00000 0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 -0.00000 -0.00000 0.00000 0.00000 -0.00157 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 0.000009 0.000004 NO Predicted change in Energy=-6.951848D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573165 2.602390 2 9 0 -3.555965 -0.942269 1.735043 3 9 0 -6.925341 -0.954856 -1.503805 4 8 0 -0.782273 0.312684 -1.216033 5 7 0 -2.180280 1.986193 0.808047 6 7 0 1.562385 -1.045277 0.237840 7 7 0 -1.971439 2.726871 -0.301227 8 7 0 -3.793178 3.458427 0.801933 9 7 0 8.655580 0.780407 -1.744299 10 6 0 -1.502349 -0.185901 -0.116568 11 6 0 -0.864621 -1.548209 0.272388 12 6 0 -1.373801 0.812790 1.053177 13 6 0 -2.968285 -0.396083 -0.486351 14 6 0 -0.773470 -2.475650 -0.936043 15 6 0 0.490711 -1.367165 0.889008 16 6 0 -3.929218 -0.766701 0.446880 17 6 0 -3.407850 -0.222473 -1.795839 18 6 0 2.654876 -0.936542 1.066530 19 6 0 -5.260994 -0.960863 0.140624 20 6 0 -4.735427 -0.407289 -2.156521 21 6 0 -3.275419 2.425737 1.441467 22 6 0 2.395061 -1.185976 2.386774 23 6 0 -5.638978 -0.773568 -1.176846 24 6 0 3.951079 -0.572954 0.484811 25 6 0 -2.963680 3.596884 -0.256569 26 6 0 5.120252 -0.544667 1.252212 27 6 0 4.025844 -0.245113 -0.872699 28 6 0 6.330428 -0.196253 0.684975 29 6 0 5.231513 0.104000 -1.451131 30 6 0 6.392601 0.130807 -0.673649 31 6 0 7.641069 0.489379 -1.264460 32 1 0 -1.520555 -1.988216 1.024418 33 1 0 -0.330052 1.111108 1.134376 34 1 0 -1.696954 0.379133 1.994463 35 1 0 -0.096418 -2.052502 -1.673597 36 1 0 -1.753603 -2.609440 -1.390737 37 1 0 -0.395701 -3.450304 -0.632517 38 1 0 -1.018350 1.250865 -1.305918 39 1 0 -2.679194 0.058509 -2.541330 40 1 0 -5.972366 -1.243653 0.900842 41 1 0 -5.069649 -0.271742 -3.174079 42 1 0 -3.644175 1.973898 2.347051 43 1 0 3.069484 -1.163969 3.225225 44 1 0 -3.084420 4.355391 -1.011566 45 1 0 5.089821 -0.802478 2.301322 46 1 0 3.122191 -0.267658 -1.463141 47 1 0 7.229046 -0.178169 1.284240 48 1 0 5.281156 0.356838 -2.500333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523464 4.239944 6.279073 0.000000 5 N 4.942810 3.365668 6.042352 2.975224 0.000000 6 N 2.557727 5.333830 8.665045 3.074936 4.850000 7 N 5.855492 4.485500 6.288279 2.842408 1.350076 8 N 7.009349 4.504785 5.882511 4.799316 2.183792 9 N 9.330047 12.813870 15.679097 9.464190 11.197512 10 C 3.789009 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122476 6.343441 2.384345 3.809185 12 C 3.545644 2.882190 6.362572 2.397776 1.444774 13 C 4.969486 2.361838 4.123801 2.411107 2.823412 14 C 3.953879 4.150690 6.362443 2.802370 4.992895 15 C 1.743993 4.155948 7.803421 2.978856 4.287863 16 C 5.207839 1.352592 3.580129 3.719357 3.281410 17 C 6.196307 3.606545 3.604776 2.741573 3.628409 18 C 2.534032 6.246718 9.919047 4.310992 5.655787 19 C 6.517453 2.334446 2.339708 4.849885 4.315251 20 C 7.349436 4.101414 2.349807 4.126779 4.587612 21 C 5.786421 3.392397 5.781433 4.212254 1.339309 22 C 1.710950 5.991566 10.102470 5.032063 5.786949 23 C 7.459577 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619396 11.063316 5.107039 6.651863 25 C 6.974155 4.992116 6.161874 4.057718 2.083613 26 C 4.695260 8.698733 12.363664 6.455005 7.739529 27 C 4.961883 8.047992 10.992292 4.852526 6.805852 28 C 6.066075 9.969953 13.456658 7.379930 8.786944 29 C 6.276553 9.405645 12.202993 6.021996 7.973783 30 C 6.749782 10.292097 13.387883 7.197644 8.895627 31 C 8.172932 11.679907 14.639789 8.425335 10.148628 32 H 2.789928 2.396223 6.055695 3.295273 4.034598 33 H 3.242031 3.870875 7.397705 2.523175 2.072585 34 H 3.183080 2.295502 6.430664 3.338914 2.055196 35 H 4.383790 4.981959 6.918659 2.504768 5.178040 36 H 4.821771 3.974729 5.431142 3.084285 5.112392 37 H 3.909448 4.677911 7.044331 3.827533 5.900462 38 H 5.133285 4.527336 6.308479 0.971594 2.521832 39 H 6.389697 4.478577 4.486996 2.327944 3.896564 40 H 6.934935 2.574046 2.602669 5.817251 4.982011 41 H 8.297133 5.180765 2.588447 4.749430 5.413321 42 H 5.647106 2.981001 5.845745 4.862683 2.124070 43 H 2.443400 6.794584 11.059112 6.061461 6.582271 44 H 7.928039 5.985935 6.572191 4.656733 3.121146 45 H 4.425355 8.665439 12.604218 6.935190 7.928489 46 H 4.888333 7.435136 10.071087 3.955085 6.193088 47 H 6.764523 10.821439 14.447253 8.406756 9.666781 48 H 7.096622 9.885383 12.317149 6.198108 8.323052 6 7 8 9 10 6 N 0.000000 7 N 5.196884 0.000000 8 N 7.020228 2.251859 0.000000 9 N 7.587846 10.899758 12.985633 0.000000 10 C 3.202613 2.956076 4.401439 10.332801 0.000000 11 C 2.478809 4.453132 5.824368 10.006184 1.553662 12 C 3.569087 2.419770 3.593870 10.412272 1.543442 13 C 4.633884 3.283415 4.146971 11.750779 1.526396 14 C 2.979965 5.376276 6.881312 10.008106 2.538848 15 C 1.294650 4.923411 6.453342 8.843724 2.525640 16 C 5.502637 4.074016 4.242202 12.867477 2.558221 17 C 5.432872 3.604965 4.521717 12.105155 2.540123 18 C 1.375531 6.057569 7.807891 6.845226 4.386992 19 C 6.824594 4.961430 4.703396 14.151183 3.846313 20 C 6.767749 4.572166 4.958230 13.449893 3.829258 21 C 6.074620 2.197277 1.320427 12.458128 3.520214 22 C 2.308910 6.449964 7.897879 7.754130 4.738847 23 C 7.344031 5.144961 5.023179 14.389970 4.310597 24 C 2.447436 6.825168 8.736482 5.378926 5.500122 25 C 6.502258 1.320401 1.351911 12.047949 4.057653 26 C 3.733359 7.962927 9.781449 4.820109 6.772083 27 C 2.818189 6.717639 8.812361 4.821393 5.579979 28 C 4.863641 8.856537 10.763725 3.501652 7.873689 29 C 4.199519 7.751403 9.888049 3.502529 6.870953 30 C 5.054203 8.765581 10.816677 2.586377 7.920914 31 C 6.446897 9.916376 11.992799 1.159385 9.239900 32 H 3.318488 4.918605 5.905949 10.903431 2.133194 33 H 3.005843 2.714000 4.196863 9.441278 2.149738 34 H 3.967110 3.295058 3.911308 11.014278 2.193989 35 H 2.723917 5.314274 7.082698 9.199339 2.808056 36 H 4.011814 5.450752 6.766585 10.952953 2.749578 37 H 3.221146 6.383588 7.831415 10.052894 3.485283 38 H 3.783602 2.023951 4.125050 9.695279 1.926942 39 H 5.189713 3.555157 4.896715 11.385671 2.706321 40 H 7.566465 5.763458 5.183454 15.002346 4.704786 41 H 7.498228 5.181106 5.599305 13.839552 4.699082 42 H 6.377496 3.221550 2.147886 13.017201 3.914277 43 H 3.348119 7.279107 8.621775 7.725363 5.746812 44 H 7.233327 2.096517 2.143750 12.294104 4.891554 45 H 4.093862 8.312097 9.965498 5.620250 7.048621 46 H 2.435369 6.021820 8.175365 5.638784 4.817293 47 H 5.827339 9.777622 11.616664 3.482228 8.843053 48 H 4.826258 7.940608 10.142403 3.483926 7.210606 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889888 3.056801 0.000000 15 C 1.499975 2.873250 3.846982 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846001 4.482389 17 C 3.535979 3.650482 1.392163 3.571555 4.870062 18 C 3.659461 4.392104 5.858623 4.258251 2.213720 19 C 4.437390 4.369081 2.443070 4.857125 5.814402 20 C 4.710035 4.805339 2.431539 4.633010 6.124470 21 C 4.792800 2.523592 3.431251 5.994655 5.373552 22 C 3.902226 4.469660 6.135491 4.769063 2.429543 23 C 5.049240 5.067669 2.784220 5.160255 6.495629 24 C 4.918050 5.531516 6.989423 5.287764 3.573275 25 C 5.581919 3.463282 3.999575 6.491098 6.155237 26 C 6.147020 6.637396 8.274606 6.576710 4.716043 27 C 5.189021 5.829608 7.006418 5.292705 4.106066 28 C 7.332582 7.778746 9.374327 7.634705 5.959443 29 C 6.546997 7.099585 8.271491 6.555893 5.487784 30 C 7.508752 7.985238 9.377573 7.629879 6.286344 31 C 8.880340 9.313642 10.674638 8.927695 7.694921 32 H 1.090598 2.804996 2.629302 2.153864 2.109321 33 H 2.846182 1.088576 3.443639 4.165103 2.622155 34 H 2.715321 1.085590 2.893386 4.194100 3.009563 35 H 2.152047 4.156550 3.521491 1.086941 2.716865 36 H 2.163905 4.222396 2.681849 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727679 38 H 3.217063 2.425610 2.680741 3.752823 3.734842 39 H 3.713654 3.897881 2.124422 3.553968 4.883448 40 H 5.155265 5.039739 3.415726 5.649820 6.464268 41 H 5.584779 5.718846 3.413953 5.321951 6.973252 42 H 4.943215 2.859524 3.755236 6.230419 5.512338 43 H 4.933971 5.326176 7.128821 5.814203 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334672 6.778301 8.536354 6.903493 4.844100 46 H 4.532829 5.264330 6.169644 4.508795 3.696783 47 H 8.270932 8.662815 10.352200 8.616748 6.853837 48 H 7.006266 7.558027 8.525038 6.865019 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742380 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407099 4.184580 6.827437 4.135669 4.806576 22 C 6.628385 7.217781 1.368491 7.981920 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882770 7.712200 1.466539 9.226659 9.080719 25 C 4.524155 4.141754 7.339666 5.119421 4.773081 26 C 9.087946 9.062171 2.503222 10.448881 10.429416 27 C 8.080616 7.490828 2.473507 9.369338 8.856318 28 C 10.278251 10.049338 3.768726 11.629360 11.426801 29 C 9.395720 8.652398 3.749720 10.665848 10.004943 30 C 10.421183 9.870814 4.258879 11.732905 11.239282 31 C 11.763417 11.084571 5.685850 13.059123 12.440958 32 H 2.761757 3.825385 4.306044 3.978370 4.790939 33 H 4.117379 4.453924 3.620396 5.440110 5.704635 34 H 2.948043 4.201843 4.640095 4.234937 5.203984 35 H 4.565092 3.785436 4.040207 5.581749 4.945740 36 H 3.392023 2.932277 5.317089 4.167093 3.785124 37 H 4.566460 4.565659 4.302532 5.519614 5.515047 38 H 3.951712 2.849642 4.889360 4.998425 4.158084 39 H 3.342594 1.079652 6.516063 3.859753 2.143161 40 H 2.146629 3.858968 8.634296 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347056 4.695043 7.056092 4.011888 5.209898 43 H 7.540481 8.249445 2.209884 8.885543 9.510646 44 H 5.392270 4.655806 8.078524 5.858973 5.169126 45 H 9.207784 9.451642 2.733431 10.575116 10.796482 46 H 7.322540 6.538666 2.658011 8.563316 7.889387 47 H 11.205106 11.073952 4.641720 12.566685 12.451504 48 H 9.735470 8.736746 4.614400 10.947507 10.051568 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762093 8.798593 0.000000 24 C 7.882234 2.532677 9.735016 0.000000 25 C 2.086167 7.653699 5.206245 8.108704 0.000000 26 C 8.907660 3.020790 11.032395 1.398810 9.207541 27 C 8.111550 3.764153 9.684036 1.398536 7.999625 28 C 9.985961 4.400317 12.127092 2.417286 10.082402 29 C 9.280381 4.943583 10.909305 2.417778 8.988236 30 C 10.159283 5.203887 12.076009 2.792551 9.986372 31 C 11.412328 6.607491 13.340254 4.219542 11.096537 32 H 4.768276 4.222754 4.825177 5.677405 5.909050 33 H 3.240021 3.777742 6.089207 4.646083 3.879407 34 H 2.643093 4.398642 5.188977 5.923326 4.126216 35 H 6.313818 4.841999 5.709851 4.819753 6.491896 36 H 5.974137 5.788545 4.302593 6.341006 6.424101 37 H 6.864550 4.693789 5.912119 5.331235 7.509907 38 H 3.744704 5.587981 5.046305 5.588224 3.223235 39 H 4.671395 7.182132 3.363702 7.315517 4.221512 40 H 4.585872 8.498538 2.156134 9.954781 5.815719 41 H 5.639054 9.353117 2.136565 9.739186 5.283298 42 H 1.077135 6.816065 4.893430 8.224492 3.142609 43 H 7.505036 1.076257 9.765651 2.938771 8.437278 44 H 3.126886 8.501774 5.732304 8.719287 1.077002 45 H 9.007661 2.723253 11.278546 2.156183 9.526597 46 H 7.524662 4.024161 8.780432 2.138874 7.309468 47 H 10.823532 5.059513 13.114781 3.397059 10.978013 48 H 9.645367 5.881635 11.057972 3.397750 9.138363 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115555 8.060043 7.489735 8.366107 33 H 5.697481 4.984127 6.802438 6.215313 7.030222 34 H 6.919439 6.431230 8.153814 7.742833 8.521818 35 H 6.168271 4.571776 7.093157 5.752116 6.919111 36 H 7.648421 6.265814 8.688131 7.493881 8.624605 37 H 6.513115 5.466352 7.587190 6.705874 7.675096 38 H 6.888424 5.279159 7.749990 6.355876 7.521734 39 H 8.694028 6.916217 9.573256 7.985605 9.262339 40 H 11.120171 10.203271 12.349186 11.527135 12.540358 41 H 11.113083 9.382167 12.035770 10.451012 11.738712 42 H 9.184607 8.609297 10.342377 9.833643 10.642297 43 H 2.912381 4.307192 4.245362 5.305697 5.284011 44 H 9.820992 8.469933 10.594106 9.349988 10.381485 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347439 3.321927 0.000000 34 H 9.890976 2.564459 1.773120 0.000000 35 H 8.154585 3.051489 4.236476 4.682866 0.000000 36 H 9.893356 2.504636 4.716479 4.516012 1.771004 37 H 8.972744 2.479603 4.892106 4.822746 1.768409 38 H 8.692935 4.021731 2.539354 3.480364 3.449257 39 H 10.407876 4.271543 4.487455 4.651991 3.446746 40 H 13.893076 4.515336 6.118426 4.701978 6.465967 41 H 12.875881 5.759316 6.552773 6.205848 5.491409 42 H 11.941672 4.685879 3.632959 2.541508 6.705526 43 H 6.617419 5.156685 4.593960 5.158960 5.900075 44 H 11.403776 6.843409 4.766233 5.174157 7.101234 45 H 4.570839 6.836193 5.865032 6.895700 6.652790 46 H 4.586158 5.541061 4.534984 5.966366 3.686380 47 H 2.666694 8.938641 7.669724 8.971537 8.119381 48 H 2.667234 8.011643 6.727978 8.300464 5.950354 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930616 4.789796 0.000000 39 H 3.049349 4.601051 2.388799 0.000000 40 H 4.991459 6.190289 5.969479 4.938538 0.000000 41 H 4.431851 6.197466 4.713956 2.494737 4.285381 42 H 6.209050 6.989447 4.556524 5.338181 4.226657 43 H 6.830715 5.667187 6.563007 8.233766 9.336174 44 H 7.100966 8.264488 3.740771 4.579038 6.583831 45 H 7.983036 6.760869 7.384994 9.195116 11.159209 46 H 5.409487 4.816091 4.413015 5.909732 9.447324 47 H 9.682695 8.515727 8.761883 10.623758 13.249888 48 H 7.714781 7.085885 6.473768 7.966043 11.864708 41 42 43 44 45 41 H 0.000000 42 H 6.128438 0.000000 43 H 10.391951 7.462614 0.000000 44 H 5.479777 4.155134 9.288932 0.000000 45 H 11.553204 9.164771 2.250785 10.217487 0.000000 46 H 8.368605 8.082440 4.773566 7.752323 4.281213 47 H 13.082174 11.134985 4.694804 11.497455 2.449592 48 H 10.391737 10.284626 6.323477 9.390831 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897529 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1210060584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0811834766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1610 986. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 807 237. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 2 cycles NFock= 2 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 0.000000626 -0.000003422 -0.000002033 2 9 0.000000367 -0.000003603 -0.000001016 3 9 0.000000227 -0.000000250 -0.000000780 4 8 -0.000000156 0.000001408 0.000000665 5 7 -0.000000738 -0.000001977 0.000003018 6 7 0.000000345 0.000000187 -0.000001374 7 7 -0.000000877 -0.000000266 0.000004058 8 7 -0.000001197 -0.000002536 0.000005077 9 7 -0.000000417 0.000005316 0.000000746 10 6 0.000000046 -0.000000270 -0.000000109 11 6 0.000000490 -0.000000699 -0.000001926 12 6 -0.000000243 -0.000001848 0.000001317 13 6 0.000000020 -0.000000345 -0.000000167 14 6 0.000000761 0.000000998 -0.000003281 15 6 0.000000529 -0.000001038 -0.000001832 16 6 0.000000204 -0.000001969 -0.000000681 17 6 -0.000000042 0.000001334 0.000000027 18 6 0.000000258 -0.000000675 -0.000001423 19 6 0.000000425 -0.000001966 -0.000000839 20 6 -0.000000046 0.000001397 -0.000000183 21 6 -0.000000697 -0.000003001 0.000003779 22 6 0.000000522 -0.000002397 -0.000001633 23 6 0.000000095 -0.000000280 -0.000000651 24 6 0.000000216 0.000000680 -0.000000843 25 6 -0.000001320 -0.000000500 0.000005341 26 6 0.000000179 -0.000000055 -0.000000888 27 6 0.000000003 0.000002599 -0.000000427 28 6 0.000000069 0.000001144 -0.000000305 29 6 -0.000000322 0.000003761 -0.000000116 30 6 -0.000000208 0.000003064 -0.000000019 31 6 -0.000000077 0.000004394 0.000000286 32 1 0.000000687 -0.000001925 -0.000002541 33 1 -0.000000349 -0.000001681 0.000001746 34 1 -0.000000056 -0.000003371 0.000000754 35 1 0.000000572 0.000002281 -0.000002709 36 1 0.000000789 0.000001348 -0.000003367 37 1 0.000001087 0.000000748 -0.000004625 38 1 -0.000000566 0.000001436 0.000001929 39 1 -0.000000202 0.000002646 0.000000369 40 1 0.000000417 -0.000003277 -0.000001259 41 1 -0.000000117 0.000002702 0.000000040 42 1 -0.000000560 -0.000004515 0.000003046 43 1 0.000000543 -0.000003433 -0.000001635 44 1 -0.000001537 0.000000354 0.000006350 45 1 0.000000383 -0.000001477 -0.000001288 46 1 0.000000008 0.000003078 -0.000000405 47 1 0.000000133 0.000000653 -0.000000515 48 1 -0.000000274 0.000005247 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006350 RMS 0.000001918 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 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 4.87D-11 DEPred=-6.95D-12 R=-7.00D+00 Trust test=-7.00D+00 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.31047214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.160920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742509 -1.573122 2.602401 2 9 0 -3.555974 -0.942292 1.735034 3 9 0 -6.925327 -0.954875 -1.503836 4 8 0 -0.782269 0.312705 -1.216013 5 7 0 -2.180305 1.986195 0.808063 6 7 0 1.562391 -1.045270 0.237844 7 7 0 -1.971451 2.726884 -0.301201 8 7 0 -3.793217 3.458412 0.801934 9 7 0 8.655594 0.780350 -1.744326 10 6 0 -1.502351 -0.185891 -0.116555 11 6 0 -0.864617 -1.548196 0.272398 12 6 0 -1.373820 0.812796 1.053196 13 6 0 -2.968282 -0.396080 -0.486350 14 6 0 -0.773461 -2.475634 -0.936034 15 6 0 0.490716 -1.367146 0.889017 16 6 0 -3.929219 -0.766715 0.446870 17 6 0 -3.407840 -0.222461 -1.795839 18 6 0 2.654881 -0.936526 1.066531 19 6 0 -5.260991 -0.960885 0.140603 20 6 0 -4.735413 -0.407283 -2.156532 21 6 0 -3.275457 2.425724 1.441470 22 6 0 2.395066 -1.185938 2.386780 23 6 0 -5.638968 -0.773580 -1.176867 24 6 0 3.951086 -0.572952 0.484807 25 6 0 -2.963701 3.596886 -0.256552 26 6 0 5.120261 -0.544672 1.252205 27 6 0 4.025850 -0.245119 -0.872705 28 6 0 6.330439 -0.196272 0.684962 29 6 0 5.231520 0.103979 -1.451143 30 6 0 6.392611 0.130780 -0.673665 31 6 0 7.641081 0.489336 -1.264483 32 1 0 -1.520548 -1.988208 1.024427 33 1 0 -0.330074 1.111120 1.134408 34 1 0 -1.696979 0.379132 1.994476 35 1 0 -0.096412 -2.052482 -1.673589 36 1 0 -1.753594 -2.609430 -1.390727 37 1 0 -0.395686 -3.450287 -0.632511 38 1 0 -1.018349 1.250885 -1.305893 39 1 0 -2.679181 0.058534 -2.541323 40 1 0 -5.972366 -1.243689 0.900813 41 1 0 -5.069629 -0.271728 -3.174092 42 1 0 -3.644224 1.973874 2.347043 43 1 0 3.069489 -1.163919 3.225230 44 1 0 -3.084436 4.355399 -1.011546 45 1 0 5.089831 -0.802477 2.301315 46 1 0 3.122195 -0.267661 -1.463145 47 1 0 7.229060 -0.178193 1.284224 48 1 0 5.281162 0.356810 -2.500347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430263 0.000000 3 F 8.720042 4.673647 0.000000 4 O 4.523447 4.239945 6.279074 0.000000 5 N 4.942795 3.365676 6.042351 2.975224 0.000000 6 N 2.557727 5.333840 8.665043 3.074934 4.850020 7 N 5.855471 4.485511 6.288288 2.842410 1.350076 8 N 7.009339 4.504792 5.882499 4.799312 2.183792 9 N 9.330047 12.813892 15.679092 9.464199 11.197564 10 C 3.789001 2.866687 5.650183 1.405675 2.456114 11 C 2.830616 3.122472 6.343442 2.384345 3.809185 12 C 3.545630 2.882193 6.362571 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823411 14 C 3.953886 4.150678 6.362434 2.802374 4.992895 15 C 1.743993 4.155954 7.803423 2.978849 4.287867 16 C 5.207845 1.352592 3.580129 3.719358 3.281414 17 C 6.196306 3.606545 3.604776 2.741574 3.628404 18 C 2.534033 6.246732 9.919049 4.310984 5.655805 19 C 6.517461 2.334446 2.339708 4.849886 4.315253 20 C 7.349439 4.101414 2.349807 4.126779 4.587608 21 C 5.786414 3.392403 5.781420 4.212250 1.339309 22 C 1.710950 5.991579 10.102476 5.032047 5.786950 23 C 7.459583 3.584201 1.339588 4.976854 4.849604 24 C 3.972344 7.619412 11.063315 5.107037 6.651893 25 C 6.974138 4.992128 6.161877 4.057716 2.083613 26 C 4.695259 8.698752 12.363666 6.455002 7.739561 27 C 4.961883 8.048007 10.992287 4.852529 6.805887 28 C 6.066075 9.969974 13.456659 7.379931 8.786984 29 C 6.276553 9.405661 12.202987 6.022002 7.973825 30 C 6.749782 10.292117 13.387879 7.197649 8.895671 31 C 8.172933 11.679928 14.639784 8.425341 10.148677 32 H 2.789932 2.396219 6.055703 3.295273 4.034596 33 H 3.242005 3.870876 7.397704 2.523177 2.072585 34 H 3.183076 2.295503 6.430660 3.338914 2.055196 35 H 4.383796 4.981948 6.918644 2.504772 5.178041 36 H 4.821777 3.974709 5.431130 3.084294 5.112390 37 H 3.909461 4.677898 7.044325 3.827535 5.900462 38 H 5.133264 4.527339 6.308482 0.971594 2.521831 39 H 6.389692 4.478577 4.486996 2.327945 3.896555 40 H 6.934946 2.574046 2.602669 5.817252 4.982016 41 H 8.297135 5.180765 2.588447 4.749431 5.413314 42 H 5.647106 2.981000 5.845723 4.862678 2.124069 43 H 2.443400 6.794599 11.059120 6.061444 6.582268 44 H 7.928019 5.985948 6.572199 4.656732 3.121146 45 H 4.425354 8.665459 12.604223 6.935185 7.928516 46 H 4.888333 7.435147 10.071078 3.955090 6.193121 47 H 6.764523 10.821462 14.447255 8.406756 9.666822 48 H 7.096622 9.885398 12.317140 6.198117 8.323098 6 7 8 9 10 6 N 0.000000 7 N 5.196898 0.000000 8 N 7.020248 2.251859 0.000000 9 N 7.587846 10.899802 12.985697 0.000000 10 C 3.202619 2.956079 4.401435 10.332816 0.000000 11 C 2.478809 4.453135 5.824366 10.006183 1.553662 12 C 3.569109 2.419769 3.593870 10.412315 1.543442 13 C 4.633886 3.283422 4.146964 11.750787 1.526396 14 C 2.979956 5.376280 6.881306 10.008089 2.538849 15 C 1.294650 4.923410 6.453346 8.843724 2.525639 16 C 5.502641 4.074027 4.242201 12.867489 2.558221 17 C 5.432870 3.604968 4.521700 12.105153 2.540123 18 C 1.375531 6.057575 7.807910 6.845227 4.386995 19 C 6.824597 4.961441 4.703393 14.151191 3.846314 20 C 6.767747 4.572170 4.958211 13.449887 3.829258 21 C 6.074643 2.197277 1.320427 12.458191 3.520210 22 C 2.308910 6.449952 7.897884 7.754130 4.738843 23 C 7.344031 5.144970 5.023168 14.389969 4.310597 24 C 2.447436 6.825187 8.736515 5.378927 5.500129 25 C 6.502273 1.320401 1.351911 12.048003 4.057653 26 C 3.733359 7.962947 9.781488 4.820109 6.772091 27 C 2.818189 6.717667 8.812399 4.821393 5.579989 28 C 4.863641 8.856565 10.763773 3.501652 7.873699 29 C 4.199519 7.751438 9.888096 3.502530 6.870965 30 C 5.054203 8.765616 10.816729 2.586377 7.920926 31 C 6.446897 9.916416 11.992859 1.159385 9.239914 32 H 3.318487 4.918607 5.905946 10.903429 2.133195 33 H 3.005873 2.713997 4.196865 9.441332 2.149739 34 H 3.967137 3.295058 3.911309 11.014326 2.193988 35 H 2.723908 5.314278 7.082692 9.199323 2.808056 36 H 4.011807 5.450759 6.766575 10.952937 2.749579 37 H 3.221131 6.383592 7.831409 10.052864 3.485283 38 H 3.783605 2.023953 4.125046 9.695298 1.926942 39 H 5.189710 3.555154 4.896695 11.385664 2.706321 40 H 7.566469 5.763471 5.183457 15.002356 4.704786 41 H 7.498224 5.181108 5.599282 13.839539 4.699082 42 H 6.377522 3.221550 2.147886 13.017270 3.914271 43 H 3.348119 7.279090 8.621777 7.725363 5.746807 44 H 7.233339 2.096517 2.143750 12.294155 4.891555 45 H 4.093861 8.312111 9.965534 5.620250 7.048627 46 H 2.435370 6.021847 8.175397 5.638785 4.817303 47 H 5.827338 9.777650 11.616716 3.482228 8.843063 48 H 4.826259 7.940648 10.142453 3.483926 7.210619 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526027 3.889889 3.056796 0.000000 15 C 1.499975 2.873256 3.846982 2.481471 0.000000 16 C 3.167482 3.064727 1.389845 3.845989 4.482392 17 C 3.535982 3.650479 1.392163 3.571555 4.870061 18 C 3.659461 4.392122 5.858626 4.258246 2.213720 19 C 4.437389 4.369081 2.443070 4.857112 5.814405 20 C 4.710037 4.805336 2.431539 4.633007 6.124470 21 C 4.792799 2.523592 3.431242 5.994649 5.373558 22 C 3.902226 4.469663 6.135492 4.769065 2.429543 23 C 5.049241 5.067668 2.784220 5.160246 6.495631 24 C 4.918049 5.531544 6.989427 5.287754 3.573275 25 C 5.581919 3.463282 3.999576 6.491098 6.155238 26 C 6.147019 6.637425 8.274611 6.576699 4.716043 27 C 5.189021 5.829641 7.006422 5.292693 4.106066 28 C 7.332581 7.778780 9.374333 7.634692 5.959443 29 C 6.546996 7.099623 8.271496 6.555878 5.487784 30 C 7.508752 7.985277 9.377579 7.629864 6.286344 31 C 8.880340 9.313683 10.674645 8.927679 7.694921 32 H 1.090598 2.804992 2.629307 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165109 2.622159 34 H 2.715322 1.085590 2.893383 4.194099 3.009575 35 H 2.152047 4.156554 3.521482 1.086941 2.716864 36 H 2.163905 4.222395 2.681843 1.088718 3.431826 37 H 2.157940 4.687454 3.995972 1.088480 2.727678 38 H 3.217062 2.425609 2.680743 3.752827 3.734835 39 H 3.713658 3.897877 2.124422 3.553974 4.883446 40 H 5.155263 5.039740 3.415726 5.649806 6.464272 41 H 5.584783 5.718842 3.413953 5.321951 6.973251 42 H 4.943212 2.859524 3.755222 6.230409 5.512348 43 H 4.933971 5.326174 7.128821 5.814206 3.485580 44 H 6.436501 4.442904 4.781827 7.211749 7.010091 45 H 6.334671 6.778326 8.536360 6.903484 4.844100 46 H 4.532829 5.264361 6.169646 4.508783 3.696784 47 H 8.270931 8.662850 10.352207 8.616735 6.853836 48 H 7.006266 7.558067 8.525043 6.865004 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615376 6.742377 0.000000 19 C 1.380260 2.780153 7.969880 0.000000 20 C 2.748971 1.388059 8.079894 2.420648 0.000000 21 C 3.407095 4.184564 6.827461 4.135663 4.806559 22 C 6.628392 7.217778 1.368491 7.981928 8.490684 23 C 2.357925 2.380082 8.593447 1.383357 1.382146 24 C 7.882778 7.712197 1.466539 9.226665 9.080715 25 C 4.524163 4.141748 7.339676 5.119429 4.773077 26 C 9.087957 9.062169 2.503222 10.448890 10.429414 27 C 8.080623 7.490824 2.473507 9.369340 8.856311 28 C 10.278263 10.049336 3.768726 11.629369 11.426798 29 C 9.395728 8.652394 3.749720 10.665851 10.004935 30 C 10.421194 9.870811 4.258879 11.732912 11.239276 31 C 11.763428 11.084568 5.685850 13.059130 12.440952 32 H 2.761759 3.825394 4.306044 3.978374 4.790948 33 H 4.117380 4.453923 3.620418 5.440110 5.704634 34 H 2.948041 4.201839 4.640122 4.234935 5.203979 35 H 4.565079 3.785430 4.040202 5.581734 4.945730 36 H 3.392006 2.932281 5.317084 4.167075 3.785123 37 H 4.566451 4.565662 4.302522 5.519604 5.515047 38 H 3.951715 2.849642 4.889355 4.998428 4.158085 39 H 3.342594 1.079652 6.516056 3.859753 2.143161 40 H 2.146629 3.858968 8.634304 1.078866 3.402497 41 H 3.828435 2.159525 8.837019 3.390982 1.079585 42 H 3.347045 4.695023 7.056122 4.011872 5.209874 43 H 7.540489 8.249441 2.209884 8.885553 9.510645 44 H 5.392280 4.655803 8.078529 5.858985 5.169126 45 H 9.207797 9.451641 2.733430 10.575127 10.796482 46 H 7.322544 6.538661 2.658011 8.563316 7.889378 47 H 11.205120 11.073951 4.641720 12.566696 12.451502 48 H 9.735477 8.736741 4.614400 10.947508 10.051559 21 22 23 24 25 21 C 0.000000 22 C 6.789149 0.000000 23 C 4.762081 8.798598 0.000000 24 C 7.882270 2.532677 9.735017 0.000000 25 C 2.086167 7.653692 5.206247 8.108727 0.000000 26 C 8.907702 3.020790 11.032398 1.398810 9.207568 27 C 8.111590 3.764152 9.684033 1.398536 7.999655 28 C 9.986011 4.400317 12.127094 2.417286 10.082438 29 C 9.280429 4.943583 10.909301 2.417778 8.988276 30 C 10.159336 5.203887 12.076008 2.792551 9.986414 31 C 11.412388 6.607491 13.340252 4.219542 11.096585 32 H 4.768272 4.222757 4.825184 5.677404 5.909050 33 H 3.240023 3.777738 6.089207 4.646118 3.879406 34 H 2.643094 4.398657 5.188973 5.923361 4.126216 35 H 6.313813 4.841999 5.709838 4.819743 6.491895 36 H 5.974126 5.788547 4.302582 6.340997 6.424102 37 H 6.864545 4.693793 5.912114 5.331218 7.509907 38 H 3.744701 5.587964 5.046308 5.588227 3.223234 39 H 4.671378 7.182124 3.363702 7.315510 4.221500 40 H 4.585871 8.498550 2.156133 9.954790 5.815731 41 H 5.639034 9.353114 2.136565 9.739178 5.283289 42 H 1.077135 6.816084 4.893409 8.224535 3.142609 43 H 7.505044 1.076258 9.765657 2.938771 8.437267 44 H 3.126886 8.501763 5.732311 8.719305 1.077002 45 H 9.007701 2.723253 11.278551 2.156183 9.526619 46 H 7.524696 4.024161 8.780426 2.138874 7.309495 47 H 10.823585 5.059514 13.114785 3.397059 10.978051 48 H 9.645416 5.881635 11.057966 3.397750 9.138407 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115554 8.060042 7.489734 8.366105 33 H 5.697515 4.984171 6.802479 6.215363 7.030270 34 H 6.919476 6.431267 8.153856 7.742874 8.521862 35 H 6.168261 4.571763 7.093144 5.752101 6.919097 36 H 7.648412 6.265803 8.688119 7.493868 8.624592 37 H 6.513096 5.466331 7.587167 6.705849 7.675070 38 H 6.888427 5.279169 7.749998 6.355892 7.521747 39 H 8.694022 6.916208 9.573250 7.985597 9.262332 40 H 11.120184 10.203276 12.349198 11.527140 12.540367 41 H 11.113076 9.382155 12.035761 10.450999 11.738701 42 H 9.184658 8.609340 10.342435 9.833695 10.642355 43 H 2.912381 4.307191 4.245363 5.305696 5.284011 44 H 9.821014 8.469959 10.594136 9.350023 10.381522 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762826 0.000000 33 H 8.347491 3.321921 0.000000 34 H 9.891023 2.564453 1.773120 0.000000 35 H 8.154570 3.051489 4.236487 4.682869 0.000000 36 H 9.893342 2.504636 4.716483 4.516006 1.771004 37 H 8.972716 2.479604 4.892110 4.822746 1.768408 38 H 8.692952 4.021730 2.539355 3.480364 3.449260 39 H 10.407869 4.271553 4.487454 4.651987 3.446744 40 H 13.893085 4.515338 6.118427 4.701976 6.465951 41 H 12.875868 5.759327 6.552772 6.205843 5.491401 42 H 11.941737 4.685872 3.632962 2.541508 6.705519 43 H 6.617419 5.156687 4.593950 5.158971 5.900077 44 H 11.403821 6.843411 4.766232 5.174157 7.101233 45 H 4.570839 6.836191 5.865058 6.895734 6.652781 46 H 4.586158 5.541061 4.535028 5.966399 3.686367 47 H 2.666694 8.938640 7.669764 8.971580 8.119369 48 H 2.667235 8.011641 6.728031 8.300505 5.950338 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930625 4.789798 0.000000 39 H 3.049364 4.601059 2.388797 0.000000 40 H 4.991437 6.190277 5.969483 4.938538 0.000000 41 H 4.431854 6.197469 4.713956 2.494737 4.285381 42 H 6.209032 6.989439 4.556520 5.338161 4.226646 43 H 6.830717 5.667193 6.562986 8.233757 9.336189 44 H 7.100969 8.264489 3.740770 4.579028 6.583846 45 H 7.983027 6.760853 7.384993 9.195110 11.159224 46 H 5.409477 4.816071 4.413028 5.909724 9.447326 47 H 9.682683 8.515704 8.761891 10.623751 13.249903 48 H 7.714767 7.085859 6.473788 7.966035 11.864712 41 42 43 44 45 41 H 0.000000 42 H 6.128412 0.000000 43 H 10.391948 7.462633 0.000000 44 H 5.479772 4.155134 9.288915 0.000000 45 H 11.553199 9.164820 2.250787 10.217503 0.000000 46 H 8.368592 8.082476 4.773564 7.752347 4.281213 47 H 13.082166 11.135047 4.694805 11.497487 2.449593 48 H 10.391721 10.284678 6.323476 9.390872 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897532 0.0621763 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1204035880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0805810012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2382 894. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000663 -0.000003324 -0.000002205 2 9 0.000000354 -0.000003615 -0.000000885 3 9 0.000000246 -0.000000247 -0.000000760 4 8 -0.000000265 0.000001493 0.000000623 5 7 -0.000000399 -0.000001771 0.000002737 6 7 0.000000430 0.000000228 -0.000001456 7 7 -0.000001160 -0.000000298 0.000003995 8 7 -0.000001078 -0.000002089 0.000005161 9 7 -0.000000381 0.000005367 0.000000717 10 6 0.000000091 -0.000000391 -0.000000036 11 6 0.000000481 -0.000000595 -0.000001999 12 6 -0.000000230 -0.000001873 0.000001465 13 6 0.000000122 -0.000000259 -0.000000387 14 6 0.000000743 0.000000992 -0.000003257 15 6 0.000000341 -0.000001159 -0.000001634 16 6 0.000000212 -0.000001968 -0.000000603 17 6 -0.000000110 0.000001323 -0.000000009 18 6 0.000000369 -0.000000530 -0.000001155 19 6 0.000000252 -0.000001967 -0.000000892 20 6 -0.000000004 0.000001366 -0.000000093 21 6 -0.000000892 -0.000003281 0.000003798 22 6 0.000000552 -0.000002607 -0.000001656 23 6 0.000000160 -0.000000230 -0.000000778 24 6 0.000000224 0.000000645 -0.000000847 25 6 -0.000001169 -0.000000869 0.000005298 26 6 0.000000235 -0.000000008 -0.000000963 27 6 0.000000003 0.000002568 -0.000000446 28 6 0.000000039 0.000001200 -0.000000566 29 6 -0.000000049 0.000003776 0.000000043 30 6 -0.000000066 0.000003111 -0.000000045 31 6 -0.000000428 0.000004253 0.000000479 32 1 0.000000684 -0.000001950 -0.000002509 33 1 -0.000000371 -0.000001677 0.000001702 34 1 -0.000000040 -0.000003381 0.000000744 35 1 0.000000570 0.000002303 -0.000002709 36 1 0.000000767 0.000001336 -0.000003383 37 1 0.000001094 0.000000745 -0.000004627 38 1 -0.000000530 0.000001452 0.000001938 39 1 -0.000000211 0.000002596 0.000000395 40 1 0.000000425 -0.000003264 -0.000001229 41 1 -0.000000116 0.000002687 0.000000070 42 1 -0.000000623 -0.000004529 0.000003174 43 1 0.000000527 -0.000003442 -0.000001696 44 1 -0.000001572 0.000000358 0.000006366 45 1 0.000000366 -0.000001477 -0.000001252 46 1 -0.000000036 0.000003082 -0.000000427 47 1 0.000000082 0.000000662 -0.000000523 48 1 -0.000000302 0.000005257 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006366 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000053 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= -7.28D-12 DEPred=-7.16D-12 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.70942041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 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2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 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0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 -0.00000 -0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.841317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742501 -1.573186 2.602385 2 9 0 -3.555963 -0.942254 1.735047 3 9 0 -6.925347 -0.954846 -1.503791 4 8 0 -0.782274 0.312671 -1.216045 5 7 0 -2.180268 1.986191 0.808036 6 7 0 1.562382 -1.045281 0.237839 7 7 0 -1.971437 2.726860 -0.301245 8 7 0 -3.793153 3.458439 0.801937 9 7 0 8.655572 0.780438 -1.744286 10 6 0 -1.502347 -0.185908 -0.116574 11 6 0 -0.864624 -1.548216 0.272384 12 6 0 -1.373791 0.812787 1.053167 13 6 0 -2.968286 -0.396085 -0.486352 14 6 0 -0.773475 -2.475660 -0.936045 15 6 0 0.490709 -1.367176 0.889005 16 6 0 -3.929218 -0.766692 0.446884 17 6 0 -3.407853 -0.222483 -1.795840 18 6 0 2.654872 -0.936550 1.066529 19 6 0 -5.260996 -0.960849 0.140633 20 6 0 -4.735432 -0.407295 -2.156517 21 6 0 -3.275394 2.425748 1.441470 22 6 0 2.395058 -1.185992 2.386773 23 6 0 -5.638982 -0.773563 -1.176837 24 6 0 3.951075 -0.572954 0.484814 25 6 0 -2.963669 3.596881 -0.256578 26 6 0 5.120248 -0.544674 1.252214 27 6 0 4.025839 -0.245099 -0.872693 28 6 0 6.330423 -0.196251 0.684980 29 6 0 5.231506 0.104022 -1.451122 30 6 0 6.392595 0.130823 -0.673641 31 6 0 7.641062 0.489403 -1.264449 32 1 0 -1.520560 -1.988220 1.024414 33 1 0 -0.330041 1.111101 1.134361 34 1 0 -1.696941 0.379133 1.994455 35 1 0 -0.096419 -2.052516 -1.673599 36 1 0 -1.753607 -2.609447 -1.390741 37 1 0 -0.395711 -3.450315 -0.632517 38 1 0 -1.018352 1.250851 -1.305934 39 1 0 -2.679198 0.058490 -2.541335 40 1 0 -5.972367 -1.243631 0.900855 41 1 0 -5.069656 -0.271754 -3.174076 42 1 0 -3.644141 1.973918 2.347061 43 1 0 3.069481 -1.163989 3.225223 44 1 0 -3.084414 4.355384 -1.011579 45 1 0 5.089818 -0.802495 2.301321 46 1 0 3.122185 -0.267641 -1.463135 47 1 0 7.229042 -0.178172 1.284245 48 1 0 5.281148 0.356870 -2.500322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430254 0.000000 3 F 8.720030 4.673647 0.000000 4 O 4.523472 4.239945 6.279072 0.000000 5 N 4.942817 3.365662 6.042352 2.975224 0.000000 6 N 2.557727 5.333827 8.665045 3.074935 4.849988 7 N 5.855503 4.485488 6.288267 2.842406 1.350076 8 N 7.009352 4.504781 5.882525 4.799322 2.183792 9 N 9.330047 12.813860 15.679097 9.464184 11.197483 10 C 3.789014 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122480 6.343442 2.384346 3.809184 12 C 3.545651 2.882188 6.362573 2.397776 1.444774 13 C 4.969487 2.361838 4.123801 2.411107 2.823411 14 C 3.953875 4.150700 6.362448 2.802369 4.992895 15 C 1.743992 4.155947 7.803421 2.978860 4.287860 16 C 5.207838 1.352592 3.580129 3.719357 3.281406 17 C 6.196307 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246713 9.919047 4.310994 5.655778 19 C 6.517450 2.334446 2.339707 4.849885 4.315247 20 C 7.349436 4.101414 2.349807 4.126778 4.587615 21 C 5.786422 3.392395 5.781448 4.212259 1.339309 22 C 1.710950 5.991561 10.102468 5.032069 5.786948 23 C 7.459574 3.584201 1.339588 4.976852 4.849605 24 C 3.972344 7.619389 11.063315 5.107038 6.651847 25 C 6.974164 4.992107 6.161871 4.057720 2.083613 26 C 4.695259 8.698726 12.363663 6.455006 7.739516 27 C 4.961883 8.047984 10.992293 4.852519 6.805826 28 C 6.066075 9.969945 13.456658 7.379930 8.786926 29 C 6.276552 9.405636 12.202994 6.021989 7.973754 30 C 6.749781 10.292088 13.387883 7.197639 8.895603 31 C 8.172932 11.679897 14.639789 8.425329 10.148601 32 H 2.789927 2.396228 6.055692 3.295273 4.034598 33 H 3.242043 3.870874 7.397705 2.523175 2.072586 34 H 3.183082 2.295500 6.430665 3.338914 2.055196 35 H 4.383786 4.981967 6.918669 2.504769 5.178040 36 H 4.821768 3.974741 5.431149 3.084280 5.112392 37 H 3.909441 4.677919 7.044334 3.827533 5.900461 38 H 5.133298 4.527333 6.308473 0.971594 2.521833 39 H 6.389699 4.478577 4.486996 2.327944 3.896569 40 H 6.934932 2.574046 2.602669 5.817251 4.982006 41 H 8.297132 5.180765 2.588447 4.749430 5.413325 42 H 5.647103 2.981005 5.845770 4.862689 2.124070 43 H 2.443400 6.794579 11.059109 6.061468 6.582271 44 H 7.928049 5.985924 6.572183 4.656735 3.121146 45 H 4.425355 8.665433 12.604217 6.935195 7.928482 46 H 4.888332 7.435128 10.071087 3.955074 6.193059 47 H 6.764523 10.821431 14.447252 8.406756 9.666766 48 H 7.096622 9.885374 12.317151 6.198097 8.323020 6 7 8 9 10 6 N 0.000000 7 N 5.196878 0.000000 8 N 7.020218 2.251859 0.000000 9 N 7.587846 10.899735 12.985595 0.000000 10 C 3.202608 2.956072 4.401444 10.332792 0.000000 11 C 2.478810 4.453129 5.824371 10.006184 1.553662 12 C 3.569075 2.419770 3.593870 10.412248 1.543442 13 C 4.633882 3.283406 4.146980 11.750773 1.526396 14 C 2.979969 5.376271 6.881320 10.008114 2.538849 15 C 1.294650 4.923412 6.453341 8.843724 2.525640 16 C 5.502635 4.074004 4.242206 12.867470 2.558222 17 C 5.432871 3.604959 4.521735 12.105153 2.540123 18 C 1.375531 6.057566 7.807878 6.845226 4.386989 19 C 6.824593 4.961416 4.703402 14.151179 3.846314 20 C 6.767750 4.572158 4.958249 13.449893 3.829258 21 C 6.074607 2.197278 1.320427 12.458091 3.520219 22 C 2.308910 6.449971 7.897873 7.754130 4.738848 23 C 7.344031 5.144950 5.023193 14.389969 4.310597 24 C 2.447436 6.825160 8.736462 5.378926 5.500117 25 C 6.502251 1.320401 1.351911 12.047920 4.057654 26 C 3.733359 7.962924 9.781430 4.820109 6.772079 27 C 2.818189 6.717619 8.812333 4.821393 5.579970 28 C 4.863641 8.856529 10.763700 3.501653 7.873684 29 C 4.199519 7.751379 9.888016 3.502529 6.870943 30 C 5.054203 8.765564 10.816645 2.586377 7.920906 31 C 6.446896 9.916355 11.992764 1.159385 9.239892 32 H 3.318489 4.918601 5.905952 10.903432 2.133194 33 H 3.005829 2.714004 4.196861 9.441249 2.149738 34 H 3.967096 3.295058 3.911307 11.014253 2.193988 35 H 2.723919 5.314272 7.082707 9.199346 2.808058 36 H 4.011817 5.450745 6.766596 10.952960 2.749577 37 H 3.221154 6.383584 7.831421 10.052911 3.485283 38 H 3.783603 2.023949 4.125055 9.695269 1.926941 39 H 5.189713 3.555155 4.896735 11.385671 2.706321 40 H 7.566465 5.763444 5.183456 15.002341 4.704787 41 H 7.498229 5.181100 5.599328 13.839555 4.699082 42 H 6.377481 3.221551 2.147887 13.017160 3.914285 43 H 3.348119 7.279116 8.621769 7.725363 5.746814 44 H 7.233322 2.096517 2.143750 12.294078 4.891554 45 H 4.093862 8.312101 9.965485 5.620250 7.048620 46 H 2.435369 6.021794 8.175336 5.638784 4.817282 47 H 5.827338 9.777617 11.616641 3.482229 8.843049 48 H 4.826259 7.940578 10.142366 3.483925 7.210594 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056804 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167486 3.064725 1.389845 3.846008 4.482388 17 C 3.535977 3.650484 1.392163 3.571555 4.870062 18 C 3.659461 4.392094 5.858621 4.258254 2.213720 19 C 4.437392 4.369081 2.443070 4.857132 5.814402 20 C 4.710034 4.805341 2.431540 4.633011 6.124469 21 C 4.792804 2.523592 3.431261 5.994663 5.373548 22 C 3.902226 4.469658 6.135491 4.769062 2.429543 23 C 5.049240 5.067670 2.784220 5.160260 6.495629 24 C 4.918050 5.531501 6.989420 5.287769 3.573275 25 C 5.581919 3.463282 3.999575 6.491100 6.155238 26 C 6.147020 6.637384 8.274603 6.576713 4.716043 27 C 5.189021 5.829585 7.006414 5.292714 4.106066 28 C 7.332582 7.778730 9.374323 7.634710 5.959443 29 C 6.546997 7.099561 8.271486 6.555902 5.487784 30 C 7.508753 7.985217 9.377569 7.629886 6.286344 31 C 8.880341 9.313619 10.674633 8.927703 7.694921 32 H 1.090598 2.804997 2.629300 2.153865 2.109320 33 H 2.846182 1.088576 3.443640 4.165101 2.622153 34 H 2.715319 1.085590 2.893386 4.194099 3.009556 35 H 2.152047 4.156548 3.521497 1.086941 2.716864 36 H 2.163905 4.222396 2.681853 1.088718 3.431827 37 H 2.157940 4.687453 3.995977 1.088480 2.727680 38 H 3.217064 2.425612 2.680737 3.752821 3.734848 39 H 3.713650 3.897884 2.124422 3.553963 4.883448 40 H 5.155268 5.039738 3.415726 5.649830 6.464268 41 H 5.584777 5.718848 3.413953 5.321951 6.973251 42 H 4.943220 2.859524 3.755252 6.230429 5.512333 43 H 4.933971 5.326175 7.128821 5.814201 3.485580 44 H 6.436500 4.442904 4.781821 7.211748 7.010094 45 H 6.334672 6.778294 8.536353 6.903493 4.844100 46 H 4.532830 5.264304 6.169638 4.508806 3.696783 47 H 8.270932 8.662802 10.352197 8.616752 6.853837 48 H 7.006267 7.558000 8.525032 6.865031 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615365 6.742380 0.000000 19 C 1.380260 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407105 4.184597 6.827422 4.135678 4.806595 22 C 6.628382 7.217782 1.368491 7.981917 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882765 7.712200 1.466539 9.226656 9.080720 25 C 4.524148 4.141759 7.339661 5.119413 4.773085 26 C 9.087942 9.062171 2.503222 10.448877 10.429417 27 C 8.080611 7.490827 2.473507 9.369334 8.856319 28 C 10.278246 10.049338 3.768726 11.629356 11.426802 29 C 9.395714 8.652397 3.749720 10.665844 10.004943 30 C 10.421177 9.870813 4.258879 11.732901 11.239283 31 C 11.763410 11.084570 5.685850 13.059119 12.440959 32 H 2.761758 3.825380 4.306044 3.978369 4.790934 33 H 4.117379 4.453925 3.620385 5.440109 5.704636 34 H 2.948042 4.201845 4.640081 4.234937 5.203986 35 H 4.565101 3.785441 4.040208 5.581759 4.945747 36 H 3.392034 2.932274 5.317091 4.167104 3.785124 37 H 4.566466 4.565657 4.302538 5.519620 5.515046 38 H 3.951707 2.849638 4.889364 4.998420 4.158079 39 H 3.342594 1.079652 6.516064 3.859752 2.143161 40 H 2.146629 3.858968 8.634293 1.078866 3.402497 41 H 3.828435 2.159525 8.837026 3.390982 1.079585 42 H 3.347071 4.695065 7.056072 4.011907 5.209924 43 H 7.540477 8.249446 2.209884 8.885539 9.510645 44 H 5.392261 4.655808 8.078521 5.858962 5.169126 45 H 9.207781 9.451643 2.733431 10.575112 10.796483 46 H 7.322534 6.538664 2.658011 8.563313 7.889387 47 H 11.205101 11.073953 4.641720 12.566681 12.451505 48 H 9.735464 8.736744 4.614400 10.947503 10.051569 21 22 23 24 25 21 C 0.000000 22 C 6.789130 0.000000 23 C 4.762108 8.798592 0.000000 24 C 7.882211 2.532677 9.735015 0.000000 25 C 2.086167 7.653701 5.206242 8.108691 0.000000 26 C 8.907638 3.020790 11.032394 1.398810 9.207532 27 C 8.111521 3.764152 9.684036 1.398536 7.999602 28 C 9.985934 4.400317 12.127091 2.417286 10.082388 29 C 9.280348 4.943583 10.909304 2.417778 8.988209 30 C 10.159251 5.203887 12.076008 2.792551 9.986350 31 C 11.412293 6.607491 13.340253 4.219542 11.096510 32 H 4.768280 4.222754 4.825174 5.677405 5.909049 33 H 3.240018 3.777743 6.089208 4.646064 3.879408 34 H 2.643092 4.398635 5.188978 5.923308 4.126215 35 H 6.313825 4.841997 5.709861 4.819756 6.491900 36 H 5.974148 5.788545 4.302600 6.341010 6.424102 37 H 6.864556 4.693789 5.912122 5.331245 7.509908 38 H 3.744709 5.587992 5.046300 5.588224 3.223238 39 H 4.671413 7.182134 3.363702 7.315519 4.221523 40 H 4.585878 8.498534 2.156133 9.954778 5.815709 41 H 5.639074 9.353118 2.136565 9.739188 5.283305 42 H 1.077135 6.816050 4.893454 8.224465 3.142609 43 H 7.505027 1.076257 9.765649 2.938771 8.437282 44 H 3.126886 8.501780 5.732297 8.719278 1.077002 45 H 9.007645 2.723253 11.278545 2.156183 9.526595 46 H 7.524632 4.024161 8.780431 2.138874 7.309441 47 H 10.823506 5.059513 13.114780 3.397059 10.978002 48 H 9.645330 5.881635 11.057972 3.397750 9.138330 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115556 8.060044 7.489736 8.366107 33 H 5.697467 4.984098 6.802419 6.215283 7.030196 34 H 6.919423 6.431207 8.153795 7.742808 8.521795 35 H 6.168272 4.571784 7.093160 5.752124 6.919117 36 H 7.648423 6.265821 8.688135 7.493889 8.624611 37 H 6.513122 5.466369 7.587200 6.705893 7.675111 38 H 6.888428 5.279150 7.749990 6.355866 7.521728 39 H 8.694031 6.916216 9.573259 7.985604 9.262340 40 H 11.120167 10.203267 12.349181 11.527131 12.540353 41 H 11.113085 9.382169 12.035773 10.451015 11.738715 42 H 9.184580 8.609265 10.342344 9.833607 10.642261 43 H 2.912381 4.307191 4.245362 5.305696 5.284011 44 H 9.820988 8.469913 10.594095 9.349963 10.381465 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347412 3.321929 0.000000 34 H 9.890952 2.564460 1.773120 0.000000 35 H 8.154592 3.051489 4.236472 4.682864 0.000000 36 H 9.893363 2.504637 4.716477 4.516013 1.771004 37 H 8.972761 2.479603 4.892105 4.822744 1.768409 38 H 8.692927 4.021730 2.539358 3.480365 3.449257 39 H 10.407876 4.271537 4.487457 4.651993 3.446746 40 H 13.893071 4.515337 6.118426 4.701978 6.465979 41 H 12.875884 5.759310 6.552775 6.205850 5.491415 42 H 11.941633 4.685886 3.632954 2.541506 6.705536 43 H 6.617418 5.156684 4.593963 5.158953 5.900072 44 H 11.403753 6.843407 4.766235 5.174156 7.101238 45 H 4.570839 6.836193 5.865025 6.895688 6.652788 46 H 4.586158 5.541062 4.534951 5.966341 3.686392 47 H 2.666694 8.938642 7.669708 8.971520 8.119383 48 H 2.667234 8.011644 6.727944 8.300437 5.950365 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930610 4.789795 0.000000 39 H 3.049339 4.601045 2.388797 0.000000 40 H 4.991473 6.190298 5.969474 4.938538 0.000000 41 H 4.431847 6.197463 4.713952 2.494737 4.285381 42 H 6.209067 6.989456 4.556530 5.338202 4.226673 43 H 6.830714 5.667186 6.563019 8.233769 9.336169 44 H 7.100964 8.264488 3.740773 4.579046 6.583817 45 H 7.983036 6.760871 7.385003 9.195120 11.159205 46 H 5.409496 4.816112 4.413001 5.909730 9.447321 47 H 9.682697 8.515735 8.761886 10.623760 13.249883 48 H 7.714790 7.085907 6.473753 7.966042 11.864705 41 42 43 44 45 41 H 0.000000 42 H 6.128465 0.000000 43 H 10.391952 7.462597 0.000000 44 H 5.479780 4.155135 9.288939 0.000000 45 H 11.553206 9.164748 2.250786 10.217490 0.000000 46 H 8.368607 8.082410 4.773565 7.752298 4.281213 47 H 13.082177 11.134953 4.694804 11.497448 2.449593 48 H 10.391740 10.284588 6.323476 9.390798 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212812084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814586336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000002 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2219 2027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000722 -0.000003424 -0.000001965 2 9 0.000000443 -0.000003601 -0.000000992 3 9 0.000000190 -0.000000250 -0.000000805 4 8 -0.000000141 0.000001297 0.000000607 5 7 -0.000000823 -0.000001968 0.000003128 6 7 0.000000260 0.000000180 -0.000001490 7 7 -0.000000876 -0.000000117 0.000004158 8 7 -0.000001361 -0.000002630 0.000005057 9 7 -0.000000331 0.000005318 0.000000722 10 6 0.000000025 -0.000000281 0.000000001 11 6 0.000000533 -0.000000782 -0.000001976 12 6 -0.000000294 -0.000002020 0.000001268 13 6 0.000000080 -0.000000395 -0.000000107 14 6 0.000000761 0.000001101 -0.000003237 15 6 0.000000470 -0.000000961 -0.000001844 16 6 0.000000243 -0.000001941 -0.000000817 17 6 -0.000000085 0.000001360 -0.000000016 18 6 0.000000385 -0.000000679 -0.000001339 19 6 0.000000291 -0.000001979 -0.000000927 20 6 -0.000000009 0.000001418 -0.000000179 21 6 -0.000000647 -0.000002913 0.000003735 22 6 0.000000386 -0.000002385 -0.000001636 23 6 0.000000157 -0.000000313 -0.000000478 24 6 0.000000144 0.000000664 -0.000000928 25 6 -0.000001202 -0.000000519 0.000005292 26 6 0.000000198 -0.000000019 -0.000000840 27 6 -0.000000003 0.000002552 -0.000000390 28 6 0.000000162 0.000001187 -0.000000476 29 6 -0.000000204 0.000003794 -0.000000089 30 6 -0.000000106 0.000003070 -0.000000004 31 6 -0.000000308 0.000004358 0.000000367 32 1 0.000000698 -0.000001919 -0.000002559 33 1 -0.000000329 -0.000001705 0.000001701 34 1 -0.000000048 -0.000003289 0.000000761 35 1 0.000000557 0.000002267 -0.000002702 36 1 0.000000763 0.000001336 -0.000003388 37 1 0.000001093 0.000000731 -0.000004622 38 1 -0.000000549 0.000001486 0.000001949 39 1 -0.000000187 0.000002639 0.000000360 40 1 0.000000452 -0.000003269 -0.000001263 41 1 -0.000000119 0.000002694 0.000000030 42 1 -0.000000504 -0.000004467 0.000003033 43 1 0.000000538 -0.000003459 -0.000001623 44 1 -0.000001564 0.000000362 0.000006358 45 1 0.000000368 -0.000001486 -0.000001274 46 1 -0.000000021 0.000003079 -0.000000405 47 1 0.000000087 0.000000643 -0.000000517 48 1 -0.000000298 0.000005231 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006358 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000048 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= 6.37D-12 DEPred=-1.84D-11 R=-3.46D-01 Trust test=-3.46D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-4.45235033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 -0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 -0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92431 0.00000 0.00000 0.00000 0.00000 1.92432 A58 2.10796 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09199 A78 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A79 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A80 2.09160 0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 -0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D5 -2.88294 -0.00000 0.00000 0.00001 0.00001 -2.88293 D6 -0.80604 0.00000 0.00000 0.00001 0.00001 -0.80603 D7 1.31713 0.00000 0.00000 0.00001 0.00001 1.31714 D8 3.02620 -0.00000 0.00000 -0.00001 -0.00001 3.02620 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01321 -0.00000 0.00000 -0.00001 -0.00001 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.530465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742507 -1.573132 2.602398 2 9 0 -3.555972 -0.942288 1.735036 3 9 0 -6.925330 -0.954871 -1.503829 4 8 0 -0.782270 0.312701 -1.216017 5 7 0 -2.180300 1.986195 0.808061 6 7 0 1.562390 -1.045271 0.237842 7 7 0 -1.971449 2.726882 -0.301205 8 7 0 -3.793210 3.458414 0.801935 9 7 0 8.655592 0.780359 -1.744319 10 6 0 -1.502350 -0.185892 -0.116558 11 6 0 -0.864618 -1.548198 0.272395 12 6 0 -1.373816 0.812795 1.053192 13 6 0 -2.968283 -0.396080 -0.486350 14 6 0 -0.773463 -2.475636 -0.936038 15 6 0 0.490715 -1.367150 0.889014 16 6 0 -3.929219 -0.766713 0.446872 17 6 0 -3.407843 -0.222463 -1.795839 18 6 0 2.654880 -0.936529 1.066531 19 6 0 -5.260992 -0.960880 0.140608 20 6 0 -4.735417 -0.407284 -2.156529 21 6 0 -3.275450 2.425726 1.441470 22 6 0 2.395064 -1.185945 2.386778 23 6 0 -5.638970 -0.773578 -1.176862 24 6 0 3.951085 -0.572952 0.484808 25 6 0 -2.963698 3.596886 -0.256554 26 6 0 5.120258 -0.544667 1.252207 27 6 0 4.025850 -0.245122 -0.872705 28 6 0 6.330437 -0.196264 0.684966 29 6 0 5.231520 0.103979 -1.451141 30 6 0 6.392610 0.130785 -0.673661 31 6 0 7.641079 0.489343 -1.264477 32 1 0 -1.520550 -1.988210 1.024424 33 1 0 -0.330070 1.111118 1.134401 34 1 0 -1.696974 0.379132 1.994474 35 1 0 -0.096412 -2.052485 -1.673591 36 1 0 -1.753595 -2.609430 -1.390732 37 1 0 -0.395690 -3.450290 -0.632514 38 1 0 -1.018350 1.250881 -1.305898 39 1 0 -2.679185 0.058530 -2.541325 40 1 0 -5.972366 -1.243682 0.900820 41 1 0 -5.069634 -0.271730 -3.174089 42 1 0 -3.644214 1.973877 2.347045 43 1 0 3.069487 -1.163930 3.225229 44 1 0 -3.084434 4.355397 -1.011548 45 1 0 5.089828 -0.802470 2.301319 46 1 0 3.122196 -0.267667 -1.463146 47 1 0 7.229056 -0.178182 1.284229 48 1 0 5.281163 0.356808 -2.500345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430260 0.000000 3 F 8.720039 4.673647 0.000000 4 O 4.523451 4.239945 6.279074 0.000000 5 N 4.942798 3.365675 6.042352 2.975224 0.000000 6 N 2.557727 5.333837 8.665044 3.074935 4.850016 7 N 5.855475 4.485509 6.288287 2.842410 1.350076 8 N 7.009341 4.504790 5.882500 4.799312 2.183792 9 N 9.330047 12.813887 15.679094 9.464198 11.197555 10 C 3.789003 2.866687 5.650183 1.405675 2.456114 11 C 2.830616 3.122472 6.343441 2.384345 3.809185 12 C 3.545633 2.882192 6.362571 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823411 14 C 3.953885 4.150680 6.362436 2.802373 4.992895 15 C 1.743993 4.155951 7.803422 2.978850 4.287866 16 C 5.207843 1.352592 3.580129 3.719357 3.281413 17 C 6.196306 3.606545 3.604776 2.741574 3.628405 18 C 2.534033 6.246728 9.919048 4.310986 5.655801 19 C 6.517459 2.334446 2.339707 4.849886 4.315253 20 C 7.349438 4.101414 2.349807 4.126780 4.587609 21 C 5.786415 3.392401 5.781423 4.212251 1.339309 22 C 1.710950 5.991575 10.102474 5.032051 5.786949 23 C 7.459581 3.584201 1.339588 4.976854 4.849605 24 C 3.972344 7.619408 11.063315 5.107038 6.651887 25 C 6.974142 4.992125 6.161876 4.057717 2.083613 26 C 4.695259 8.698747 12.363665 6.455002 7.739553 27 C 4.961884 8.048004 10.992289 4.852530 6.805883 28 C 6.066075 9.969968 13.456659 7.379931 8.786974 29 C 6.276553 9.405658 12.202989 6.022003 7.973819 30 C 6.749781 10.292112 13.387881 7.197648 8.895663 31 C 8.172932 11.679923 14.639786 8.425341 10.148668 32 H 2.789932 2.396219 6.055700 3.295273 4.034597 33 H 3.242011 3.870876 7.397704 2.523177 2.072585 34 H 3.183076 2.295502 6.430661 3.338914 2.055196 35 H 4.383794 4.981951 6.918649 2.504771 5.178042 36 H 4.821777 3.974714 5.431133 3.084291 5.112390 37 H 3.909459 4.677900 7.044325 3.827535 5.900462 38 H 5.133269 4.527338 6.308481 0.971594 2.521831 39 H 6.389694 4.478577 4.486996 2.327945 3.896557 40 H 6.934942 2.574046 2.602669 5.817252 4.982015 41 H 8.297134 5.180765 2.588447 4.749431 5.413316 42 H 5.647106 2.981000 5.845727 4.862679 2.124069 43 H 2.443399 6.794594 11.059117 6.061447 6.582268 44 H 7.928023 5.985945 6.572197 4.656732 3.121146 45 H 4.425354 8.665453 12.604221 6.935185 7.928507 46 H 4.888333 7.435146 10.071082 3.955092 6.193120 47 H 6.764522 10.821455 14.447254 8.406755 9.666811 48 H 7.096623 9.885396 12.317144 6.198118 8.323093 6 7 8 9 10 6 N 0.000000 7 N 5.196896 0.000000 8 N 7.020244 2.251859 0.000000 9 N 7.587846 10.899795 12.985687 0.000000 10 C 3.202618 2.956079 4.401436 10.332814 0.000000 11 C 2.478809 4.453134 5.824366 10.006183 1.553662 12 C 3.569104 2.419770 3.593870 10.412307 1.543442 13 C 4.633886 3.283421 4.146964 11.750786 1.526396 14 C 2.979957 5.376279 6.881306 10.008092 2.538849 15 C 1.294650 4.923411 6.453345 8.843724 2.525639 16 C 5.502640 4.074026 4.242201 12.867486 2.558221 17 C 5.432871 3.604968 4.521702 12.105154 2.540123 18 C 1.375531 6.057574 7.807907 6.845226 4.386994 19 C 6.824596 4.961440 4.703393 14.151190 3.846314 20 C 6.767747 4.572170 4.958214 13.449889 3.829258 21 C 6.074638 2.197278 1.320427 12.458180 3.520211 22 C 2.308910 6.449954 7.897882 7.754130 4.738844 23 C 7.344031 5.144969 5.023169 14.389970 4.310597 24 C 2.447436 6.825183 8.736509 5.378926 5.500128 25 C 6.502270 1.320401 1.351911 12.047994 4.057653 26 C 3.733359 7.962941 9.781478 4.820109 6.772088 27 C 2.818189 6.717665 8.812395 4.821393 5.579988 28 C 4.863641 8.856558 10.763762 3.501652 7.873696 29 C 4.199519 7.751434 9.888091 3.502530 6.870964 30 C 5.054203 8.765610 10.816720 2.586377 7.920924 31 C 6.446897 9.916409 11.992848 1.159385 9.239911 32 H 3.318487 4.918606 5.905946 10.903429 2.133194 33 H 3.005867 2.713998 4.196865 9.441321 2.149739 34 H 3.967131 3.295058 3.911309 11.014317 2.193988 35 H 2.723909 5.314278 7.082694 9.199325 2.808057 36 H 4.011808 5.450757 6.766576 10.952939 2.749578 37 H 3.221135 6.383591 7.831410 10.052870 3.485283 38 H 3.783605 2.023953 4.125046 9.695296 1.926942 39 H 5.189711 3.555155 4.896698 11.385667 2.706322 40 H 7.566468 5.763469 5.183455 15.002355 4.704786 41 H 7.498225 5.181109 5.599285 13.839543 4.699083 42 H 6.377516 3.221550 2.147887 13.017257 3.914272 43 H 3.348119 7.279093 8.621777 7.725363 5.746808 44 H 7.233337 2.096517 2.143750 12.294147 4.891554 45 H 4.093862 8.312104 9.965523 5.620250 7.048624 46 H 2.435369 6.021848 8.175397 5.638785 4.817303 47 H 5.827339 9.777642 11.616702 3.482228 8.843060 48 H 4.826259 7.940646 10.142449 3.483926 7.210618 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056797 0.000000 15 C 1.499975 2.873254 3.846982 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845992 4.482391 17 C 3.535981 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392118 5.858625 4.258247 2.213720 19 C 4.437389 4.369081 2.443070 4.857115 5.814404 20 C 4.710037 4.805337 2.431539 4.633008 6.124470 21 C 4.792799 2.523592 3.431244 5.994650 5.373557 22 C 3.902226 4.469662 6.135491 4.769064 2.429543 23 C 5.049240 5.067668 2.784220 5.160248 6.495630 24 C 4.918050 5.531539 6.989426 5.287755 3.573275 25 C 5.581919 3.463282 3.999576 6.491098 6.155237 26 C 6.147019 6.637417 8.274609 6.576702 4.716043 27 C 5.189021 5.829636 7.006422 5.292694 4.106066 28 C 7.332581 7.778772 9.374332 7.634695 5.959443 29 C 6.546996 7.099617 8.271496 6.555880 5.487785 30 C 7.508752 7.985269 9.377579 7.629867 6.286344 31 C 8.880340 9.313675 10.674644 8.927681 7.694921 32 H 1.090598 2.804993 2.629305 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165108 2.622158 34 H 2.715322 1.085590 2.893384 4.194100 3.009572 35 H 2.152047 4.156553 3.521485 1.086941 2.716864 36 H 2.163905 4.222395 2.681844 1.088718 3.431826 37 H 2.157940 4.687454 3.995972 1.088480 2.727679 38 H 3.217062 2.425609 2.680742 3.752826 3.734837 39 H 3.713658 3.897878 2.124422 3.553973 4.883447 40 H 5.155263 5.039740 3.415726 5.649809 6.464270 41 H 5.584782 5.718843 3.413953 5.321951 6.973251 42 H 4.943212 2.859524 3.755225 6.230411 5.512346 43 H 4.933971 5.326174 7.128821 5.814205 3.485580 44 H 6.436500 4.442904 4.781826 7.211748 7.010091 45 H 6.334671 6.778317 8.536357 6.903487 4.844100 46 H 4.532829 5.264359 6.169647 4.508783 3.696784 47 H 8.270931 8.662841 10.352205 8.616739 6.853837 48 H 7.006266 7.558062 8.525044 6.865005 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615374 6.742378 0.000000 19 C 1.380260 2.780153 7.969878 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407096 4.184567 6.827456 4.135665 4.806563 22 C 6.628389 7.217778 1.368491 7.981925 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882776 7.712199 1.466539 9.226663 9.080717 25 C 4.524161 4.141749 7.339675 5.119427 4.773077 26 C 9.087954 9.062169 2.503222 10.448887 10.429415 27 C 8.080622 7.490826 2.473507 9.369341 8.856314 28 C 10.278260 10.049337 3.768726 11.629367 11.426799 29 C 9.395727 8.652397 3.749720 10.665852 10.004938 30 C 10.421192 9.870812 4.258879 11.732911 11.239279 31 C 11.763426 11.084570 5.685850 13.059129 12.440955 32 H 2.761758 3.825392 4.306044 3.978372 4.790945 33 H 4.117380 4.453923 3.620413 5.440110 5.704634 34 H 2.948041 4.201840 4.640116 4.234935 5.203980 35 H 4.565083 3.785433 4.040202 5.581739 4.945734 36 H 3.392010 2.932279 5.317085 4.167079 3.785123 37 H 4.566452 4.565661 4.302525 5.519605 5.515047 38 H 3.951714 2.849642 4.889356 4.998428 4.158085 39 H 3.342594 1.079652 6.516058 3.859753 2.143161 40 H 2.146629 3.858968 8.634302 1.078866 3.402497 41 H 3.828435 2.159525 8.837020 3.390982 1.079585 42 H 3.347046 4.695026 7.056116 4.011875 5.209879 43 H 7.540486 8.249442 2.209884 8.885550 9.510645 44 H 5.392278 4.655803 8.078528 5.858983 5.169125 45 H 9.207792 9.451641 2.733431 10.575123 10.796481 46 H 7.322545 6.538664 2.658011 8.563317 7.889382 47 H 11.205116 11.073951 4.641720 12.566693 12.451502 48 H 9.735477 8.736745 4.614400 10.947510 10.051563 21 22 23 24 25 21 C 0.000000 22 C 6.789146 0.000000 23 C 4.762083 8.798596 0.000000 24 C 7.882263 2.532677 9.735017 0.000000 25 C 2.086167 7.653693 5.206247 8.108722 0.000000 26 C 8.907692 3.020790 11.032397 1.398810 9.207560 27 C 8.111585 3.764152 9.684035 1.398536 7.999653 28 C 9.985999 4.400317 12.127093 2.417286 10.082429 29 C 9.280423 4.943583 10.909303 2.417778 8.988272 30 C 10.159326 5.203887 12.076009 2.792551 9.986407 31 C 11.412376 6.607491 13.340253 4.219542 11.096577 32 H 4.768273 4.222756 4.825182 5.677404 5.909050 33 H 3.240023 3.777738 6.089207 4.646111 3.879407 34 H 2.643094 4.398653 5.188973 5.923354 4.126216 35 H 6.313815 4.841998 5.709842 4.819744 6.491896 36 H 5.974128 5.788546 4.302584 6.340999 6.424100 37 H 6.864546 4.693793 5.912114 5.331222 7.509906 38 H 3.744702 5.587968 5.046307 5.588227 3.223234 39 H 4.671381 7.182126 3.363702 7.315512 4.221502 40 H 4.585871 8.498546 2.156133 9.954788 5.815728 41 H 5.639038 9.353115 2.136565 9.739180 5.283291 42 H 1.077135 6.816079 4.893413 8.224526 3.142609 43 H 7.505042 1.076257 9.765655 2.938771 8.437269 44 H 3.126886 8.501765 5.732309 8.719302 1.077002 45 H 9.007689 2.723253 11.278549 2.156183 9.526611 46 H 7.524695 4.024161 8.780429 2.138874 7.309496 47 H 10.823571 5.059513 13.114784 3.397059 10.978040 48 H 9.645411 5.881635 11.057969 3.397750 9.138404 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115554 8.060042 7.489734 8.366105 33 H 5.697506 4.984165 6.802469 6.215355 7.030260 34 H 6.919467 6.431261 8.153846 7.742867 8.521853 35 H 6.168262 4.571763 7.093146 5.752102 6.919098 36 H 7.648414 6.265803 8.688122 7.493869 8.624594 37 H 6.513102 5.466334 7.587174 6.705853 7.675076 38 H 6.888426 5.279170 7.749996 6.355891 7.521746 39 H 8.694024 6.916212 9.573252 7.985600 9.262335 40 H 11.120180 10.203275 12.349195 11.527140 12.540365 41 H 11.113078 9.382159 12.035764 10.451004 11.738705 42 H 9.184645 8.609334 10.342421 9.833686 10.642344 43 H 2.912381 4.307191 4.245362 5.305696 5.284011 44 H 9.821008 8.469958 10.594129 9.350021 10.381516 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762826 0.000000 33 H 8.347481 3.321922 0.000000 34 H 9.891013 2.564455 1.773120 0.000000 35 H 8.154571 3.051489 4.236484 4.682869 0.000000 36 H 9.893343 2.504636 4.716482 4.516008 1.771004 37 H 8.972722 2.479603 4.892110 4.822746 1.768408 38 H 8.692949 4.021730 2.539355 3.480364 3.449260 39 H 10.407872 4.271551 4.487454 4.651988 3.446747 40 H 13.893084 4.515337 6.118427 4.701976 6.465956 41 H 12.875872 5.759324 6.552772 6.205844 5.491404 42 H 11.941724 4.685874 3.632962 2.541508 6.705521 43 H 6.617418 5.156687 4.593952 5.158968 5.900075 44 H 11.403814 6.843410 4.766232 5.174157 7.101234 45 H 4.570839 6.836192 5.865049 6.895724 6.652783 46 H 4.586158 5.541061 4.535023 5.966396 3.686366 47 H 2.666694 8.938640 7.669753 8.971569 8.119371 48 H 2.667235 8.011641 6.728024 8.300499 5.950338 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930622 4.789798 0.000000 39 H 3.049359 4.601057 2.388797 0.000000 40 H 4.991443 6.190278 5.969482 4.938538 0.000000 41 H 4.431852 6.197467 4.713956 2.494736 4.285381 42 H 6.209036 6.989440 4.556521 5.338164 4.226648 43 H 6.830717 5.667193 6.562990 8.233759 9.336185 44 H 7.100967 8.264488 3.740770 4.579029 6.583843 45 H 7.983030 6.760860 7.384991 9.195111 11.159220 46 H 5.409476 4.816072 4.413030 5.909728 9.447327 47 H 9.682686 8.515711 8.761888 10.623753 13.249899 48 H 7.714767 7.085862 6.473788 7.966040 11.864712 41 42 43 44 45 41 H 0.000000 42 H 6.128417 0.000000 43 H 10.391948 7.462629 0.000000 44 H 5.479772 4.155134 9.288918 0.000000 45 H 11.553200 9.164806 2.250786 10.217496 0.000000 46 H 8.368597 8.082474 4.773565 7.752349 4.281213 47 H 13.082168 11.135031 4.694804 11.497478 2.449593 48 H 10.391727 10.284671 6.323476 9.390870 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897532 0.0621763 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1205211075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0806985212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3375 3183. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000542 -0.000003304 -0.000002196 2 9 0.000000311 -0.000003610 -0.000000965 3 9 0.000000196 -0.000000254 -0.000000790 4 8 -0.000000261 0.000001557 0.000000630 5 7 -0.000000518 -0.000001751 0.000002939 6 7 0.000000369 0.000000209 -0.000001289 7 7 -0.000001071 -0.000000398 0.000003926 8 7 -0.000000910 -0.000002174 0.000005286 9 7 -0.000000461 0.000005362 0.000000751 10 6 -0.000000014 -0.000000407 -0.000000064 11 6 0.000000496 -0.000000591 -0.000001929 12 6 -0.000000198 -0.000001840 0.000001420 13 6 0.000000034 -0.000000274 -0.000000355 14 6 0.000000735 0.000000969 -0.000003264 15 6 0.000000531 -0.000001183 -0.000001740 16 6 0.000000288 -0.000001951 -0.000000605 17 6 -0.000000026 0.000001318 0.000000083 18 6 0.000000292 -0.000000500 -0.000001313 19 6 0.000000321 -0.000001965 -0.000000840 20 6 -0.000000018 0.000001371 -0.000000149 21 6 -0.000000897 -0.000003301 0.000003633 22 6 0.000000610 -0.000002627 -0.000001663 23 6 0.000000160 -0.000000228 -0.000000744 24 6 0.000000224 0.000000650 -0.000000825 25 6 -0.000001345 -0.000000763 0.000005281 26 6 0.000000245 -0.000000012 -0.000000962 27 6 0.000000006 0.000002582 -0.000000482 28 6 -0.000000024 0.000001164 -0.000000493 29 6 -0.000000112 0.000003756 0.000000064 30 6 -0.000000124 0.000003111 -0.000000083 31 6 -0.000000225 0.000004289 0.000000395 32 1 0.000000694 -0.000001954 -0.000002514 33 1 -0.000000353 -0.000001671 0.000001703 34 1 -0.000000054 -0.000003395 0.000000760 35 1 0.000000570 0.000002306 -0.000002706 36 1 0.000000776 0.000001337 -0.000003372 37 1 0.000001092 0.000000752 -0.000004632 38 1 -0.000000512 0.000001440 0.000001910 39 1 -0.000000202 0.000002605 0.000000385 40 1 0.000000419 -0.000003265 -0.000001229 41 1 -0.000000131 0.000002689 0.000000065 42 1 -0.000000614 -0.000004500 0.000003113 43 1 0.000000560 -0.000003435 -0.000001655 44 1 -0.000001555 0.000000362 0.000006363 45 1 0.000000364 -0.000001481 -0.000001250 46 1 -0.000000027 0.000003084 -0.000000406 47 1 0.000000113 0.000000659 -0.000000511 48 1 -0.000000297 0.000005264 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006363 RMS 0.000001917 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 0.000000049 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= -1.68D-11 DEPred=-1.53D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-5.38069901D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 -0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 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 0.000170 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.999649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742501 -1.573192 2.602384 2 9 0 -3.555962 -0.942248 1.735049 3 9 0 -6.925349 -0.954844 -1.503786 4 8 0 -0.782274 0.312667 -1.216048 5 7 0 -2.180265 1.986191 0.808031 6 7 0 1.562381 -1.045282 0.237839 7 7 0 -1.971436 2.726856 -0.301252 8 7 0 -3.793145 3.458443 0.801936 9 7 0 8.655569 0.780449 -1.744281 10 6 0 -1.502347 -0.185910 -0.116576 11 6 0 -0.864625 -1.548219 0.272384 12 6 0 -1.373788 0.812787 1.053163 13 6 0 -2.968286 -0.396086 -0.486352 14 6 0 -0.773476 -2.475664 -0.936044 15 6 0 0.490708 -1.367178 0.889005 16 6 0 -3.929218 -0.766689 0.446886 17 6 0 -3.407854 -0.222488 -1.795840 18 6 0 2.654871 -0.936552 1.066530 19 6 0 -5.260997 -0.960845 0.140637 20 6 0 -4.735434 -0.407299 -2.156516 21 6 0 -3.275386 2.425753 1.441469 22 6 0 2.395057 -1.185997 2.386772 23 6 0 -5.638984 -0.773562 -1.176834 24 6 0 3.951073 -0.572954 0.484815 25 6 0 -2.963666 3.596881 -0.256583 26 6 0 5.120247 -0.544681 1.252214 27 6 0 4.025836 -0.245089 -0.872690 28 6 0 6.330423 -0.196257 0.684981 29 6 0 5.231503 0.104034 -1.451118 30 6 0 6.392593 0.130828 -0.673638 31 6 0 7.641059 0.489412 -1.264446 32 1 0 -1.520561 -1.988221 1.024414 33 1 0 -0.330038 1.111100 1.134355 34 1 0 -1.696938 0.379135 1.994453 35 1 0 -0.096419 -2.052522 -1.673598 36 1 0 -1.753608 -2.609450 -1.390740 37 1 0 -0.395713 -3.450319 -0.632515 38 1 0 -1.018353 1.250846 -1.305939 39 1 0 -2.679199 0.058482 -2.541337 40 1 0 -5.972368 -1.243623 0.900859 41 1 0 -5.069658 -0.271760 -3.174075 42 1 0 -3.644131 1.973925 2.347062 43 1 0 3.069480 -1.163995 3.225223 44 1 0 -3.084411 4.355382 -1.011585 45 1 0 5.089819 -0.802512 2.301319 46 1 0 3.122181 -0.267625 -1.463131 47 1 0 7.229042 -0.178183 1.284244 48 1 0 5.281144 0.356891 -2.500316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430253 0.000000 3 F 8.720029 4.673647 0.000000 4 O 4.523475 4.239945 6.279072 0.000000 5 N 4.942820 3.365659 6.042352 2.975224 0.000000 6 N 2.557727 5.333825 8.665045 3.074935 4.849984 7 N 5.855508 4.485485 6.288264 2.842405 1.350076 8 N 7.009354 4.504779 5.882530 4.799324 2.183792 9 N 9.330047 12.813856 15.679097 9.464181 11.197473 10 C 3.789016 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122481 6.343442 2.384346 3.809184 12 C 3.545653 2.882187 6.362573 2.397776 1.444774 13 C 4.969487 2.361838 4.123801 2.411107 2.823411 14 C 3.953874 4.150703 6.362450 2.802368 4.992895 15 C 1.743992 4.155947 7.803421 2.978861 4.287859 16 C 5.207838 1.352592 3.580129 3.719357 3.281405 17 C 6.196307 3.606545 3.604776 2.741573 3.628414 18 C 2.534032 6.246711 9.919046 4.310995 5.655775 19 C 6.517450 2.334446 2.339708 4.849885 4.315246 20 C 7.349435 4.101414 2.349807 4.126778 4.587616 21 C 5.786423 3.392394 5.781452 4.212260 1.339309 22 C 1.710950 5.991560 10.102468 5.032072 5.786948 23 C 7.459574 3.584201 1.339588 4.976852 4.849605 24 C 3.972344 7.619386 11.063315 5.107038 6.651842 25 C 6.974167 4.992104 6.161871 4.057721 2.083613 26 C 4.695259 8.698724 12.363663 6.455008 7.739515 27 C 4.961883 8.047981 10.992292 4.852516 6.805815 28 C 6.066075 9.969943 13.456658 7.379930 8.786923 29 C 6.276552 9.405632 12.202993 6.021985 7.973742 30 C 6.749781 10.292085 13.387883 7.197638 8.895594 31 C 8.172932 11.679893 14.639789 8.425327 10.148592 32 H 2.789926 2.396230 6.055691 3.295273 4.034598 33 H 3.242047 3.870873 7.397706 2.523175 2.072586 34 H 3.183083 2.295499 6.430666 3.338914 2.055196 35 H 4.383785 4.981970 6.918672 2.504769 5.178040 36 H 4.821767 3.974745 5.431151 3.084278 5.112392 37 H 3.909439 4.677922 7.044335 3.827533 5.900461 38 H 5.133302 4.527332 6.308472 0.971594 2.521833 39 H 6.389699 4.478577 4.486996 2.327944 3.896571 40 H 6.934930 2.574046 2.602669 5.817251 4.982004 41 H 8.297132 5.180765 2.588447 4.749430 5.413327 42 H 5.647102 2.981006 5.845777 4.862691 2.124070 43 H 2.443400 6.794577 11.059109 6.061471 6.582272 44 H 7.928053 5.985921 6.572181 4.656736 3.121146 45 H 4.425355 8.665433 12.604217 6.935198 7.928486 46 H 4.888332 7.435124 10.071086 3.955067 6.193044 47 H 6.764523 10.821430 14.447253 8.406758 9.666765 48 H 7.096622 9.885369 12.317150 6.198091 8.323004 6 7 8 9 10 6 N 0.000000 7 N 5.196875 0.000000 8 N 7.020214 2.251859 0.000000 9 N 7.587846 10.899727 12.985582 0.000000 10 C 3.202607 2.956071 4.401446 10.332789 0.000000 11 C 2.478810 4.453129 5.824373 10.006184 1.553662 12 C 3.569070 2.419770 3.593870 10.412240 1.543442 13 C 4.633881 3.283404 4.146983 11.750771 1.526396 14 C 2.979970 5.376271 6.881322 10.008117 2.538849 15 C 1.294650 4.923412 6.453340 8.843724 2.525640 16 C 5.502634 4.074001 4.242207 12.867467 2.558222 17 C 5.432871 3.604958 4.521741 12.105153 2.540123 18 C 1.375530 6.057566 7.807875 6.845226 4.386988 19 C 6.824593 4.961413 4.703404 14.151177 3.846314 20 C 6.767749 4.572157 4.958256 13.449893 3.829258 21 C 6.074603 2.197277 1.320427 12.458078 3.520221 22 C 2.308910 6.449974 7.897872 7.754129 4.738849 23 C 7.344031 5.144947 5.023197 14.389968 4.310597 24 C 2.447435 6.825157 8.736455 5.378926 5.500115 25 C 6.502248 1.320401 1.351911 12.047910 4.057654 26 C 3.733359 7.962926 9.781428 4.820109 6.772080 27 C 2.818189 6.717609 8.812320 4.821393 5.579965 28 C 4.863641 8.856529 10.763695 3.501653 7.873683 29 C 4.199519 7.751368 9.888002 3.502529 6.870939 30 C 5.054203 8.765558 10.816635 2.586377 7.920904 31 C 6.446896 9.916348 11.992753 1.159385 9.239889 32 H 3.318489 4.918601 5.905953 10.903432 2.133194 33 H 3.005823 2.714005 4.196860 9.441239 2.149738 34 H 3.967091 3.295058 3.911307 11.014244 2.193988 35 H 2.723920 5.314271 7.082710 9.199348 2.808058 36 H 4.011818 5.450743 6.766599 10.952962 2.749577 37 H 3.221157 6.383583 7.831423 10.052917 3.485284 38 H 3.783603 2.023949 4.125057 9.695266 1.926941 39 H 5.189713 3.555156 4.896742 11.385671 2.706321 40 H 7.566464 5.763440 5.183457 15.002339 4.704787 41 H 7.498229 5.181100 5.599335 13.839556 4.699082 42 H 6.377476 3.221550 2.147886 13.017146 3.914287 43 H 3.348119 7.279120 8.621768 7.725362 5.746815 44 H 7.233320 2.096517 2.143750 12.294069 4.891554 45 H 4.093861 8.312107 9.965487 5.620250 7.048622 46 H 2.435369 6.021778 8.175319 5.638784 4.817275 47 H 5.827338 9.777620 11.616638 3.482229 8.843049 48 H 4.826259 7.940562 10.142347 3.483925 7.210589 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889887 3.056805 0.000000 15 C 1.499975 2.873246 3.846981 2.481472 0.000000 16 C 3.167487 3.064725 1.389845 3.846011 4.482388 17 C 3.535976 3.650484 1.392162 3.571554 4.870061 18 C 3.659461 4.392091 5.858621 4.258254 2.213720 19 C 4.437392 4.369080 2.443070 4.857135 5.814402 20 C 4.710033 4.805341 2.431540 4.633011 6.124469 21 C 4.792805 2.523592 3.431265 5.994665 5.373547 22 C 3.902226 4.469658 6.135491 4.769062 2.429543 23 C 5.049240 5.067670 2.784220 5.160261 6.495629 24 C 4.918050 5.531496 6.989419 5.287770 3.573275 25 C 5.581919 3.463282 3.999575 6.491101 6.155238 26 C 6.147020 6.637382 8.274603 6.576712 4.716043 27 C 5.189021 5.829575 7.006411 5.292718 4.106066 28 C 7.332581 7.778727 9.374323 7.634710 5.959442 29 C 6.546997 7.099551 8.271483 6.555907 5.487784 30 C 7.508752 7.985210 9.377567 7.629888 6.286344 31 C 8.880340 9.313611 10.674631 8.927705 7.694921 32 H 1.090598 2.804998 2.629299 2.153865 2.109320 33 H 2.846182 1.088576 3.443640 4.165101 2.622152 34 H 2.715319 1.085590 2.893386 4.194099 3.009554 35 H 2.152047 4.156548 3.521498 1.086941 2.716863 36 H 2.163905 4.222396 2.681854 1.088718 3.431827 37 H 2.157940 4.687453 3.995977 1.088480 2.727680 38 H 3.217064 2.425612 2.680736 3.752821 3.734849 39 H 3.713649 3.897884 2.124422 3.553961 4.883448 40 H 5.155269 5.039737 3.415726 5.649833 6.464267 41 H 5.584776 5.718849 3.413953 5.321950 6.973251 42 H 4.943222 2.859524 3.755257 6.230432 5.512331 43 H 4.933971 5.326175 7.128821 5.814201 3.485580 44 H 6.436500 4.442905 4.781821 7.211749 7.010094 45 H 6.334671 6.778296 8.536354 6.903491 4.844100 46 H 4.532830 5.264291 6.169634 4.508813 3.696784 47 H 8.270931 8.662800 10.352197 8.616751 6.853836 48 H 7.006267 7.557987 8.525028 6.865037 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615364 6.742380 0.000000 19 C 1.380260 2.780153 7.969870 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407107 4.184602 6.827417 4.135681 4.806601 22 C 6.628381 7.217782 1.368491 7.981916 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882764 7.712200 1.466539 9.226654 9.080720 25 C 4.524147 4.141762 7.339659 5.119412 4.773087 26 C 9.087941 9.062172 2.503222 10.448877 10.429418 27 C 8.080608 7.490825 2.473507 9.369332 8.856318 28 C 10.278245 10.049338 3.768726 11.629356 11.426803 29 C 9.395711 8.652395 3.749720 10.665842 10.004942 30 C 10.421175 9.870812 4.258879 11.732900 11.239283 31 C 11.763408 11.084569 5.685850 13.059117 12.440959 32 H 2.761758 3.825379 4.306044 3.978369 4.790932 33 H 4.117379 4.453926 3.620381 5.440109 5.704637 34 H 2.948042 4.201845 4.640077 4.234938 5.203986 35 H 4.565103 3.785442 4.040209 5.581762 4.945748 36 H 3.392037 2.932273 5.317091 4.167108 3.785124 37 H 4.566468 4.565656 4.302539 5.519622 5.515046 38 H 3.951706 2.849637 4.889366 4.998418 4.158078 39 H 3.342594 1.079652 6.516065 3.859752 2.143161 40 H 2.146629 3.858968 8.634292 1.078866 3.402497 41 H 3.828435 2.159525 8.837026 3.390982 1.079585 42 H 3.347075 4.695071 7.056066 4.011912 5.209931 43 H 7.540477 8.249447 2.209884 8.885538 9.510646 44 H 5.392259 4.655810 8.078521 5.858960 5.169127 45 H 9.207781 9.451645 2.733430 10.575112 10.796484 46 H 7.322531 6.538661 2.658011 8.563310 7.889385 47 H 11.205101 11.073954 4.641720 12.566681 12.451506 48 H 9.735461 8.736741 4.614400 10.947501 10.051567 21 22 23 24 25 21 C 0.000000 22 C 6.789128 0.000000 23 C 4.762113 8.798591 0.000000 24 C 7.882205 2.532677 9.735015 0.000000 25 C 2.086167 7.653702 5.206242 8.108687 0.000000 26 C 8.907635 3.020790 11.032394 1.398810 9.207533 27 C 8.111509 3.764152 9.684034 1.398536 7.999591 28 C 9.985929 4.400317 12.127091 2.417286 10.082386 29 C 9.280334 4.943583 10.909303 2.417778 8.988196 30 C 10.159241 5.203886 12.076008 2.792551 9.986342 31 C 11.412282 6.607490 13.340252 4.219541 11.096501 32 H 4.768281 4.222754 4.825173 5.677405 5.909049 33 H 3.240017 3.777744 6.089208 4.646058 3.879409 34 H 2.643092 4.398633 5.188978 5.923302 4.126215 35 H 6.313827 4.841996 5.709863 4.819757 6.491901 36 H 5.974151 5.788544 4.302602 6.341011 6.424102 37 H 6.864557 4.693788 5.912123 5.331248 7.509909 38 H 3.744711 5.587996 5.046298 5.588224 3.223239 39 H 4.671419 7.182135 3.363702 7.315519 4.221526 40 H 4.585879 8.498533 2.156134 9.954776 5.815706 41 H 5.639081 9.353118 2.136565 9.739188 5.283308 42 H 1.077135 6.816046 4.893461 8.224457 3.142609 43 H 7.505025 1.076257 9.765648 2.938771 8.437284 44 H 3.126887 8.501782 5.732296 8.719275 1.077002 45 H 9.007646 2.723253 11.278546 2.156183 9.526601 46 H 7.524616 4.024161 8.780429 2.138874 7.309425 47 H 10.823503 5.059513 13.114781 3.397059 10.978003 48 H 9.645313 5.881635 11.057970 3.397750 9.138312 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115556 8.060044 7.489737 8.366108 33 H 5.697465 4.984086 6.802415 6.215270 7.030187 34 H 6.919420 6.431197 8.153791 7.742798 8.521788 35 H 6.168271 4.571788 7.093159 5.752128 6.919119 36 H 7.648423 6.265824 8.688134 7.493892 8.624613 37 H 6.513122 5.466377 7.587201 6.705900 7.675116 38 H 6.888431 5.279145 7.749992 6.355860 7.521726 39 H 8.694032 6.916215 9.573260 7.985603 9.262340 40 H 11.120166 10.203265 12.349180 11.527128 12.540351 41 H 11.113086 9.382169 12.035774 10.451015 11.738716 42 H 9.184574 8.609252 10.342337 9.833593 10.642249 43 H 2.912381 4.307191 4.245362 5.305696 5.284010 44 H 9.820990 8.469902 10.594095 9.349951 10.381458 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347403 3.321930 0.000000 34 H 9.890944 2.564460 1.773120 0.000000 35 H 8.154594 3.051489 4.236470 4.682863 0.000000 36 H 9.893365 2.504637 4.716477 4.516014 1.771004 37 H 8.972766 2.479603 4.892105 4.822744 1.768409 38 H 8.692924 4.021730 2.539359 3.480366 3.449257 39 H 10.407876 4.271536 4.487458 4.651994 3.446746 40 H 13.893069 4.515337 6.118425 4.701978 6.465982 41 H 12.875884 5.759309 6.552776 6.205851 5.491416 42 H 11.941620 4.685888 3.632952 2.541506 6.705538 43 H 6.617418 5.156684 4.593964 5.158952 5.900072 44 H 11.403745 6.843407 4.766236 5.174156 7.101239 45 H 4.570839 6.836192 5.865029 6.895688 6.652785 46 H 4.586158 5.541063 4.534934 5.966329 3.686399 47 H 2.666694 8.938641 7.669707 8.971517 8.119382 48 H 2.667234 8.011645 6.727928 8.300425 5.950371 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930608 4.789795 0.000000 39 H 3.049336 4.601043 2.388796 0.000000 40 H 4.991477 6.190300 5.969472 4.938538 0.000000 41 H 4.431846 6.197461 4.713951 2.494737 4.285381 42 H 6.209072 6.989458 4.556531 5.338208 4.226678 43 H 6.830713 5.667185 6.563023 8.233771 9.336167 44 H 7.100964 8.264489 3.740773 4.579049 6.583814 45 H 7.983034 6.760867 7.385009 9.195122 11.159204 46 H 5.409501 4.816123 4.412990 5.909728 9.447319 47 H 9.682697 8.515735 8.761889 10.623762 13.249882 48 H 7.714795 7.085918 6.473743 7.966039 11.864702 41 42 43 44 45 41 H 0.000000 42 H 6.128473 0.000000 43 H 10.391952 7.462592 0.000000 44 H 5.479782 4.155135 9.288943 0.000000 45 H 11.553207 9.164746 2.250786 10.217497 0.000000 46 H 8.368606 8.082394 4.773564 7.752282 4.281213 47 H 13.082178 11.134947 4.694804 11.497451 2.449593 48 H 10.391739 10.284571 6.323476 9.390781 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1213751667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0815525944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1610 986. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 807 237. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000752 -0.000003439 -0.000001971 2 9 0.000000468 -0.000003614 -0.000000964 3 9 0.000000203 -0.000000248 -0.000000802 4 8 -0.000000144 0.000001268 0.000000597 5 7 -0.000000809 -0.000001975 0.000003112 6 7 0.000000282 0.000000164 -0.000001502 7 7 -0.000000859 -0.000000084 0.000004148 8 7 -0.000001440 -0.000002645 0.000005005 9 7 -0.000000325 0.000005307 0.000000715 10 6 0.000000048 -0.000000296 0.000000013 11 6 0.000000516 -0.000000761 -0.000001997 12 6 -0.000000305 -0.000002046 0.000001254 13 6 0.000000126 -0.000000387 -0.000000120 14 6 0.000000762 0.000001121 -0.000003228 15 6 0.000000414 -0.000000944 -0.000001850 16 6 0.000000213 -0.000001940 -0.000000812 17 6 -0.000000097 0.000001361 -0.000000045 18 6 0.000000415 -0.000000673 -0.000001318 19 6 0.000000250 -0.000001982 -0.000000968 20 6 -0.000000017 0.000001420 -0.000000167 21 6 -0.000000625 -0.000002875 0.000003752 22 6 0.000000390 -0.000002380 -0.000001609 23 6 0.000000178 -0.000000317 -0.000000455 24 6 0.000000135 0.000000663 -0.000000949 25 6 -0.000001158 -0.000000518 0.000005334 26 6 0.000000194 -0.000000017 -0.000000848 27 6 -0.000000014 0.000002541 -0.000000348 28 6 0.000000179 0.000001208 -0.000000511 29 6 -0.000000174 0.000003793 -0.000000079 30 6 -0.000000104 0.000003059 0.000000007 31 6 -0.000000329 0.000004371 0.000000385 32 1 0.000000691 -0.000001920 -0.000002553 33 1 -0.000000338 -0.000001710 0.000001692 34 1 -0.000000045 -0.000003283 0.000000776 35 1 0.000000554 0.000002264 -0.000002697 36 1 0.000000754 0.000001333 -0.000003396 37 1 0.000001095 0.000000728 -0.000004620 38 1 -0.000000545 0.000001500 0.000001957 39 1 -0.000000195 0.000002634 0.000000361 40 1 0.000000460 -0.000003267 -0.000001268 41 1 -0.000000114 0.000002696 0.000000037 42 1 -0.000000517 -0.000004475 0.000003067 43 1 0.000000519 -0.000003456 -0.000001642 44 1 -0.000001567 0.000000355 0.000006359 45 1 0.000000370 -0.000001481 -0.000001270 46 1 -0.000000028 0.000003074 -0.000000411 47 1 0.000000081 0.000000645 -0.000000522 48 1 -0.000000295 0.000005228 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006359 RMS 0.000001918 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 0.000000054 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 2.50D-11 DEPred=-2.00D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-6.16605058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 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0.00000 -0.00000 -0.00000 -3.13887 D102 0.00939 -0.00000 0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 0.00000 0.00000 -0.00000 -0.00000 -3.13205 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 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 0.000042 0.000004 NO Predicted change in Energy=-2.236377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742507 -1.573132 2.602398 2 9 0 -3.555971 -0.942290 1.735035 3 9 0 -6.925330 -0.954870 -1.503829 4 8 0 -0.782270 0.312702 -1.216016 5 7 0 -2.180300 1.986195 0.808062 6 7 0 1.562390 -1.045272 0.237842 7 7 0 -1.971448 2.726883 -0.301202 8 7 0 -3.793212 3.458413 0.801935 9 7 0 8.655593 0.780357 -1.744320 10 6 0 -1.502350 -0.185892 -0.116558 11 6 0 -0.864617 -1.548198 0.272395 12 6 0 -1.373816 0.812795 1.053193 13 6 0 -2.968283 -0.396080 -0.486350 14 6 0 -0.773463 -2.475635 -0.936039 15 6 0 0.490715 -1.367150 0.889014 16 6 0 -3.929218 -0.766714 0.446872 17 6 0 -3.407843 -0.222461 -1.795839 18 6 0 2.654880 -0.936529 1.066530 19 6 0 -5.260992 -0.960881 0.140608 20 6 0 -4.735417 -0.407282 -2.156529 21 6 0 -3.275451 2.425724 1.441470 22 6 0 2.395064 -1.185945 2.386778 23 6 0 -5.638970 -0.773577 -1.176862 24 6 0 3.951085 -0.572952 0.484808 25 6 0 -2.963697 3.596886 -0.256553 26 6 0 5.120258 -0.544662 1.252208 27 6 0 4.025851 -0.245128 -0.872706 28 6 0 6.330436 -0.196260 0.684967 29 6 0 5.231521 0.103973 -1.451143 30 6 0 6.392610 0.130784 -0.673662 31 6 0 7.641080 0.489342 -1.264478 32 1 0 -1.520549 -1.988210 1.024423 33 1 0 -0.330070 1.111117 1.134403 34 1 0 -1.696974 0.379131 1.994474 35 1 0 -0.096412 -2.052483 -1.673592 36 1 0 -1.753595 -2.609429 -1.390733 37 1 0 -0.395690 -3.450289 -0.632516 38 1 0 -1.018349 1.250883 -1.305896 39 1 0 -2.679185 0.058533 -2.541324 40 1 0 -5.972365 -1.243684 0.900819 41 1 0 -5.069634 -0.271727 -3.174088 42 1 0 -3.644216 1.973875 2.347045 43 1 0 3.069487 -1.163930 3.225229 44 1 0 -3.084433 4.355398 -1.011546 45 1 0 5.089826 -0.802461 2.301321 46 1 0 3.122198 -0.267676 -1.463148 47 1 0 7.229054 -0.178173 1.284231 48 1 0 5.281165 0.356798 -2.500348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430259 0.000000 3 F 8.720039 4.673647 0.000000 4 O 4.523450 4.239945 6.279074 0.000000 5 N 4.942797 3.365676 6.042352 2.975224 0.000000 6 N 2.557727 5.333837 8.665044 3.074935 4.850017 7 N 5.855474 4.485511 6.288288 2.842411 1.350076 8 N 7.009340 4.504791 5.882498 4.799312 2.183792 9 N 9.330047 12.813888 15.679095 9.464199 11.197556 10 C 3.789002 2.866687 5.650182 1.405675 2.456114 11 C 2.830616 3.122471 6.343441 2.384345 3.809185 12 C 3.545632 2.882192 6.362571 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823412 14 C 3.953885 4.150679 6.362435 2.802373 4.992895 15 C 1.743993 4.155951 7.803422 2.978850 4.287866 16 C 5.207842 1.352592 3.580129 3.719357 3.281414 17 C 6.196306 3.606545 3.604776 2.741574 3.628405 18 C 2.534033 6.246728 9.919048 4.310986 5.655801 19 C 6.517458 2.334446 2.339707 4.849886 4.315254 20 C 7.349438 4.101414 2.349807 4.126780 4.587609 21 C 5.786415 3.392402 5.781421 4.212250 1.339309 22 C 1.710950 5.991574 10.102474 5.032050 5.786948 23 C 7.459581 3.584201 1.339588 4.976854 4.849605 24 C 3.972344 7.619407 11.063315 5.107038 6.651887 25 C 6.974140 4.992127 6.161877 4.057716 2.083613 26 C 4.695259 8.698746 12.363664 6.455001 7.739550 27 C 4.961884 8.048005 10.992290 4.852532 6.805887 28 C 6.066075 9.969967 13.456658 7.379930 8.786972 29 C 6.276553 9.405659 12.202990 6.022004 7.973823 30 C 6.749782 10.292112 13.387881 7.197649 8.895664 31 C 8.172932 11.679923 14.639786 8.425341 10.148669 32 H 2.789932 2.396218 6.055700 3.295273 4.034597 33 H 3.242009 3.870876 7.397704 2.523177 2.072585 34 H 3.183076 2.295502 6.430660 3.338914 2.055196 35 H 4.383794 4.981950 6.918649 2.504771 5.178042 36 H 4.821777 3.974713 5.431132 3.084290 5.112390 37 H 3.909460 4.677899 7.044324 3.827534 5.900462 38 H 5.133267 4.527339 6.308482 0.971594 2.521831 39 H 6.389694 4.478577 4.486996 2.327945 3.896557 40 H 6.934942 2.574046 2.602669 5.817252 4.982016 41 H 8.297134 5.180765 2.588447 4.749431 5.413315 42 H 5.647106 2.981000 5.845724 4.862678 2.124069 43 H 2.443399 6.794593 11.059117 6.061446 6.582267 44 H 7.928022 5.985946 6.572198 4.656732 3.121146 45 H 4.425354 8.665451 12.604220 6.935183 7.928502 46 H 4.888333 7.435148 10.071083 3.955096 6.193126 47 H 6.764522 10.821454 14.447254 8.406754 9.666807 48 H 7.096623 9.885397 12.317145 6.198120 8.323098 6 7 8 9 10 6 N 0.000000 7 N 5.196896 0.000000 8 N 7.020245 2.251859 0.000000 9 N 7.587846 10.899796 12.985689 0.000000 10 C 3.202618 2.956079 4.401435 10.332814 0.000000 11 C 2.478809 4.453135 5.824365 10.006184 1.553662 12 C 3.569105 2.419770 3.593870 10.412309 1.543442 13 C 4.633886 3.283422 4.146963 11.750786 1.526396 14 C 2.979957 5.376280 6.881305 10.008091 2.538848 15 C 1.294650 4.923410 6.453345 8.843724 2.525639 16 C 5.502640 4.074027 4.242200 12.867487 2.558221 17 C 5.432871 3.604969 4.521700 12.105155 2.540123 18 C 1.375531 6.057573 7.807907 6.845227 4.386994 19 C 6.824596 4.961441 4.703392 14.151190 3.846314 20 C 6.767748 4.572171 4.958211 13.449890 3.829258 21 C 6.074639 2.197278 1.320427 12.458182 3.520210 22 C 2.308910 6.449953 7.897882 7.754130 4.738843 23 C 7.344031 5.144971 5.023167 14.389970 4.310597 24 C 2.447436 6.825183 8.736509 5.378926 5.500128 25 C 6.502270 1.320401 1.351911 12.047995 4.057653 26 C 3.733359 7.962938 9.781477 4.820109 6.772088 27 C 2.818189 6.717668 8.812399 4.821393 5.579989 28 C 4.863641 8.856555 10.763761 3.501652 7.873696 29 C 4.199519 7.751438 9.888095 3.502530 6.870965 30 C 5.054203 8.765610 10.816721 2.586377 7.920925 31 C 6.446897 9.916410 11.992850 1.159385 9.239912 32 H 3.318487 4.918607 5.905945 10.903429 2.133194 33 H 3.005867 2.713997 4.196865 9.441323 2.149739 34 H 3.967132 3.295058 3.911309 11.014318 2.193989 35 H 2.723909 5.314279 7.082693 9.199324 2.808057 36 H 4.011808 5.450758 6.766574 10.952939 2.749578 37 H 3.221134 6.383591 7.831409 10.052870 3.485283 38 H 3.783605 2.023953 4.125046 9.695296 1.926942 39 H 5.189712 3.555156 4.896695 11.385668 2.706322 40 H 7.566468 5.763471 5.183455 15.002355 4.704786 41 H 7.498225 5.181109 5.599282 13.839544 4.699083 42 H 6.377517 3.221550 2.147887 13.017259 3.914271 43 H 3.348119 7.279091 8.621777 7.725363 5.746807 44 H 7.233337 2.096517 2.143750 12.294148 4.891554 45 H 4.093862 8.312099 9.965518 5.620250 7.048623 46 H 2.435369 6.021855 8.175404 5.638785 4.817306 47 H 5.827339 9.777637 11.616699 3.482228 8.843059 48 H 4.826259 7.940651 10.142455 3.483926 7.210621 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526027 3.889889 3.056797 0.000000 15 C 1.499975 2.873254 3.846982 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845991 4.482390 17 C 3.535982 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392119 5.858625 4.258247 2.213720 19 C 4.437388 4.369081 2.443070 4.857115 5.814404 20 C 4.710037 4.805337 2.431539 4.633008 6.124470 21 C 4.792799 2.523592 3.431243 5.994650 5.373557 22 C 3.902226 4.469661 6.135491 4.769065 2.429543 23 C 5.049240 5.067668 2.784220 5.160248 6.495630 24 C 4.918050 5.531539 6.989426 5.287755 3.573275 25 C 5.581919 3.463282 3.999576 6.491098 6.155237 26 C 6.147020 6.637416 8.274609 6.576703 4.716043 27 C 5.189021 5.829639 7.006424 5.292692 4.106066 28 C 7.332581 7.778771 9.374331 7.634696 5.959443 29 C 6.546996 7.099620 8.271497 6.555879 5.487785 30 C 7.508752 7.985270 9.377579 7.629866 6.286344 31 C 8.880340 9.313676 10.674644 8.927681 7.694921 32 H 1.090598 2.804993 2.629305 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165108 2.622158 34 H 2.715322 1.085590 2.893384 4.194100 3.009572 35 H 2.152047 4.156553 3.521485 1.086941 2.716864 36 H 2.163905 4.222395 2.681844 1.088718 3.431826 37 H 2.157940 4.687454 3.995972 1.088480 2.727679 38 H 3.217062 2.425609 2.680743 3.752826 3.734836 39 H 3.713658 3.897878 2.124422 3.553974 4.883447 40 H 5.155263 5.039740 3.415726 5.649808 6.464270 41 H 5.584782 5.718843 3.413953 5.321951 6.973251 42 H 4.943212 2.859524 3.755223 6.230410 5.512346 43 H 4.933971 5.326173 7.128820 5.814205 3.485580 44 H 6.436500 4.442904 4.781827 7.211748 7.010091 45 H 6.334672 6.778314 8.536356 6.903489 4.844100 46 H 4.532829 5.264364 6.169649 4.508780 3.696784 47 H 8.270931 8.662839 10.352204 8.616740 6.853837 48 H 7.006265 7.558066 8.525046 6.865003 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615374 6.742378 0.000000 19 C 1.380260 2.780153 7.969878 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407095 4.184565 6.827456 4.135663 4.806560 22 C 6.628389 7.217778 1.368491 7.981925 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882776 7.712199 1.466539 9.226663 9.080717 25 C 4.524162 4.141748 7.339674 5.119428 4.773077 26 C 9.087953 9.062169 2.503222 10.448886 10.429414 27 C 8.080623 7.490828 2.473507 9.369341 8.856315 28 C 10.278259 10.049336 3.768726 11.629366 11.426799 29 C 9.395728 8.652398 3.749720 10.665852 10.004939 30 C 10.421192 9.870813 4.258879 11.732911 11.239279 31 C 11.763426 11.084570 5.685850 13.059129 12.440955 32 H 2.761758 3.825392 4.306044 3.978372 4.790946 33 H 4.117380 4.453923 3.620413 5.440110 5.704634 34 H 2.948041 4.201840 4.640116 4.234935 5.203980 35 H 4.565082 3.785433 4.040202 5.581738 4.945734 36 H 3.392009 2.932279 5.317085 4.167079 3.785123 37 H 4.566452 4.565661 4.302525 5.519604 5.515047 38 H 3.951715 2.849643 4.889355 4.998429 4.158086 39 H 3.342594 1.079652 6.516058 3.859753 2.143161 40 H 2.146629 3.858968 8.634302 1.078866 3.402497 41 H 3.828435 2.159525 8.837020 3.390982 1.079585 42 H 3.347045 4.695024 7.056117 4.011873 5.209876 43 H 7.540486 8.249442 2.209884 8.885550 9.510644 44 H 5.392279 4.655803 8.078528 5.858984 5.169125 45 H 9.207791 9.451640 2.733431 10.575122 10.796480 46 H 7.322546 6.538666 2.658011 8.563319 7.889383 47 H 11.205115 11.073950 4.641720 12.566692 12.451501 48 H 9.735479 8.736746 4.614400 10.947511 10.051564 21 22 23 24 25 21 C 0.000000 22 C 6.789146 0.000000 23 C 4.762081 8.798596 0.000000 24 C 7.882264 2.532677 9.735017 0.000000 25 C 2.086167 7.653692 5.206247 8.108722 0.000000 26 C 8.907690 3.020790 11.032396 1.398810 9.207557 27 C 8.111589 3.764152 9.684035 1.398536 7.999657 28 C 9.985999 4.400317 12.127093 2.417286 10.082427 29 C 9.280427 4.943583 10.909304 2.417778 8.988275 30 C 10.159328 5.203887 12.076009 2.792551 9.986407 31 C 11.412378 6.607491 13.340254 4.219542 11.096578 32 H 4.768273 4.222756 4.825182 5.677404 5.909050 33 H 3.240024 3.777737 6.089207 4.646111 3.879407 34 H 2.643094 4.398653 5.188973 5.923354 4.126216 35 H 6.313814 4.841998 5.709842 4.819744 6.491895 36 H 5.974127 5.788547 4.302584 6.340999 6.424100 37 H 6.864545 4.693794 5.912114 5.331222 7.509906 38 H 3.744701 5.587966 5.046308 5.588226 3.223234 39 H 4.671379 7.182125 3.363702 7.315513 4.221501 40 H 4.585870 8.498546 2.156133 9.954788 5.815730 41 H 5.639035 9.353115 2.136565 9.739180 5.283290 42 H 1.077135 6.816080 4.893410 8.224527 3.142609 43 H 7.505042 1.076257 9.765654 2.938771 8.437267 44 H 3.126886 8.501763 5.732310 8.719302 1.077002 45 H 9.007685 2.723253 11.278548 2.156183 9.526605 46 H 7.524701 4.024161 8.780430 2.138874 7.309503 47 H 10.823569 5.059513 13.114783 3.397059 10.978036 48 H 9.645417 5.881635 11.057971 3.397750 9.138411 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115554 8.060043 7.489734 8.366105 33 H 5.697504 4.984169 6.802468 6.215358 7.030261 34 H 6.919466 6.431264 8.153846 7.742870 8.521854 35 H 6.168263 4.571762 7.093147 5.752100 6.919098 36 H 7.648415 6.265802 8.688122 7.493867 8.624594 37 H 6.513104 5.466331 7.587175 6.705850 7.675076 38 H 6.888423 5.279172 7.749993 6.355893 7.521746 39 H 8.694023 6.916213 9.573251 7.985602 9.262335 40 H 11.120179 10.203276 12.349194 11.527141 12.540365 41 H 11.113077 9.382160 12.035763 10.451005 11.738705 42 H 9.184644 8.609338 10.342421 9.833691 10.642346 43 H 2.912381 4.307192 4.245362 5.305697 5.284011 44 H 9.821004 8.469962 10.594126 9.350024 10.381516 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347482 3.321922 0.000000 34 H 9.891015 2.564455 1.773120 0.000000 35 H 8.154571 3.051489 4.236484 4.682869 0.000000 36 H 9.893343 2.504636 4.716482 4.516008 1.771004 37 H 8.972722 2.479603 4.892110 4.822746 1.768408 38 H 8.692949 4.021730 2.539355 3.480363 3.449260 39 H 10.407872 4.271551 4.487454 4.651988 3.446747 40 H 13.893084 4.515336 6.118427 4.701976 6.465955 41 H 12.875872 5.759324 6.552772 6.205843 5.491405 42 H 11.941727 4.685873 3.632962 2.541508 6.705520 43 H 6.617419 5.156687 4.593951 5.158968 5.900075 44 H 11.403815 6.843410 4.766232 5.174157 7.101234 45 H 4.570839 6.836193 5.865045 6.895721 6.652785 46 H 4.586158 5.541060 4.535030 5.966400 3.686362 47 H 2.666694 8.938641 7.669751 8.971567 8.119372 48 H 2.667235 8.011641 6.728029 8.300503 5.950336 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930622 4.789798 0.000000 39 H 3.049360 4.601058 2.388798 0.000000 40 H 4.991442 6.190277 5.969483 4.938538 0.000000 41 H 4.431853 6.197468 4.713957 2.494736 4.285381 42 H 6.209034 6.989439 4.556520 5.338162 4.226646 43 H 6.830717 5.667194 6.562988 8.233759 9.336184 44 H 7.100966 8.264488 3.740770 4.579028 6.583845 45 H 7.983033 6.760863 7.384987 9.195110 11.159218 46 H 5.409473 4.816067 4.413035 5.909731 9.447328 47 H 9.682687 8.515714 8.761885 10.623752 13.249898 48 H 7.714765 7.085858 6.473792 7.966041 11.864713 41 42 43 44 45 41 H 0.000000 42 H 6.128414 0.000000 43 H 10.391948 7.462629 0.000000 44 H 5.479772 4.155134 9.288917 0.000000 45 H 11.553199 9.164803 2.250785 10.217490 0.000000 46 H 8.368599 8.082480 4.773566 7.752356 4.281213 47 H 13.082167 11.135030 4.694804 11.497473 2.449592 48 H 10.391728 10.284677 6.323477 9.390877 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897533 0.0621763 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1205349318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0807123441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3458 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2602 2150. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000528 -0.000003284 -0.000002194 2 9 0.000000289 -0.000003604 -0.000000974 3 9 0.000000197 -0.000000254 -0.000000786 4 8 -0.000000270 0.000001585 0.000000637 5 7 -0.000000512 -0.000001737 0.000002935 6 7 0.000000384 0.000000232 -0.000001290 7 7 -0.000001083 -0.000000421 0.000003928 8 7 -0.000000837 -0.000002126 0.000005334 9 7 -0.000000475 0.000005367 0.000000757 10 6 -0.000000018 -0.000000392 -0.000000078 11 6 0.000000500 -0.000000598 -0.000001917 12 6 -0.000000188 -0.000001799 0.000001441 13 6 0.000000011 -0.000000273 -0.000000365 14 6 0.000000732 0.000000944 -0.000003277 15 6 0.000000551 -0.000001203 -0.000001721 16 6 0.000000300 -0.000001956 -0.000000591 17 6 -0.000000021 0.000001319 0.000000101 18 6 0.000000264 -0.000000504 -0.000001301 19 6 0.000000347 -0.000001961 -0.000000818 20 6 -0.000000014 0.000001366 -0.000000151 21 6 -0.000000924 -0.000003363 0.000003615 22 6 0.000000615 -0.000002641 -0.000001684 23 6 0.000000142 -0.000000224 -0.000000775 24 6 0.000000239 0.000000647 -0.000000801 25 6 -0.000001383 -0.000000790 0.000005243 26 6 0.000000246 -0.000000014 -0.000000963 27 6 0.000000014 0.000002591 -0.000000511 28 6 -0.000000048 0.000001142 -0.000000444 29 6 -0.000000148 0.000003759 0.000000047 30 6 -0.000000141 0.000003116 -0.000000087 31 6 -0.000000172 0.000004288 0.000000368 32 1 0.000000700 -0.000001956 -0.000002513 33 1 -0.000000348 -0.000001668 0.000001712 34 1 -0.000000053 -0.000003407 0.000000748 35 1 0.000000574 0.000002312 -0.000002712 36 1 0.000000782 0.000001339 -0.000003367 37 1 0.000001092 0.000000754 -0.000004632 38 1 -0.000000515 0.000001425 0.000001910 39 1 -0.000000199 0.000002607 0.000000385 40 1 0.000000411 -0.000003267 -0.000001225 41 1 -0.000000132 0.000002688 0.000000063 42 1 -0.000000616 -0.000004503 0.000003101 43 1 0.000000563 -0.000003436 -0.000001657 44 1 -0.000001551 0.000000370 0.000006359 45 1 0.000000365 -0.000001484 -0.000001256 46 1 -0.000000024 0.000003089 -0.000000405 47 1 0.000000121 0.000000657 -0.000000510 48 1 -0.000000295 0.000005269 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006359 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000058 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 2.50D-11 DEPred=-2.24D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-7.28385552D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 -0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A12 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 -0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92432 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 -0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 -0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A80 2.09160 -0.00000 0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 -0.00000 0.00000 -0.00000 -0.00000 0.00555 D2 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D5 -2.88293 0.00000 0.00000 -0.00001 -0.00001 -2.88294 D6 -0.80603 -0.00000 0.00000 -0.00001 -0.00001 -0.80605 D7 1.31714 -0.00000 0.00000 -0.00001 -0.00001 1.31713 D8 3.02620 0.00000 0.00000 0.00001 0.00001 3.02621 D9 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D10 -1.01323 0.00000 0.00000 0.00002 0.00002 -1.01321 D11 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0.00000 0.00000 0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 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 0.000046 0.000004 NO Predicted change in Energy=-2.706628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742500 -1.573195 2.602384 2 9 0 -3.555962 -0.942243 1.735050 3 9 0 -6.925350 -0.954843 -1.503783 4 8 0 -0.782274 0.312664 -1.216051 5 7 0 -2.180262 1.986191 0.808028 6 7 0 1.562381 -1.045283 0.237840 7 7 0 -1.971435 2.726854 -0.301258 8 7 0 -3.793140 3.458446 0.801934 9 7 0 8.655566 0.780457 -1.744279 10 6 0 -1.502347 -0.185911 -0.116578 11 6 0 -0.864625 -1.548220 0.272384 12 6 0 -1.373786 0.812787 1.053160 13 6 0 -2.968286 -0.396087 -0.486352 14 6 0 -0.773477 -2.475666 -0.936043 15 6 0 0.490707 -1.367180 0.889005 16 6 0 -3.929218 -0.766687 0.446887 17 6 0 -3.407855 -0.222491 -1.795840 18 6 0 2.654871 -0.936554 1.066530 19 6 0 -5.260997 -0.960842 0.140639 20 6 0 -4.735435 -0.407302 -2.156515 21 6 0 -3.275381 2.425756 1.441468 22 6 0 2.395057 -1.186001 2.386773 23 6 0 -5.638985 -0.773562 -1.176832 24 6 0 3.951073 -0.572954 0.484816 25 6 0 -2.963663 3.596880 -0.256588 26 6 0 5.120248 -0.544689 1.252213 27 6 0 4.025833 -0.245081 -0.872687 28 6 0 6.330423 -0.196262 0.684980 29 6 0 5.231500 0.104045 -1.451115 30 6 0 6.392591 0.130832 -0.673637 31 6 0 7.641057 0.489417 -1.264444 32 1 0 -1.520562 -1.988221 1.024415 33 1 0 -0.330035 1.111099 1.134351 34 1 0 -1.696935 0.379136 1.994451 35 1 0 -0.096419 -2.052526 -1.673597 36 1 0 -1.753609 -2.609452 -1.390740 37 1 0 -0.395715 -3.450322 -0.632513 38 1 0 -1.018354 1.250843 -1.305943 39 1 0 -2.679200 0.058476 -2.541338 40 1 0 -5.972368 -1.243618 0.900863 41 1 0 -5.069659 -0.271765 -3.174074 42 1 0 -3.644125 1.973930 2.347063 43 1 0 3.069480 -1.164000 3.225223 44 1 0 -3.084410 4.355381 -1.011591 45 1 0 5.089821 -0.802526 2.301316 46 1 0 3.122177 -0.267611 -1.463127 47 1 0 7.229043 -0.178194 1.284242 48 1 0 5.281139 0.356908 -2.500311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430254 0.000000 3 F 8.720029 4.673647 0.000000 4 O 4.523477 4.239945 6.279072 0.000000 5 N 4.942822 3.365658 6.042352 2.975224 0.000000 6 N 2.557727 5.333825 8.665045 3.074934 4.849982 7 N 5.855511 4.485482 6.288262 2.842405 1.350076 8 N 7.009356 4.504778 5.882533 4.799325 2.183792 9 N 9.330047 12.813854 15.679097 9.464180 11.197466 10 C 3.789017 2.866688 5.650183 1.405675 2.456114 11 C 2.830614 3.122482 6.343442 2.384346 3.809183 12 C 3.545656 2.882186 6.362573 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411106 2.823411 14 C 3.953872 4.150705 6.362451 2.802368 4.992895 15 C 1.743992 4.155947 7.803420 2.978862 4.287859 16 C 5.207838 1.352592 3.580129 3.719357 3.281404 17 C 6.196308 3.606545 3.604776 2.741573 3.628415 18 C 2.534032 6.246710 9.919046 4.310996 5.655773 19 C 6.517449 2.334446 2.339708 4.849884 4.315245 20 C 7.349435 4.101414 2.349807 4.126778 4.587617 21 C 5.786425 3.392393 5.781455 4.212261 1.339309 22 C 1.710950 5.991559 10.102467 5.032074 5.786949 23 C 7.459574 3.584201 1.339588 4.976852 4.849605 24 C 3.972344 7.619385 11.063315 5.107038 6.651839 25 C 6.974170 4.992102 6.161870 4.057722 2.083613 26 C 4.695259 8.698724 12.363664 6.455009 7.739515 27 C 4.961883 8.047978 10.992291 4.852512 6.805806 28 C 6.066075 9.969942 13.456658 7.379931 8.786922 29 C 6.276552 9.405629 12.202993 6.021981 7.973733 30 C 6.749781 10.292083 13.387883 7.197636 8.895589 31 C 8.172932 11.679891 14.639789 8.425325 10.148586 32 H 2.789926 2.396231 6.055691 3.295273 4.034598 33 H 3.242051 3.870873 7.397706 2.523174 2.072586 34 H 3.183085 2.295499 6.430666 3.338913 2.055196 35 H 4.383784 4.981971 6.918674 2.504769 5.178040 36 H 4.821766 3.974748 5.431153 3.084278 5.112392 37 H 3.909437 4.677924 7.044336 3.827532 5.900461 38 H 5.133305 4.527331 6.308471 0.971594 2.521834 39 H 6.389700 4.478577 4.486996 2.327944 3.896573 40 H 6.934930 2.574046 2.602669 5.817251 4.982003 41 H 8.297132 5.180765 2.588447 4.749430 5.413328 42 H 5.647103 2.981006 5.845782 4.862692 2.124070 43 H 2.443400 6.794577 11.059108 6.061473 6.582274 44 H 7.928056 5.985919 6.572180 4.656736 3.121146 45 H 4.425355 8.665433 12.604218 6.935201 7.928490 46 H 4.888332 7.435120 10.071085 3.955061 6.193031 47 H 6.764523 10.821429 14.447253 8.406760 9.666766 48 H 7.096622 9.885365 12.317149 6.198086 8.322991 6 7 8 9 10 6 N 0.000000 7 N 5.196873 0.000000 8 N 7.020212 2.251859 0.000000 9 N 7.587846 10.899722 12.985574 0.000000 10 C 3.202606 2.956070 4.401447 10.332786 0.000000 11 C 2.478810 4.453128 5.824373 10.006184 1.553662 12 C 3.569068 2.419770 3.593870 10.412234 1.543442 13 C 4.633880 3.283403 4.146985 11.750769 1.526396 14 C 2.979971 5.376270 6.881324 10.008119 2.538849 15 C 1.294650 4.923412 6.453340 8.843724 2.525640 16 C 5.502633 4.073999 4.242207 12.867465 2.558222 17 C 5.432871 3.604957 4.521744 12.105152 2.540123 18 C 1.375530 6.057566 7.807873 6.845226 4.386988 19 C 6.824592 4.961410 4.703405 14.151176 3.846314 20 C 6.767749 4.572156 4.958260 13.449893 3.829258 21 C 6.074600 2.197277 1.320427 12.458070 3.520222 22 C 2.308910 6.449976 7.897872 7.754129 4.738850 23 C 7.344031 5.144945 5.023200 14.389967 4.310597 24 C 2.447435 6.825155 8.736451 5.378926 5.500114 25 C 6.502246 1.320401 1.351911 12.047903 4.057654 26 C 3.733359 7.962928 9.781427 4.820109 6.772080 27 C 2.818189 6.717600 8.812310 4.821393 5.579962 28 C 4.863640 8.856529 10.763693 3.501653 7.873683 29 C 4.199519 7.751359 9.887991 3.502529 6.870935 30 C 5.054203 8.765554 10.816628 2.586377 7.920902 31 C 6.446896 9.916343 11.992745 1.159385 9.239887 32 H 3.318489 4.918600 5.905954 10.903432 2.133194 33 H 3.005820 2.714006 4.196860 9.441233 2.149738 34 H 3.967088 3.295058 3.911307 11.014238 2.193988 35 H 2.723921 5.314271 7.082712 9.199350 2.808058 36 H 4.011818 5.450742 6.766601 10.952963 2.749577 37 H 3.221159 6.383583 7.831424 10.052920 3.485284 38 H 3.783602 2.023949 4.125058 9.695263 1.926941 39 H 5.189713 3.555156 4.896746 11.385670 2.706321 40 H 7.566464 5.763437 5.183457 15.002337 4.704787 41 H 7.498229 5.181099 5.599341 13.839556 4.699082 42 H 6.377473 3.221550 2.147886 13.017137 3.914288 43 H 3.348119 7.279123 8.621768 7.725362 5.746816 44 H 7.233319 2.096517 2.143750 12.294062 4.891554 45 H 4.093861 8.312114 9.965492 5.620250 7.048624 46 H 2.435369 6.021764 8.175305 5.638784 4.817270 47 H 5.827338 9.777623 11.616639 3.482229 8.843050 48 H 4.826259 7.940549 10.142332 3.483925 7.210584 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889887 3.056806 0.000000 15 C 1.499975 2.873245 3.846981 2.481472 0.000000 16 C 3.167487 3.064725 1.389845 3.846012 4.482388 17 C 3.535976 3.650485 1.392162 3.571554 4.870061 18 C 3.659461 4.392089 5.858621 4.258255 2.213720 19 C 4.437393 4.369080 2.443070 4.857136 5.814402 20 C 4.710033 4.805342 2.431540 4.633011 6.124469 21 C 4.792805 2.523592 3.431267 5.994666 5.373546 22 C 3.902226 4.469659 6.135491 4.769061 2.429543 23 C 5.049240 5.067671 2.784220 5.160262 6.495628 24 C 4.918050 5.531493 6.989418 5.287771 3.573274 25 C 5.581920 3.463282 3.999575 6.491101 6.155238 26 C 6.147019 6.637382 8.274604 6.576711 4.716042 27 C 5.189021 5.829568 7.006409 5.292722 4.106066 28 C 7.332581 7.778725 9.374323 7.634710 5.959442 29 C 6.546997 7.099543 8.271480 6.555910 5.487784 30 C 7.508752 7.985205 9.377566 7.629890 6.286344 31 C 8.880340 9.313606 10.674629 8.927707 7.694921 32 H 1.090598 2.804998 2.629298 2.153865 2.109320 33 H 2.846182 1.088576 3.443640 4.165100 2.622152 34 H 2.715319 1.085590 2.893387 4.194099 3.009553 35 H 2.152047 4.156547 3.521500 1.086941 2.716863 36 H 2.163905 4.222396 2.681854 1.088718 3.431827 37 H 2.157940 4.687453 3.995978 1.088480 2.727680 38 H 3.217064 2.425612 2.680736 3.752820 3.734850 39 H 3.713648 3.897885 2.124422 3.553960 4.883448 40 H 5.155269 5.039737 3.415726 5.649835 6.464267 41 H 5.584776 5.718850 3.413953 5.321950 6.973251 42 H 4.943222 2.859524 3.755260 6.230434 5.512330 43 H 4.933971 5.326176 7.128822 5.814200 3.485580 44 H 6.436500 4.442905 4.781820 7.211749 7.010095 45 H 6.334671 6.778299 8.536356 6.903488 4.844099 46 H 4.532830 5.264280 6.169630 4.508818 3.696784 47 H 8.270931 8.662801 10.352198 8.616750 6.853836 48 H 7.006267 7.557977 8.525025 6.865041 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615364 6.742380 0.000000 19 C 1.380260 2.780153 7.969870 0.000000 20 C 2.748972 1.388059 8.079897 2.420648 0.000000 21 C 3.407108 4.184605 6.827415 4.135682 4.806605 22 C 6.628381 7.217783 1.368491 7.981915 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882763 7.712200 1.466539 9.226654 9.080720 25 C 4.524145 4.141763 7.339659 5.119410 4.773088 26 C 9.087941 9.062173 2.503222 10.448877 10.429419 27 C 8.080606 7.490824 2.473507 9.369331 8.856317 28 C 10.278244 10.049339 3.768726 11.629355 11.426803 29 C 9.395709 8.652394 3.749720 10.665840 10.004941 30 C 10.421174 9.870812 4.258879 11.732899 11.239283 31 C 11.763406 11.084569 5.685850 13.059116 12.440959 32 H 2.761758 3.825378 4.306044 3.978369 4.790931 33 H 4.117378 4.453926 3.620379 5.440109 5.704637 34 H 2.948042 4.201846 4.640074 4.234938 5.203987 35 H 4.565105 3.785443 4.040209 5.581764 4.945749 36 H 3.392039 2.932272 5.317091 4.167110 3.785124 37 H 4.566470 4.565656 4.302540 5.519624 5.515045 38 H 3.951705 2.849636 4.889367 4.998417 4.158077 39 H 3.342594 1.079652 6.516065 3.859752 2.143161 40 H 2.146629 3.858968 8.634291 1.078866 3.402497 41 H 3.828435 2.159525 8.837026 3.390982 1.079585 42 H 3.347078 4.695076 7.056063 4.011916 5.209936 43 H 7.540476 8.249448 2.209884 8.885538 9.510646 44 H 5.392257 4.655811 8.078521 5.858958 5.169127 45 H 9.207782 9.451646 2.733430 10.575113 10.796485 46 H 7.322527 6.538658 2.658011 8.563308 7.889383 47 H 11.205101 11.073955 4.641720 12.566681 12.451507 48 H 9.735457 8.736739 4.614400 10.947498 10.051566 21 22 23 24 25 21 C 0.000000 22 C 6.789128 0.000000 23 C 4.762115 8.798591 0.000000 24 C 7.882200 2.532677 9.735015 0.000000 25 C 2.086167 7.653704 5.206242 8.108685 0.000000 26 C 8.907634 3.020790 11.032394 1.398810 9.207535 27 C 8.111499 3.764152 9.684033 1.398536 7.999582 28 C 9.985926 4.400317 12.127091 2.417286 10.082386 29 C 9.280323 4.943582 10.909301 2.417778 8.988186 30 C 10.159234 5.203886 12.076007 2.792551 9.986337 31 C 11.412274 6.607490 13.340251 4.219541 11.096495 32 H 4.768282 4.222754 4.825172 5.677405 5.909049 33 H 3.240016 3.777745 6.089208 4.646054 3.879409 34 H 2.643092 4.398633 5.188979 5.923298 4.126215 35 H 6.313829 4.841995 5.709865 4.819758 6.491902 36 H 5.974153 5.788544 4.302603 6.341011 6.424103 37 H 6.864558 4.693787 5.912124 5.331250 7.509909 38 H 3.744711 5.587999 5.046297 5.588224 3.223239 39 H 4.671422 7.182136 3.363702 7.315519 4.221529 40 H 4.585880 8.498532 2.156133 9.954776 5.815704 41 H 5.639085 9.353119 2.136565 9.739188 5.283310 42 H 1.077135 6.816044 4.893466 8.224452 3.142609 43 H 7.505025 1.076257 9.765648 2.938771 8.437287 44 H 3.126887 8.501785 5.732295 8.719274 1.077002 45 H 9.007649 2.723253 11.278547 2.156183 9.526608 46 H 7.524603 4.024160 8.780427 2.138874 7.309411 47 H 10.823503 5.059513 13.114781 3.397059 10.978006 48 H 9.645299 5.881635 11.057969 3.397750 9.138298 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115557 8.060043 7.489737 8.366108 33 H 5.697465 4.984076 6.802414 6.215261 7.030182 34 H 6.919418 6.431190 8.153789 7.742791 8.521783 35 H 6.168270 4.571792 7.093159 5.752131 6.919120 36 H 7.648422 6.265827 8.688134 7.493895 8.624614 37 H 6.513120 5.466383 7.587201 6.705906 7.675119 38 H 6.888434 5.279140 7.749994 6.355855 7.521725 39 H 8.694033 6.916213 9.573261 7.985601 9.262339 40 H 11.120165 10.203263 12.349179 11.527127 12.540350 41 H 11.113087 9.382168 12.035775 10.451014 11.738716 42 H 9.184572 8.609242 10.342333 9.833582 10.642241 43 H 2.912381 4.307191 4.245362 5.305695 5.284010 44 H 9.820992 8.469893 10.594096 9.349941 10.381453 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347396 3.321931 0.000000 34 H 9.890938 2.564461 1.773120 0.000000 35 H 8.154595 3.051489 4.236469 4.682863 0.000000 36 H 9.893367 2.504638 4.716476 4.516015 1.771004 37 H 8.972769 2.479602 4.892104 4.822744 1.768409 38 H 8.692922 4.021730 2.539360 3.480366 3.449257 39 H 10.407876 4.271534 4.487458 4.651994 3.446746 40 H 13.893067 4.515338 6.118425 4.701978 6.465984 41 H 12.875885 5.759307 6.552776 6.205851 5.491417 42 H 11.941612 4.685889 3.632951 2.541505 6.705540 43 H 6.617418 5.156684 4.593966 5.158952 5.900071 44 H 11.403739 6.843407 4.766236 5.174156 7.101239 45 H 4.570839 6.836191 5.865033 6.895690 6.652783 46 H 4.586158 5.541064 4.534921 5.966319 3.686405 47 H 2.666694 8.938641 7.669708 8.971516 8.119380 48 H 2.667234 8.011646 6.727916 8.300416 5.950375 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930607 4.789795 0.000000 39 H 3.049334 4.601042 2.388796 0.000000 40 H 4.991480 6.190302 5.969471 4.938538 0.000000 41 H 4.431845 6.197461 4.713950 2.494737 4.285381 42 H 6.209075 6.989460 4.556532 5.338212 4.226680 43 H 6.830713 5.667184 6.563027 8.233772 9.336167 44 H 7.100963 8.264489 3.740774 4.579051 6.583811 45 H 7.983031 6.760863 7.385014 9.195124 11.159205 46 H 5.409506 4.816132 4.412981 5.909725 9.447316 47 H 9.682695 8.515733 8.761893 10.623764 13.249882 48 H 7.714799 7.085926 6.473735 7.966037 11.864700 41 42 43 44 45 41 H 0.000000 42 H 6.128478 0.000000 43 H 10.391953 7.462590 0.000000 44 H 5.479783 4.155135 9.288946 0.000000 45 H 11.553209 9.164748 2.250787 10.217504 0.000000 46 H 8.368605 8.082381 4.773564 7.752268 4.281213 47 H 13.082180 11.134945 4.694804 11.497454 2.449593 48 H 10.391738 10.284558 6.323475 9.390766 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1214290848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0816065142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2791 2603. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3650 2941. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000770 -0.000003455 -0.000001974 2 9 0.000000486 -0.000003620 -0.000000960 3 9 0.000000201 -0.000000249 -0.000000805 4 8 -0.000000138 0.000001243 0.000000593 5 7 -0.000000829 -0.000001984 0.000003129 6 7 0.000000272 0.000000144 -0.000001511 7 7 -0.000000846 -0.000000078 0.000004146 8 7 -0.000001517 -0.000002703 0.000004956 9 7 -0.000000321 0.000005297 0.000000711 10 6 0.000000052 -0.000000318 0.000000026 11 6 0.000000502 -0.000000742 -0.000002010 12 6 -0.000000317 -0.000002075 0.000001237 13 6 0.000000138 -0.000000391 -0.000000106 14 6 0.000000766 0.000001140 -0.000003221 15 6 0.000000398 -0.000000932 -0.000001861 16 6 0.000000200 -0.000001935 -0.000000829 17 6 -0.000000096 0.000001361 -0.000000051 18 6 0.000000433 -0.000000672 -0.000001317 19 6 0.000000237 -0.000001985 -0.000000987 20 6 -0.000000027 0.000001423 -0.000000167 21 6 -0.000000580 -0.000002829 0.000003767 22 6 0.000000377 -0.000002370 -0.000001589 23 6 0.000000190 -0.000000323 -0.000000423 24 6 0.000000128 0.000000666 -0.000000973 25 6 -0.000001120 -0.000000472 0.000005376 26 6 0.000000192 -0.000000014 -0.000000848 27 6 -0.000000020 0.000002534 -0.000000329 28 6 0.000000199 0.000001224 -0.000000550 29 6 -0.000000145 0.000003789 -0.000000067 30 6 -0.000000097 0.000003051 0.000000012 31 6 -0.000000358 0.000004380 0.000000403 32 1 0.000000688 -0.000001918 -0.000002553 33 1 -0.000000341 -0.000001713 0.000001685 34 1 -0.000000043 -0.000003272 0.000000779 35 1 0.000000550 0.000002260 -0.000002690 36 1 0.000000749 0.000001331 -0.000003399 37 1 0.000001096 0.000000727 -0.000004619 38 1 -0.000000539 0.000001518 0.000001955 39 1 -0.000000196 0.000002633 0.000000358 40 1 0.000000467 -0.000003266 -0.000001273 41 1 -0.000000113 0.000002698 0.000000036 42 1 -0.000000514 -0.000004468 0.000003070 43 1 0.000000517 -0.000003452 -0.000001640 44 1 -0.000001571 0.000000350 0.000006360 45 1 0.000000369 -0.000001477 -0.000001264 46 1 -0.000000031 0.000003070 -0.000000411 47 1 0.000000076 0.000000648 -0.000000523 48 1 -0.000000295 0.000005224 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006360 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000064 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= -1.77D-11 DEPred=-2.71D-11 R= 6.55D-01 Trust test= 6.55D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-8.64025759D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850072D-03 Quartic linear search produced a step of -0.29773. Iteration 1 RMS(Cart)= 0.00001214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 -0.00000 0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 -0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 -0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 -0.00000 0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 -0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 -0.00000 0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 -0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 -0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 -0.00000 0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 -0.00000 0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 -0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 -0.00000 0.00000 0.00000 2.64111 R50 2.04162 -0.00000 -0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 -0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 -0.00000 0.00000 -0.00000 1.55971 A2 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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 0.000012 0.000004 NO Predicted change in Energy=-1.411297D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573181 2.602388 2 9 0 -3.555963 -0.942256 1.735046 3 9 0 -6.925345 -0.954851 -1.503794 4 8 0 -0.782273 0.312674 -1.216043 5 7 0 -2.180272 1.986192 0.808036 6 7 0 1.562383 -1.045278 0.237841 7 7 0 -1.971439 2.726862 -0.301243 8 7 0 -3.793160 3.458437 0.801935 9 7 0 8.655574 0.780427 -1.744290 10 6 0 -1.502347 -0.185906 -0.116573 11 6 0 -0.864623 -1.548214 0.272386 12 6 0 -1.373794 0.812789 1.053168 13 6 0 -2.968285 -0.396085 -0.486352 14 6 0 -0.773472 -2.475658 -0.936042 15 6 0 0.490709 -1.367172 0.889008 16 6 0 -3.929217 -0.766694 0.446883 17 6 0 -3.407852 -0.222483 -1.795840 18 6 0 2.654873 -0.936546 1.066531 19 6 0 -5.260995 -0.960853 0.140631 20 6 0 -4.735430 -0.407297 -2.156518 21 6 0 -3.275399 2.425748 1.441469 22 6 0 2.395058 -1.185986 2.386775 23 6 0 -5.638981 -0.773566 -1.176839 24 6 0 3.951075 -0.572952 0.484814 25 6 0 -2.963673 3.596882 -0.256578 26 6 0 5.120250 -0.544681 1.252212 27 6 0 4.025837 -0.245091 -0.872691 28 6 0 6.330426 -0.196262 0.684977 29 6 0 5.231505 0.104027 -1.451122 30 6 0 6.392596 0.130819 -0.673643 31 6 0 7.641063 0.489396 -1.264453 32 1 0 -1.520559 -1.988217 1.024416 33 1 0 -0.330044 1.111105 1.134364 34 1 0 -1.696945 0.379135 1.994456 35 1 0 -0.096414 -2.052516 -1.673595 36 1 0 -1.753604 -2.609444 -1.390740 37 1 0 -0.395710 -3.450314 -0.632513 38 1 0 -1.018353 1.250853 -1.305933 39 1 0 -2.679196 0.058492 -2.541335 40 1 0 -5.972366 -1.243636 0.900852 41 1 0 -5.069653 -0.271755 -3.174078 42 1 0 -3.644147 1.973916 2.347059 43 1 0 3.069481 -1.163982 3.225225 44 1 0 -3.084418 4.355385 -1.011579 45 1 0 5.089822 -0.802509 2.301318 46 1 0 3.122182 -0.267626 -1.463131 47 1 0 7.229046 -0.178189 1.284239 48 1 0 5.281146 0.356880 -2.500320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430254 0.000000 3 F 8.720031 4.673647 0.000000 4 O 4.523472 4.239944 6.279073 0.000000 5 N 4.942818 3.365662 6.042351 2.975225 0.000000 6 N 2.557727 5.333825 8.665044 3.074934 4.849990 7 N 5.855504 4.485490 6.288269 2.842408 1.350076 8 N 7.009353 4.504781 5.882523 4.799323 2.183792 9 N 9.330047 12.813861 15.679096 9.464184 11.197491 10 C 3.789014 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122478 6.343441 2.384346 3.809184 12 C 3.545651 2.882187 6.362572 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411107 2.823411 14 C 3.953875 4.150697 6.362447 2.802369 4.992896 15 C 1.743993 4.155946 7.803420 2.978859 4.287861 16 C 5.207839 1.352592 3.580129 3.719357 3.281406 17 C 6.196308 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246713 9.919046 4.310993 5.655780 19 C 6.517451 2.334446 2.339707 4.849885 4.315247 20 C 7.349436 4.101414 2.349807 4.126779 4.587615 21 C 5.786423 3.392396 5.781447 4.212260 1.339309 22 C 1.710950 5.991561 10.102468 5.032068 5.786949 23 C 7.459575 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619389 11.063314 5.107038 6.651851 25 C 6.974165 4.992109 6.161872 4.057722 2.083613 26 C 4.695260 8.698728 12.363663 6.455007 7.739525 27 C 4.961883 8.047983 10.992290 4.852516 6.805826 28 C 6.066075 9.969947 13.456658 7.379931 8.786936 29 C 6.276552 9.405634 12.202991 6.021986 7.973756 30 C 6.749781 10.292089 13.387882 7.197639 8.895609 31 C 8.172932 11.679898 14.639788 8.425329 10.148608 32 H 2.789928 2.396225 6.055691 3.295273 4.034597 33 H 3.242042 3.870873 7.397705 2.523176 2.072586 34 H 3.183084 2.295499 6.430664 3.338914 2.055196 35 H 4.383785 4.981966 6.918670 2.504771 5.178042 36 H 4.821769 3.974739 5.431148 3.084279 5.112391 37 H 3.909442 4.677915 7.044331 3.827534 5.900461 38 H 5.133298 4.527333 6.308473 0.971594 2.521834 39 H 6.389700 4.478577 4.486996 2.327945 3.896569 40 H 6.934932 2.574047 2.602669 5.817251 4.982006 41 H 8.297133 5.180765 2.588447 4.749430 5.413325 42 H 5.647104 2.981006 5.845768 4.862689 2.124070 43 H 2.443400 6.794579 11.059110 6.061467 6.582272 44 H 7.928049 5.985926 6.572185 4.656737 3.121146 45 H 4.425355 8.665436 12.604218 6.935197 7.928494 46 H 4.888332 7.435124 10.071084 3.955068 6.193054 47 H 6.764523 10.821434 14.447253 8.406759 9.666778 48 H 7.096622 9.885371 12.317147 6.198094 8.323019 6 7 8 9 10 6 N 0.000000 7 N 5.196879 0.000000 8 N 7.020219 2.251859 0.000000 9 N 7.587846 10.899743 12.985606 0.000000 10 C 3.202608 2.956073 4.401444 10.332793 0.000000 11 C 2.478809 4.453130 5.824371 10.006183 1.553662 12 C 3.569076 2.419770 3.593870 10.412254 1.543442 13 C 4.633881 3.283408 4.146979 11.750773 1.526396 14 C 2.979968 5.376273 6.881320 10.008110 2.538849 15 C 1.294650 4.923412 6.453341 8.843724 2.525640 16 C 5.502634 4.074006 4.242205 12.867470 2.558222 17 C 5.432870 3.604960 4.521733 12.105153 2.540123 18 C 1.375531 6.057568 7.807881 6.845226 4.386989 19 C 6.824592 4.961418 4.703401 14.151179 3.846314 20 C 6.767749 4.572160 4.958247 13.449892 3.829258 21 C 6.074609 2.197277 1.320427 12.458100 3.520219 22 C 2.308910 6.449971 7.897874 7.754130 4.738848 23 C 7.344030 5.144952 5.023191 14.389968 4.310597 24 C 2.447435 6.825163 8.736466 5.378926 5.500117 25 C 6.502252 1.320401 1.351911 12.047930 4.057654 26 C 3.733359 7.962932 9.781441 4.820109 6.772082 27 C 2.818189 6.717618 8.812333 4.821393 5.579968 28 C 4.863641 8.856537 10.763712 3.501652 7.873686 29 C 4.199518 7.751380 9.888018 3.502529 6.870942 30 C 5.054203 8.765570 10.816653 2.586377 7.920907 31 C 6.446896 9.916362 11.992774 1.159385 9.239892 32 H 3.318489 4.918602 5.905950 10.903431 2.133194 33 H 3.005831 2.714004 4.196861 9.441257 2.149738 34 H 3.967098 3.295058 3.911307 11.014259 2.193988 35 H 2.723917 5.314275 7.082709 9.199340 2.808059 36 H 4.011815 5.450745 6.766594 10.952954 2.749576 37 H 3.221155 6.383586 7.831420 10.052908 3.485283 38 H 3.783603 2.023951 4.125056 9.695273 1.926941 39 H 5.189713 3.555156 4.896733 11.385670 2.706321 40 H 7.566463 5.763446 5.183456 15.002341 4.704787 41 H 7.498228 5.181102 5.599325 13.839553 4.699082 42 H 6.377482 3.221550 2.147887 13.017169 3.914284 43 H 3.348119 7.279116 8.621771 7.725363 5.746814 44 H 7.233323 2.096517 2.143750 12.294088 4.891555 45 H 4.093862 8.312111 9.965499 5.620250 7.048623 46 H 2.435369 6.021787 8.175330 5.638785 4.817278 47 H 5.827338 9.777628 11.616656 3.482228 8.843052 48 H 4.826258 7.940576 10.142365 3.483926 7.210592 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524658 0.000000 14 C 1.526028 3.889888 3.056803 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167485 3.064725 1.389845 3.846007 4.482388 17 C 3.535977 3.650483 1.392163 3.571555 4.870061 18 C 3.659461 4.392096 5.858621 4.258252 2.213720 19 C 4.437391 4.369080 2.443070 4.857131 5.814401 20 C 4.710034 4.805340 2.431540 4.633011 6.124469 21 C 4.792804 2.523592 3.431261 5.994663 5.373549 22 C 3.902226 4.469659 6.135491 4.769062 2.429543 23 C 5.049240 5.067670 2.784220 5.160259 6.495628 24 C 4.918050 5.531504 6.989420 5.287766 3.573275 25 C 5.581920 3.463282 3.999575 6.491101 6.155238 26 C 6.147019 6.637390 8.274605 6.576708 4.716043 27 C 5.189021 5.829585 7.006411 5.292713 4.106066 28 C 7.332581 7.778737 9.374325 7.634705 5.959443 29 C 6.546996 7.099562 8.271484 6.555901 5.487784 30 C 7.508752 7.985222 9.377568 7.629883 6.286344 31 C 8.880340 9.313624 10.674633 8.927699 7.694920 32 H 1.090598 2.804996 2.629299 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165102 2.622154 34 H 2.715319 1.085590 2.893385 4.194099 3.009557 35 H 2.152047 4.156550 3.521498 1.086941 2.716862 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727681 38 H 3.217064 2.425612 2.680737 3.752821 3.734848 39 H 3.713651 3.897883 2.124422 3.553965 4.883448 40 H 5.155267 5.039737 3.415726 5.649828 6.464267 41 H 5.584777 5.718848 3.413953 5.321951 6.973251 42 H 4.943220 2.859524 3.755251 6.230428 5.512333 43 H 4.933971 5.326176 7.128821 5.814201 3.485580 44 H 6.436501 4.442905 4.781822 7.211750 7.010094 45 H 6.334671 6.778303 8.536356 6.903488 4.844100 46 H 4.532829 5.264300 6.169634 4.508808 3.696783 47 H 8.270931 8.662811 10.352199 8.616746 6.853837 48 H 7.006266 7.557999 8.525029 6.865030 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615365 6.742380 0.000000 19 C 1.380260 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407105 4.184596 6.827424 4.135678 4.806594 22 C 6.628382 7.217782 1.368491 7.981917 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882765 7.712200 1.466539 9.226655 9.080719 25 C 4.524150 4.141760 7.339663 5.119415 4.773086 26 C 9.087943 9.062172 2.503222 10.448878 10.429418 27 C 8.080609 7.490824 2.473507 9.369332 8.856316 28 C 10.278247 10.049338 3.768726 11.629357 11.426802 29 C 9.395712 8.652394 3.749720 10.665842 10.004940 30 C 10.421177 9.870812 4.258879 11.732901 11.239282 31 C 11.763411 11.084569 5.685850 13.059119 12.440958 32 H 2.761756 3.825381 4.306044 3.978368 4.790934 33 H 4.117378 4.453926 3.620387 5.440109 5.704636 34 H 2.948041 4.201844 4.640084 4.234936 5.203984 35 H 4.565101 3.785444 4.040205 5.581759 4.945749 36 H 3.392032 2.932273 5.317089 4.167102 3.785123 37 H 4.566463 4.565657 4.302538 5.519616 5.515045 38 H 3.951707 2.849637 4.889365 4.998419 4.158078 39 H 3.342594 1.079652 6.516064 3.859752 2.143161 40 H 2.146629 3.858968 8.634292 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347070 4.695063 7.056075 4.011906 5.209922 43 H 7.540478 8.249446 2.209884 8.885540 9.510646 44 H 5.392263 4.655809 8.078523 5.858964 5.169127 45 H 9.207784 9.451645 2.733431 10.575115 10.796484 46 H 7.322530 6.538660 2.658011 8.563309 7.889383 47 H 11.205104 11.073954 4.641720 12.566683 12.451506 48 H 9.735462 8.736740 4.614400 10.947500 10.051565 21 22 23 24 25 21 C 0.000000 22 C 6.789132 0.000000 23 C 4.762108 8.798592 0.000000 24 C 7.882216 2.532677 9.735015 0.000000 25 C 2.086167 7.653701 5.206243 8.108695 0.000000 26 C 8.907648 3.020791 11.032394 1.398810 9.207541 27 C 8.111521 3.764152 9.684033 1.398536 7.999601 28 C 9.985945 4.400317 12.127091 2.417286 10.082398 29 C 9.280350 4.943583 10.909301 2.417778 8.988210 30 C 10.159258 5.203887 12.076007 2.792551 9.986356 31 C 11.412302 6.607491 13.340252 4.219542 11.096519 32 H 4.768279 4.222755 4.825173 5.677405 5.909049 33 H 3.240018 3.777743 6.089208 4.646068 3.879409 34 H 2.643092 4.398637 5.188976 5.923312 4.126215 35 H 6.313827 4.841994 5.709862 4.819752 6.491903 36 H 5.974147 5.788545 4.302598 6.341007 6.424102 37 H 6.864555 4.693790 5.912119 5.331245 7.509909 38 H 3.744710 5.587992 5.046299 5.588225 3.223239 39 H 4.671412 7.182134 3.363702 7.315518 4.221522 40 H 4.585878 8.498534 2.156133 9.954777 5.815711 41 H 5.639073 9.353118 2.136565 9.739186 5.283305 42 H 1.077135 6.816051 4.893453 8.224469 3.142609 43 H 7.505028 1.076257 9.765649 2.938771 8.437282 44 H 3.126886 8.501780 5.732299 8.719281 1.077002 45 H 9.007658 2.723254 11.278547 2.156183 9.526608 46 H 7.524627 4.024161 8.780427 2.138874 7.309434 47 H 10.823520 5.059514 13.114782 3.397059 10.978015 48 H 9.645329 5.881635 11.057968 3.397750 9.138328 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799709 6.115556 8.060043 7.489736 8.366107 33 H 5.697475 4.984099 6.802428 6.215286 7.030202 34 H 6.919430 6.431208 8.153803 7.742810 8.521801 35 H 6.168265 4.571782 7.093153 5.752121 6.919112 36 H 7.648419 6.265818 8.688130 7.493885 8.624607 37 H 6.513118 5.466371 7.587196 6.705893 7.675109 38 H 6.888433 5.279148 7.749995 6.355865 7.521731 39 H 8.694032 6.916214 9.573259 7.985602 9.262339 40 H 11.120168 10.203265 12.349182 11.527129 12.540353 41 H 11.113085 9.382166 12.035772 10.451012 11.738713 42 H 9.184589 8.609265 10.342355 9.833609 10.642268 43 H 2.912382 4.307191 4.245363 5.305696 5.284011 44 H 9.820997 8.469912 10.594106 9.349964 10.381472 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347419 3.321929 0.000000 34 H 9.890958 2.564458 1.773120 0.000000 35 H 8.154586 3.051489 4.236474 4.682865 0.000000 36 H 9.893358 2.504638 4.716477 4.516013 1.771004 37 H 8.972758 2.479602 4.892106 4.822744 1.768409 38 H 8.692930 4.021730 2.539360 3.480366 3.449259 39 H 10.407875 4.271538 4.487458 4.651992 3.446751 40 H 13.893070 4.515335 6.118425 4.701976 6.465978 41 H 12.875882 5.759311 6.552776 6.205849 5.491417 42 H 11.941641 4.685884 3.632953 2.541505 6.705536 43 H 6.617419 5.156685 4.593962 5.158956 5.900070 44 H 11.403761 6.843407 4.766236 5.174156 7.101242 45 H 4.570839 6.836192 5.865036 6.895698 6.652781 46 H 4.586158 5.541062 4.534947 5.966338 3.686392 47 H 2.666694 8.938641 7.669719 8.971530 8.119375 48 H 2.667234 8.011644 6.727945 8.300437 5.950362 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930608 4.789796 0.000000 39 H 3.049340 4.601047 2.388795 0.000000 40 H 4.991471 6.190293 5.969474 4.938538 0.000000 41 H 4.431847 6.197462 4.713950 2.494736 4.285381 42 H 6.209065 6.989454 4.556530 5.338200 4.226673 43 H 6.830714 5.667187 6.563019 8.233769 9.336170 44 H 7.100964 8.264489 3.740774 4.579046 6.583819 45 H 7.983031 6.760865 7.385009 9.195121 11.159207 46 H 5.409495 4.816118 4.412995 5.909726 9.447318 47 H 9.682692 8.515729 8.761892 10.623761 13.249885 48 H 7.714788 7.085910 6.473750 7.966038 11.864702 41 42 43 44 45 41 H 0.000000 42 H 6.128463 0.000000 43 H 10.391952 7.462599 0.000000 44 H 5.479780 4.155135 9.288939 0.000000 45 H 11.553207 9.164761 2.250788 10.217502 0.000000 46 H 8.368603 8.082405 4.773564 7.752291 4.281213 47 H 13.082177 11.134967 4.694805 11.497462 2.449593 48 H 10.391736 10.284588 6.323476 9.390796 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212091027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0813865281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1456 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1854. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 807 237. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000613 -0.000003319 -0.000002080 2 9 0.000000372 -0.000003598 -0.000000951 3 9 0.000000178 -0.000000256 -0.000000804 4 8 -0.000000223 0.000001442 0.000000613 5 7 -0.000000541 -0.000001783 0.000003043 6 7 0.000000317 0.000000132 -0.000001383 7 7 -0.000000978 -0.000000179 0.000004059 8 7 -0.000001118 -0.000002303 0.000005200 9 7 -0.000000372 0.000005364 0.000000728 10 6 -0.000000031 -0.000000347 -0.000000015 11 6 0.000000537 -0.000000685 -0.000001935 12 6 -0.000000295 -0.000001974 0.000001324 13 6 0.000000072 -0.000000352 -0.000000266 14 6 0.000000730 0.000001055 -0.000003255 15 6 0.000000492 -0.000001051 -0.000001807 16 6 0.000000322 -0.000001980 -0.000000715 17 6 -0.000000095 0.000001371 0.000000018 18 6 0.000000371 -0.000000554 -0.000001291 19 6 0.000000248 -0.000001975 -0.000000885 20 6 0.000000017 0.000001398 -0.000000154 21 6 -0.000000880 -0.000003178 0.000003615 22 6 0.000000515 -0.000002545 -0.000001698 23 6 0.000000183 -0.000000253 -0.000000648 24 6 0.000000174 0.000000641 -0.000000850 25 6 -0.000001260 -0.000000767 0.000005251 26 6 0.000000226 -0.000000005 -0.000000913 27 6 0.000000012 0.000002553 -0.000000445 28 6 0.000000061 0.000001174 -0.000000523 29 6 -0.000000107 0.000003787 0.000000005 30 6 -0.000000094 0.000003104 -0.000000050 31 6 -0.000000353 0.000004278 0.000000419 32 1 0.000000717 -0.000001954 -0.000002528 33 1 -0.000000349 -0.000001692 0.000001657 34 1 -0.000000032 -0.000003336 0.000000804 35 1 0.000000568 0.000002294 -0.000002713 36 1 0.000000765 0.000001332 -0.000003381 37 1 0.000001097 0.000000743 -0.000004627 38 1 -0.000000491 0.000001454 0.000001961 39 1 -0.000000205 0.000002603 0.000000381 40 1 0.000000433 -0.000003269 -0.000001230 41 1 -0.000000125 0.000002686 0.000000064 42 1 -0.000000564 -0.000004484 0.000003117 43 1 0.000000547 -0.000003447 -0.000001639 44 1 -0.000001564 0.000000360 0.000006371 45 1 0.000000360 -0.000001479 -0.000001267 46 1 -0.000000034 0.000003090 -0.000000409 47 1 0.000000091 0.000000651 -0.000000516 48 1 -0.000000305 0.000005252 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006371 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000017 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -4.87D-11 DEPred=-1.41D-11 R= 3.45D+00 Trust test= 3.45D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-5.28865322D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 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-3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D102 0.00939 0.00000 0.00000 0.00000 0.00000 0.00939 D103 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 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 0.000004 0.000004 YES Predicted change in Energy=-1.119817D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573176 2.602390 2 9 0 -3.555965 -0.942258 1.735046 3 9 0 -6.925344 -0.954852 -1.503797 4 8 0 -0.782272 0.312674 -1.216039 5 7 0 -2.180273 1.986193 0.808038 6 7 0 1.562383 -1.045280 0.237841 7 7 0 -1.971435 2.726865 -0.301240 8 7 0 -3.793163 3.458435 0.801929 9 7 0 8.655573 0.780429 -1.744292 10 6 0 -1.502348 -0.185905 -0.116571 11 6 0 -0.864623 -1.548214 0.272389 12 6 0 -1.373795 0.812789 1.053171 13 6 0 -2.968285 -0.396085 -0.486351 14 6 0 -0.773473 -2.475658 -0.936039 15 6 0 0.490709 -1.367171 0.889009 16 6 0 -3.929218 -0.766696 0.446883 17 6 0 -3.407851 -0.222482 -1.795840 18 6 0 2.654873 -0.936546 1.066531 19 6 0 -5.260995 -0.960855 0.140629 20 6 0 -4.735429 -0.407296 -2.156519 21 6 0 -3.275404 2.425746 1.441465 22 6 0 2.395059 -1.185984 2.386775 23 6 0 -5.638980 -0.773567 -1.176841 24 6 0 3.951076 -0.572954 0.484813 25 6 0 -2.963671 3.596882 -0.256580 26 6 0 5.120252 -0.544686 1.252210 27 6 0 4.025837 -0.245089 -0.872691 28 6 0 6.330427 -0.196266 0.684974 29 6 0 5.231504 0.104029 -1.451122 30 6 0 6.392596 0.130818 -0.673645 31 6 0 7.641063 0.489396 -1.264455 32 1 0 -1.520559 -1.988217 1.024419 33 1 0 -0.330046 1.111105 1.134368 34 1 0 -1.696948 0.379136 1.994459 35 1 0 -0.096416 -2.052515 -1.673593 36 1 0 -1.753605 -2.609445 -1.390736 37 1 0 -0.395709 -3.450313 -0.632510 38 1 0 -1.018350 1.250854 -1.305928 39 1 0 -2.679195 0.058494 -2.541334 40 1 0 -5.972367 -1.243639 0.900849 41 1 0 -5.069651 -0.271754 -3.174078 42 1 0 -3.644156 1.973913 2.347053 43 1 0 3.069483 -1.163977 3.225225 44 1 0 -3.084413 4.355386 -1.011580 45 1 0 5.089824 -0.802517 2.301315 46 1 0 3.122180 -0.267621 -1.463130 47 1 0 7.229048 -0.178197 1.284235 48 1 0 5.281143 0.356886 -2.500320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523469 4.239944 6.279073 0.000000 5 N 4.942816 3.365665 6.042353 2.975224 0.000000 6 N 2.557727 5.333828 8.665044 3.074933 4.849992 7 N 5.855500 4.485494 6.288274 2.842408 1.350076 8 N 7.009353 4.504783 5.882520 4.799320 2.183792 9 N 9.330047 12.813863 15.679094 9.464183 11.197491 10 C 3.789013 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122478 6.343441 2.384346 3.809184 12 C 3.545649 2.882188 6.362573 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411107 2.823412 14 C 3.953876 4.150696 6.362446 2.802369 4.992896 15 C 1.743993 4.155947 7.803421 2.978857 4.287861 16 C 5.207840 1.352592 3.580129 3.719357 3.281408 17 C 6.196308 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246715 9.919046 4.310991 5.655781 19 C 6.517453 2.334446 2.339708 4.849885 4.315249 20 C 7.349437 4.101414 2.349807 4.126779 4.587615 21 C 5.786424 3.392397 5.781442 4.212257 1.339309 22 C 1.710950 5.991564 10.102469 5.032065 5.786949 23 C 7.459577 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619391 11.063314 5.107036 6.651853 25 C 6.974162 4.992112 6.161874 4.057719 2.083613 26 C 4.695259 8.698731 12.363664 6.455006 7.739528 27 C 4.961883 8.047984 10.992289 4.852514 6.805826 28 C 6.066075 9.969950 13.456658 7.379930 8.786939 29 C 6.276552 9.405636 12.202989 6.021985 7.973755 30 C 6.749781 10.292091 13.387880 7.197638 8.895610 31 C 8.172932 11.679900 14.639786 8.425327 10.148608 32 H 2.789928 2.396226 6.055693 3.295273 4.034598 33 H 3.242038 3.870874 7.397705 2.523175 2.072585 34 H 3.183084 2.295500 6.430664 3.338914 2.055196 35 H 4.383786 4.981964 6.918667 2.504770 5.178041 36 H 4.821770 3.974737 5.431146 3.084281 5.112391 37 H 3.909444 4.677914 7.044331 3.827533 5.900462 38 H 5.133293 4.527334 6.308476 0.971594 2.521832 39 H 6.389699 4.478577 4.486996 2.327945 3.896567 40 H 6.934934 2.574046 2.602669 5.817251 4.982008 41 H 8.297133 5.180765 2.588447 4.749431 5.413324 42 H 5.647107 2.981003 5.845759 4.862686 2.124070 43 H 2.443400 6.794582 11.059111 6.061464 6.582272 44 H 7.928046 5.985929 6.572189 4.656734 3.121146 45 H 4.425355 8.665440 12.604219 6.935196 7.928499 46 H 4.888332 7.435125 10.071081 3.955066 6.193052 47 H 6.764523 10.821438 14.447253 8.406758 9.666782 48 H 7.096622 9.885372 12.317144 6.198092 8.323017 6 7 8 9 10 6 N 0.000000 7 N 5.196879 0.000000 8 N 7.020221 2.251859 0.000000 9 N 7.587846 10.899739 12.985606 0.000000 10 C 3.202609 2.956074 4.401442 10.332793 0.000000 11 C 2.478809 4.453131 5.824370 10.006183 1.553662 12 C 3.569079 2.419770 3.593870 10.412256 1.543442 13 C 4.633881 3.283411 4.146977 11.750773 1.526396 14 C 2.979966 5.376274 6.881317 10.008110 2.538849 15 C 1.294650 4.923411 6.453341 8.843724 2.525640 16 C 5.502635 4.074011 4.242205 12.867470 2.558222 17 C 5.432870 3.604963 4.521727 12.105151 2.540123 18 C 1.375531 6.057566 7.807883 6.845226 4.386990 19 C 6.824593 4.961424 4.703400 14.151178 3.846314 20 C 6.767748 4.572164 4.958241 13.449890 3.829258 21 C 6.074612 2.197277 1.320427 12.458103 3.520217 22 C 2.308910 6.449967 7.897876 7.754129 4.738848 23 C 7.344030 5.144957 5.023188 14.389966 4.310597 24 C 2.447435 6.825161 8.736469 5.378926 5.500118 25 C 6.502252 1.320401 1.351911 12.047926 4.057654 26 C 3.733359 7.962931 9.781446 4.820109 6.772083 27 C 2.818189 6.717614 8.812332 4.821393 5.579968 28 C 4.863640 8.856536 10.763716 3.501652 7.873687 29 C 4.199519 7.751376 9.888017 3.502529 6.870942 30 C 5.054203 8.765566 10.816655 2.586377 7.920907 31 C 6.446896 9.916358 11.992774 1.159385 9.239893 32 H 3.318488 4.918603 5.905951 10.903431 2.133194 33 H 3.005834 2.714002 4.196862 9.441259 2.149738 34 H 3.967102 3.295058 3.911308 11.014262 2.193988 35 H 2.723916 5.314275 7.082705 9.199341 2.808058 36 H 4.011814 5.450748 6.766591 10.952955 2.749577 37 H 3.221152 6.383586 7.831418 10.052906 3.485283 38 H 3.783601 2.023950 4.125053 9.695269 1.926941 39 H 5.189712 3.555157 4.896726 11.385667 2.706321 40 H 7.566464 5.763451 5.183456 15.002341 4.704787 41 H 7.498227 5.181105 5.599318 13.839550 4.699082 42 H 6.377487 3.221550 2.147887 13.017174 3.914281 43 H 3.348119 7.279111 8.621772 7.725362 5.746813 44 H 7.233323 2.096517 2.143750 12.294082 4.891554 45 H 4.093861 8.312112 9.965507 5.620250 7.048625 46 H 2.435370 6.021781 8.175326 5.638785 4.817277 47 H 5.827338 9.777628 11.616662 3.482228 8.843053 48 H 4.826259 7.940570 10.142361 3.483926 7.210592 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056803 0.000000 15 C 1.499975 2.873248 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846005 4.482388 17 C 3.535978 3.650483 1.392163 3.571555 4.870061 18 C 3.659461 4.392098 5.858622 4.258252 2.213720 19 C 4.437391 4.369081 2.443070 4.857129 5.814402 20 C 4.710034 4.805340 2.431540 4.633011 6.124469 21 C 4.792803 2.523592 3.431257 5.994660 5.373550 22 C 3.902226 4.469660 6.135491 4.769062 2.429543 23 C 5.049240 5.067670 2.784220 5.160258 6.495629 24 C 4.918050 5.531507 6.989420 5.287765 3.573275 25 C 5.581919 3.463282 3.999576 6.491100 6.155237 26 C 6.147019 6.637394 8.274605 6.576707 4.716043 27 C 5.189021 5.829586 7.006411 5.292714 4.106066 28 C 7.332581 7.778741 9.374325 7.634704 5.959442 29 C 6.546996 7.099563 8.271483 6.555901 5.487784 30 C 7.508752 7.985224 9.377568 7.629882 6.286344 31 C 8.880340 9.313626 10.674632 8.927699 7.694920 32 H 1.090598 2.804996 2.629300 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165102 2.622154 34 H 2.715320 1.085590 2.893386 4.194100 3.009560 35 H 2.152047 4.156550 3.521496 1.086941 2.716863 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752822 3.734845 39 H 3.713652 3.897883 2.124422 3.553965 4.883448 40 H 5.155267 5.039738 3.415726 5.649826 6.464268 41 H 5.584778 5.718847 3.413953 5.321951 6.973251 42 H 4.943218 2.859524 3.755245 6.230425 5.512335 43 H 4.933971 5.326176 7.128821 5.814201 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010093 45 H 6.334670 6.778308 8.536357 6.903486 4.844099 46 H 4.532830 5.264300 6.169632 4.508809 3.696784 47 H 8.270931 8.662815 10.352200 8.616744 6.853836 48 H 7.006266 7.557999 8.525028 6.865031 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615366 6.742379 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407103 4.184590 6.827428 4.135675 4.806588 22 C 6.628384 7.217781 1.368491 7.981918 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882766 7.712199 1.466539 9.226656 9.080718 25 C 4.524152 4.141758 7.339662 5.119418 4.773085 26 C 9.087945 9.062172 2.503222 10.448880 10.429417 27 C 8.080609 7.490823 2.473507 9.369332 8.856314 28 C 10.278249 10.049338 3.768726 11.629359 11.426801 29 C 9.395712 8.652392 3.749720 10.665842 10.004938 30 C 10.421178 9.870810 4.258878 11.732901 11.239280 31 C 11.763411 11.084567 5.685850 13.059119 12.440955 32 H 2.761757 3.825382 4.306044 3.978369 4.790936 33 H 4.117379 4.453925 3.620390 5.440109 5.704636 34 H 2.948042 4.201844 4.640088 4.234937 5.203984 35 H 4.565098 3.785441 4.040205 5.581756 4.945746 36 H 3.392029 2.932274 5.317088 4.167100 3.785123 37 H 4.566463 4.565658 4.302536 5.519616 5.515045 38 H 3.951709 2.849640 4.889361 4.998422 4.158081 39 H 3.342594 1.079652 6.516063 3.859752 2.143161 40 H 2.146629 3.858968 8.634294 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347065 4.695055 7.056081 4.011899 5.209912 43 H 7.540480 8.249446 2.209884 8.885542 9.510646 44 H 5.392266 4.655809 8.078521 5.858969 5.169128 45 H 9.207786 9.451645 2.733430 10.575117 10.796484 46 H 7.322530 6.538657 2.658011 8.563308 7.889380 47 H 11.205106 11.073953 4.641720 12.566685 12.451505 48 H 9.735461 8.736737 4.614400 10.947499 10.051562 21 22 23 24 25 21 C 0.000000 22 C 6.789135 0.000000 23 C 4.762102 8.798593 0.000000 24 C 7.882220 2.532677 9.735014 0.000000 25 C 2.086167 7.653700 5.206245 8.108694 0.000000 26 C 8.907655 3.020790 11.032395 1.398810 9.207543 27 C 8.111522 3.764152 9.684032 1.398536 7.999597 28 C 9.985951 4.400317 12.127091 2.417286 10.082399 29 C 9.280351 4.943582 10.909300 2.417778 8.988206 30 C 10.159262 5.203886 12.076006 2.792551 9.986354 31 C 11.412305 6.607490 13.340250 4.219541 11.096516 32 H 4.768279 4.222755 4.825175 5.677405 5.909050 33 H 3.240019 3.777742 6.089208 4.646071 3.879408 34 H 2.643093 4.398640 5.188977 5.923316 4.126216 35 H 6.313824 4.841995 5.709859 4.819752 6.491900 36 H 5.974143 5.788545 4.302597 6.341006 6.424101 37 H 6.864553 4.693789 5.912120 5.331242 7.509908 38 H 3.744707 5.587987 5.046302 5.588222 3.223237 39 H 4.671406 7.182133 3.363702 7.315516 4.221519 40 H 4.585876 8.498536 2.156133 9.954779 5.815715 41 H 5.639066 9.353117 2.136565 9.739185 5.283303 42 H 1.077135 6.816058 4.893444 8.224476 3.142609 43 H 7.505032 1.076257 9.765650 2.938771 8.437280 44 H 3.126886 8.501777 5.732302 8.719279 1.077002 45 H 9.007667 2.723253 11.278548 2.156183 9.526611 46 H 7.524625 4.024160 8.780425 2.138874 7.309428 47 H 10.823528 5.059513 13.114782 3.397059 10.978017 48 H 9.645328 5.881635 11.057966 3.397750 9.138321 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060043 7.489736 8.366107 33 H 5.697480 4.984101 6.802432 6.215287 7.030205 34 H 6.919436 6.431210 8.153808 7.742813 8.521805 35 H 6.168265 4.571782 7.093152 5.752122 6.919112 36 H 7.648418 6.265819 8.688129 7.493886 8.624607 37 H 6.513114 5.466371 7.587193 6.705892 7.675107 38 H 6.888430 5.279144 7.749992 6.355861 7.521727 39 H 8.694030 6.916211 9.573257 7.985599 9.262336 40 H 11.120170 10.203265 12.349184 11.527129 12.540353 41 H 11.113084 9.382163 12.035770 10.451009 11.738711 42 H 9.184599 8.609269 10.342364 9.833612 10.642274 43 H 2.912382 4.307191 4.245362 5.305695 5.284010 44 H 9.820996 8.469906 10.594104 9.349957 10.381467 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347421 3.321928 0.000000 34 H 9.890961 2.564459 1.773120 0.000000 35 H 8.154586 3.051489 4.236474 4.682865 0.000000 36 H 9.893358 2.504638 4.716478 4.516013 1.771004 37 H 8.972756 2.479602 4.892106 4.822745 1.768409 38 H 8.692926 4.021730 2.539358 3.480365 3.449259 39 H 10.407872 4.271540 4.487457 4.651992 3.446749 40 H 13.893071 4.515336 6.118426 4.701977 6.465975 41 H 12.875878 5.759313 6.552775 6.205849 5.491415 42 H 11.941647 4.685883 3.632956 2.541507 6.705533 43 H 6.617418 5.156685 4.593961 5.158958 5.900071 44 H 11.403756 6.843408 4.766235 5.174157 7.101238 45 H 4.570839 6.836191 5.865041 6.895705 6.652779 46 H 4.586158 5.541063 4.534947 5.966340 3.686394 47 H 2.666694 8.938641 7.669724 8.971535 8.119374 48 H 2.667234 8.011644 6.727945 8.300439 5.950364 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930611 4.789796 0.000000 39 H 3.049342 4.601048 2.388798 0.000000 40 H 4.991467 6.190293 5.969476 4.938538 0.000000 41 H 4.431848 6.197463 4.713954 2.494737 4.285381 42 H 6.209060 6.989451 4.556527 5.338193 4.226666 43 H 6.830714 5.667187 6.563013 8.233768 9.336172 44 H 7.100964 8.264488 3.740772 4.579043 6.583825 45 H 7.983029 6.760860 7.385007 9.195120 11.159210 46 H 5.409497 4.816119 4.412989 5.909723 9.447317 47 H 9.682690 8.515725 8.761890 10.623760 13.249887 48 H 7.714789 7.085910 6.473745 7.966034 11.864701 41 42 43 44 45 41 H 0.000000 42 H 6.128453 0.000000 43 H 10.391951 7.462606 0.000000 44 H 5.479780 4.155135 9.288935 0.000000 45 H 11.553206 9.164773 2.250788 10.217504 0.000000 46 H 8.368600 8.082405 4.773564 7.752283 4.281213 47 H 13.082175 11.134977 4.694805 11.497461 2.449593 48 H 10.391731 10.284589 6.323475 9.390787 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212295384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814069608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3350 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1610 986. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 2 cycles NFock= 2 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 0.000000608 -0.000003376 -0.000002116 2 9 0.000000392 -0.000003630 -0.000000946 3 9 0.000000182 -0.000000254 -0.000000788 4 8 -0.000000252 0.000001439 0.000000602 5 7 -0.000000533 -0.000001773 0.000002827 6 7 0.000000310 0.000000205 -0.000001322 7 7 -0.000001136 -0.000000258 0.000004056 8 7 -0.000001266 -0.000002320 0.000005055 9 7 -0.000000423 0.000005308 0.000000741 10 6 0.000000023 -0.000000356 -0.000000021 11 6 0.000000534 -0.000000647 -0.000001914 12 6 -0.000000247 -0.000001958 0.000001366 13 6 0.000000082 -0.000000313 -0.000000349 14 6 0.000000737 0.000001042 -0.000003265 15 6 0.000000487 -0.000001085 -0.000001825 16 6 0.000000343 -0.000001904 -0.000000668 17 6 -0.000000072 0.000001324 0.000000053 18 6 0.000000389 -0.000000587 -0.000001338 19 6 0.000000221 -0.000001995 -0.000000886 20 6 0.000000027 0.000001401 -0.000000134 21 6 -0.000000775 -0.000003152 0.000003801 22 6 0.000000533 -0.000002478 -0.000001668 23 6 0.000000185 -0.000000257 -0.000000694 24 6 0.000000174 0.000000647 -0.000000842 25 6 -0.000001044 -0.000000736 0.000005358 26 6 0.000000180 -0.000000004 -0.000000944 27 6 -0.000000025 0.000002547 -0.000000372 28 6 0.000000025 0.000001165 -0.000000409 29 6 -0.000000203 0.000003765 -0.000000044 30 6 -0.000000149 0.000003065 -0.000000023 31 6 -0.000000117 0.000004400 0.000000323 32 1 0.000000691 -0.000001956 -0.000002531 33 1 -0.000000357 -0.000001699 0.000001695 34 1 -0.000000061 -0.000003327 0.000000774 35 1 0.000000554 0.000002286 -0.000002692 36 1 0.000000759 0.000001331 -0.000003387 37 1 0.000001096 0.000000737 -0.000004627 38 1 -0.000000518 0.000001463 0.000001924 39 1 -0.000000204 0.000002618 0.000000389 40 1 0.000000426 -0.000003272 -0.000001230 41 1 -0.000000124 0.000002690 0.000000069 42 1 -0.000000599 -0.000004502 0.000003159 43 1 0.000000541 -0.000003449 -0.000001644 44 1 -0.000001580 0.000000358 0.000006373 45 1 0.000000375 -0.000001474 -0.000001268 46 1 -0.000000028 0.000003070 -0.000000416 47 1 0.000000120 0.000000658 -0.000000519 48 1 -0.000000282 0.000005243 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006373 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000027 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 1.96D-11 DEPred=-1.12D-12 R=-1.75D+01 Trust test=-1.75D+01 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-7.33913082D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49525 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 -0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 -0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 -0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 -0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 -0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 -0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 -0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 -0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A58 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A59 2.25091 0.00000 0.00000 0.00000 0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 -0.00000 -0.00000 2.08360 A62 2.13212 -0.00000 0.00000 0.00000 0.00000 2.13212 A63 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 -0.00000 0.00000 0.00000 0.00000 2.08334 A65 2.07498 0.00000 0.00000 -0.00000 -0.00000 2.07498 A66 2.00433 0.00000 0.00000 0.00000 0.00000 2.00433 A67 2.12302 -0.00000 0.00000 0.00000 0.00000 2.12302 A68 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A70 2.09924 -0.00000 0.00000 0.00000 0.00000 2.09924 A71 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A73 2.07280 -0.00000 0.00000 0.00000 0.00000 2.07280 A74 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A75 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 -0.00000 0.00000 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-0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.046403D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742501 -1.573179 2.602385 2 9 0 -3.555961 -0.942262 1.735045 3 9 0 -6.925346 -0.954849 -1.503793 4 8 0 -0.782274 0.312676 -1.216042 5 7 0 -2.180272 1.986192 0.808040 6 7 0 1.562383 -1.045280 0.237838 7 7 0 -1.971439 2.726863 -0.301239 8 7 0 -3.793162 3.458434 0.801938 9 7 0 8.655577 0.780424 -1.744288 10 6 0 -1.502348 -0.185905 -0.116573 11 6 0 -0.864623 -1.548214 0.272384 12 6 0 -1.373794 0.812788 1.053170 13 6 0 -2.968285 -0.396084 -0.486352 14 6 0 -0.773473 -2.475655 -0.936047 15 6 0 0.490709 -1.367173 0.889005 16 6 0 -3.929217 -0.766697 0.446883 17 6 0 -3.407854 -0.222478 -1.795839 18 6 0 2.654873 -0.936546 1.066529 19 6 0 -5.260995 -0.960855 0.140631 20 6 0 -4.735432 -0.407291 -2.156517 21 6 0 -3.275401 2.425745 1.441472 22 6 0 2.395057 -1.185985 2.386773 23 6 0 -5.638981 -0.773564 -1.176838 24 6 0 3.951076 -0.572953 0.484813 25 6 0 -2.963674 3.596882 -0.256574 26 6 0 5.120248 -0.544667 1.252215 27 6 0 4.025842 -0.245108 -0.872696 28 6 0 6.330424 -0.196248 0.684981 29 6 0 5.231510 0.104009 -1.451126 30 6 0 6.392598 0.130816 -0.673643 31 6 0 7.641066 0.489393 -1.264452 32 1 0 -1.520558 -1.988220 1.024413 33 1 0 -0.330045 1.111103 1.134365 34 1 0 -1.696945 0.379133 1.994457 35 1 0 -0.096416 -2.052511 -1.673600 36 1 0 -1.753605 -2.609442 -1.390744 37 1 0 -0.395708 -3.450311 -0.632520 38 1 0 -1.018352 1.250856 -1.305929 39 1 0 -2.679198 0.058499 -2.541334 40 1 0 -5.972365 -1.243641 0.900851 41 1 0 -5.069656 -0.271747 -3.174075 42 1 0 -3.644150 1.973912 2.347061 43 1 0 3.069480 -1.163980 3.225224 44 1 0 -3.084418 4.355386 -1.011573 45 1 0 5.089816 -0.802481 2.301324 46 1 0 3.122189 -0.267654 -1.463140 47 1 0 7.229042 -0.178164 1.284246 48 1 0 5.281154 0.356850 -2.500327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430250 0.000000 3 F 8.720029 4.673648 0.000000 4 O 4.523469 4.239944 6.279073 0.000000 5 N 4.942813 3.365665 6.042352 2.975225 0.000000 6 N 2.557727 5.333825 8.665045 3.074936 4.849992 7 N 5.855499 4.485493 6.288270 2.842407 1.350076 8 N 7.009350 4.504784 5.882520 4.799321 2.183792 9 N 9.330047 12.813863 15.679100 9.464188 11.197494 10 C 3.789012 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122476 6.343441 2.384346 3.809184 12 C 3.545647 2.882188 6.362572 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823412 14 C 3.953877 4.150695 6.362447 2.802368 4.992895 15 C 1.743993 4.155945 7.803420 2.978859 4.287861 16 C 5.207836 1.352592 3.580129 3.719357 3.281408 17 C 6.196306 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246712 9.919046 4.310994 5.655780 19 C 6.517449 2.334446 2.339708 4.849885 4.315249 20 C 7.349435 4.101414 2.349807 4.126779 4.587614 21 C 5.786420 3.392399 5.781444 4.212258 1.339309 22 C 1.710950 5.991559 10.102467 5.032066 5.786946 23 C 7.459573 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619388 11.063316 5.107039 6.651852 25 C 6.974160 4.992112 6.161871 4.057720 2.083613 26 C 4.695259 8.698725 12.363663 6.455005 7.739517 27 C 4.961883 8.047986 10.992294 4.852524 6.805838 28 C 6.066075 9.969944 13.456658 7.379930 8.786930 29 C 6.276553 9.405638 12.202996 6.021994 7.973767 30 C 6.749781 10.292089 13.387884 7.197642 8.895611 31 C 8.172932 11.679899 14.639791 8.425333 10.148611 32 H 2.789927 2.396224 6.055692 3.295273 4.034599 33 H 3.242037 3.870874 7.397705 2.523175 2.072586 34 H 3.183080 2.295500 6.430664 3.338914 2.055196 35 H 4.383787 4.981964 6.918669 2.504769 5.178041 36 H 4.821770 3.974737 5.431148 3.084279 5.112391 37 H 3.909445 4.677913 7.044332 3.827532 5.900462 38 H 5.133293 4.527334 6.308475 0.971594 2.521833 39 H 6.389698 4.478577 4.486996 2.327945 3.896567 40 H 6.934930 2.574047 2.602669 5.817251 4.982008 41 H 8.297132 5.180765 2.588447 4.749430 5.413323 42 H 5.647101 2.981008 5.845765 4.862688 2.124070 43 H 2.443400 6.794576 11.059109 6.061465 6.582269 44 H 7.928045 5.985929 6.572184 4.656735 3.121146 45 H 4.425354 8.665430 12.604216 6.935192 7.928479 46 H 4.888333 7.435131 10.071090 3.955082 6.193075 47 H 6.764522 10.821430 14.447252 8.406756 9.666767 48 H 7.096623 9.885377 12.317154 6.198104 8.323036 6 7 8 9 10 6 N 0.000000 7 N 5.196880 0.000000 8 N 7.020221 2.251859 0.000000 9 N 7.587846 10.899747 12.985611 0.000000 10 C 3.202610 2.956073 4.401443 10.332796 0.000000 11 C 2.478809 4.453130 5.824371 10.006184 1.553662 12 C 3.569078 2.419770 3.593870 10.412257 1.543442 13 C 4.633882 3.283409 4.146978 11.750776 1.526396 14 C 2.979967 5.376273 6.881318 10.008111 2.538849 15 C 1.294650 4.923412 6.453341 8.843724 2.525640 16 C 5.502634 4.074008 4.242206 12.867473 2.558221 17 C 5.432872 3.604960 4.521728 12.105157 2.540123 18 C 1.375531 6.057567 7.807881 6.845227 4.386989 19 C 6.824593 4.961421 4.703401 14.151182 3.846314 20 C 6.767750 4.572159 4.958242 13.449896 3.829258 21 C 6.074611 2.197278 1.320427 12.458105 3.520218 22 C 2.308909 6.449967 7.897872 7.754130 4.738847 23 C 7.344031 5.144953 5.023188 14.389971 4.310597 24 C 2.447436 6.825163 8.736468 5.378927 5.500118 25 C 6.502253 1.320400 1.351911 12.047934 4.057654 26 C 3.733359 7.962923 9.781433 4.820109 6.772080 27 C 2.818189 6.717630 8.812346 4.821393 5.579974 28 C 4.863641 8.856531 10.763706 3.501653 7.873685 29 C 4.199519 7.751392 9.888031 3.502529 6.870948 30 C 5.054203 8.765572 10.816657 2.586377 7.920909 31 C 6.446897 9.916365 11.992778 1.159385 9.239895 32 H 3.318488 4.918603 5.905951 10.903432 2.133194 33 H 3.005833 2.714004 4.196862 9.441260 2.149738 34 H 3.967100 3.295058 3.911307 11.014262 2.193989 35 H 2.723917 5.314273 7.082706 9.199342 2.808058 36 H 4.011815 5.450746 6.766592 10.952956 2.749576 37 H 3.221153 6.383585 7.831419 10.052906 3.485283 38 H 3.783603 2.023950 4.125054 9.695275 1.926941 39 H 5.189715 3.555154 4.896728 11.385675 2.706321 40 H 7.566464 5.763449 5.183457 15.002343 4.704786 41 H 7.498230 5.181100 5.599319 13.839558 4.699082 42 H 6.377485 3.221551 2.147887 13.017174 3.914284 43 H 3.348119 7.279111 8.621768 7.725363 5.746812 44 H 7.233324 2.096517 2.143750 12.294092 4.891554 45 H 4.093862 8.312095 9.965483 5.620250 7.048618 46 H 2.435369 6.021810 8.175352 5.638785 4.817288 47 H 5.827339 9.777616 11.616645 3.482228 8.843049 48 H 4.826259 7.940595 10.142385 3.483926 7.210601 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524658 0.000000 14 C 1.526028 3.889888 3.056803 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167484 3.064725 1.389845 3.846005 4.482387 17 C 3.535978 3.650483 1.392162 3.571556 4.870062 18 C 3.659461 4.392096 5.858621 4.258253 2.213720 19 C 4.437390 4.369080 2.443070 4.857130 5.814401 20 C 4.710034 4.805340 2.431539 4.633012 6.124469 21 C 4.792804 2.523592 3.431260 5.994661 5.373549 22 C 3.902226 4.469657 6.135490 4.769063 2.429543 23 C 5.049240 5.067669 2.784220 5.160259 6.495628 24 C 4.918050 5.531505 6.989421 5.287767 3.573275 25 C 5.581919 3.463282 3.999575 6.491100 6.155237 26 C 6.147020 6.637385 8.274603 6.576712 4.716043 27 C 5.189021 5.829594 7.006417 5.292710 4.106066 28 C 7.332582 7.778734 9.374324 7.634709 5.959443 29 C 6.546997 7.099571 8.271489 6.555898 5.487785 30 C 7.508753 7.985225 9.377571 7.629883 6.286344 31 C 8.880341 9.313627 10.674636 8.927700 7.694921 32 H 1.090598 2.804997 2.629300 2.153865 2.109320 33 H 2.846182 1.088576 3.443639 4.165102 2.622153 34 H 2.715320 1.085590 2.893386 4.194100 3.009558 35 H 2.152047 4.156549 3.521496 1.086941 2.716863 36 H 2.163905 4.222396 2.681851 1.088718 3.431827 37 H 2.157940 4.687453 3.995976 1.088480 2.727681 38 H 3.217063 2.425611 2.680739 3.752821 3.734846 39 H 3.713652 3.897882 2.124422 3.553966 4.883449 40 H 5.155266 5.039738 3.415726 5.649827 6.464266 41 H 5.584778 5.718847 3.413953 5.321952 6.973252 42 H 4.943220 2.859524 3.755250 6.230428 5.512334 43 H 4.933971 5.326173 7.128819 5.814202 3.485579 44 H 6.436500 4.442904 4.781821 7.211748 7.010093 45 H 6.334672 6.778292 8.536352 6.903495 4.844100 46 H 4.532830 5.264317 6.169642 4.508800 3.696783 47 H 8.270932 8.662803 10.352197 8.616751 6.853837 48 H 7.006266 7.558012 8.525037 6.865025 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615365 6.742380 0.000000 19 C 1.380261 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407105 4.184592 6.827425 4.135678 4.806590 22 C 6.628380 7.217781 1.368491 7.981915 8.490684 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882766 7.712201 1.466539 9.226656 9.080721 25 C 4.524151 4.141757 7.339662 5.119416 4.773082 26 C 9.087941 9.062171 2.503222 10.448877 10.429417 27 C 8.080613 7.490830 2.473507 9.369336 8.856321 28 C 10.278246 10.049339 3.768726 11.629357 11.426803 29 C 9.395717 8.652400 3.749720 10.665847 10.004946 30 C 10.421179 9.870815 4.258879 11.732903 11.239285 31 C 11.763413 11.084573 5.685850 13.059121 12.440961 32 H 2.761756 3.825382 4.306044 3.978368 4.790935 33 H 4.117379 4.453925 3.620387 5.440109 5.704635 34 H 2.948042 4.201844 4.640084 4.234937 5.203984 35 H 4.565099 3.785443 4.040207 5.581757 4.945748 36 H 3.392030 2.932275 5.317090 4.167101 3.785125 37 H 4.566463 4.565658 4.302537 5.519617 5.515046 38 H 3.951709 2.849639 4.889363 4.998422 4.158081 39 H 3.342594 1.079652 6.516065 3.859753 2.143161 40 H 2.146630 3.858968 8.634292 1.078866 3.402497 41 H 3.828435 2.159525 8.837026 3.390982 1.079585 42 H 3.347070 4.695060 7.056076 4.011904 5.209917 43 H 7.540476 8.249445 2.209884 8.885538 9.510644 44 H 5.392264 4.655806 8.078522 5.858966 5.169124 45 H 9.207779 9.451642 2.733431 10.575111 10.796482 46 H 7.322538 6.538668 2.658011 8.563316 7.889390 47 H 11.205101 11.073953 4.641720 12.566681 12.451505 48 H 9.735468 8.736748 4.614400 10.947507 10.051572 21 22 23 24 25 21 C 0.000000 22 C 6.789130 0.000000 23 C 4.762105 8.798591 0.000000 24 C 7.882218 2.532677 9.735016 0.000000 25 C 2.086167 7.653698 5.206242 8.108695 0.000000 26 C 8.907641 3.020790 11.032393 1.398810 9.207532 27 C 8.111533 3.764152 9.684037 1.398536 7.999614 28 C 9.985940 4.400316 12.127091 2.417286 10.082391 29 C 9.280362 4.943583 10.909306 2.417778 8.988223 30 C 10.159262 5.203887 12.076010 2.792551 9.986359 31 C 11.412306 6.607491 13.340255 4.219542 11.096522 32 H 4.768280 4.222754 4.825174 5.677405 5.909050 33 H 3.240019 3.777740 6.089207 4.646069 3.879408 34 H 2.643092 4.398635 5.188977 5.923313 4.126215 35 H 6.313825 4.841997 5.709860 4.819754 6.491900 36 H 5.974145 5.788546 4.302598 6.341008 6.424100 37 H 6.864555 4.693792 5.912120 5.331243 7.509908 38 H 3.744709 5.587988 5.046301 5.588225 3.223238 39 H 4.671408 7.182134 3.363702 7.315520 4.221518 40 H 4.585879 8.498532 2.156134 9.954778 5.815713 41 H 5.639068 9.353117 2.136565 9.739188 5.283301 42 H 1.077135 6.816050 4.893449 8.224472 3.142609 43 H 7.505026 1.076257 9.765648 2.938771 8.437278 44 H 3.126886 8.501776 5.732298 8.719282 1.077002 45 H 9.007644 2.723252 11.278544 2.156183 9.526591 46 H 7.524648 4.024161 8.780434 2.138874 7.309457 47 H 10.823510 5.059513 13.114780 3.397059 10.978002 48 H 9.645348 5.881635 11.057975 3.397750 9.138349 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799709 6.115555 8.060044 7.489736 8.366107 33 H 5.697469 4.984110 6.802423 6.215295 7.030205 34 H 6.919425 6.431216 8.153800 7.742818 8.521803 35 H 6.168271 4.571779 7.093158 5.752119 6.919114 36 H 7.648423 6.265816 8.688133 7.493884 8.624608 37 H 6.513123 5.466363 7.587200 6.705885 7.675107 38 H 6.888426 5.279157 7.749990 6.355873 7.521732 39 H 8.694031 6.916220 9.573260 7.985608 9.262343 40 H 11.120166 10.203269 12.349181 11.527133 12.540354 41 H 11.113085 9.382171 12.035773 10.451018 11.738717 42 H 9.184584 8.609277 10.342351 9.833621 10.642272 43 H 2.912380 4.307192 4.245362 5.305697 5.284011 44 H 9.820987 8.469925 10.594098 9.349977 10.381475 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347422 3.321929 0.000000 34 H 9.890960 2.564460 1.773120 0.000000 35 H 8.154588 3.051489 4.236473 4.682865 0.000000 36 H 9.893360 2.504638 4.716477 4.516014 1.771004 37 H 8.972756 2.479602 4.892106 4.822745 1.768409 38 H 8.692932 4.021730 2.539357 3.480365 3.449258 39 H 10.407879 4.271540 4.487456 4.651992 3.446750 40 H 13.893072 4.515335 6.118426 4.701977 6.465976 41 H 12.875886 5.759312 6.552774 6.205848 5.491417 42 H 11.941646 4.685885 3.632955 2.541506 6.705535 43 H 6.617418 5.156684 4.593959 5.158953 5.900073 44 H 11.403765 6.843408 4.766235 5.174156 7.101238 45 H 4.570839 6.836193 5.865023 6.895688 6.652789 46 H 4.586158 5.541062 4.534966 5.966353 3.686384 47 H 2.666694 8.938642 7.669710 8.971523 8.119382 48 H 2.667235 8.011644 6.727959 8.300449 5.950358 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930609 4.789795 0.000000 39 H 3.049342 4.601048 2.388797 0.000000 40 H 4.991469 6.190293 5.969476 4.938538 0.000000 41 H 4.431849 6.197464 4.713953 2.494736 4.285381 42 H 6.209064 6.989454 4.556529 5.338196 4.226672 43 H 6.830715 5.667189 6.563014 8.233768 9.336167 44 H 7.100962 8.264488 3.740773 4.579041 6.583822 45 H 7.983037 6.760875 7.384998 9.195119 11.159203 46 H 5.409489 4.816102 4.413011 5.909736 9.447324 47 H 9.682697 8.515736 8.761884 10.623761 13.249882 48 H 7.714784 7.085898 6.473763 7.966047 11.864708 41 42 43 44 45 41 H 0.000000 42 H 6.128458 0.000000 43 H 10.391951 7.462597 0.000000 44 H 5.479776 4.155134 9.288935 0.000000 45 H 11.553205 9.164748 2.250785 10.217484 0.000000 46 H 8.368610 8.082424 4.773566 7.752315 4.281213 47 H 13.082177 11.134958 4.694803 11.497448 2.449592 48 H 10.391743 10.284605 6.323477 9.390818 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897527 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212107360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0813881587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2958. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2958. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2893 1144. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000696 -0.000003345 -0.000002012 2 9 0.000000362 -0.000003586 -0.000001014 3 9 0.000000243 -0.000000244 -0.000000795 4 8 -0.000000152 0.000001385 0.000000632 5 7 -0.000000831 -0.000001961 0.000003268 6 7 0.000000346 0.000000190 -0.000001509 7 7 -0.000000789 -0.000000285 0.000004085 8 7 -0.000001010 -0.000002525 0.000005285 9 7 -0.000000392 0.000005353 0.000000738 10 6 0.000000004 -0.000000304 -0.000000010 11 6 0.000000469 -0.000000730 -0.000001989 12 6 -0.000000271 -0.000001868 0.000001310 13 6 0.000000056 -0.000000361 -0.000000104 14 6 0.000000750 0.000001029 -0.000003257 15 6 0.000000474 -0.000001039 -0.000001782 16 6 0.000000102 -0.000001986 -0.000000751 17 6 -0.000000029 0.000001358 -0.000000003 18 6 0.000000269 -0.000000610 -0.000001276 19 6 0.000000422 -0.000001942 -0.000000916 20 6 -0.000000082 0.000001382 -0.000000188 21 6 -0.000000745 -0.000003108 0.000003566 22 6 0.000000462 -0.000002525 -0.000001573 23 6 0.000000115 -0.000000308 -0.000000461 24 6 0.000000201 0.000000676 -0.000000944 25 6 -0.000001518 -0.000000476 0.000005177 26 6 0.000000281 -0.000000024 -0.000000855 27 6 0.000000032 0.000002588 -0.000000499 28 6 0.000000129 0.000001198 -0.000000566 29 6 -0.000000123 0.000003782 0.000000028 30 6 -0.000000100 0.000003106 -0.000000051 31 6 -0.000000383 0.000004265 0.000000428 32 1 0.000000706 -0.000001929 -0.000002538 33 1 -0.000000307 -0.000001685 0.000001721 34 1 -0.000000032 -0.000003341 0.000000719 35 1 0.000000569 0.000002284 -0.000002714 36 1 0.000000784 0.000001340 -0.000003369 37 1 0.000001092 0.000000742 -0.000004626 38 1 -0.000000555 0.000001473 0.000001941 39 1 -0.000000175 0.000002638 0.000000347 40 1 0.000000459 -0.000003256 -0.000001285 41 1 -0.000000129 0.000002698 0.000000009 42 1 -0.000000514 -0.000004461 0.000002967 43 1 0.000000534 -0.000003451 -0.000001663 44 1 -0.000001539 0.000000380 0.000006333 45 1 0.000000363 -0.000001497 -0.000001245 46 1 -0.000000019 0.000003090 -0.000000396 47 1 0.000000081 0.000000638 -0.000000515 48 1 -0.000000306 0.000005253 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006333 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000038 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= -1.27D-11 DEPred=-2.05D-12 R= 6.22D+00 Trust test= 6.22D+00 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.51449694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49525 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -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 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.420575D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573164 2.602394 2 9 0 -3.555967 -0.942262 1.735045 3 9 0 -6.925340 -0.954859 -1.503805 4 8 0 -0.782271 0.312680 -1.216034 5 7 0 -2.180280 1.986194 0.808041 6 7 0 1.562384 -1.045276 0.237843 7 7 0 -1.971438 2.726869 -0.301234 8 7 0 -3.793174 3.458431 0.801926 9 7 0 8.655576 0.780413 -1.744300 10 6 0 -1.502348 -0.185902 -0.116567 11 6 0 -0.864622 -1.548209 0.272392 12 6 0 -1.373801 0.812792 1.053175 13 6 0 -2.968284 -0.396085 -0.486351 14 6 0 -0.773470 -2.475653 -0.936036 15 6 0 0.490711 -1.367165 0.889012 16 6 0 -3.929218 -0.766699 0.446881 17 6 0 -3.407848 -0.222480 -1.795840 18 6 0 2.654875 -0.936542 1.066532 19 6 0 -5.260994 -0.960860 0.140625 20 6 0 -4.735425 -0.407297 -2.156522 21 6 0 -3.275416 2.425742 1.441463 22 6 0 2.395061 -1.185974 2.386777 23 6 0 -5.638977 -0.773571 -1.176846 24 6 0 3.951078 -0.572953 0.484813 25 6 0 -2.963677 3.596883 -0.256578 26 6 0 5.120256 -0.544693 1.252207 27 6 0 4.025837 -0.245086 -0.872692 28 6 0 6.330432 -0.196277 0.684969 29 6 0 5.231505 0.104029 -1.451124 30 6 0 6.392598 0.130811 -0.673649 31 6 0 7.641066 0.489384 -1.264461 32 1 0 -1.520556 -1.988214 1.024423 33 1 0 -0.330052 1.111109 1.134376 34 1 0 -1.696955 0.379137 1.994462 35 1 0 -0.096415 -2.052509 -1.673590 36 1 0 -1.753602 -2.609443 -1.390732 37 1 0 -0.395703 -3.450308 -0.632507 38 1 0 -1.018351 1.250859 -1.305922 39 1 0 -2.679191 0.058499 -2.541332 40 1 0 -5.972367 -1.243647 0.900843 41 1 0 -5.069646 -0.271753 -3.174082 42 1 0 -3.644171 1.973906 2.347048 43 1 0 3.069485 -1.163966 3.225227 44 1 0 -3.084417 4.355389 -1.011577 45 1 0 5.089830 -0.802527 2.301311 46 1 0 3.122180 -0.267612 -1.463129 47 1 0 7.229054 -0.178213 1.284228 48 1 0 5.281143 0.356888 -2.500321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430259 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523465 4.239945 6.279073 0.000000 5 N 4.942813 3.365666 6.042353 2.975224 0.000000 6 N 2.557727 5.333831 8.665044 3.074933 4.849998 7 N 5.855495 4.485497 6.288278 2.842408 1.350076 8 N 7.009352 4.504783 5.882516 4.799318 2.183792 9 N 9.330047 12.813869 15.679093 9.464186 11.197505 10 C 3.789012 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122477 6.343441 2.384345 3.809184 12 C 3.545647 2.882189 6.362572 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411107 2.823412 14 C 3.953878 4.150693 6.362443 2.802370 4.992895 15 C 1.743993 4.155949 7.803421 2.978856 4.287862 16 C 5.207842 1.352592 3.580129 3.719357 3.281409 17 C 6.196308 3.606545 3.604776 2.741573 3.628410 18 C 2.534032 6.246720 9.919047 4.310990 5.655787 19 C 6.517455 2.334446 2.339707 4.849885 4.315250 20 C 7.349438 4.101414 2.349807 4.126779 4.587614 21 C 5.786424 3.392396 5.781437 4.212255 1.339309 22 C 1.710950 5.991568 10.102471 5.032063 5.786951 23 C 7.459579 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619396 11.063314 5.107037 6.651861 25 C 6.974159 4.992114 6.161875 4.057719 2.083613 26 C 4.695260 8.698738 12.363665 6.455008 7.739541 27 C 4.961883 8.047987 10.992287 4.852514 6.805833 28 C 6.066075 9.969957 13.456659 7.379932 8.786953 29 C 6.276552 9.405640 12.202987 6.021985 7.973765 30 C 6.749781 10.292096 13.387880 7.197640 8.895622 31 C 8.172932 11.679905 14.639785 8.425330 10.148622 32 H 2.789929 2.396226 6.055695 3.295273 4.034598 33 H 3.242033 3.870874 7.397705 2.523176 2.072585 34 H 3.183084 2.295500 6.430663 3.338914 2.055196 35 H 4.383788 4.981962 6.918662 2.504770 5.178041 36 H 4.821771 3.974732 5.431142 3.084283 5.112391 37 H 3.909446 4.677912 7.044329 3.827534 5.900462 38 H 5.133289 4.527334 6.308476 0.971594 2.521832 39 H 6.389698 4.478577 4.486996 2.327945 3.896565 40 H 6.934938 2.574046 2.602669 5.817251 4.982009 41 H 8.297134 5.180765 2.588447 4.749431 5.413323 42 H 5.647108 2.981000 5.845751 4.862684 2.124069 43 H 2.443400 6.794587 11.059114 6.061461 6.582274 44 H 7.928042 5.985932 6.572192 4.656734 3.121146 45 H 4.425355 8.665448 12.604222 6.935198 7.928512 46 H 4.888332 7.435127 10.071078 3.955064 6.193055 47 H 6.764523 10.821446 14.447255 8.406761 9.666797 48 H 7.096622 9.885375 12.317141 6.198092 8.323024 6 7 8 9 10 6 N 0.000000 7 N 5.196882 0.000000 8 N 7.020226 2.251859 0.000000 9 N 7.587846 10.899751 12.985624 0.000000 10 C 3.202611 2.956075 4.401441 10.332798 0.000000 11 C 2.478809 4.453132 5.824369 10.006183 1.553662 12 C 3.569085 2.419770 3.593870 10.412267 1.543442 13 C 4.633882 3.283414 4.146974 11.750775 1.526396 14 C 2.979964 5.376275 6.881314 10.008105 2.538849 15 C 1.294650 4.923411 6.453342 8.843724 2.525640 16 C 5.502636 4.074014 4.242203 12.867474 2.558222 17 C 5.432870 3.604965 4.521722 12.105150 2.540123 18 C 1.375531 6.057569 7.807890 6.845226 4.386991 19 C 6.824593 4.961427 4.703398 14.151181 3.846314 20 C 6.767747 4.572166 4.958236 13.449888 3.829258 21 C 6.074618 2.197277 1.320427 12.458120 3.520215 22 C 2.308910 6.449966 7.897880 7.754129 4.738848 23 C 7.344030 5.144960 5.023184 14.389966 4.310597 24 C 2.447435 6.825166 8.736479 5.378926 5.500120 25 C 6.502256 1.320401 1.351911 12.047941 4.057653 26 C 3.733358 7.962940 9.781461 4.820109 6.772086 27 C 2.818190 6.717618 8.812339 4.821393 5.579970 28 C 4.863640 8.856547 10.763734 3.501652 7.873691 29 C 4.199519 7.751382 9.888027 3.502529 6.870945 30 C 5.054203 8.765576 10.816670 2.586377 7.920911 31 C 6.446896 9.916369 11.992791 1.159385 9.239897 32 H 3.318488 4.918604 5.905950 10.903430 2.133194 33 H 3.005842 2.714001 4.196863 9.441273 2.149738 34 H 3.967109 3.295058 3.911308 11.014275 2.193988 35 H 2.723914 5.314275 7.082702 9.199337 2.808058 36 H 4.011813 5.450751 6.766587 10.952951 2.749577 37 H 3.221148 6.383588 7.831416 10.052897 3.485283 38 H 3.783602 2.023951 4.125051 9.695275 1.926941 39 H 5.189711 3.555158 4.896721 11.385665 2.706321 40 H 7.566465 5.763455 5.183455 15.002344 4.704787 41 H 7.498226 5.181107 5.599312 13.839547 4.699083 42 H 6.377494 3.221550 2.147887 13.017194 3.914278 43 H 3.348119 7.279109 8.621776 7.725362 5.746813 44 H 7.233326 2.096517 2.143750 12.294095 4.891555 45 H 4.093861 8.312122 9.965524 5.620250 7.048629 46 H 2.435370 6.021782 8.175328 5.638785 4.817277 47 H 5.827338 9.777640 11.616682 3.482228 8.843058 48 H 4.826259 7.940575 10.142369 3.483926 7.210594 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056801 0.000000 15 C 1.499975 2.873250 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846002 4.482389 17 C 3.535978 3.650483 1.392163 3.571555 4.870061 18 C 3.659461 4.392104 5.858623 4.258250 2.213720 19 C 4.437390 4.369081 2.443070 4.857126 5.814403 20 C 4.710034 4.805340 2.431540 4.633009 6.124469 21 C 4.792802 2.523592 3.431254 5.994657 5.373551 22 C 3.902226 4.469662 6.135492 4.769062 2.429543 23 C 5.049240 5.067670 2.784220 5.160255 6.495629 24 C 4.918050 5.531515 6.989422 5.287762 3.573274 25 C 5.581919 3.463282 3.999576 6.491100 6.155237 26 C 6.147019 6.637405 8.274608 6.576703 4.716042 27 C 5.189021 5.829593 7.006411 5.292711 4.106066 28 C 7.332580 7.778753 9.374328 7.634699 5.959442 29 C 6.546996 7.099572 8.271484 6.555898 5.487784 30 C 7.508751 7.985235 9.377570 7.629878 6.286344 31 C 8.880339 9.313638 10.674634 8.927694 7.694920 32 H 1.090598 2.804996 2.629302 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165104 2.622155 34 H 2.715321 1.085590 2.893385 4.194099 3.009563 35 H 2.152047 4.156551 3.521493 1.086941 2.716863 36 H 2.163905 4.222396 2.681849 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752823 3.734843 39 H 3.713653 3.897882 2.124422 3.553966 4.883447 40 H 5.155266 5.039738 3.415726 5.649822 6.464269 41 H 5.584778 5.718847 3.413953 5.321950 6.973251 42 H 4.943216 2.859523 3.755240 6.230421 5.512338 43 H 4.933971 5.326178 7.128822 5.814201 3.485580 44 H 6.436500 4.442904 4.781825 7.211749 7.010092 45 H 6.334670 6.778319 8.536360 6.903481 4.844099 46 H 4.532830 5.264304 6.169631 4.508809 3.696784 47 H 8.270930 8.662828 10.352204 8.616739 6.853836 48 H 7.006266 7.558007 8.525028 6.865029 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615369 6.742379 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407100 4.184585 6.827436 4.135672 4.806582 22 C 6.628386 7.217781 1.368491 7.981921 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882769 7.712198 1.466539 9.226658 9.080717 25 C 4.524154 4.141757 7.339666 5.119420 4.773084 26 C 9.087949 9.062172 2.503222 10.448883 10.429418 27 C 8.080610 7.490821 2.473507 9.369332 8.856311 28 C 10.278253 10.049338 3.768726 11.629362 11.426801 29 C 9.395714 8.652390 3.749720 10.665842 10.004935 30 C 10.421181 9.870810 4.258878 11.732903 11.239278 31 C 11.763414 11.084567 5.685850 13.059121 12.440954 32 H 2.761758 3.825384 4.306044 3.978370 4.790938 33 H 4.117379 4.453925 3.620396 5.440110 5.704636 34 H 2.948041 4.201843 4.640096 4.234936 5.203984 35 H 4.565095 3.785438 4.040204 5.581752 4.945742 36 H 3.392025 2.932275 5.317087 4.167095 3.785122 37 H 4.566461 4.565658 4.302532 5.519614 5.515045 38 H 3.951710 2.849640 4.889361 4.998422 4.158082 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347059 4.695048 7.056091 4.011892 5.209904 43 H 7.540483 8.249446 2.209884 8.885545 9.510646 44 H 5.392269 4.655809 8.078524 5.858972 5.169129 45 H 9.207791 9.451647 2.733430 10.575121 10.796486 46 H 7.322529 6.538654 2.658011 8.563307 7.889376 47 H 11.205111 11.073954 4.641720 12.566689 12.451506 48 H 9.735462 8.736735 4.614400 10.947499 10.051558 21 22 23 24 25 21 C 0.000000 22 C 6.789140 0.000000 23 C 4.762098 8.798594 0.000000 24 C 7.882231 2.532677 9.735015 0.000000 25 C 2.086167 7.653700 5.206246 8.108701 0.000000 26 C 8.907671 3.020791 11.032397 1.398810 9.207554 27 C 8.111531 3.764152 9.684030 1.398536 7.999602 28 C 9.985969 4.400317 12.127092 2.417286 10.082412 29 C 9.280362 4.943582 10.909298 2.417778 8.988214 30 C 10.159277 5.203886 12.076006 2.792551 9.986366 31 C 11.412321 6.607490 13.340250 4.219541 11.096529 32 H 4.768277 4.222755 4.825177 5.677405 5.909050 33 H 3.240020 3.777743 6.089208 4.646082 3.879408 34 H 2.643093 4.398645 5.188976 5.923326 4.126216 35 H 6.313821 4.841995 5.709854 4.819749 6.491899 36 H 5.974139 5.788544 4.302594 6.341004 6.424101 37 H 6.864551 4.693789 5.912118 5.331236 7.509908 38 H 3.744705 5.587984 5.046302 5.588224 3.223236 39 H 4.671400 7.182131 3.363702 7.315515 4.221516 40 H 4.585874 8.498540 2.156133 9.954781 5.815718 41 H 5.639060 9.353117 2.136565 9.739183 5.283302 42 H 1.077135 6.816066 4.893436 8.224489 3.142609 43 H 7.505037 1.076257 9.765653 2.938771 8.437280 44 H 3.126887 8.501776 5.732305 8.719285 1.077002 45 H 9.007685 2.723254 11.278551 2.156183 9.526625 46 H 7.524629 4.024160 8.780422 2.138874 7.309429 47 H 10.823548 5.059514 13.114784 3.397059 10.978033 48 H 9.645337 5.881634 11.057963 3.397750 9.138327 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060042 7.489736 8.366106 33 H 5.697492 4.984110 6.802446 6.215298 7.030218 34 H 6.919448 6.431219 8.153822 7.742822 8.521816 35 H 6.168261 4.571781 7.093148 5.752119 6.919108 36 H 7.648414 6.265818 8.688125 7.493884 8.624603 37 H 6.513106 5.466366 7.587184 6.705887 7.675099 38 H 6.888434 5.279145 7.749997 6.355863 7.521731 39 H 8.694029 6.916208 9.573256 7.985596 9.262334 40 H 11.120174 10.203266 12.349188 11.527130 12.540356 41 H 11.113083 9.382160 12.035769 10.451005 11.738708 42 H 9.184617 8.609278 10.342384 9.833625 10.642291 43 H 2.912382 4.307190 4.245363 5.305695 5.284010 44 H 9.821007 8.469910 10.594117 9.349964 10.381478 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347435 3.321927 0.000000 34 H 9.890974 2.564458 1.773120 0.000000 35 H 8.154582 3.051489 4.236477 4.682866 0.000000 36 H 9.893354 2.504637 4.716479 4.516011 1.771004 37 H 8.972747 2.479603 4.892107 4.822745 1.768409 38 H 8.692931 4.021730 2.539358 3.480364 3.449259 39 H 10.407870 4.271542 4.487457 4.651991 3.446747 40 H 13.893074 4.515337 6.118426 4.701976 6.465971 41 H 12.875875 5.759315 6.552775 6.205848 5.491411 42 H 11.941665 4.685880 3.632957 2.541507 6.705529 43 H 6.617418 5.156686 4.593961 5.158963 5.900071 44 H 11.403768 6.843409 4.766234 5.174157 7.101237 45 H 4.570839 6.836190 5.865054 6.895718 6.652775 46 H 4.586158 5.541063 4.534954 5.966345 3.686394 47 H 2.666694 8.938640 7.669739 8.971550 8.119370 48 H 2.667234 8.011644 6.727955 8.300447 5.950362 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930613 4.789796 0.000000 39 H 3.049346 4.601049 2.388797 0.000000 40 H 4.991462 6.190290 5.969477 4.938538 0.000000 41 H 4.431848 6.197463 4.713954 2.494737 4.285381 42 H 6.209053 6.989448 4.556525 5.338186 4.226660 43 H 6.830714 5.667187 6.563009 8.233766 9.336177 44 H 7.100965 8.264489 3.740772 4.579041 6.583829 45 H 7.983025 6.760851 7.385011 9.195120 11.159216 46 H 5.409497 4.816117 4.412988 5.909719 9.447316 47 H 9.682686 8.515715 8.761895 10.623760 13.249893 48 H 7.714788 7.085906 6.473747 7.966031 11.864701 41 42 43 44 45 41 H 0.000000 42 H 6.128445 0.000000 43 H 10.391951 7.462615 0.000000 44 H 5.479781 4.155135 9.288934 0.000000 45 H 11.553206 9.164793 2.250789 10.217516 0.000000 46 H 8.368595 8.082410 4.773563 7.752282 4.281213 47 H 13.082175 11.135000 4.694805 11.497476 2.449593 48 H 10.391726 10.284599 6.323475 9.390792 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897526 0.0621766 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1210359549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0812133759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2424 887. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2602 2150. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 3 cycles NFock= 3 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 0.000000592 -0.000003374 -0.000002163 2 9 0.000000407 -0.000003634 -0.000000911 3 9 0.000000198 -0.000000252 -0.000000791 4 8 -0.000000247 0.000001446 0.000000591 5 7 -0.000000589 -0.000001768 0.000002949 6 7 0.000000324 0.000000180 -0.000001300 7 7 -0.000001018 -0.000000239 0.000003859 8 7 -0.000001201 -0.000002400 0.000005093 9 7 -0.000000368 0.000005331 0.000000708 10 6 0.000000055 -0.000000451 -0.000000041 11 6 0.000000494 -0.000000589 -0.000001949 12 6 -0.000000229 -0.000002009 0.000001366 13 6 0.000000115 -0.000000281 -0.000000342 14 6 0.000000753 0.000001040 -0.000003241 15 6 0.000000505 -0.000001112 -0.000001788 16 6 0.000000293 -0.000001938 -0.000000647 17 6 -0.000000076 0.000001329 0.000000027 18 6 0.000000365 -0.000000558 -0.000001363 19 6 0.000000210 -0.000001988 -0.000000917 20 6 -0.000000008 0.000001396 -0.000000129 21 6 -0.000000837 -0.000003038 0.000003739 22 6 0.000000521 -0.000002523 -0.000001640 23 6 0.000000192 -0.000000245 -0.000000700 24 6 0.000000193 0.000000648 -0.000000872 25 6 -0.000001145 -0.000000721 0.000005467 26 6 0.000000234 0.000000008 -0.000000941 27 6 -0.000000004 0.000002555 -0.000000413 28 6 0.000000038 0.000001213 -0.000000584 29 6 -0.000000044 0.000003755 0.000000056 30 6 -0.000000044 0.000003095 -0.000000090 31 6 -0.000000430 0.000004311 0.000000487 32 1 0.000000687 -0.000001949 -0.000002520 33 1 -0.000000364 -0.000001681 0.000001676 34 1 -0.000000062 -0.000003350 0.000000803 35 1 0.000000553 0.000002289 -0.000002685 36 1 0.000000747 0.000001329 -0.000003393 37 1 0.000001094 0.000000747 -0.000004628 38 1 -0.000000505 0.000001497 0.000001918 39 1 -0.000000208 0.000002606 0.000000387 40 1 0.000000429 -0.000003272 -0.000001228 41 1 -0.000000113 0.000002693 0.000000082 42 1 -0.000000598 -0.000004495 0.000003153 43 1 0.000000559 -0.000003430 -0.000001632 44 1 -0.000001565 0.000000334 0.000006377 45 1 0.000000358 -0.000001459 -0.000001248 46 1 -0.000000040 0.000003056 -0.000000412 47 1 0.000000081 0.000000672 -0.000000513 48 1 -0.000000301 0.000005225 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006377 RMS 0.000001916 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 0.000000040 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= 1.09D-11 DEPred=-4.42D-12 R=-2.47D+00 Trust test=-2.47D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-3.02141881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 -0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 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-0.00000 0.00939 D103 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 -0.00001 -0.00001 -3.13206 D105 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.369380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742500 -1.573176 2.602382 2 9 0 -3.555961 -0.942272 1.735042 3 9 0 -6.925346 -0.954844 -1.503797 4 8 0 -0.782274 0.312681 -1.216039 5 7 0 -2.180274 1.986190 0.808048 6 7 0 1.562384 -1.045282 0.237835 7 7 0 -1.971439 2.726866 -0.301227 8 7 0 -3.793167 3.458429 0.801948 9 7 0 8.655580 0.780414 -1.744290 10 6 0 -1.502348 -0.185904 -0.116572 11 6 0 -0.864623 -1.548214 0.272380 12 6 0 -1.373796 0.812785 1.053174 13 6 0 -2.968285 -0.396083 -0.486352 14 6 0 -0.773473 -2.475652 -0.936053 15 6 0 0.490710 -1.367173 0.889001 16 6 0 -3.929217 -0.766701 0.446880 17 6 0 -3.407854 -0.222470 -1.795839 18 6 0 2.654873 -0.936546 1.066526 19 6 0 -5.260995 -0.960858 0.140627 20 6 0 -4.735432 -0.407282 -2.156518 21 6 0 -3.275406 2.425738 1.441479 22 6 0 2.395056 -1.185981 2.386770 23 6 0 -5.638981 -0.773560 -1.176841 24 6 0 3.951077 -0.572954 0.484811 25 6 0 -2.963676 3.596883 -0.256560 26 6 0 5.120243 -0.544637 1.252221 27 6 0 4.025850 -0.245141 -0.872706 28 6 0 6.330420 -0.196220 0.684986 29 6 0 5.231519 0.103974 -1.451135 30 6 0 6.392601 0.130811 -0.673645 31 6 0 7.641069 0.489386 -1.264453 32 1 0 -1.520557 -1.988222 1.024408 33 1 0 -0.330047 1.111100 1.134371 34 1 0 -1.696947 0.379126 1.994460 35 1 0 -0.096418 -2.052504 -1.673606 36 1 0 -1.753605 -2.609438 -1.390749 37 1 0 -0.395707 -3.450308 -0.632530 38 1 0 -1.018350 1.250862 -1.305922 39 1 0 -2.679199 0.058512 -2.541332 40 1 0 -5.972365 -1.243649 0.900846 41 1 0 -5.069656 -0.271731 -3.174075 42 1 0 -3.644156 1.973900 2.347065 43 1 0 3.069478 -1.163975 3.225222 44 1 0 -3.084419 4.355390 -1.011557 45 1 0 5.089807 -0.802423 2.301336 46 1 0 3.122201 -0.267710 -1.463155 47 1 0 7.229033 -0.178112 1.284258 48 1 0 5.281167 0.356789 -2.500342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430247 0.000000 3 F 8.720029 4.673648 0.000000 4 O 4.523465 4.239944 6.279073 0.000000 5 N 4.942806 3.365668 6.042351 2.975225 0.000000 6 N 2.557727 5.333826 8.665046 3.074937 4.849996 7 N 5.855491 4.485496 6.288271 2.842408 1.350076 8 N 7.009343 4.504786 5.882515 4.799320 2.183792 9 N 9.330047 12.813865 15.679101 9.464191 11.197503 10 C 3.789008 2.866687 5.650182 1.405675 2.456115 11 C 2.830614 3.122475 6.343442 2.384345 3.809185 12 C 3.545640 2.882189 6.362571 2.397776 1.444774 13 C 4.969483 2.361838 4.123801 2.411107 2.823412 14 C 3.953879 4.150692 6.362447 2.802369 4.992896 15 C 1.743993 4.155944 7.803421 2.978858 4.287861 16 C 5.207834 1.352592 3.580129 3.719357 3.281409 17 C 6.196305 3.606545 3.604776 2.741573 3.628409 18 C 2.534033 6.246712 9.919047 4.310992 5.655780 19 C 6.517447 2.334447 2.339708 4.849885 4.315249 20 C 7.349434 4.101414 2.349807 4.126779 4.587612 21 C 5.786413 3.392401 5.781439 4.212257 1.339309 22 C 1.710950 5.991557 10.102467 5.032062 5.786941 23 C 7.459572 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619389 11.063316 5.107039 6.651854 25 C 6.974152 4.992115 6.161870 4.057720 2.083613 26 C 4.695259 8.698721 12.363661 6.454998 7.739504 27 C 4.961884 8.047993 10.992299 4.852535 6.805861 28 C 6.066075 9.969942 13.456657 7.379925 8.786921 29 C 6.276553 9.405645 12.203001 6.022004 7.973790 30 C 6.749782 10.292092 13.387886 7.197645 8.895618 31 C 8.172933 11.679902 14.639792 8.425335 10.148619 32 H 2.789927 2.396222 6.055694 3.295273 4.034599 33 H 3.242029 3.870875 7.397704 2.523175 2.072585 34 H 3.183073 2.295502 6.430664 3.338914 2.055196 35 H 4.383790 4.981960 6.918666 2.504769 5.178041 36 H 4.821772 3.974732 5.431147 3.084281 5.112392 37 H 3.909450 4.677911 7.044333 3.827532 5.900462 38 H 5.133286 4.527336 6.308477 0.971594 2.521833 39 H 6.389697 4.478577 4.486996 2.327945 3.896565 40 H 6.934928 2.574047 2.602669 5.817251 4.982009 41 H 8.297131 5.180765 2.588447 4.749431 5.413321 42 H 5.647096 2.981009 5.845758 4.862687 2.124070 43 H 2.443399 6.794574 11.059107 6.061461 6.582262 44 H 7.928037 5.985932 6.572184 4.656735 3.121146 45 H 4.425354 8.665423 12.604212 6.935179 7.928452 46 H 4.888334 7.435143 10.071097 3.955104 6.193115 47 H 6.764522 10.821425 14.447249 8.406747 9.666749 48 H 7.096623 9.885387 12.317161 6.198121 8.323071 6 7 8 9 10 6 N 0.000000 7 N 5.196884 0.000000 8 N 7.020225 2.251859 0.000000 9 N 7.587847 10.899754 12.985622 0.000000 10 C 3.202612 2.956074 4.401442 10.332800 0.000000 11 C 2.478810 4.453131 5.824370 10.006185 1.553662 12 C 3.569082 2.419770 3.593870 10.412264 1.543442 13 C 4.633884 3.283411 4.146975 11.750779 1.526396 14 C 2.979966 5.376274 6.881316 10.008110 2.538848 15 C 1.294650 4.923411 6.453341 8.843725 2.525640 16 C 5.502635 4.074012 4.242205 12.867475 2.558221 17 C 5.432874 3.604960 4.521723 12.105159 2.540123 18 C 1.375531 6.057565 7.807882 6.845227 4.386989 19 C 6.824594 4.961424 4.703399 14.151184 3.846313 20 C 6.767751 4.572160 4.958235 13.449898 3.829258 21 C 6.074615 2.197278 1.320427 12.458115 3.520217 22 C 2.308909 6.449960 7.897867 7.754130 4.738844 23 C 7.344032 5.144954 5.023183 14.389973 4.310597 24 C 2.447436 6.825164 8.736471 5.378926 5.500119 25 C 6.502257 1.320401 1.351911 12.047944 4.057654 26 C 3.733360 7.962906 9.781418 4.820109 6.772075 27 C 2.818189 6.717655 8.812372 4.821393 5.579984 28 C 4.863642 8.856518 10.763696 3.501652 7.873682 29 C 4.199519 7.751416 9.888058 3.502529 6.870957 30 C 5.054204 8.765578 10.816666 2.586377 7.920912 31 C 6.446897 9.916372 11.992788 1.159385 9.239899 32 H 3.318488 4.918604 5.905950 10.903431 2.133194 33 H 3.005837 2.714002 4.196863 9.441268 2.149738 34 H 3.967104 3.295058 3.911307 11.014268 2.193989 35 H 2.723917 5.314274 7.082704 9.199342 2.808057 36 H 4.011815 5.450748 6.766590 10.952956 2.749577 37 H 3.221150 6.383586 7.831418 10.052901 3.485283 38 H 3.783604 2.023951 4.125054 9.695278 1.926942 39 H 5.189716 3.555153 4.896721 11.385677 2.706321 40 H 7.566464 5.763452 5.183456 15.002345 4.704786 41 H 7.498231 5.181100 5.599311 13.839560 4.699082 42 H 6.377490 3.221551 2.147886 13.017185 3.914282 43 H 3.348119 7.279102 8.621761 7.725363 5.746809 44 H 7.233327 2.096517 2.143750 12.294102 4.891554 45 H 4.093864 8.312064 9.965452 5.620250 7.048608 46 H 2.435367 6.021855 8.175397 5.638784 4.817306 47 H 5.827340 9.777594 11.616623 3.482228 8.843042 48 H 4.826258 7.940634 10.142427 3.483925 7.210614 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889888 3.056802 0.000000 15 C 1.499975 2.873248 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846003 4.482387 17 C 3.535979 3.650482 1.392163 3.571557 4.870063 18 C 3.659461 4.392096 5.858621 4.258254 2.213720 19 C 4.437390 4.369080 2.443070 4.857128 5.814401 20 C 4.710035 4.805338 2.431539 4.633013 6.124470 21 C 4.792803 2.523592 3.431257 5.994660 5.373549 22 C 3.902226 4.469652 6.135488 4.769065 2.429543 23 C 5.049240 5.067669 2.784220 5.160258 6.495629 24 C 4.918051 5.531508 6.989422 5.287767 3.573275 25 C 5.581919 3.463282 3.999575 6.491100 6.155237 26 C 6.147021 6.637375 8.274599 6.576720 4.716044 27 C 5.189021 5.829613 7.006424 5.292701 4.106066 28 C 7.332583 7.778727 9.374321 7.634715 5.959444 29 C 6.546997 7.099589 8.271496 6.555890 5.487785 30 C 7.508753 7.985230 9.377573 7.629883 6.286345 31 C 8.880341 9.313634 10.674638 8.927699 7.694921 32 H 1.090598 2.804997 2.629301 2.153865 2.109320 33 H 2.846182 1.088576 3.443639 4.165102 2.622153 34 H 2.715321 1.085590 2.893386 4.194100 3.009559 35 H 2.152047 4.156549 3.521494 1.086941 2.716864 36 H 2.163905 4.222396 2.681851 1.088718 3.431827 37 H 2.157940 4.687453 3.995976 1.088480 2.727681 38 H 3.217063 2.425611 2.680740 3.752822 3.734844 39 H 3.713654 3.897881 2.124422 3.553969 4.883450 40 H 5.155265 5.039738 3.415726 5.649824 6.464266 41 H 5.584780 5.718845 3.413953 5.321954 6.973253 42 H 4.943219 2.859524 3.755246 6.230425 5.512335 43 H 4.933971 5.326167 7.128817 5.814205 3.485579 44 H 6.436500 4.442904 4.781822 7.211748 7.010093 45 H 6.334674 6.778271 8.536344 6.903508 4.844102 46 H 4.532829 5.264349 6.169656 4.508782 3.696783 47 H 8.270933 8.662790 10.352192 8.616761 6.853838 48 H 7.006266 7.558038 8.525048 6.865012 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615365 6.742380 0.000000 19 C 1.380261 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407104 4.184587 6.827426 4.135675 4.806584 22 C 6.628379 7.217779 1.368491 7.981914 8.490683 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882767 7.712202 1.466539 9.226657 9.080721 25 C 4.524153 4.141754 7.339661 5.119417 4.773080 26 C 9.087938 9.062168 2.503222 10.448874 10.429414 27 C 8.080620 7.490837 2.473507 9.369342 8.856326 28 C 10.278244 10.049336 3.768727 11.629355 11.426800 29 C 9.395723 8.652407 3.749720 10.665853 10.004951 30 C 10.421181 9.870817 4.258879 11.732905 11.239286 31 C 11.763415 11.084575 5.685850 13.059123 12.440963 32 H 2.761756 3.825384 4.306044 3.978369 4.790937 33 H 4.117379 4.453924 3.620387 5.440109 5.704634 34 H 2.948043 4.201843 4.640085 4.234937 5.203984 35 H 4.565096 3.785442 4.040209 5.581754 4.945747 36 H 3.392027 2.932277 5.317091 4.167098 3.785126 37 H 4.566461 4.565660 4.302538 5.519616 5.515049 38 H 3.951711 2.849641 4.889359 4.998424 4.158082 39 H 3.342594 1.079652 6.516065 3.859753 2.143161 40 H 2.146629 3.858968 8.634292 1.078866 3.402497 41 H 3.828435 2.159525 8.837026 3.390982 1.079585 42 H 3.347067 4.695054 7.056079 4.011900 5.209910 43 H 7.540474 8.249443 2.209885 8.885536 9.510643 44 H 5.392266 4.655804 8.078520 5.858968 5.169122 45 H 9.207772 9.451636 2.733431 10.575105 10.796477 46 H 7.322549 6.538680 2.658012 8.563326 7.889400 47 H 11.205096 11.073948 4.641720 12.566677 12.451501 48 H 9.735478 8.736759 4.614400 10.947515 10.051581 21 22 23 24 25 21 C 0.000000 22 C 6.789126 0.000000 23 C 4.762100 8.798590 0.000000 24 C 7.882222 2.532677 9.735016 0.000000 25 C 2.086167 7.653691 5.206241 8.108697 0.000000 26 C 8.907629 3.020789 11.032391 1.398810 9.207516 27 C 8.111558 3.764153 9.684043 1.398536 7.999640 28 C 9.985932 4.400316 12.127089 2.417286 10.082378 29 C 9.280386 4.943584 10.909311 2.417778 8.988250 30 C 10.159271 5.203887 12.076012 2.792551 9.986367 31 C 11.412316 6.607491 13.340257 4.219542 11.096531 32 H 4.768279 4.222754 4.825175 5.677405 5.909050 33 H 3.240020 3.777734 6.089206 4.646072 3.879408 34 H 2.643093 4.398631 5.188976 5.923316 4.126215 35 H 6.313823 4.842000 5.709858 4.819755 6.491899 36 H 5.974143 5.788547 4.302598 6.341009 6.424101 37 H 6.864553 4.693795 5.912121 5.331242 7.509908 38 H 3.744708 5.587981 5.046303 5.588223 3.223238 39 H 4.671403 7.182132 3.363702 7.315521 4.221514 40 H 4.585877 8.498532 2.156134 9.954779 5.815715 41 H 5.639061 9.353116 2.136565 9.739189 5.283297 42 H 1.077135 6.816048 4.893443 8.224477 3.142609 43 H 7.505020 1.076257 9.765646 2.938771 8.437270 44 H 3.126886 8.501769 5.732298 8.719283 1.077002 45 H 9.007616 2.723251 11.278539 2.156183 9.526558 46 H 7.524688 4.024163 8.780443 2.138874 7.309504 47 H 10.823492 5.059512 13.114776 3.397059 10.977978 48 H 9.645385 5.881637 11.057983 3.397750 9.138392 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799711 6.115554 8.060045 7.489735 8.366107 33 H 5.697456 4.984133 6.802415 6.215316 7.030211 34 H 6.919417 6.431233 8.153795 7.742834 8.521809 35 H 6.168279 4.571771 7.093165 5.752112 6.919115 36 H 7.648430 6.265810 8.688139 7.493878 8.624609 37 H 6.513134 5.466346 7.587207 6.705871 7.675104 38 H 6.888413 5.279172 7.749980 6.355887 7.521734 39 H 8.694028 6.916227 9.573257 7.985615 9.262344 40 H 11.120163 10.203274 12.349179 11.527138 12.540356 41 H 11.113083 9.382176 12.035771 10.451023 11.738719 42 H 9.184574 8.609301 10.342345 9.833644 10.642281 43 H 2.912379 4.307193 4.245361 5.305698 5.284011 44 H 9.820969 8.469952 10.594084 9.350005 10.381481 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861643 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347429 3.321928 0.000000 34 H 9.890966 2.564460 1.773120 0.000000 35 H 8.154588 3.051489 4.236473 4.682865 0.000000 36 H 9.893360 2.504637 4.716477 4.516013 1.771004 37 H 8.972752 2.479603 4.892106 4.822745 1.768409 38 H 8.692934 4.021731 2.539355 3.480365 3.449257 39 H 10.407881 4.271542 4.487455 4.651992 3.446751 40 H 13.893074 4.515335 6.118426 4.701977 6.465973 41 H 12.875888 5.759315 6.552773 6.205848 5.491416 42 H 11.941656 4.685884 3.632956 2.541507 6.705532 43 H 6.617419 5.156684 4.593952 5.158948 5.900076 44 H 11.403773 6.843408 4.766235 5.174156 7.101237 45 H 4.570838 6.836196 5.864997 6.895669 6.652803 46 H 4.586158 5.541060 4.535006 5.966380 3.686365 47 H 2.666694 8.938644 7.669695 8.971511 8.119392 48 H 2.667234 8.011642 6.727990 8.300472 5.950345 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930612 4.789796 0.000000 39 H 3.049347 4.601051 2.388798 0.000000 40 H 4.991465 6.190291 5.969478 4.938538 0.000000 41 H 4.431852 6.197467 4.713954 2.494737 4.285381 42 H 6.209060 6.989452 4.556529 5.338191 4.226668 43 H 6.830717 5.667193 6.563006 8.233766 9.336166 44 H 7.100963 8.264488 3.740773 4.579037 6.583825 45 H 7.983050 6.760897 7.384976 9.195112 11.159198 46 H 5.409475 4.816072 4.413043 5.909748 9.447333 47 H 9.682706 8.515750 8.761868 10.623755 13.249878 48 H 7.714773 7.085874 6.473788 7.966058 11.864716 41 42 43 44 45 41 H 0.000000 42 H 6.128450 0.000000 43 H 10.391949 7.462594 0.000000 44 H 5.479772 4.155134 9.288926 0.000000 45 H 11.553200 9.164724 2.250780 10.217449 0.000000 46 H 8.368619 8.082462 4.773568 7.752363 4.281213 47 H 13.082173 11.134943 4.694802 11.497421 2.449592 48 H 10.391751 10.284639 6.323479 9.390864 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897530 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212118783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0813892971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000730 -0.000003326 -0.000002001 2 9 0.000000322 -0.000003571 -0.000001061 3 9 0.000000215 -0.000000247 -0.000000787 4 8 -0.000000179 0.000001411 0.000000652 5 7 -0.000000696 -0.000002025 0.000003090 6 7 0.000000373 0.000000241 -0.000001565 7 7 -0.000000934 -0.000000365 0.000004286 8 7 -0.000001082 -0.000002304 0.000005205 9 7 -0.000000366 0.000005365 0.000000742 10 6 -0.000000003 -0.000000171 -0.000000005 11 6 0.000000498 -0.000000808 -0.000001965 12 6 -0.000000288 -0.000001724 0.000001353 13 6 -0.000000007 -0.000000395 -0.000000127 14 6 0.000000733 0.000000997 -0.000003277 15 6 0.000000399 -0.000001039 -0.000001735 16 6 0.000000182 -0.000001971 -0.000000748 17 6 -0.000000017 0.000001357 0.000000049 18 6 0.000000287 -0.000000646 -0.000001183 19 6 0.000000493 -0.000001941 -0.000000822 20 6 -0.000000027 0.000001393 -0.000000209 21 6 -0.000000628 -0.000003268 0.000003608 22 6 0.000000483 -0.000002493 -0.000001650 23 6 0.000000074 -0.000000311 -0.000000544 24 6 0.000000183 0.000000671 -0.000000863 25 6 -0.000001460 -0.000000503 0.000005096 26 6 0.000000258 -0.000000042 -0.000000814 27 6 0.000000024 0.000002595 -0.000000536 28 6 0.000000121 0.000001164 -0.000000420 29 6 -0.000000245 0.000003799 -0.000000077 30 6 -0.000000117 0.000003109 -0.000000011 31 6 -0.000000285 0.000004274 0.000000343 32 1 0.000000719 -0.000001920 -0.000002565 33 1 -0.000000335 -0.000001696 0.000001753 34 1 -0.000000021 -0.000003346 0.000000681 35 1 0.000000584 0.000002289 -0.000002742 36 1 0.000000807 0.000001347 -0.000003361 37 1 0.000001090 0.000000738 -0.000004625 38 1 -0.000000578 0.000001398 0.000001954 39 1 -0.000000190 0.000002643 0.000000356 40 1 0.000000426 -0.000003266 -0.000001271 41 1 -0.000000130 0.000002694 -0.000000001 42 1 -0.000000541 -0.000004508 0.000003019 43 1 0.000000524 -0.000003472 -0.000001686 44 1 -0.000001543 0.000000395 0.000006327 45 1 0.000000367 -0.000001505 -0.000001281 46 1 -0.000000007 0.000003097 -0.000000405 47 1 0.000000093 0.000000628 -0.000000508 48 1 -0.000000306 0.000005256 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006327 RMS 0.000001918 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 0.000000051 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= -2.36D-11 DEPred=-1.37D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.45234705D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 0.00000 0.00000 -0.00000 -0.00000 1.92979 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88989 0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92432 0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 -0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A78 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A79 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A80 2.09160 0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 -0.00000 0.00000 -0.00000 -0.00000 0.00555 D2 -3.12943 -0.00000 0.00000 -0.00001 -0.00001 -3.12944 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13680 0.00000 0.00000 -0.00000 -0.00000 3.13680 D5 -2.88293 -0.00000 0.00000 -0.00000 -0.00000 -2.88293 D6 -0.80604 0.00000 0.00000 -0.00000 -0.00000 -0.80604 D7 1.31714 -0.00000 0.00000 -0.00000 -0.00000 1.31713 D8 3.02620 -0.00000 0.00000 0.00000 0.00000 3.02620 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01322 -0.00000 0.00000 -0.00000 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-0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 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 0.000026 0.000004 NO Predicted change in Energy=-1.073045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573161 2.602393 2 9 0 -3.555968 -0.942265 1.735043 3 9 0 -6.925340 -0.954860 -1.503807 4 8 0 -0.782272 0.312683 -1.216033 5 7 0 -2.180283 1.986194 0.808044 6 7 0 1.562385 -1.045275 0.237842 7 7 0 -1.971443 2.726869 -0.301231 8 7 0 -3.793178 3.458430 0.801932 9 7 0 8.655580 0.780405 -1.744300 10 6 0 -1.502349 -0.185901 -0.116567 11 6 0 -0.864621 -1.548208 0.272391 12 6 0 -1.373803 0.812792 1.053177 13 6 0 -2.968284 -0.396084 -0.486351 14 6 0 -0.773468 -2.475650 -0.936039 15 6 0 0.490711 -1.367163 0.889011 16 6 0 -3.929219 -0.766700 0.446880 17 6 0 -3.407849 -0.222478 -1.795840 18 6 0 2.654876 -0.936540 1.066531 19 6 0 -5.260994 -0.960863 0.140623 20 6 0 -4.735425 -0.407295 -2.156522 21 6 0 -3.275419 2.425741 1.441467 22 6 0 2.395062 -1.185972 2.386776 23 6 0 -5.638977 -0.773572 -1.176847 24 6 0 3.951079 -0.572953 0.484812 25 6 0 -2.963682 3.596884 -0.256573 26 6 0 5.120255 -0.544684 1.252208 27 6 0 4.025841 -0.245096 -0.872695 28 6 0 6.330432 -0.196270 0.684971 29 6 0 5.231509 0.104017 -1.451127 30 6 0 6.392601 0.130807 -0.673650 31 6 0 7.641069 0.489378 -1.264462 32 1 0 -1.520555 -1.988214 1.024421 33 1 0 -0.330054 1.111111 1.134378 34 1 0 -1.696957 0.379136 1.994463 35 1 0 -0.096414 -2.052504 -1.673592 36 1 0 -1.753600 -2.609440 -1.390735 37 1 0 -0.395701 -3.450304 -0.632511 38 1 0 -1.018353 1.250863 -1.305920 39 1 0 -2.679192 0.058503 -2.541331 40 1 0 -5.972367 -1.243651 0.900841 41 1 0 -5.069646 -0.271750 -3.174082 42 1 0 -3.644173 1.973904 2.347051 43 1 0 3.069485 -1.163964 3.225226 44 1 0 -3.084423 4.355389 -1.011572 45 1 0 5.089827 -0.802510 2.301314 46 1 0 3.122185 -0.267629 -1.463134 47 1 0 7.229053 -0.178200 1.284232 48 1 0 5.281149 0.356868 -2.500326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430258 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523464 4.239945 6.279073 0.000000 5 N 4.942811 3.365666 6.042352 2.975224 0.000000 6 N 2.557727 5.333832 8.665044 3.074935 4.850000 7 N 5.855493 4.485496 6.288276 2.842408 1.350076 8 N 7.009350 4.504785 5.882517 4.799318 2.183792 9 N 9.330046 12.813872 15.679096 9.464190 11.197513 10 C 3.789010 2.866687 5.650183 1.405675 2.456114 11 C 2.830616 3.122477 6.343441 2.384345 3.809184 12 C 3.545645 2.882189 6.362572 2.397776 1.444774 13 C 4.969487 2.361838 4.123801 2.411107 2.823411 14 C 3.953879 4.150693 6.362443 2.802370 4.992895 15 C 1.743993 4.155950 7.803421 2.978856 4.287863 16 C 5.207842 1.352592 3.580129 3.719357 3.281409 17 C 6.196307 3.606545 3.604776 2.741573 3.628410 18 C 2.534032 6.246721 9.919047 4.310991 5.655789 19 C 6.517455 2.334446 2.339707 4.849885 4.315249 20 C 7.349438 4.101414 2.349807 4.126779 4.587613 21 C 5.786422 3.392397 5.781438 4.212255 1.339309 22 C 1.710950 5.991569 10.102471 5.032062 5.786952 23 C 7.459578 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619398 11.063315 5.107039 6.651865 25 C 6.974157 4.992114 6.161875 4.057719 2.083613 26 C 4.695259 8.698738 12.363665 6.455008 7.739540 27 C 4.961883 8.047991 10.992289 4.852520 6.805844 28 C 6.066075 9.969957 13.456659 7.379933 8.786954 29 C 6.276552 9.405644 12.202990 6.021991 7.973776 30 C 6.749781 10.292099 13.387882 7.197643 8.895629 31 C 8.172932 11.679908 14.639787 8.425333 10.148630 32 H 2.789929 2.396226 6.055695 3.295273 4.034598 33 H 3.242031 3.870874 7.397705 2.523176 2.072585 34 H 3.183083 2.295500 6.430663 3.338914 2.055196 35 H 4.383789 4.981961 6.918661 2.504770 5.178041 36 H 4.821772 3.974731 5.431142 3.084284 5.112391 37 H 3.909448 4.677912 7.044330 3.827533 5.900462 38 H 5.133287 4.527334 6.308476 0.971594 2.521832 39 H 6.389697 4.478577 4.486996 2.327945 3.896565 40 H 6.934938 2.574046 2.602669 5.817251 4.982009 41 H 8.297133 5.180765 2.588447 4.749430 5.413322 42 H 5.647107 2.981002 5.845753 4.862684 2.124069 43 H 2.443400 6.794588 11.059114 6.061461 6.582274 44 H 7.928040 5.985933 6.572191 4.656734 3.121147 45 H 4.425354 8.665446 12.604221 6.935196 7.928507 46 H 4.888333 7.435132 10.071082 3.955074 6.193071 47 H 6.764522 10.821445 14.447255 8.406760 9.666796 48 H 7.096622 9.885380 12.317145 6.198100 8.323040 6 7 8 9 10 6 N 0.000000 7 N 5.196885 0.000000 8 N 7.020229 2.251859 0.000000 9 N 7.587846 10.899760 12.985633 0.000000 10 C 3.202612 2.956075 4.401441 10.332801 0.000000 11 C 2.478809 4.453132 5.824370 10.006183 1.553662 12 C 3.569087 2.419770 3.593870 10.412273 1.543442 13 C 4.633883 3.283413 4.146975 11.750778 1.526396 14 C 2.979963 5.376275 6.881315 10.008103 2.538849 15 C 1.294650 4.923411 6.453343 8.843724 2.525640 16 C 5.502637 4.074013 4.242204 12.867477 2.558222 17 C 5.432870 3.604964 4.521723 12.105153 2.540123 18 C 1.375531 6.057571 7.807892 6.845226 4.386992 19 C 6.824594 4.961426 4.703399 14.151183 3.846314 20 C 6.767748 4.572165 4.958237 13.449891 3.829258 21 C 6.074620 2.197277 1.320427 12.458128 3.520216 22 C 2.308910 6.449967 7.897880 7.754129 4.738848 23 C 7.344031 5.144959 5.023185 14.389969 4.310597 24 C 2.447436 6.825171 8.736483 5.378926 5.500122 25 C 6.502259 1.320401 1.351911 12.047951 4.057654 26 C 3.733359 7.962940 9.781460 4.820108 6.772086 27 C 2.818190 6.717630 8.812351 4.821393 5.579974 28 C 4.863641 8.856549 10.763735 3.501652 7.873692 29 C 4.199519 7.751395 9.888040 3.502529 6.870949 30 C 5.054203 8.765584 10.816677 2.586377 7.920914 31 C 6.446896 9.916378 11.992800 1.159385 9.239900 32 H 3.318488 4.918604 5.905950 10.903430 2.133194 33 H 3.005845 2.714002 4.196862 9.441280 2.149738 34 H 3.967111 3.295058 3.911308 11.014280 2.193988 35 H 2.723914 5.314275 7.082703 9.199335 2.808058 36 H 4.011812 5.450750 6.766588 10.952949 2.749577 37 H 3.221146 6.383587 7.831417 10.052893 3.485284 38 H 3.783604 2.023950 4.125051 9.695282 1.926941 39 H 5.189711 3.555156 4.896721 11.385669 2.706321 40 H 7.566466 5.763454 5.183457 15.002346 4.704787 41 H 7.498226 5.181105 5.599313 13.839549 4.699083 42 H 6.377496 3.221550 2.147887 13.017201 3.914279 43 H 3.348119 7.279110 8.621776 7.725362 5.746813 44 H 7.233328 2.096517 2.143750 12.294107 4.891555 45 H 4.093861 8.312117 9.965517 5.620250 7.048627 46 H 2.435370 6.021800 8.175345 5.638785 4.817285 47 H 5.827338 9.777640 11.616680 3.482228 8.843057 48 H 4.826259 7.940593 10.142387 3.483926 7.210600 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889889 3.056801 0.000000 15 C 1.499975 2.873250 3.846982 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846002 4.482390 17 C 3.535978 3.650482 1.392163 3.571554 4.870061 18 C 3.659461 4.392106 5.858623 4.258250 2.213720 19 C 4.437391 4.369081 2.443070 4.857126 5.814403 20 C 4.710035 4.805339 2.431540 4.633009 6.124469 21 C 4.792802 2.523592 3.431255 5.994658 5.373552 22 C 3.902226 4.469663 6.135492 4.769062 2.429543 23 C 5.049240 5.067669 2.784220 5.160255 6.495629 24 C 4.918050 5.531518 6.989423 5.287762 3.573275 25 C 5.581919 3.463282 3.999576 6.491100 6.155238 26 C 6.147019 6.637405 8.274608 6.576704 4.716043 27 C 5.189021 5.829602 7.006415 5.292708 4.106067 28 C 7.332581 7.778754 9.374329 7.634700 5.959442 29 C 6.546997 7.099580 8.271488 6.555895 5.487785 30 C 7.508752 7.985240 9.377573 7.629876 6.286344 31 C 8.880340 9.313643 10.674637 8.927692 7.694920 32 H 1.090598 2.804996 2.629302 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165104 2.622155 34 H 2.715321 1.085590 2.893385 4.194100 3.009564 35 H 2.152047 4.156551 3.521493 1.086941 2.716863 36 H 2.163905 4.222396 2.681849 1.088718 3.431826 37 H 2.157940 4.687454 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752823 3.734843 39 H 3.713653 3.897882 2.124422 3.553966 4.883447 40 H 5.155266 5.039738 3.415726 5.649822 6.464269 41 H 5.584779 5.718847 3.413953 5.321950 6.973251 42 H 4.943217 2.859523 3.755241 6.230422 5.512338 43 H 4.933971 5.326178 7.128822 5.814202 3.485580 44 H 6.436501 4.442904 4.781824 7.211748 7.010093 45 H 6.334670 6.778315 8.536359 6.903484 4.844099 46 H 4.532830 5.264317 6.169637 4.508803 3.696784 47 H 8.270931 8.662827 10.352204 8.616741 6.853836 48 H 7.006266 7.558018 8.525033 6.865024 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742379 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407101 4.184585 6.827438 4.135673 4.806583 22 C 6.628387 7.217781 1.368491 7.981921 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882771 7.712200 1.466539 9.226659 9.080718 25 C 4.524154 4.141757 7.339668 5.119420 4.773084 26 C 9.087949 9.062172 2.503222 10.448883 10.429418 27 C 8.080614 7.490824 2.473507 9.369335 8.856314 28 C 10.278254 10.049339 3.768726 11.629363 11.426802 29 C 9.395718 8.652394 3.749720 10.665846 10.004939 30 C 10.421183 9.870812 4.258879 11.732905 11.239280 31 C 11.763417 11.084569 5.685850 13.059123 12.440956 32 H 2.761758 3.825385 4.306044 3.978371 4.790938 33 H 4.117379 4.453925 3.620399 5.440109 5.704636 34 H 2.948041 4.201843 4.640098 4.234936 5.203983 35 H 4.565094 3.785438 4.040204 5.581751 4.945741 36 H 3.392025 2.932275 5.317087 4.167095 3.785122 37 H 4.566461 4.565658 4.302531 5.519614 5.515045 38 H 3.951709 2.849639 4.889363 4.998422 4.158081 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347061 4.695049 7.056092 4.011894 5.209906 43 H 7.540483 8.249446 2.209884 8.885545 9.510646 44 H 5.392269 4.655808 8.078526 5.858972 5.169128 45 H 9.207790 9.451645 2.733430 10.575120 10.796485 46 H 7.322535 6.538659 2.658011 8.563311 7.889381 47 H 11.205111 11.073954 4.641720 12.566689 12.451506 48 H 9.735466 8.736740 4.614400 10.947503 10.051563 21 22 23 24 25 21 C 0.000000 22 C 6.789140 0.000000 23 C 4.762099 8.798594 0.000000 24 C 7.882235 2.532677 9.735016 0.000000 25 C 2.086167 7.653701 5.206245 8.108706 0.000000 26 C 8.907670 3.020790 11.032397 1.398810 9.207554 27 C 8.111541 3.764152 9.684033 1.398536 7.999615 28 C 9.985970 4.400317 12.127093 2.417286 10.082414 29 C 9.280373 4.943582 10.909302 2.417778 8.988228 30 C 10.159284 5.203886 12.076008 2.792551 9.986374 31 C 11.412329 6.607490 13.340252 4.219541 11.096539 32 H 4.768278 4.222755 4.825177 5.677405 5.909050 33 H 3.240020 3.777744 6.089208 4.646086 3.879408 34 H 2.643093 4.398646 5.188976 5.923329 4.126216 35 H 6.313822 4.841996 5.709854 4.819749 6.491899 36 H 5.974140 5.788545 4.302593 6.341003 6.424101 37 H 6.864552 4.693789 5.912118 5.331234 7.509908 38 H 3.744705 5.587984 5.046302 5.588227 3.223236 39 H 4.671401 7.182131 3.363702 7.315516 4.221516 40 H 4.585875 8.498541 2.156133 9.954783 5.815717 41 H 5.639060 9.353117 2.136565 9.739184 5.283301 42 H 1.077135 6.816065 4.893437 8.224492 3.142609 43 H 7.505037 1.076257 9.765653 2.938771 8.437280 44 H 3.126887 8.501776 5.732304 8.719290 1.077002 45 H 9.007679 2.723253 11.278550 2.156183 9.526619 46 H 7.524644 4.024161 8.780427 2.138874 7.309447 47 H 10.823546 5.059513 13.114784 3.397059 10.978032 48 H 9.645353 5.881635 11.057968 3.397750 9.138346 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060042 7.489736 8.366106 33 H 5.697492 4.984121 6.802447 6.215309 7.030224 34 H 6.919448 6.431226 8.153823 7.742830 8.521821 35 H 6.168263 4.571777 7.093149 5.752116 6.919107 36 H 7.648415 6.265815 8.688125 7.493881 8.624602 37 H 6.513107 5.466359 7.587184 6.705880 7.675095 38 H 6.888434 5.279154 7.749999 6.355873 7.521737 39 H 8.694029 6.916212 9.573257 7.985600 9.262337 40 H 11.120174 10.203269 12.349189 11.527133 12.540358 41 H 11.113083 9.382162 12.035770 10.451008 11.738710 42 H 9.184616 8.609288 10.342384 9.833635 10.642296 43 H 2.912381 4.307191 4.245362 5.305695 5.284010 44 H 9.821006 8.469923 10.594118 9.349978 10.381487 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347442 3.321927 0.000000 34 H 9.890979 2.564458 1.773120 0.000000 35 H 8.154581 3.051489 4.236478 4.682866 0.000000 36 H 9.893353 2.504637 4.716479 4.516011 1.771004 37 H 8.972743 2.479603 4.892107 4.822745 1.768409 38 H 8.692938 4.021730 2.539358 3.480364 3.449259 39 H 10.407873 4.271542 4.487457 4.651991 3.446746 40 H 13.893076 4.515337 6.118426 4.701976 6.465970 41 H 12.875878 5.759315 6.552775 6.205847 5.491410 42 H 11.941672 4.685881 3.632956 2.541507 6.705530 43 H 6.617417 5.156686 4.593961 5.158963 5.900072 44 H 11.403778 6.843409 4.766234 5.174157 7.101237 45 H 4.570839 6.836191 5.865049 6.895715 6.652779 46 H 4.586158 5.541063 4.534969 5.966356 3.686387 47 H 2.666694 8.938640 7.669738 8.971549 8.119372 48 H 2.667234 8.011644 6.727969 8.300457 5.950357 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930613 4.789796 0.000000 39 H 3.049346 4.601049 2.388796 0.000000 40 H 4.991461 6.190290 5.969476 4.938538 0.000000 41 H 4.431848 6.197463 4.713953 2.494737 4.285381 42 H 6.209054 6.989449 4.556525 5.338187 4.226662 43 H 6.830714 5.667187 6.563010 8.233766 9.336177 44 H 7.100965 8.264488 3.740771 4.579040 6.583829 45 H 7.983027 6.760855 7.385008 9.195119 11.159215 46 H 5.409492 4.816106 4.413002 5.909724 9.447320 47 H 9.682687 8.515717 8.761895 10.623760 13.249892 48 H 7.714783 7.085896 6.473760 7.966036 11.864705 41 42 43 44 45 41 H 0.000000 42 H 6.128446 0.000000 43 H 10.391951 7.462614 0.000000 44 H 5.479780 4.155135 9.288934 0.000000 45 H 11.553206 9.164787 2.250787 10.217509 0.000000 46 H 8.368599 8.082424 4.773564 7.752301 4.281213 47 H 13.082175 11.134998 4.694804 11.497474 2.449593 48 H 10.391731 10.284613 6.323475 9.390813 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897527 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1208770487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0810544716 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3018 1918. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 807 237. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003414 -0.000002137 2 9 0.000000429 -0.000003648 -0.000000859 3 9 0.000000229 -0.000000251 -0.000000782 4 8 -0.000000215 0.000001420 0.000000598 5 7 -0.000000595 -0.000001758 0.000002970 6 7 0.000000293 0.000000135 -0.000001196 7 7 -0.000000963 -0.000000113 0.000003686 8 7 -0.000001168 -0.000002544 0.000005057 9 7 -0.000000484 0.000005291 0.000000754 10 6 0.000000087 -0.000000513 -0.000000080 11 6 0.000000512 -0.000000553 -0.000001926 12 6 -0.000000190 -0.000002125 0.000001343 13 6 0.000000163 -0.000000245 -0.000000341 14 6 0.000000774 0.000001062 -0.000003233 15 6 0.000000606 -0.000001083 -0.000001875 16 6 0.000000250 -0.000001952 -0.000000620 17 6 -0.000000135 0.000001327 -0.000000048 18 6 0.000000350 -0.000000534 -0.000001533 19 6 0.000000144 -0.000001997 -0.000000957 20 6 -0.000000027 0.000001386 -0.000000093 21 6 -0.000001003 -0.000002873 0.000003824 22 6 0.000000542 -0.000002509 -0.000001631 23 6 0.000000214 -0.000000226 -0.000000726 24 6 0.000000206 0.000000647 -0.000000875 25 6 -0.000001131 -0.000000740 0.000005577 26 6 0.000000117 0.000000007 -0.000000982 27 6 -0.000000056 0.000002513 -0.000000306 28 6 -0.000000001 0.000001158 -0.000000363 29 6 -0.000000243 0.000003725 -0.000000039 30 6 -0.000000201 0.000003045 -0.000000033 31 6 0.000000058 0.000004464 0.000000277 32 1 0.000000669 -0.000001956 -0.000002504 33 1 -0.000000355 -0.000001668 0.000001663 34 1 -0.000000075 -0.000003358 0.000000835 35 1 0.000000545 0.000002282 -0.000002668 36 1 0.000000735 0.000001329 -0.000003395 37 1 0.000001091 0.000000753 -0.000004627 38 1 -0.000000502 0.000001539 0.000001916 39 1 -0.000000202 0.000002605 0.000000391 40 1 0.000000441 -0.000003271 -0.000001227 41 1 -0.000000108 0.000002694 0.000000102 42 1 -0.000000585 -0.000004490 0.000003137 43 1 0.000000574 -0.000003416 -0.000001594 44 1 -0.000001555 0.000000309 0.000006390 45 1 0.000000373 -0.000001435 -0.000001251 46 1 -0.000000010 0.000003050 -0.000000407 47 1 0.000000144 0.000000699 -0.000000510 48 1 -0.000000262 0.000005232 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006390 RMS 0.000001917 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 0.000000069 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= -1.14D-11 DEPred=-1.07D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-8.15220271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 -0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 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 0.000336 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.619696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742500 -1.573163 2.602379 2 9 0 -3.555962 -0.942292 1.735035 3 9 0 -6.925343 -0.954842 -1.503807 4 8 0 -0.782274 0.312695 -1.216031 5 7 0 -2.180283 1.986187 0.808064 6 7 0 1.562387 -1.045283 0.237830 7 7 0 -1.971444 2.726873 -0.301204 8 7 0 -3.793182 3.458419 0.801965 9 7 0 8.655592 0.780386 -1.744296 10 6 0 -1.502349 -0.185900 -0.116569 11 6 0 -0.864621 -1.548210 0.272375 12 6 0 -1.373802 0.812782 1.053184 13 6 0 -2.968286 -0.396079 -0.486353 14 6 0 -0.773470 -2.475641 -0.936063 15 6 0 0.490712 -1.367170 0.888996 16 6 0 -3.929217 -0.766709 0.446875 17 6 0 -3.407853 -0.222455 -1.795839 18 6 0 2.654875 -0.936541 1.066522 19 6 0 -5.260994 -0.960867 0.140619 20 6 0 -4.735430 -0.407267 -2.156520 21 6 0 -3.275420 2.425725 1.441491 22 6 0 2.395056 -1.185968 2.386767 23 6 0 -5.638980 -0.773558 -1.176848 24 6 0 3.951080 -0.572954 0.484807 25 6 0 -2.963685 3.596885 -0.256537 26 6 0 5.120237 -0.544592 1.252228 27 6 0 4.025864 -0.245192 -0.872721 28 6 0 6.330416 -0.196183 0.684993 29 6 0 5.231535 0.103915 -1.451151 30 6 0 6.392608 0.130796 -0.673650 31 6 0 7.641079 0.489364 -1.264459 32 1 0 -1.520554 -1.988224 1.024402 33 1 0 -0.330054 1.111100 1.134385 34 1 0 -1.696954 0.379117 1.994467 35 1 0 -0.096418 -2.052487 -1.673614 36 1 0 -1.753603 -2.609428 -1.390758 37 1 0 -0.395701 -3.450298 -0.632546 38 1 0 -1.018350 1.250876 -1.305907 39 1 0 -2.679198 0.058535 -2.541328 40 1 0 -5.972364 -1.243667 0.900834 41 1 0 -5.069654 -0.271708 -3.174077 42 1 0 -3.644174 1.973880 2.347072 43 1 0 3.069476 -1.163961 3.225220 44 1 0 -3.084427 4.355397 -1.011529 45 1 0 5.089793 -0.802334 2.301354 46 1 0 3.122222 -0.267794 -1.463180 47 1 0 7.229022 -0.178038 1.284275 48 1 0 5.281191 0.356690 -2.500368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430244 0.000000 3 F 8.720028 4.673648 0.000000 4 O 4.523456 4.239944 6.279073 0.000000 5 N 4.942793 3.365673 6.042350 2.975225 0.000000 6 N 2.557727 5.333829 8.665047 3.074939 4.850005 7 N 5.855476 4.485503 6.288275 2.842410 1.350076 8 N 7.009331 4.504791 5.882507 4.799318 2.183792 9 N 9.330048 12.813876 15.679107 9.464201 11.197530 10 C 3.789001 2.866687 5.650182 1.405675 2.456115 11 C 2.830614 3.122472 6.343443 2.384345 3.809185 12 C 3.545628 2.882191 6.362570 2.397776 1.444775 13 C 4.969479 2.361838 4.123801 2.411107 2.823412 14 C 3.953885 4.150685 6.362445 2.802370 4.992896 15 C 1.743993 4.155944 7.803422 2.978855 4.287862 16 C 5.207831 1.352592 3.580129 3.719357 3.281412 17 C 6.196302 3.606545 3.604776 2.741574 3.628407 18 C 2.534033 6.246714 9.919047 4.310989 5.655783 19 C 6.517446 2.334447 2.339707 4.849886 4.315251 20 C 7.349432 4.101414 2.349806 4.126780 4.587609 21 C 5.786402 3.392405 5.781432 4.212256 1.339309 22 C 1.710950 5.991556 10.102466 5.032055 5.786933 23 C 7.459571 3.584201 1.339588 4.976853 4.849603 24 C 3.972344 7.619394 11.063318 5.107041 6.651865 25 C 6.974138 4.992121 6.161869 4.057720 2.083613 26 C 4.695259 8.698719 12.363658 6.454989 7.739491 27 C 4.961885 8.048007 10.992306 4.852555 6.805905 28 C 6.066074 9.969942 13.456655 7.379920 8.786916 29 C 6.276554 9.405660 12.203009 6.022023 7.973835 30 C 6.749783 10.292100 13.387890 7.197652 8.895640 31 C 8.172934 11.679911 14.639797 8.425344 10.148644 32 H 2.789928 2.396218 6.055697 3.295273 4.034599 33 H 3.242013 3.870876 7.397703 2.523175 2.072585 34 H 3.183063 2.295503 6.430662 3.338914 2.055196 35 H 4.383794 4.981955 6.918662 2.504769 5.178041 36 H 4.821776 3.974724 5.431144 3.084284 5.112391 37 H 3.909460 4.677904 7.044333 3.827533 5.900462 38 H 5.133273 4.527338 6.308480 0.971594 2.521833 39 H 6.389693 4.478577 4.486996 2.327945 3.896560 40 H 6.934927 2.574047 2.602670 5.817252 4.982012 41 H 8.297129 5.180765 2.588447 4.749431 5.413316 42 H 5.647088 2.981011 5.845746 4.862685 2.124070 43 H 2.443399 6.794573 11.059107 6.061452 6.582252 44 H 7.928022 5.985939 6.572185 4.656735 3.121146 45 H 4.425353 8.665413 12.604206 6.935161 7.928415 46 H 4.888337 7.435164 10.071110 3.955141 6.193185 47 H 6.764521 10.821421 14.447245 8.406736 9.666730 48 H 7.096625 9.885407 12.317172 6.198150 8.323135 6 7 8 9 10 6 N 0.000000 7 N 5.196891 0.000000 8 N 7.020235 2.251859 0.000000 9 N 7.587848 10.899780 12.985656 0.000000 10 C 3.202616 2.956076 4.401440 10.332810 0.000000 11 C 2.478810 4.453133 5.824369 10.006187 1.553662 12 C 3.569092 2.419770 3.593870 10.412285 1.543442 13 C 4.633886 3.283414 4.146971 11.750788 1.526396 14 C 2.979963 5.376276 6.881313 10.008105 2.538848 15 C 1.294650 4.923411 6.453342 8.843726 2.525639 16 C 5.502638 4.074017 4.242204 12.867484 2.558221 17 C 5.432876 3.604961 4.521713 12.105166 2.540123 18 C 1.375531 6.057566 7.807887 6.845228 4.386990 19 C 6.824596 4.961429 4.703396 14.151191 3.846313 20 C 6.767753 4.572161 4.958224 13.449904 3.829258 21 C 6.074626 2.197278 1.320426 12.458147 3.520216 22 C 2.308909 6.449949 7.897862 7.754131 4.738839 23 C 7.344034 5.144958 5.023176 14.389979 4.310596 24 C 2.447436 6.825171 8.736484 5.378927 5.500123 25 C 6.502265 1.320400 1.351911 12.047974 4.057654 26 C 3.733362 7.962888 9.781404 4.820109 6.772069 27 C 2.818188 6.717701 8.812422 4.821394 5.580002 28 C 4.863644 8.856508 10.763691 3.501653 7.873680 29 C 4.199519 7.751464 9.888111 3.502530 6.870975 30 C 5.054205 8.765597 10.816692 2.586377 7.920921 31 C 6.446899 9.916396 11.992819 1.159385 9.239909 32 H 3.318488 4.918605 5.905949 10.903432 2.133194 33 H 3.005849 2.714001 4.196864 9.441293 2.149738 34 H 3.967114 3.295058 3.911308 11.014289 2.193989 35 H 2.723915 5.314275 7.082700 9.199339 2.808056 36 H 4.011813 5.450751 6.766585 10.952952 2.749577 37 H 3.221143 6.383588 7.831415 10.052889 3.485283 38 H 3.783606 2.023952 4.125053 9.695292 1.926942 39 H 5.189719 3.555151 4.896710 11.385683 2.706322 40 H 7.566466 5.763458 5.183456 15.002353 4.704786 41 H 7.498233 5.181099 5.599297 13.839564 4.699082 42 H 6.377501 3.221551 2.147886 13.017217 3.914280 43 H 3.348119 7.279089 8.621754 7.725365 5.746804 44 H 7.233334 2.096517 2.143749 12.294133 4.891554 45 H 4.093867 8.312020 9.965412 5.620250 7.048595 46 H 2.435366 6.021931 8.175473 5.638784 4.817336 47 H 5.827342 9.777568 11.616601 3.482229 8.843035 48 H 4.826257 7.940706 10.142503 3.483926 7.210640 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889888 3.056801 0.000000 15 C 1.499975 2.873249 3.846981 2.481473 0.000000 16 C 3.167482 3.064726 1.389845 3.845999 4.482387 17 C 3.535981 3.650480 1.392163 3.571559 4.870063 18 C 3.659461 4.392100 5.858622 4.258254 2.213720 19 C 4.437390 4.369081 2.443070 4.857124 5.814402 20 C 4.710037 4.805337 2.431539 4.633014 6.124471 21 C 4.792802 2.523593 3.431253 5.994657 5.373551 22 C 3.902226 4.469647 6.135485 4.769068 2.429543 23 C 5.049241 5.067667 2.784220 5.160257 6.495630 24 C 4.918051 5.531518 6.989424 5.287765 3.573275 25 C 5.581919 3.463282 3.999575 6.491099 6.155237 26 C 6.147023 6.637366 8.274595 6.576728 4.716045 27 C 5.189021 5.829649 7.006438 5.292685 4.106066 28 C 7.332584 7.778725 9.374320 7.634721 5.959445 29 C 6.546997 7.099624 8.271510 6.555876 5.487785 30 C 7.508755 7.985248 9.377580 7.629879 6.286346 31 C 8.880343 9.313654 10.674646 8.927694 7.694923 32 H 1.090598 2.804995 2.629302 2.153864 2.109320 33 H 2.846182 1.088576 3.443639 4.165103 2.622154 34 H 2.715321 1.085590 2.893386 4.194100 3.009562 35 H 2.152047 4.156550 3.521491 1.086941 2.716865 36 H 2.163905 4.222395 2.681849 1.088718 3.431827 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425610 2.680742 3.752823 3.734841 39 H 3.713657 3.897879 2.124422 3.553973 4.883451 40 H 5.155264 5.039739 3.415726 5.649819 6.464267 41 H 5.584782 5.718843 3.413953 5.321957 6.973254 42 H 4.943217 2.859525 3.755240 6.230421 5.512338 43 H 4.933970 5.326160 7.128814 5.814208 3.485579 44 H 6.436500 4.442904 4.781823 7.211748 7.010092 45 H 6.334677 6.778244 8.536333 6.903526 4.844104 46 H 4.532828 5.264405 6.169678 4.508753 3.696783 47 H 8.270935 8.662778 10.352186 8.616772 6.853839 48 H 7.006266 7.558088 8.525068 6.864989 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615366 6.742380 0.000000 19 C 1.380261 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407103 4.184579 6.827432 4.135672 4.806574 22 C 6.628378 7.217777 1.368491 7.981914 8.490681 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882770 7.712204 1.466539 9.226659 9.080722 25 C 4.524156 4.141750 7.339662 5.119420 4.773075 26 C 9.087935 9.062163 2.503223 10.448872 10.429411 27 C 8.080633 7.490848 2.473507 9.369353 8.856336 28 C 10.278243 10.049334 3.768727 11.629354 11.426798 29 C 9.395736 8.652419 3.749721 10.665864 10.004961 30 C 10.421188 9.870822 4.258880 11.732911 11.239291 31 C 11.763423 11.084581 5.685851 13.059131 12.440969 32 H 2.761756 3.825388 4.306044 3.978369 4.790941 33 H 4.117379 4.453922 3.620392 5.440109 5.704633 34 H 2.948043 4.201842 4.640092 4.234937 5.203982 35 H 4.565091 3.785440 4.040210 5.581749 4.945744 36 H 3.392021 2.932281 5.317091 4.167092 3.785128 37 H 4.566458 4.565663 4.302536 5.519613 5.515051 38 H 3.951714 2.849642 4.889355 4.998427 4.158085 39 H 3.342594 1.079652 6.516064 3.859753 2.143161 40 H 2.146629 3.858968 8.634294 1.078866 3.402497 41 H 3.828435 2.159525 8.837026 3.390982 1.079585 42 H 3.347062 4.695044 7.056087 4.011893 5.209898 43 H 7.540472 8.249440 2.209885 8.885536 9.510640 44 H 5.392271 4.655801 8.078520 5.858972 5.169119 45 H 9.207763 9.451626 2.733431 10.575098 10.796468 46 H 7.322569 6.538700 2.658012 8.563342 7.889415 47 H 11.205091 11.073942 4.641720 12.566673 12.451495 48 H 9.735496 8.736776 4.614400 10.947531 10.051596 21 22 23 24 25 21 C 0.000000 22 C 6.789122 0.000000 23 C 4.762093 8.798589 0.000000 24 C 7.882235 2.532677 9.735018 0.000000 25 C 2.086167 7.653682 5.206241 8.108707 0.000000 26 C 8.907619 3.020788 11.032388 1.398810 9.207497 27 C 8.111604 3.764155 9.684052 1.398536 7.999689 28 C 9.985929 4.400315 12.127088 2.417287 10.082369 29 C 9.280435 4.943585 10.909321 2.417778 8.988302 30 C 10.159296 5.203888 12.076016 2.792552 9.986389 31 C 11.412345 6.607492 13.340262 4.219543 11.096558 32 H 4.768277 4.222754 4.825178 5.677405 5.909050 33 H 3.240021 3.777725 6.089206 4.646084 3.879407 34 H 2.643093 4.398629 5.188975 5.923327 4.126215 35 H 6.313820 4.842003 5.709854 4.819755 6.491897 36 H 5.974138 5.788550 4.302595 6.341007 6.424101 37 H 6.864551 4.693801 5.912121 5.331237 7.509907 38 H 3.744707 5.587969 5.046306 5.588224 3.223238 39 H 4.671393 7.182128 3.363702 7.315522 4.221507 40 H 4.585876 8.498532 2.156134 9.954781 5.815720 41 H 5.639050 9.353114 2.136564 9.739190 5.283290 42 H 1.077135 6.816048 4.893432 8.224492 3.142609 43 H 7.505015 1.076257 9.765645 2.938772 8.437258 44 H 3.126886 8.501758 5.732299 8.719291 1.077001 45 H 9.007581 2.723248 11.278532 2.156183 9.526513 46 H 7.524758 4.024166 8.780458 2.138874 7.309582 47 H 10.823475 5.059510 13.114772 3.397060 10.977952 48 H 9.645453 5.881638 11.057997 3.397750 9.138470 26 27 28 29 30 26 C 0.000000 27 C 2.408880 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799712 6.115553 8.060046 7.489734 8.366108 33 H 5.697445 4.984177 6.802412 6.215359 7.030232 34 H 6.919412 6.431265 8.153795 7.742866 8.521826 35 H 6.168289 4.571755 7.093172 5.752098 6.919112 36 H 7.648438 6.265797 8.688145 7.493866 8.624606 37 H 6.513146 5.466317 7.587215 6.705842 7.675094 38 H 6.888397 5.279201 7.749970 6.355917 7.521744 39 H 8.694022 6.916238 9.573254 7.985627 9.262349 40 H 11.120161 10.203284 12.349179 11.527149 12.540362 41 H 11.113079 9.382184 12.035769 10.451031 11.738722 42 H 9.184568 8.609345 10.342346 9.833691 10.642307 43 H 2.912376 4.307196 4.245359 5.305700 5.284012 44 H 9.820948 8.470002 10.594072 9.350059 10.381504 45 H 1.080751 3.393686 2.125838 3.862988 3.379158 46 H 3.382621 1.079685 3.861643 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862666 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347453 3.321927 0.000000 34 H 9.890986 2.564458 1.773120 0.000000 35 H 8.154585 3.051489 4.236476 4.682866 0.000000 36 H 9.893357 2.504637 4.716478 4.516011 1.771004 37 H 8.972741 2.479603 4.892106 4.822746 1.768408 38 H 8.692947 4.021731 2.539353 3.480364 3.449257 39 H 10.407888 4.271546 4.487453 4.651990 3.446752 40 H 13.893082 4.515335 6.118426 4.701977 6.465966 41 H 12.875892 5.759319 6.552771 6.205845 5.491415 42 H 11.941686 4.685881 3.632959 2.541508 6.705529 43 H 6.617420 5.156684 4.593942 5.158944 5.900080 44 H 11.403801 6.843409 4.766234 5.174156 7.101235 45 H 4.570839 6.836200 5.864963 6.895647 6.652822 46 H 4.586158 5.541057 4.535075 5.966429 3.686333 47 H 2.666695 8.938646 7.669679 8.971502 8.119405 48 H 2.667235 8.011639 6.728049 8.300516 5.950322 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930616 4.789796 0.000000 39 H 3.049355 4.601056 2.388798 0.000000 40 H 4.991457 6.190287 5.969482 4.938538 0.000000 41 H 4.431856 6.197471 4.713956 2.494737 4.285381 42 H 6.209053 6.989449 4.556527 5.338181 4.226663 43 H 6.830719 5.667199 6.562993 8.233762 9.336166 44 H 7.100965 8.264488 3.740774 4.579031 6.583831 45 H 7.983066 6.760926 7.384945 9.195101 11.159191 46 H 5.409451 4.816021 4.413098 5.909769 9.447348 47 H 9.682717 8.515767 8.761848 10.623749 13.249875 48 H 7.714753 7.085832 6.473834 7.966077 11.864731 41 42 43 44 45 41 H 0.000000 42 H 6.128437 0.000000 43 H 10.391947 7.462592 0.000000 44 H 5.479767 4.155134 9.288912 0.000000 45 H 11.553193 9.164695 2.250773 10.217400 0.000000 46 H 8.368633 8.082526 4.773572 7.752444 4.281213 47 H 13.082168 11.134930 4.694798 11.497391 2.449591 48 H 10.391764 10.284703 6.323482 9.390947 4.943329 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475255 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897534 0.0621764 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1209392899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0811167049 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1456 483. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1294 810. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000798 -0.000003271 -0.000002009 2 9 0.000000266 -0.000003543 -0.000001115 3 9 0.000000201 -0.000000245 -0.000000784 4 8 -0.000000209 0.000001462 0.000000667 5 7 -0.000000636 -0.000002033 0.000002994 6 7 0.000000448 0.000000310 -0.000001678 7 7 -0.000001043 -0.000000546 0.000004495 8 7 -0.000001090 -0.000002110 0.000005265 9 7 -0.000000337 0.000005393 0.000000740 10 6 -0.000000036 -0.000000063 0.000000016 11 6 0.000000477 -0.000000861 -0.000001993 12 6 -0.000000329 -0.000001536 0.000001411 13 6 -0.000000073 -0.000000429 -0.000000133 14 6 0.000000708 0.000000947 -0.000003304 15 6 0.000000281 -0.000001081 -0.000001636 16 6 0.000000203 -0.000001980 -0.000000760 17 6 0.000000036 0.000001359 0.000000121 18 6 0.000000268 -0.000000677 -0.000001003 19 6 0.000000605 -0.000001925 -0.000000746 20 6 -0.000000002 0.000001392 -0.000000239 21 6 -0.000000472 -0.000003511 0.000003575 22 6 0.000000510 -0.000002514 -0.000001680 23 6 0.000000023 -0.000000322 -0.000000569 24 6 0.000000214 0.000000677 -0.000000821 25 6 -0.000001451 -0.000000483 0.000004931 26 6 0.000000299 -0.000000049 -0.000000811 27 6 0.000000076 0.000002625 -0.000000603 28 6 0.000000126 0.000001169 -0.000000444 29 6 -0.000000205 0.000003821 -0.000000077 30 6 -0.000000124 0.000003128 0.000000004 31 6 -0.000000433 0.000004191 0.000000387 32 1 0.000000731 -0.000001917 -0.000002573 33 1 -0.000000349 -0.000001700 0.000001783 34 1 -0.000000002 -0.000003357 0.000000631 35 1 0.000000600 0.000002299 -0.000002769 36 1 0.000000838 0.000001353 -0.000003346 37 1 0.000001091 0.000000734 -0.000004625 38 1 -0.000000593 0.000001328 0.000001958 39 1 -0.000000198 0.000002648 0.000000358 40 1 0.000000408 -0.000003267 -0.000001271 41 1 -0.000000140 0.000002692 -0.000000029 42 1 -0.000000557 -0.000004523 0.000003013 43 1 0.000000496 -0.000003488 -0.000001739 44 1 -0.000001554 0.000000436 0.000006298 45 1 0.000000373 -0.000001522 -0.000001292 46 1 -0.000000008 0.000003112 -0.000000421 47 1 0.000000078 0.000000610 -0.000000516 48 1 -0.000000313 0.000005264 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006298 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000089 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 1.00D-10 DEPred=-3.62D-11 R=-2.76D+00 Trust test=-2.76D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.05670758D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51028 0.48972 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 -0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 -0.00000 0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 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D98 -0.00120 0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D99 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D100 3.14055 0.00000 -0.00000 0.00000 0.00000 3.14055 D101 -3.13887 -0.00000 0.00000 -0.00000 0.00000 -3.13887 D102 0.00939 0.00000 0.00000 -0.00000 0.00000 0.00939 D103 0.00286 -0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D105 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D106 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 -0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 -0.00000 -0.00000 -0.00000 3.13307 D112 -0.00509 -0.00000 -0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 -0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00156 -0.00000 -0.00000 0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.714226D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573163 2.602385 2 9 0 -3.555965 -0.942277 1.735040 3 9 0 -6.925342 -0.954852 -1.503806 4 8 0 -0.782274 0.312689 -1.216033 5 7 0 -2.180284 1.986190 0.808053 6 7 0 1.562386 -1.045278 0.237835 7 7 0 -1.971446 2.726870 -0.301219 8 7 0 -3.793179 3.458426 0.801951 9 7 0 8.655587 0.780395 -1.744296 10 6 0 -1.502349 -0.185900 -0.116569 11 6 0 -0.864621 -1.548209 0.272382 12 6 0 -1.373802 0.812788 1.053179 13 6 0 -2.968285 -0.396082 -0.486352 14 6 0 -0.773469 -2.475645 -0.936052 15 6 0 0.490712 -1.367166 0.889003 16 6 0 -3.929218 -0.766704 0.446878 17 6 0 -3.407851 -0.222467 -1.795839 18 6 0 2.654875 -0.936540 1.066526 19 6 0 -5.260994 -0.960865 0.140622 20 6 0 -4.735428 -0.407282 -2.156521 21 6 0 -3.275418 2.425734 1.441480 22 6 0 2.395059 -1.185971 2.386771 23 6 0 -5.638979 -0.773566 -1.176847 24 6 0 3.951080 -0.572954 0.484809 25 6 0 -2.963685 3.596884 -0.256555 26 6 0 5.120246 -0.544637 1.252219 27 6 0 4.025853 -0.245145 -0.872708 28 6 0 6.330424 -0.196226 0.684983 29 6 0 5.231523 0.103965 -1.451139 30 6 0 6.392605 0.130801 -0.673649 31 6 0 7.641075 0.489370 -1.264459 32 1 0 -1.520554 -1.988219 1.024410 33 1 0 -0.330054 1.111106 1.134380 34 1 0 -1.696955 0.379127 1.994464 35 1 0 -0.096415 -2.052495 -1.673604 36 1 0 -1.753601 -2.609433 -1.390748 37 1 0 -0.395700 -3.450301 -0.632530 38 1 0 -1.018354 1.250869 -1.305915 39 1 0 -2.679196 0.058518 -2.541330 40 1 0 -5.972366 -1.243659 0.900838 41 1 0 -5.069651 -0.271731 -3.174079 42 1 0 -3.644171 1.973893 2.347064 43 1 0 3.069481 -1.163964 3.225223 44 1 0 -3.084428 4.355393 -1.011550 45 1 0 5.089809 -0.802421 2.301335 46 1 0 3.122205 -0.267713 -1.463157 47 1 0 7.229037 -0.178118 1.284255 48 1 0 5.281172 0.356777 -2.500347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430251 0.000000 3 F 8.720031 4.673647 0.000000 4 O 4.523461 4.239945 6.279073 0.000000 5 N 4.942802 3.365668 6.042351 2.975224 0.000000 6 N 2.557727 5.333831 8.665046 3.074938 4.850003 7 N 5.855486 4.485498 6.288273 2.842408 1.350076 8 N 7.009340 4.504788 5.882515 4.799319 2.183792 9 N 9.330047 12.813874 15.679103 9.464197 11.197523 10 C 3.789006 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122476 6.343442 2.384345 3.809185 12 C 3.545637 2.882190 6.362571 2.397776 1.444774 13 C 4.969483 2.361838 4.123801 2.411107 2.823411 14 C 3.953882 4.150691 6.362445 2.802370 4.992895 15 C 1.743993 4.155947 7.803422 2.978856 4.287862 16 C 5.207836 1.352592 3.580129 3.719357 3.281409 17 C 6.196304 3.606545 3.604776 2.741573 3.628408 18 C 2.534033 6.246718 9.919048 4.310992 5.655787 19 C 6.517450 2.334446 2.339708 4.849885 4.315249 20 C 7.349435 4.101414 2.349807 4.126779 4.587611 21 C 5.786412 3.392401 5.781437 4.212256 1.339309 22 C 1.710950 5.991563 10.102469 5.032060 5.786943 23 C 7.459575 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619396 11.063317 5.107041 6.651866 25 C 6.974148 4.992116 6.161872 4.057719 2.083613 26 C 4.695259 8.698728 12.363662 6.455000 7.739516 27 C 4.961884 8.048000 10.992299 4.852539 6.805876 28 C 6.066074 9.969950 13.456658 7.379928 8.786935 29 C 6.276553 9.405653 12.203001 6.022009 7.973807 30 C 6.749782 10.292100 13.387887 7.197649 8.895635 31 C 8.172933 11.679910 14.639794 8.425341 10.148638 32 H 2.789929 2.396223 6.055696 3.295273 4.034598 33 H 3.242023 3.870875 7.397704 2.523175 2.072585 34 H 3.183073 2.295501 6.430663 3.338914 2.055196 35 H 4.383791 4.981960 6.918663 2.504769 5.178041 36 H 4.821774 3.974729 5.431144 3.084283 5.112391 37 H 3.909453 4.677910 7.044332 3.827533 5.900462 38 H 5.133282 4.527335 6.308477 0.971594 2.521833 39 H 6.389695 4.478577 4.486996 2.327945 3.896563 40 H 6.934932 2.574046 2.602669 5.817251 4.982010 41 H 8.297131 5.180765 2.588447 4.749431 5.413320 42 H 5.647096 2.981007 5.845754 4.862686 2.124070 43 H 2.443399 6.794580 11.059110 6.061458 6.582265 44 H 7.928032 5.985934 6.572187 4.656735 3.121146 45 H 4.425354 8.665429 12.604213 6.935179 7.928461 46 H 4.888335 7.435150 10.071097 3.955110 6.193130 47 H 6.764521 10.821433 14.447251 8.406750 9.666763 48 H 7.096624 9.885395 12.317161 6.198128 8.323090 6 7 8 9 10 6 N 0.000000 7 N 5.196889 0.000000 8 N 7.020232 2.251859 0.000000 9 N 7.587847 10.899774 12.985646 0.000000 10 C 3.202614 2.956075 4.401442 10.332807 0.000000 11 C 2.478810 4.453132 5.824370 10.006185 1.553662 12 C 3.569089 2.419770 3.593870 10.412280 1.543442 13 C 4.633885 3.283412 4.146975 11.750784 1.526396 14 C 2.979963 5.376274 6.881315 10.008104 2.538849 15 C 1.294650 4.923411 6.453343 8.843725 2.525640 16 C 5.502638 4.074013 4.242205 12.867481 2.558221 17 C 5.432873 3.604961 4.521721 12.105162 2.540123 18 C 1.375531 6.057570 7.807889 6.845227 4.386991 19 C 6.824595 4.961425 4.703399 14.151189 3.846314 20 C 6.767751 4.572161 4.958234 13.449900 3.829258 21 C 6.074623 2.197277 1.320427 12.458138 3.520216 22 C 2.308909 6.449960 7.897871 7.754130 4.738844 23 C 7.344033 5.144956 5.023183 14.389976 4.310597 24 C 2.447436 6.825173 8.736484 5.378927 5.500123 25 C 6.502262 1.320401 1.351911 12.047965 4.057654 26 C 3.733360 7.962916 9.781432 4.820109 6.772078 27 C 2.818189 6.717668 8.812388 4.821393 5.579989 28 C 4.863642 8.856531 10.763712 3.501653 7.873686 29 C 4.199519 7.751433 9.888077 3.502530 6.870963 30 C 5.054204 8.765594 10.816685 2.586377 7.920918 31 C 6.446898 9.916390 11.992810 1.159385 9.239905 32 H 3.318488 4.918604 5.905951 10.903431 2.133194 33 H 3.005847 2.714002 4.196862 9.441287 2.149738 34 H 3.967112 3.295058 3.911308 11.014285 2.193989 35 H 2.723914 5.314274 7.082703 9.199337 2.808057 36 H 4.011812 5.450749 6.766589 10.952951 2.749577 37 H 3.221145 6.383587 7.831417 10.052891 3.485283 38 H 3.783607 2.023951 4.125053 9.695290 1.926941 39 H 5.189715 3.555153 4.896719 11.385678 2.706321 40 H 7.566467 5.763454 5.183457 15.002351 4.704786 41 H 7.498230 5.181101 5.599309 13.839559 4.699082 42 H 6.377498 3.221550 2.147886 13.017208 3.914281 43 H 3.348119 7.279102 8.621765 7.725363 5.746809 44 H 7.233332 2.096517 2.143750 12.294123 4.891554 45 H 4.093864 8.312070 9.965463 5.620250 7.048611 46 H 2.435368 6.021869 8.175412 5.638785 4.817312 47 H 5.827340 9.777606 11.616640 3.482229 8.843047 48 H 4.826258 7.940653 10.142448 3.483926 7.210622 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889888 3.056801 0.000000 15 C 1.499975 2.873250 3.846981 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846001 4.482389 17 C 3.535980 3.650481 1.392163 3.571556 4.870062 18 C 3.659461 4.392103 5.858623 4.258252 2.213720 19 C 4.437390 4.369080 2.443070 4.857126 5.814402 20 C 4.710036 4.805338 2.431539 4.633011 6.124470 21 C 4.792803 2.523592 3.431255 5.994659 5.373552 22 C 3.902226 4.469655 6.135489 4.769065 2.429543 23 C 5.049241 5.067669 2.784220 5.160256 6.495630 24 C 4.918050 5.531518 6.989424 5.287763 3.573275 25 C 5.581920 3.463282 3.999575 6.491100 6.155238 26 C 6.147021 6.637386 8.274602 6.576716 4.716044 27 C 5.189021 5.829626 7.006428 5.292696 4.106067 28 C 7.332583 7.778739 9.374325 7.634710 5.959444 29 C 6.546997 7.099603 8.271500 6.555885 5.487785 30 C 7.508753 7.985244 9.377577 7.629878 6.286345 31 C 8.880342 9.313649 10.674643 8.927693 7.694922 32 H 1.090598 2.804996 2.629302 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165104 2.622155 34 H 2.715321 1.085590 2.893385 4.194100 3.009562 35 H 2.152047 4.156550 3.521493 1.086941 2.716864 36 H 2.163905 4.222396 2.681849 1.088718 3.431826 37 H 2.157940 4.687454 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680740 3.752823 3.734843 39 H 3.713654 3.897881 2.124422 3.553969 4.883449 40 H 5.155266 5.039738 3.415726 5.649822 6.464268 41 H 5.584780 5.718845 3.413953 5.321953 6.973252 42 H 4.943218 2.859524 3.755243 6.230423 5.512338 43 H 4.933971 5.326170 7.128818 5.814205 3.485579 44 H 6.436500 4.442904 4.781823 7.211748 7.010093 45 H 6.334674 6.778279 8.536346 6.903505 4.844101 46 H 4.532830 5.264362 6.169659 4.508777 3.696784 47 H 8.270933 8.662802 10.352195 8.616756 6.853838 48 H 7.006266 7.558054 8.525053 6.865006 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742380 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407103 4.184585 6.827435 4.135674 4.806582 22 C 6.628382 7.217779 1.368491 7.981918 8.490684 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882771 7.712202 1.466539 9.226660 9.080721 25 C 4.524154 4.141754 7.339667 5.119419 4.773080 26 C 9.087942 9.062168 2.503222 10.448878 10.429415 27 C 8.080624 7.490838 2.473507 9.369345 8.856326 28 C 10.278249 10.049337 3.768726 11.629359 11.426801 29 C 9.395728 8.652408 3.749720 10.665856 10.004952 30 C 10.421187 9.870818 4.258879 11.732909 11.239287 31 C 11.763421 11.084577 5.685851 13.059128 12.440964 32 H 2.761757 3.825385 4.306044 3.978370 4.790939 33 H 4.117379 4.453924 3.620396 5.440109 5.704635 34 H 2.948042 4.201842 4.640094 4.234936 5.203983 35 H 4.565093 3.785439 4.040207 5.581751 4.945743 36 H 3.392024 2.932277 5.317089 4.167095 3.785125 37 H 4.566460 4.565660 4.302533 5.519614 5.515048 38 H 3.951710 2.849640 4.889361 4.998423 4.158081 39 H 3.342594 1.079652 6.516063 3.859753 2.143161 40 H 2.146629 3.858968 8.634296 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347064 4.695050 7.056089 4.011896 5.209906 43 H 7.540478 8.249443 2.209884 8.885540 9.510644 44 H 5.392269 4.655805 8.078525 5.858971 5.169124 45 H 9.207776 9.451636 2.733431 10.575109 10.796477 46 H 7.322553 6.538681 2.658012 8.563328 7.889400 47 H 11.205101 11.073949 4.641720 12.566681 12.451502 48 H 9.735483 8.736761 4.614400 10.947519 10.051581 21 22 23 24 25 21 C 0.000000 22 C 6.789131 0.000000 23 C 4.762098 8.798592 0.000000 24 C 7.882235 2.532677 9.735018 0.000000 25 C 2.086167 7.653693 5.206243 8.108708 0.000000 26 C 8.907643 3.020789 11.032393 1.398810 9.207526 27 C 8.111574 3.764153 9.684044 1.398536 7.999655 28 C 9.985949 4.400316 12.127091 2.417286 10.082393 29 C 9.280405 4.943584 10.909313 2.417778 8.988268 30 C 10.159290 5.203887 12.076013 2.792551 9.986384 31 C 11.412337 6.607491 13.340259 4.219542 11.096551 32 H 4.768278 4.222755 4.825177 5.677405 5.909050 33 H 3.240020 3.777736 6.089207 4.646085 3.879408 34 H 2.643093 4.398638 5.188975 5.923328 4.126215 35 H 6.313822 4.841999 5.709854 4.819752 6.491898 36 H 5.974141 5.788547 4.302595 6.341005 6.424101 37 H 6.864553 4.693794 5.912120 5.331235 7.509908 38 H 3.744707 5.587979 5.046303 5.588228 3.223237 39 H 4.671400 7.182130 3.363702 7.315520 4.221513 40 H 4.585876 8.498536 2.156133 9.954783 5.815717 41 H 5.639059 9.353116 2.136565 9.739188 5.283297 42 H 1.077135 6.816056 4.893439 8.224491 3.142609 43 H 7.505026 1.076257 9.765649 2.938771 8.437271 44 H 3.126886 8.501769 5.732301 8.719292 1.077002 45 H 9.007628 2.723250 11.278541 2.156183 9.526566 46 H 7.524703 4.024163 8.780444 2.138874 7.309518 47 H 10.823509 5.059512 13.114779 3.397059 10.977993 48 H 9.645405 5.881637 11.057985 3.397750 9.138412 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799710 6.115554 8.060044 7.489735 8.366107 33 H 5.697468 4.984150 6.802430 6.215335 7.030229 34 H 6.919429 6.431246 8.153808 7.742849 8.521824 35 H 6.168276 4.571766 7.093161 5.752107 6.919109 36 H 7.648427 6.265805 8.688135 7.493873 8.624604 37 H 6.513127 5.466337 7.587199 6.705860 7.675094 38 H 6.888418 5.279181 7.749987 6.355898 7.521744 39 H 8.694027 6.916227 9.573257 7.985615 9.262345 40 H 11.120168 10.203278 12.349184 11.527142 12.540361 41 H 11.113082 9.382175 12.035770 10.451021 11.738718 42 H 9.184590 8.609317 10.342363 9.833663 10.642301 43 H 2.912378 4.307193 4.245360 5.305698 5.284011 44 H 9.820979 8.469966 10.594097 9.350022 10.381498 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347448 3.321927 0.000000 34 H 9.890983 2.564459 1.773120 0.000000 35 H 8.154583 3.051489 4.236477 4.682866 0.000000 36 H 9.893355 2.504637 4.716479 4.516012 1.771004 37 H 8.972742 2.479603 4.892107 4.822746 1.768409 38 H 8.692946 4.021730 2.539357 3.480365 3.449258 39 H 10.407882 4.271543 4.487455 4.651991 3.446749 40 H 13.893080 4.515336 6.118426 4.701977 6.465970 41 H 12.875887 5.759317 6.552773 6.205847 5.491413 42 H 11.941678 4.685883 3.632956 2.541507 6.705531 43 H 6.617418 5.156685 4.593953 5.158954 5.900075 44 H 11.403793 6.843409 4.766234 5.174156 7.101236 45 H 4.570839 6.836195 5.865006 6.895679 6.652800 46 H 4.586158 5.541060 4.535023 5.966393 3.686359 47 H 2.666694 8.938643 7.669708 8.971525 8.119388 48 H 2.667235 8.011642 6.728010 8.300487 5.950339 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930614 4.789796 0.000000 39 H 3.049349 4.601052 2.388796 0.000000 40 H 4.991461 6.190290 5.969478 4.938538 0.000000 41 H 4.431851 6.197466 4.713953 2.494737 4.285381 42 H 6.209056 6.989451 4.556527 5.338187 4.226666 43 H 6.830716 5.667192 6.563004 8.233764 9.336172 44 H 7.100965 8.264488 3.740772 4.579037 6.583828 45 H 7.983047 6.760891 7.384979 9.195111 11.159202 46 H 5.409471 4.816063 4.413054 5.909749 9.447336 47 H 9.682702 8.515742 8.761875 10.623755 13.249884 48 H 7.714768 7.085863 6.473801 7.966059 11.864719 41 42 43 44 45 41 H 0.000000 42 H 6.128446 0.000000 43 H 10.391949 7.462602 0.000000 44 H 5.479774 4.155134 9.288925 0.000000 45 H 11.553200 9.164738 2.250780 10.217456 0.000000 46 H 8.368618 8.082476 4.773568 7.752377 4.281213 47 H 13.082172 11.134962 4.694801 11.497435 2.449592 48 H 10.391750 10.284659 6.323478 9.390884 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897531 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1208080854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0809855071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000618 -0.000003378 -0.000002097 2 9 0.000000381 -0.000003609 -0.000000947 3 9 0.000000209 -0.000000254 -0.000000785 4 8 -0.000000200 0.000001408 0.000000642 5 7 -0.000000690 -0.000001827 0.000002997 6 7 0.000000251 0.000000167 -0.000001380 7 7 -0.000000967 -0.000000191 0.000003967 8 7 -0.000001193 -0.000002469 0.000005183 9 7 -0.000000386 0.000005332 0.000000729 10 6 0.000000034 -0.000000362 -0.000000048 11 6 0.000000518 -0.000000662 -0.000001943 12 6 -0.000000215 -0.000001976 0.000001351 13 6 0.000000082 -0.000000308 -0.000000270 14 6 0.000000758 0.000001044 -0.000003262 15 6 0.000000531 -0.000001044 -0.000001812 16 6 0.000000262 -0.000001950 -0.000000689 17 6 -0.000000082 0.000001337 0.000000021 18 6 0.000000319 -0.000000590 -0.000001410 19 6 0.000000285 -0.000001980 -0.000000880 20 6 -0.000000011 0.000001390 -0.000000143 21 6 -0.000000824 -0.000003069 0.000003779 22 6 0.000000497 -0.000002504 -0.000001571 23 6 0.000000159 -0.000000259 -0.000000678 24 6 0.000000247 0.000000669 -0.000000862 25 6 -0.000001163 -0.000000668 0.000005283 26 6 0.000000202 -0.000000014 -0.000000900 27 6 -0.000000008 0.000002558 -0.000000436 28 6 0.000000069 0.000001185 -0.000000494 29 6 -0.000000123 0.000003774 -0.000000016 30 6 -0.000000093 0.000003097 -0.000000065 31 6 -0.000000337 0.000004311 0.000000418 32 1 0.000000693 -0.000001939 -0.000002532 33 1 -0.000000355 -0.000001677 0.000001708 34 1 -0.000000049 -0.000003344 0.000000758 35 1 0.000000554 0.000002276 -0.000002694 36 1 0.000000779 0.000001337 -0.000003375 37 1 0.000001090 0.000000745 -0.000004627 38 1 -0.000000538 0.000001473 0.000001932 39 1 -0.000000207 0.000002621 0.000000382 40 1 0.000000428 -0.000003272 -0.000001241 41 1 -0.000000119 0.000002692 0.000000058 42 1 -0.000000558 -0.000004488 0.000003061 43 1 0.000000562 -0.000003441 -0.000001627 44 1 -0.000001561 0.000000362 0.000006356 45 1 0.000000369 -0.000001478 -0.000001266 46 1 -0.000000023 0.000003081 -0.000000407 47 1 0.000000104 0.000000651 -0.000000512 48 1 -0.000000299 0.000005245 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006356 RMS 0.000001916 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 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= -7.32D-11 DEPred=-2.71D-11 R= 2.70D+00 Trust test= 2.70D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.57034826D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 -0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88989 0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 -0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92432 -0.00000 0.00000 0.00000 0.00000 1.92432 A58 2.10796 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09199 A78 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A79 2.10093 0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 -0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D5 -2.88293 0.00000 0.00000 0.00000 0.00000 -2.88293 D6 -0.80604 -0.00000 0.00000 0.00000 0.00000 -0.80604 D7 1.31714 -0.00000 0.00000 0.00000 0.00000 1.31714 D8 3.02620 -0.00000 0.00000 -0.00000 -0.00000 3.02620 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01322 -0.00000 0.00000 -0.00000 -0.00000 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3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 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=-6.203924D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573153 2.602387 2 9 0 -3.555967 -0.942283 1.735037 3 9 0 -6.925339 -0.954856 -1.503814 4 8 0 -0.782273 0.312696 -1.216028 5 7 0 -2.180290 1.986191 0.808059 6 7 0 1.562388 -1.045276 0.237835 7 7 0 -1.971450 2.726874 -0.301211 8 7 0 -3.793190 3.458421 0.801953 9 7 0 8.655592 0.780379 -1.744302 10 6 0 -1.502350 -0.185897 -0.116566 11 6 0 -0.864620 -1.548205 0.272384 12 6 0 -1.373807 0.812789 1.053185 13 6 0 -2.968285 -0.396080 -0.486352 14 6 0 -0.773467 -2.475640 -0.936052 15 6 0 0.490713 -1.367161 0.889004 16 6 0 -3.929218 -0.766708 0.446875 17 6 0 -3.407849 -0.222463 -1.795839 18 6 0 2.654877 -0.936537 1.066526 19 6 0 -5.260994 -0.960870 0.140616 20 6 0 -4.735425 -0.407280 -2.156524 21 6 0 -3.275429 2.425730 1.441483 22 6 0 2.395060 -1.185962 2.386772 23 6 0 -5.638976 -0.773568 -1.176853 24 6 0 3.951082 -0.572953 0.484808 25 6 0 -2.963692 3.596885 -0.256548 26 6 0 5.120247 -0.544632 1.252218 27 6 0 4.025857 -0.245153 -0.872712 28 6 0 6.330426 -0.196225 0.684981 29 6 0 5.231527 0.103952 -1.451144 30 6 0 6.392609 0.130793 -0.673653 31 6 0 7.641079 0.489358 -1.264464 32 1 0 -1.520552 -1.988217 1.024411 33 1 0 -0.330060 1.111109 1.134388 34 1 0 -1.696961 0.379126 1.994468 35 1 0 -0.096414 -2.052488 -1.673604 36 1 0 -1.753599 -2.609430 -1.390747 37 1 0 -0.395696 -3.450295 -0.632531 38 1 0 -1.018354 1.250876 -1.305908 39 1 0 -2.679193 0.058526 -2.541328 40 1 0 -5.972366 -1.243668 0.900831 41 1 0 -5.069646 -0.271726 -3.174082 42 1 0 -3.644183 1.973885 2.347064 43 1 0 3.069482 -1.163954 3.225223 44 1 0 -3.084433 4.355396 -1.011542 45 1 0 5.089810 -0.802408 2.301336 46 1 0 3.122209 -0.267725 -1.463162 47 1 0 7.229038 -0.178113 1.284254 48 1 0 5.281177 0.356757 -2.500354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430253 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523456 4.239945 6.279073 0.000000 5 N 4.942799 3.365670 6.042351 2.975224 0.000000 6 N 2.557727 5.333833 8.665046 3.074938 4.850008 7 N 5.855480 4.485501 6.288276 2.842409 1.350076 8 N 7.009337 4.504788 5.882511 4.799318 2.183792 9 N 9.330047 12.813880 15.679103 9.464201 11.197538 10 C 3.789004 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122475 6.343442 2.384345 3.809185 12 C 3.545633 2.882190 6.362571 2.397776 1.444774 13 C 4.969482 2.361838 4.123801 2.411107 2.823411 14 C 3.953883 4.150688 6.362442 2.802371 4.992895 15 C 1.743993 4.155949 7.803422 2.978854 4.287864 16 C 5.207837 1.352592 3.580129 3.719357 3.281410 17 C 6.196304 3.606545 3.604776 2.741573 3.628407 18 C 2.534033 6.246721 9.919048 4.310990 5.655791 19 C 6.517452 2.334446 2.339708 4.849885 4.315250 20 C 7.349435 4.101414 2.349807 4.126779 4.587610 21 C 5.786410 3.392401 5.781434 4.212255 1.339309 22 C 1.710950 5.991566 10.102470 5.032056 5.786944 23 C 7.459576 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619400 11.063317 5.107041 6.651874 25 C 6.974144 4.992119 6.161872 4.057719 2.083613 26 C 4.695259 8.698732 12.363662 6.454998 7.739521 27 C 4.961885 8.048005 10.992299 4.852543 6.805890 28 C 6.066074 9.969954 13.456658 7.379928 8.786943 29 C 6.276554 9.405658 12.203001 6.022014 7.973823 30 C 6.749782 10.292105 13.387887 7.197652 8.895648 31 C 8.172933 11.679916 14.639794 8.425344 10.148652 32 H 2.789929 2.396222 6.055697 3.295273 4.034598 33 H 3.242017 3.870875 7.397704 2.523176 2.072585 34 H 3.183071 2.295502 6.430662 3.338914 2.055196 35 H 4.383793 4.981957 6.918658 2.504770 5.178041 36 H 4.821775 3.974724 5.431141 3.084286 5.112391 37 H 3.909457 4.677907 7.044330 3.827533 5.900462 38 H 5.133276 4.527336 6.308478 0.971594 2.521833 39 H 6.389694 4.478577 4.486996 2.327945 3.896561 40 H 6.934934 2.574046 2.602669 5.817252 4.982011 41 H 8.297131 5.180765 2.588447 4.749431 5.413318 42 H 5.647096 2.981006 5.845748 4.862684 2.124070 43 H 2.443399 6.794584 11.059112 6.061454 6.582264 44 H 7.928027 5.985937 6.572189 4.656734 3.121146 45 H 4.425353 8.665432 12.604213 6.935176 7.928462 46 H 4.888335 7.435155 10.071098 3.955116 6.193147 47 H 6.764521 10.821437 14.447250 8.406748 9.666769 48 H 7.096624 9.885401 12.317161 6.198134 8.323109 6 7 8 9 10 6 N 0.000000 7 N 5.196893 0.000000 8 N 7.020237 2.251859 0.000000 9 N 7.587847 10.899787 12.985665 0.000000 10 C 3.202616 2.956076 4.401440 10.332812 0.000000 11 C 2.478809 4.453132 5.824369 10.006185 1.553662 12 C 3.569095 2.419770 3.593870 10.412292 1.543442 13 C 4.633886 3.283413 4.146972 11.750787 1.526396 14 C 2.979961 5.376276 6.881313 10.008100 2.538848 15 C 1.294650 4.923411 6.453344 8.843725 2.525639 16 C 5.502639 4.074016 4.242204 12.867485 2.558221 17 C 5.432873 3.604962 4.521717 12.105162 2.540123 18 C 1.375531 6.057572 7.807895 6.845227 4.386992 19 C 6.824596 4.961428 4.703398 14.151191 3.846314 20 C 6.767750 4.572162 4.958229 13.449899 3.829258 21 C 6.074629 2.197278 1.320427 12.458156 3.520215 22 C 2.308910 6.449957 7.897872 7.754130 4.738843 23 C 7.344032 5.144959 5.023180 14.389977 4.310597 24 C 2.447436 6.825179 8.736493 5.378927 5.500126 25 C 6.502266 1.320401 1.351911 12.047982 4.057654 26 C 3.733361 7.962918 9.781438 4.820109 6.772079 27 C 2.818189 6.717681 8.812404 4.821393 5.579994 28 C 4.863642 8.856536 10.763722 3.501652 7.873688 29 C 4.199519 7.751448 9.888095 3.502530 6.870969 30 C 5.054204 8.765604 10.816701 2.586377 7.920922 31 C 6.446898 9.916403 11.992828 1.159385 9.239910 32 H 3.318487 4.918604 5.905949 10.903431 2.133194 33 H 3.005855 2.714001 4.196863 9.441302 2.149738 34 H 3.967119 3.295058 3.911308 11.014297 2.193989 35 H 2.723913 5.314275 7.082701 9.199334 2.808057 36 H 4.011811 5.450751 6.766585 10.952947 2.749577 37 H 3.221141 6.383588 7.831416 10.052883 3.485283 38 H 3.783607 2.023952 4.125052 9.695297 1.926941 39 H 5.189715 3.555153 4.896714 11.385678 2.706321 40 H 7.566467 5.763457 5.183457 15.002354 4.704786 41 H 7.498229 5.181102 5.599303 13.839557 4.699082 42 H 6.377504 3.221551 2.147886 13.017227 3.914279 43 H 3.348119 7.279098 8.621766 7.725363 5.746808 44 H 7.233336 2.096517 2.143750 12.294140 4.891555 45 H 4.093864 8.312067 9.965465 5.620250 7.048610 46 H 2.435368 6.021886 8.175430 5.638784 4.817319 47 H 5.827340 9.777609 11.616648 3.482228 8.843048 48 H 4.826259 7.940673 10.142470 3.483926 7.210628 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056800 0.000000 15 C 1.499975 2.873251 3.846982 2.481472 0.000000 16 C 3.167483 3.064726 1.389845 3.845999 4.482389 17 C 3.535980 3.650481 1.392163 3.571556 4.870062 18 C 3.659461 4.392108 5.858624 4.258250 2.213720 19 C 4.437390 4.369081 2.443070 4.857123 5.814403 20 C 4.710036 4.805338 2.431539 4.633010 6.124470 21 C 4.792802 2.523592 3.431253 5.994657 5.373553 22 C 3.902226 4.469656 6.135489 4.769065 2.429543 23 C 5.049241 5.067668 2.784220 5.160254 6.495630 24 C 4.918050 5.531526 6.989426 5.287761 3.573275 25 C 5.581919 3.463282 3.999575 6.491099 6.155238 26 C 6.147021 6.637390 8.274603 6.576715 4.716044 27 C 5.189021 5.829639 7.006431 5.292692 4.106067 28 C 7.332583 7.778746 9.374326 7.634708 5.959444 29 C 6.546997 7.099616 8.271504 6.555880 5.487785 30 C 7.508754 7.985255 9.377580 7.629874 6.286345 31 C 8.880342 9.313660 10.674646 8.927690 7.694922 32 H 1.090598 2.804995 2.629303 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165105 2.622156 34 H 2.715321 1.085590 2.893385 4.194100 3.009565 35 H 2.152047 4.156551 3.521490 1.086941 2.716864 36 H 2.163905 4.222395 2.681848 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727680 38 H 3.217063 2.425610 2.680740 3.752823 3.734841 39 H 3.713655 3.897880 2.124422 3.553970 4.883448 40 H 5.155265 5.039739 3.415726 5.649818 6.464269 41 H 5.584781 5.718845 3.413953 5.321952 6.973252 42 H 4.943217 2.859524 3.755239 6.230420 5.512340 43 H 4.933971 5.326170 7.128818 5.814205 3.485579 44 H 6.436501 4.442904 4.781824 7.211748 7.010093 45 H 6.334674 6.778280 8.536346 6.903506 4.844101 46 H 4.532830 5.264377 6.169663 4.508771 3.696784 47 H 8.270933 8.662807 10.352196 8.616755 6.853838 48 H 7.006267 7.558070 8.525057 6.865000 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742380 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407102 4.184581 6.827441 4.135672 4.806577 22 C 6.628384 7.217778 1.368491 7.981919 8.490683 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882773 7.712202 1.466539 9.226661 9.080721 25 C 4.524156 4.141752 7.339669 5.119421 4.773079 26 C 9.087944 9.062167 2.503222 10.448879 10.429414 27 C 8.080628 7.490839 2.473507 9.369347 8.856326 28 C 10.278251 10.049337 3.768726 11.629361 11.426800 29 C 9.395732 8.652409 3.749720 10.665859 10.004952 30 C 10.421190 9.870819 4.258879 11.732911 11.239287 31 C 11.763425 11.084578 5.685851 13.059130 12.440964 32 H 2.761758 3.825387 4.306044 3.978371 4.790941 33 H 4.117379 4.453924 3.620401 5.440109 5.704634 34 H 2.948042 4.201842 4.640101 4.234936 5.203982 35 H 4.565090 3.785437 4.040206 5.581747 4.945740 36 H 3.392020 2.932278 5.317088 4.167090 3.785124 37 H 4.566458 4.565660 4.302531 5.519612 5.515047 38 H 3.951712 2.849640 4.889360 4.998424 4.158082 39 H 3.342594 1.079652 6.516062 3.859753 2.143161 40 H 2.146629 3.858968 8.634298 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347060 4.695045 7.056096 4.011892 5.209900 43 H 7.540480 8.249442 2.209885 8.885543 9.510643 44 H 5.392271 4.655804 8.078527 5.858973 5.169123 45 H 9.207777 9.451634 2.733431 10.575110 10.796475 46 H 7.322557 6.538683 2.658012 8.563331 7.889400 47 H 11.205103 11.073948 4.641720 12.566683 12.451500 48 H 9.735487 8.736762 4.614400 10.947522 10.051582 21 22 23 24 25 21 C 0.000000 22 C 6.789133 0.000000 23 C 4.762095 8.798592 0.000000 24 C 7.882245 2.532677 9.735018 0.000000 25 C 2.086167 7.653691 5.206243 8.108715 0.000000 26 C 8.907651 3.020788 11.032393 1.398810 9.207530 27 C 8.111589 3.764154 9.684045 1.398536 7.999669 28 C 9.985959 4.400316 12.127091 2.417286 10.082400 29 C 9.280422 4.943584 10.909314 2.417778 8.988284 30 C 10.159305 5.203887 12.076014 2.792551 9.986397 31 C 11.412354 6.607491 13.340260 4.219542 11.096566 32 H 4.768277 4.222755 4.825179 5.677405 5.909050 33 H 3.240020 3.777735 6.089207 4.646095 3.879407 34 H 2.643093 4.398640 5.188975 5.923336 4.126215 35 H 6.313820 4.842000 5.709850 4.819750 6.491898 36 H 5.974138 5.788547 4.302592 6.341003 6.424101 37 H 6.864551 4.693795 5.912118 5.331231 7.509908 38 H 3.744706 5.587975 5.046304 5.588229 3.223237 39 H 4.671395 7.182128 3.363702 7.315518 4.221510 40 H 4.585875 8.498539 2.156134 9.954785 5.815720 41 H 5.639053 9.353115 2.136565 9.739186 5.283295 42 H 1.077135 6.816060 4.893433 8.224502 3.142609 43 H 7.505028 1.076257 9.765650 2.938771 8.437269 44 H 3.126886 8.501766 5.732302 8.719298 1.077002 45 H 9.007632 2.723250 11.278541 2.156183 9.526565 46 H 7.524721 4.024164 8.780445 2.138874 7.309536 47 H 10.823518 5.059511 13.114779 3.397059 10.977997 48 H 9.645425 5.881637 11.057986 3.397750 9.138433 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799710 6.115554 8.060044 7.489734 8.366107 33 H 5.697474 4.984166 6.802438 6.215351 7.030242 34 H 6.919436 6.431258 8.153816 7.742862 8.521835 35 H 6.168275 4.571761 7.093160 5.752102 6.919107 36 H 7.648426 6.265802 8.688134 7.493869 8.624601 37 H 6.513124 5.466329 7.587195 6.705851 7.675087 38 H 6.888417 5.279188 7.749988 6.355906 7.521748 39 H 8.694025 6.916227 9.573255 7.985616 9.262344 40 H 11.120170 10.203280 12.349187 11.527145 12.540364 41 H 11.113080 9.382174 12.035768 10.451020 11.738716 42 H 9.184599 8.609332 10.342375 9.833680 10.642317 43 H 2.912378 4.307193 4.245360 5.305698 5.284011 44 H 9.820981 8.469979 10.594103 9.350039 10.381510 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347462 3.321926 0.000000 34 H 9.890994 2.564457 1.773120 0.000000 35 H 8.154580 3.051489 4.236479 4.682867 0.000000 36 H 9.893351 2.504637 4.716480 4.516010 1.771004 37 H 8.972734 2.479603 4.892108 4.822745 1.768408 38 H 8.692951 4.021730 2.539356 3.480364 3.449258 39 H 10.407882 4.271546 4.487455 4.651990 3.446748 40 H 13.893083 4.515337 6.118426 4.701977 6.465965 41 H 12.875885 5.759319 6.552773 6.205846 5.491410 42 H 11.941696 4.685880 3.632957 2.541507 6.705529 43 H 6.617418 5.156685 4.593951 5.158956 5.900076 44 H 11.403808 6.843409 4.766234 5.174156 7.101236 45 H 4.570839 6.836195 5.865006 6.895683 6.652801 46 H 4.586158 5.541060 4.535042 5.966407 3.686353 47 H 2.666694 8.938643 7.669714 8.971532 8.119388 48 H 2.667235 8.011641 6.728029 8.300502 5.950333 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930616 4.789796 0.000000 39 H 3.049352 4.601053 2.388796 0.000000 40 H 4.991455 6.190286 5.969479 4.938538 0.000000 41 H 4.431852 6.197467 4.713954 2.494736 4.285381 42 H 6.209051 6.989448 4.556526 5.338182 4.226662 43 H 6.830717 5.667193 6.562999 8.233762 9.336175 44 H 7.100965 8.264488 3.740772 4.579034 6.583831 45 H 7.983047 6.760892 7.384974 9.195108 11.159204 46 H 5.409466 4.816051 4.413064 5.909750 9.447339 47 H 9.682701 8.515739 8.761874 10.623753 13.249886 48 H 7.714763 7.085852 6.473812 7.966060 11.864723 41 42 43 44 45 41 H 0.000000 42 H 6.128439 0.000000 43 H 10.391948 7.462607 0.000000 44 H 5.479773 4.155134 9.288922 0.000000 45 H 11.553197 9.164744 2.250779 10.217453 0.000000 46 H 8.368617 8.082493 4.773569 7.752394 4.281213 47 H 13.082170 11.134973 4.694800 11.497438 2.449592 48 H 10.391749 10.284679 6.323479 9.390906 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897533 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1206366133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0808140332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2388 896. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3104 2866. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000666 -0.000003347 -0.000002110 2 9 0.000000360 -0.000003599 -0.000000984 3 9 0.000000208 -0.000000248 -0.000000788 4 8 -0.000000212 0.000001446 0.000000619 5 7 -0.000000637 -0.000001886 0.000003025 6 7 0.000000371 0.000000221 -0.000001436 7 7 -0.000000992 -0.000000321 0.000004088 8 7 -0.000001121 -0.000002326 0.000005198 9 7 -0.000000362 0.000005355 0.000000717 10 6 0.000000013 -0.000000330 -0.000000020 11 6 0.000000477 -0.000000659 -0.000001974 12 6 -0.000000260 -0.000001872 0.000001370 13 6 0.000000044 -0.000000333 -0.000000238 14 6 0.000000742 0.000001012 -0.000003260 15 6 0.000000446 -0.000001108 -0.000001731 16 6 0.000000227 -0.000001956 -0.000000703 17 6 -0.000000035 0.000001334 0.000000050 18 6 0.000000317 -0.000000598 -0.000001242 19 6 0.000000352 -0.000001960 -0.000000870 20 6 -0.000000028 0.000001387 -0.000000168 21 6 -0.000000723 -0.000003167 0.000003639 22 6 0.000000512 -0.000002529 -0.000001635 23 6 0.000000138 -0.000000276 -0.000000616 24 6 0.000000193 0.000000654 -0.000000875 25 6 -0.000001311 -0.000000633 0.000005246 26 6 0.000000278 -0.000000021 -0.000000889 27 6 0.000000022 0.000002594 -0.000000492 28 6 0.000000081 0.000001191 -0.000000572 29 6 -0.000000079 0.000003788 0.000000040 30 6 -0.000000063 0.000003111 -0.000000070 31 6 -0.000000449 0.000004262 0.000000475 32 1 0.000000699 -0.000001938 -0.000002533 33 1 -0.000000346 -0.000001689 0.000001707 34 1 -0.000000039 -0.000003344 0.000000735 35 1 0.000000570 0.000002291 -0.000002708 36 1 0.000000773 0.000001335 -0.000003378 37 1 0.000001094 0.000000739 -0.000004624 38 1 -0.000000534 0.000001447 0.000001931 39 1 -0.000000193 0.000002619 0.000000365 40 1 0.000000433 -0.000003262 -0.000001253 41 1 -0.000000125 0.000002691 0.000000036 42 1 -0.000000568 -0.000004488 0.000003079 43 1 0.000000533 -0.000003443 -0.000001671 44 1 -0.000001562 0.000000369 0.000006350 45 1 0.000000363 -0.000001495 -0.000001258 46 1 -0.000000035 0.000003090 -0.000000405 47 1 0.000000077 0.000000637 -0.000000518 48 1 -0.000000313 0.000005256 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006350 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000028 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 Trust test= 0.00D+00 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.58262925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 -0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 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D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 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 0.000028 0.000004 NO Predicted change in Energy=-8.564773D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573175 2.602387 2 9 0 -3.555965 -0.942259 1.735045 3 9 0 -6.925345 -0.954851 -1.503797 4 8 0 -0.782274 0.312678 -1.216040 5 7 0 -2.180276 1.986192 0.808041 6 7 0 1.562384 -1.045278 0.237839 7 7 0 -1.971443 2.726864 -0.301237 8 7 0 -3.793165 3.458435 0.801940 9 7 0 8.655578 0.780420 -1.744290 10 6 0 -1.502348 -0.185904 -0.116572 11 6 0 -0.864622 -1.548212 0.272385 12 6 0 -1.373796 0.812789 1.053171 13 6 0 -2.968285 -0.396084 -0.486352 14 6 0 -0.773471 -2.475654 -0.936045 15 6 0 0.490710 -1.367170 0.889006 16 6 0 -3.929219 -0.766696 0.446882 17 6 0 -3.407852 -0.222480 -1.795840 18 6 0 2.654874 -0.936545 1.066529 19 6 0 -5.260995 -0.960855 0.140629 20 6 0 -4.735430 -0.407294 -2.156519 21 6 0 -3.275404 2.425744 1.441473 22 6 0 2.395059 -1.185983 2.386773 23 6 0 -5.638981 -0.773566 -1.176842 24 6 0 3.951077 -0.572954 0.484812 25 6 0 -2.963677 3.596882 -0.256572 26 6 0 5.120250 -0.544670 1.252214 27 6 0 4.025843 -0.245107 -0.872697 28 6 0 6.330426 -0.196252 0.684979 29 6 0 5.231511 0.104010 -1.451127 30 6 0 6.392599 0.130814 -0.673644 31 6 0 7.641067 0.489390 -1.264454 32 1 0 -1.520557 -1.988218 1.024415 33 1 0 -0.330047 1.111106 1.134369 34 1 0 -1.696948 0.379133 1.994459 35 1 0 -0.096416 -2.052509 -1.673598 36 1 0 -1.753603 -2.609442 -1.390742 37 1 0 -0.395706 -3.450309 -0.632518 38 1 0 -1.018355 1.250857 -1.305928 39 1 0 -2.679196 0.058497 -2.541334 40 1 0 -5.972367 -1.243640 0.900848 41 1 0 -5.069652 -0.271751 -3.174079 42 1 0 -3.644153 1.973910 2.347061 43 1 0 3.069482 -1.163978 3.225223 44 1 0 -3.084422 4.355387 -1.011571 45 1 0 5.089819 -0.802486 2.301322 46 1 0 3.122189 -0.267651 -1.463140 47 1 0 7.229044 -0.178170 1.284244 48 1 0 5.281154 0.356852 -2.500328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720032 4.673647 0.000000 4 O 4.523468 4.239945 6.279073 0.000000 5 N 4.942813 3.365662 6.042351 2.975224 0.000000 6 N 2.557727 5.333829 8.665045 3.074936 4.849994 7 N 5.855498 4.485490 6.288268 2.842407 1.350076 8 N 7.009349 4.504781 5.882522 4.799322 2.183792 9 N 9.330046 12.813867 15.679099 9.464189 11.197500 10 C 3.789012 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122479 6.343442 2.384346 3.809184 12 C 3.545647 2.882188 6.362573 2.397776 1.444774 13 C 4.969486 2.361838 4.123801 2.411107 2.823411 14 C 3.953877 4.150698 6.362447 2.802369 4.992895 15 C 1.743993 4.155949 7.803421 2.978858 4.287861 16 C 5.207839 1.352592 3.580129 3.719357 3.281406 17 C 6.196307 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246717 9.919047 4.310993 5.655783 19 C 6.517452 2.334446 2.339707 4.849885 4.315247 20 C 7.349436 4.101414 2.349807 4.126779 4.587614 21 C 5.786420 3.392396 5.781445 4.212258 1.339309 22 C 1.710950 5.991564 10.102469 5.032066 5.786949 23 C 7.459576 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619393 11.063316 5.107040 6.651856 25 C 6.974160 4.992109 6.161871 4.057721 2.083613 26 C 4.695259 8.698730 12.363664 6.455006 7.739523 27 C 4.961884 8.047990 10.992294 4.852525 6.805842 28 C 6.066074 9.969950 13.456659 7.379931 8.786937 29 C 6.276553 9.405642 12.202996 6.021995 7.973772 30 C 6.749781 10.292094 13.387884 7.197643 8.895617 31 C 8.172932 11.679903 14.639790 8.425333 10.148617 32 H 2.789928 2.396228 6.055694 3.295273 4.034598 33 H 3.242036 3.870874 7.397705 2.523175 2.072586 34 H 3.183080 2.295500 6.430664 3.338913 2.055196 35 H 4.383787 4.981966 6.918667 2.504770 5.178041 36 H 4.821770 3.974739 5.431147 3.084281 5.112391 37 H 3.909445 4.677917 7.044333 3.827533 5.900461 38 H 5.133293 4.527333 6.308473 0.971594 2.521833 39 H 6.389697 4.478577 4.486996 2.327945 3.896568 40 H 6.934934 2.574046 2.602669 5.817251 4.982006 41 H 8.297132 5.180765 2.588447 4.749430 5.413324 42 H 5.647101 2.981004 5.845766 4.862688 2.124069 43 H 2.443400 6.794582 11.059111 6.061465 6.582272 44 H 7.928044 5.985926 6.572184 4.656735 3.121146 45 H 4.425354 8.665436 12.604217 6.935193 7.928486 46 H 4.888333 7.435135 10.071089 3.955082 6.193077 47 H 6.764522 10.821436 14.447253 8.406757 9.666775 48 H 7.096623 9.885381 12.317153 6.198105 8.323040 6 7 8 9 10 6 N 0.000000 7 N 5.196882 0.000000 8 N 7.020224 2.251859 0.000000 9 N 7.587846 10.899753 12.985617 0.000000 10 C 3.202611 2.956073 4.401444 10.332798 0.000000 11 C 2.478809 4.453130 5.824371 10.006184 1.553662 12 C 3.569081 2.419770 3.593870 10.412261 1.543442 13 C 4.633883 3.283408 4.146979 11.750778 1.526396 14 C 2.979966 5.376272 6.881319 10.008109 2.538849 15 C 1.294650 4.923412 6.453342 8.843724 2.525640 16 C 5.502636 4.074006 4.242205 12.867475 2.558222 17 C 5.432871 3.604960 4.521732 12.105156 2.540123 18 C 1.375531 6.057570 7.807884 6.845226 4.386990 19 C 6.824594 4.961418 4.703401 14.151183 3.846314 20 C 6.767749 4.572159 4.958246 13.449895 3.829258 21 C 6.074614 2.197277 1.320427 12.458110 3.520218 22 C 2.308910 6.449969 7.897875 7.754129 4.738848 23 C 7.344031 5.144951 5.023191 14.389971 4.310597 24 C 2.447436 6.825167 8.736472 5.378926 5.500120 25 C 6.502256 1.320401 1.351911 12.047940 4.057654 26 C 3.733359 7.962929 9.781439 4.820108 6.772081 27 C 2.818190 6.717634 8.812349 4.821393 5.579975 28 C 4.863641 8.856537 10.763713 3.501652 7.873687 29 C 4.199519 7.751397 9.888036 3.502529 6.870950 30 C 5.054204 8.765578 10.816663 2.586377 7.920911 31 C 6.446897 9.916371 11.992784 1.159385 9.239897 32 H 3.318488 4.918602 5.905952 10.903431 2.133194 33 H 3.005837 2.714004 4.196861 9.441265 2.149738 34 H 3.967103 3.295058 3.911307 11.014266 2.193988 35 H 2.723916 5.314273 7.082707 9.199341 2.808058 36 H 4.011814 5.450746 6.766593 10.952955 2.749577 37 H 3.221151 6.383585 7.831420 10.052903 3.485284 38 H 3.783605 2.023950 4.125054 9.695280 1.926941 39 H 5.189713 3.555155 4.896732 11.385673 2.706321 40 H 7.566466 5.763446 5.183456 15.002345 4.704787 41 H 7.498228 5.181101 5.599324 13.839556 4.699082 42 H 6.377488 3.221550 2.147887 13.017179 3.914283 43 H 3.348119 7.279114 8.621770 7.725362 5.746813 44 H 7.233326 2.096517 2.143750 12.294098 4.891554 45 H 4.093862 8.312102 9.965490 5.620250 7.048620 46 H 2.435369 6.021812 8.175354 5.638784 4.817289 47 H 5.827339 9.777624 11.616652 3.482228 8.843051 48 H 4.826259 7.940599 10.142389 3.483926 7.210602 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056803 0.000000 15 C 1.499975 2.873248 3.846981 2.481472 0.000000 16 C 3.167486 3.064725 1.389845 3.846006 4.482389 17 C 3.535978 3.650483 1.392163 3.571555 4.870061 18 C 3.659461 4.392099 5.858622 4.258252 2.213720 19 C 4.437392 4.369080 2.443070 4.857130 5.814403 20 C 4.710034 4.805340 2.431540 4.633010 6.124469 21 C 4.792804 2.523592 3.431260 5.994662 5.373550 22 C 3.902226 4.469659 6.135491 4.769062 2.429543 23 C 5.049241 5.067670 2.784220 5.160258 6.495629 24 C 4.918050 5.531509 6.989422 5.287765 3.573275 25 C 5.581920 3.463282 3.999575 6.491100 6.155238 26 C 6.147020 6.637390 8.274605 6.576710 4.716043 27 C 5.189022 5.829598 7.006418 5.292709 4.106067 28 C 7.332582 7.778739 9.374326 7.634707 5.959443 29 C 6.546997 7.099575 8.271490 6.555897 5.487785 30 C 7.508753 7.985229 9.377572 7.629882 6.286344 31 C 8.880341 9.313632 10.674637 8.927698 7.694921 32 H 1.090598 2.804997 2.629301 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165103 2.622155 34 H 2.715320 1.085590 2.893386 4.194099 3.009559 35 H 2.152047 4.156550 3.521496 1.086941 2.716863 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217063 2.425612 2.680737 3.752821 3.734846 39 H 3.713651 3.897883 2.124422 3.553964 4.883448 40 H 5.155268 5.039738 3.415726 5.649828 6.464269 41 H 5.584778 5.718848 3.413953 5.321950 6.973251 42 H 4.943220 2.859523 3.755250 6.230427 5.512335 43 H 4.933971 5.326175 7.128821 5.814202 3.485580 44 H 6.436500 4.442905 4.781822 7.211749 7.010094 45 H 6.334671 6.778297 8.536353 6.903492 4.844100 46 H 4.532831 5.264319 6.169643 4.508800 3.696784 47 H 8.270932 8.662809 10.352199 8.616749 6.853837 48 H 7.006267 7.558016 8.525038 6.865025 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742380 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407104 4.184594 6.827428 4.135677 4.806592 22 C 6.628383 7.217781 1.368491 7.981918 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882768 7.712201 1.466539 9.226658 9.080720 25 C 4.524150 4.141759 7.339665 5.119415 4.773084 26 C 9.087944 9.062171 2.503222 10.448879 10.429417 27 C 8.080615 7.490829 2.473507 9.369338 8.856320 28 C 10.278249 10.049339 3.768726 11.629359 11.426803 29 C 9.395719 8.652399 3.749720 10.665848 10.004945 30 C 10.421181 9.870815 4.258879 11.732905 11.239284 31 C 11.763415 11.084572 5.685850 13.059123 12.440960 32 H 2.761758 3.825382 4.306044 3.978370 4.790936 33 H 4.117379 4.453926 3.620391 5.440109 5.704636 34 H 2.948042 4.201844 4.640088 4.234937 5.203985 35 H 4.565099 3.785440 4.040206 5.581757 4.945745 36 H 3.392031 2.932274 5.317089 4.167101 3.785123 37 H 4.566465 4.565657 4.302535 5.519618 5.515045 38 H 3.951707 2.849637 4.889365 4.998419 4.158079 39 H 3.342594 1.079652 6.516063 3.859752 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347068 4.695061 7.056080 4.011904 5.209919 43 H 7.540479 8.249446 2.209884 8.885541 9.510645 44 H 5.392263 4.655808 8.078525 5.858965 5.169126 45 H 9.207783 9.451643 2.733430 10.575114 10.796482 46 H 7.322539 6.538667 2.658011 8.563317 7.889389 47 H 11.205104 11.073953 4.641720 12.566684 12.451505 48 H 9.735470 8.736748 4.614400 10.947508 10.051571 21 22 23 24 25 21 C 0.000000 22 C 6.789133 0.000000 23 C 4.762106 8.798592 0.000000 24 C 7.882222 2.532677 9.735017 0.000000 25 C 2.086167 7.653700 5.206243 8.108700 0.000000 26 C 8.907648 3.020789 11.032395 1.398810 9.207539 27 C 8.111537 3.764152 9.684038 1.398536 7.999618 28 C 9.985947 4.400316 12.127092 2.417286 10.082398 29 C 9.280366 4.943583 10.909306 2.417778 8.988228 30 C 10.159268 5.203886 12.076010 2.792551 9.986365 31 C 11.412312 6.607490 13.340255 4.219541 11.096528 32 H 4.768280 4.222754 4.825175 5.677405 5.909050 33 H 3.240018 3.777742 6.089208 4.646075 3.879408 34 H 2.643092 4.398638 5.188977 5.923317 4.126215 35 H 6.313825 4.841996 5.709859 4.819753 6.491900 36 H 5.974146 5.788545 4.302598 6.341007 6.424101 37 H 6.864555 4.693790 5.912121 5.331240 7.509908 38 H 3.744709 5.587989 5.046299 5.588228 3.223238 39 H 4.671410 7.182133 3.363702 7.315519 4.221521 40 H 4.585877 8.498536 2.156133 9.954781 5.815711 41 H 5.639071 9.353117 2.136565 9.739187 5.283304 42 H 1.077135 6.816054 4.893450 8.224477 3.142609 43 H 7.505029 1.076257 9.765650 2.938771 8.437281 44 H 3.126887 8.501778 5.732298 8.719286 1.077002 45 H 9.007651 2.723252 11.278546 2.156183 9.526598 46 H 7.524650 4.024162 8.780434 2.138874 7.309459 47 H 10.823517 5.059512 13.114782 3.397059 10.978010 48 H 9.645351 5.881635 11.057975 3.397750 9.138352 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799709 6.115556 8.060043 7.489736 8.366107 33 H 5.697475 4.984115 6.802429 6.215301 7.030210 34 H 6.919431 6.431220 8.153805 7.742822 8.521808 35 H 6.168269 4.571779 7.093156 5.752119 6.919113 36 H 7.648421 6.265816 8.688132 7.493884 8.624607 37 H 6.513119 5.466361 7.587196 6.705884 7.675104 38 H 6.888430 5.279160 7.749995 6.355877 7.521737 39 H 8.694030 6.916218 9.573259 7.985606 9.262341 40 H 11.120169 10.203271 12.349184 11.527135 12.540357 41 H 11.113084 9.382169 12.035772 10.451016 11.738715 42 H 9.184590 8.609281 10.342357 9.833625 10.642277 43 H 2.912380 4.307191 4.245361 5.305696 5.284010 44 H 9.820993 8.469928 10.594105 9.349981 10.381480 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347427 3.321929 0.000000 34 H 9.890965 2.564459 1.773120 0.000000 35 H 8.154587 3.051489 4.236475 4.682865 0.000000 36 H 9.893358 2.504637 4.716478 4.516013 1.771004 37 H 8.972753 2.479602 4.892107 4.822745 1.768409 38 H 8.692936 4.021730 2.539359 3.480365 3.449258 39 H 10.407878 4.271539 4.487457 4.651992 3.446747 40 H 13.893074 4.515338 6.118426 4.701977 6.465976 41 H 12.875884 5.759312 6.552775 6.205849 5.491414 42 H 11.941651 4.685885 3.632954 2.541506 6.705535 43 H 6.617417 5.156685 4.593961 5.158956 5.900072 44 H 11.403771 6.843408 4.766235 5.174156 7.101238 45 H 4.570839 6.836192 5.865029 6.895693 6.652787 46 H 4.586158 5.541063 4.534970 5.966355 3.686384 47 H 2.666694 8.938641 7.669717 8.971528 8.119380 48 H 2.667234 8.011644 6.727964 8.300452 5.950358 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930610 4.789796 0.000000 39 H 3.049341 4.601046 2.388796 0.000000 40 H 4.991469 6.190295 5.969474 4.938538 0.000000 41 H 4.431847 6.197462 4.713951 2.494737 4.285381 42 H 6.209063 6.989454 4.556529 5.338198 4.226671 43 H 6.830714 5.667187 6.563016 8.233768 9.336172 44 H 7.100964 8.264488 3.740773 4.579044 6.583820 45 H 7.983035 6.760870 7.385002 9.195118 11.159207 46 H 5.409490 4.816102 4.413014 5.909733 9.447325 47 H 9.682695 8.515731 8.761889 10.623760 13.249886 48 H 7.714784 7.085897 6.473766 7.966045 11.864709 41 42 43 44 45 41 H 0.000000 42 H 6.128460 0.000000 43 H 10.391951 7.462601 0.000000 44 H 5.479779 4.155135 9.288937 0.000000 45 H 11.553205 9.164755 2.250784 10.217491 0.000000 46 H 8.368608 8.082426 4.773565 7.752316 4.281213 47 H 13.082176 11.134965 4.694803 11.497456 2.449592 48 H 10.391741 10.284608 6.323476 9.390822 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897527 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1210162021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0811936278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3316 2794. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1294 810. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000664 -0.000003405 -0.000002083 2 9 0.000000444 -0.000003628 -0.000000963 3 9 0.000000180 -0.000000258 -0.000000815 4 8 -0.000000185 0.000001375 0.000000584 5 7 -0.000000738 -0.000001833 0.000003064 6 7 0.000000360 0.000000159 -0.000001391 7 7 -0.000000880 -0.000000162 0.000004053 8 7 -0.000001266 -0.000002501 0.000005067 9 7 -0.000000387 0.000005308 0.000000722 10 6 0.000000016 -0.000000410 -0.000000030 11 6 0.000000501 -0.000000645 -0.000001990 12 6 -0.000000287 -0.000002015 0.000001281 13 6 0.000000095 -0.000000350 -0.000000204 14 6 0.000000757 0.000001083 -0.000003223 15 6 0.000000452 -0.000001048 -0.000001783 16 6 0.000000267 -0.000001928 -0.000000738 17 6 -0.000000050 0.000001345 0.000000018 18 6 0.000000411 -0.000000589 -0.000001298 19 6 0.000000227 -0.000001986 -0.000000958 20 6 -0.000000039 0.000001405 -0.000000167 21 6 -0.000000704 -0.000002985 0.000003664 22 6 0.000000449 -0.000002462 -0.000001675 23 6 0.000000210 -0.000000281 -0.000000519 24 6 0.000000110 0.000000646 -0.000000930 25 6 -0.000001247 -0.000000647 0.000005393 26 6 0.000000212 -0.000000005 -0.000000914 27 6 -0.000000016 0.000002547 -0.000000351 28 6 0.000000095 0.000001196 -0.000000543 29 6 -0.000000124 0.000003767 0.000000001 30 6 -0.000000115 0.000003057 -0.000000030 31 6 -0.000000244 0.000004385 0.000000392 32 1 0.000000684 -0.000001938 -0.000002523 33 1 -0.000000335 -0.000001707 0.000001665 34 1 -0.000000060 -0.000003320 0.000000815 35 1 0.000000556 0.000002284 -0.000002685 36 1 0.000000735 0.000001329 -0.000003400 37 1 0.000001098 0.000000733 -0.000004620 38 1 -0.000000503 0.000001508 0.000001928 39 1 -0.000000194 0.000002617 0.000000362 40 1 0.000000455 -0.000003266 -0.000001255 41 1 -0.000000116 0.000002694 0.000000061 42 1 -0.000000567 -0.000004469 0.000003114 43 1 0.000000528 -0.000003435 -0.000001641 44 1 -0.000001563 0.000000343 0.000006377 45 1 0.000000363 -0.000001476 -0.000001252 46 1 -0.000000044 0.000003072 -0.000000405 47 1 0.000000091 0.000000655 -0.000000523 48 1 -0.000000293 0.000005239 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006377 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000032 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 1.82D-11 DEPred=-8.56D-12 R=-2.12D+00 Trust test=-2.12D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.60844486D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 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0.00000 -0.00000 -0.00000 -3.13887 D102 0.00939 -0.00000 0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.645064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573150 2.602391 2 9 0 -3.555968 -0.942281 1.735038 3 9 0 -6.925337 -0.954861 -1.503815 4 8 0 -0.782272 0.312694 -1.216026 5 7 0 -2.180290 1.986192 0.808056 6 7 0 1.562388 -1.045275 0.237839 7 7 0 -1.971446 2.726876 -0.301213 8 7 0 -3.793192 3.458421 0.801943 9 7 0 8.655588 0.780381 -1.744306 10 6 0 -1.502350 -0.185897 -0.116564 11 6 0 -0.864620 -1.548204 0.272388 12 6 0 -1.373808 0.812791 1.053185 13 6 0 -2.968284 -0.396081 -0.486351 14 6 0 -0.773467 -2.475642 -0.936045 15 6 0 0.490713 -1.367159 0.889008 16 6 0 -3.929218 -0.766707 0.446875 17 6 0 -3.407848 -0.222466 -1.795839 18 6 0 2.654877 -0.936536 1.066528 19 6 0 -5.260993 -0.960871 0.140616 20 6 0 -4.735423 -0.407283 -2.156524 21 6 0 -3.275431 2.425731 1.441475 22 6 0 2.395061 -1.185960 2.386775 23 6 0 -5.638975 -0.773571 -1.176853 24 6 0 3.951082 -0.572953 0.484809 25 6 0 -2.963690 3.596885 -0.256555 26 6 0 5.120251 -0.544651 1.252213 27 6 0 4.025851 -0.245133 -0.872706 28 6 0 6.330429 -0.196243 0.684975 29 6 0 5.231521 0.103973 -1.451139 30 6 0 6.392607 0.130795 -0.673654 31 6 0 7.641076 0.489360 -1.264467 32 1 0 -1.520553 -1.988215 1.024416 33 1 0 -0.330060 1.111111 1.134389 34 1 0 -1.696963 0.379129 1.994468 35 1 0 -0.096414 -2.052491 -1.673598 36 1 0 -1.753599 -2.609432 -1.390741 37 1 0 -0.395697 -3.450296 -0.632522 38 1 0 -1.018351 1.250874 -1.305908 39 1 0 -2.679191 0.058522 -2.541328 40 1 0 -5.972365 -1.243668 0.900831 41 1 0 -5.069643 -0.271731 -3.174083 42 1 0 -3.644189 1.973887 2.347056 43 1 0 3.069484 -1.163950 3.225225 44 1 0 -3.084429 4.355395 -1.011550 45 1 0 5.089818 -0.802445 2.301327 46 1 0 3.122200 -0.267691 -1.463152 47 1 0 7.229045 -0.178147 1.284243 48 1 0 5.281167 0.356794 -2.500346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523457 4.239945 6.279073 0.000000 5 N 4.942801 3.365671 6.042352 2.975224 0.000000 6 N 2.557727 5.333833 8.665045 3.074936 4.850008 7 N 5.855482 4.485503 6.288280 2.842409 1.350076 8 N 7.009341 4.504788 5.882508 4.799316 2.183792 9 N 9.330047 12.813879 15.679098 9.464197 11.197535 10 C 3.789005 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122474 6.343441 2.384345 3.809185 12 C 3.545636 2.882190 6.362571 2.397776 1.444774 13 C 4.969484 2.361838 4.123801 2.411107 2.823412 14 C 3.953883 4.150686 6.362440 2.802371 4.992896 15 C 1.743993 4.155949 7.803422 2.978853 4.287864 16 C 5.207839 1.352592 3.580129 3.719357 3.281411 17 C 6.196305 3.606545 3.604776 2.741574 3.628407 18 C 2.534033 6.246722 9.919048 4.310989 5.655793 19 C 6.517454 2.334446 2.339707 4.849885 4.315251 20 C 7.349436 4.101414 2.349807 4.126780 4.587611 21 C 5.786414 3.392401 5.781431 4.212254 1.339309 22 C 1.710950 5.991568 10.102471 5.032056 5.786946 23 C 7.459577 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619401 11.063316 5.107039 6.651874 25 C 6.974146 4.992120 6.161874 4.057718 2.083613 26 C 4.695259 8.698736 12.363663 6.455001 7.739532 27 C 4.961884 8.048001 10.992294 4.852534 6.805877 28 C 6.066074 9.969957 13.456658 7.379929 8.786951 29 C 6.276553 9.405654 12.202995 6.022005 7.973811 30 C 6.749782 10.292105 13.387884 7.197648 8.895646 31 C 8.172932 11.679915 14.639790 8.425340 10.148649 32 H 2.789930 2.396221 6.055697 3.295273 4.034598 33 H 3.242018 3.870875 7.397705 2.523176 2.072585 34 H 3.183075 2.295502 6.430662 3.338914 2.055196 35 H 4.383792 4.981956 6.918657 2.504770 5.178041 36 H 4.821775 3.974723 5.431139 3.084286 5.112391 37 H 3.909455 4.677906 7.044328 3.827534 5.900462 38 H 5.133277 4.527337 6.308479 0.971594 2.521832 39 H 6.389695 4.478577 4.486996 2.327945 3.896561 40 H 6.934937 2.574046 2.602669 5.817252 4.982012 41 H 8.297132 5.180765 2.588447 4.749431 5.413319 42 H 5.647101 2.981003 5.845742 4.862683 2.124070 43 H 2.443399 6.794586 11.059113 6.061453 6.582266 44 H 7.928029 5.985938 6.572192 4.656734 3.121146 45 H 4.425354 8.665439 12.604217 6.935182 7.928481 46 H 4.888334 7.435147 10.071090 3.955100 6.193123 47 H 6.764522 10.821443 14.447252 8.406752 9.666784 48 H 7.096623 9.885394 12.317153 6.198122 8.323088 6 7 8 9 10 6 N 0.000000 7 N 5.196891 0.000000 8 N 7.020237 2.251859 0.000000 9 N 7.587846 10.899781 12.985662 0.000000 10 C 3.202616 2.956077 4.401439 10.332809 0.000000 11 C 2.478809 4.453133 5.824368 10.006184 1.553662 12 C 3.569096 2.419770 3.593870 10.412290 1.543442 13 C 4.633885 3.283416 4.146970 11.750784 1.526396 14 C 2.979961 5.376277 6.881311 10.008099 2.538849 15 C 1.294650 4.923411 6.453344 8.843725 2.525640 16 C 5.502639 4.074019 4.242203 12.867483 2.558221 17 C 5.432872 3.604965 4.521713 12.105158 2.540123 18 C 1.375531 6.057571 7.807897 6.845226 4.386992 19 C 6.824595 4.961432 4.703396 14.151188 3.846314 20 C 6.767749 4.572166 4.958225 13.449895 3.829258 21 C 6.074629 2.197278 1.320427 12.458154 3.520214 22 C 2.308910 6.449957 7.897876 7.754130 4.738844 23 C 7.344032 5.144963 5.023177 14.389973 4.310597 24 C 2.447436 6.825177 8.736494 5.378926 5.500125 25 C 6.502265 1.320401 1.351911 12.047976 4.057653 26 C 3.733360 7.962926 9.781452 4.820109 6.772083 27 C 2.818189 6.717665 8.812389 4.821393 5.579988 28 C 4.863642 8.856542 10.763734 3.501652 7.873690 29 C 4.199519 7.751431 9.888081 3.502529 6.870963 30 C 5.054204 8.765599 10.816699 2.586377 7.920920 31 C 6.446897 9.916396 11.992825 1.159385 9.239907 32 H 3.318488 4.918605 5.905948 10.903430 2.133194 33 H 3.005855 2.714000 4.196864 9.441300 2.149738 34 H 3.967120 3.295058 3.911308 11.014297 2.193989 35 H 2.723912 5.314276 7.082699 9.199332 2.808057 36 H 4.011810 5.450753 6.766583 10.952946 2.749577 37 H 3.221141 6.383589 7.831414 10.052883 3.485283 38 H 3.783606 2.023952 4.125050 9.695291 1.926942 39 H 5.189713 3.555155 4.896710 11.385673 2.706322 40 H 7.566467 5.763461 5.183456 15.002352 4.704786 41 H 7.498228 5.181106 5.599299 13.839552 4.699083 42 H 6.377505 3.221550 2.147886 13.017228 3.914277 43 H 3.348119 7.279098 8.621770 7.725363 5.746808 44 H 7.233334 2.096517 2.143750 12.294132 4.891554 45 H 4.093863 8.312085 9.965490 5.620250 7.048617 46 H 2.435369 6.021857 8.175403 5.638784 4.817307 47 H 5.827339 9.777621 11.616667 3.482228 8.843052 48 H 4.826258 7.940647 10.142445 3.483926 7.210619 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056799 0.000000 15 C 1.499975 2.873252 3.846982 2.481472 0.000000 16 C 3.167483 3.064726 1.389845 3.845997 4.482389 17 C 3.535980 3.650481 1.392163 3.571556 4.870062 18 C 3.659461 4.392110 5.858624 4.258250 2.213720 19 C 4.437389 4.369081 2.443070 4.857121 5.814403 20 C 4.710036 4.805338 2.431539 4.633009 6.124470 21 C 4.792801 2.523592 3.431250 5.994655 5.373554 22 C 3.902226 4.469658 6.135490 4.769065 2.429543 23 C 5.049240 5.067669 2.784220 5.160252 6.495630 24 C 4.918050 5.531527 6.989425 5.287760 3.573275 25 C 5.581919 3.463282 3.999576 6.491099 6.155238 26 C 6.147020 6.637399 8.274605 6.576710 4.716043 27 C 5.189021 5.829629 7.006425 5.292696 4.106067 28 C 7.332582 7.778753 9.374328 7.634704 5.959443 29 C 6.546997 7.099608 8.271498 6.555884 5.487785 30 C 7.508753 7.985254 9.377577 7.629873 6.286345 31 C 8.880340 9.313659 10.674643 8.927688 7.694921 32 H 1.090598 2.804995 2.629303 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165105 2.622157 34 H 2.715321 1.085590 2.893385 4.194100 3.009566 35 H 2.152047 4.156552 3.521490 1.086941 2.716864 36 H 2.163905 4.222395 2.681847 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727680 38 H 3.217063 2.425610 2.680741 3.752824 3.734840 39 H 3.713656 3.897880 2.124422 3.553970 4.883448 40 H 5.155264 5.039739 3.415726 5.649816 6.464269 41 H 5.584780 5.718845 3.413953 5.321952 6.973251 42 H 4.943215 2.859524 3.755235 6.230418 5.512341 43 H 4.933971 5.326172 7.128819 5.814205 3.485579 44 H 6.436500 4.442904 4.781825 7.211748 7.010092 45 H 6.334672 6.778296 8.536351 6.903497 4.844101 46 H 4.532829 5.264359 6.169653 4.508781 3.696784 47 H 8.270932 8.662819 10.352199 8.616749 6.853837 48 H 7.006266 7.558055 8.525048 6.865006 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742379 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407100 4.184577 6.827444 4.135670 4.806574 22 C 6.628385 7.217779 1.368491 7.981921 8.490684 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882773 7.712201 1.466539 9.226661 9.080719 25 C 4.524157 4.141752 7.339670 5.119423 4.773080 26 C 9.087947 9.062169 2.503222 10.448882 10.429415 27 C 8.080623 7.490832 2.473507 9.369343 8.856321 28 C 10.278253 10.049337 3.768726 11.629362 11.426800 29 C 9.395727 8.652403 3.749720 10.665853 10.004945 30 C 10.421188 9.870815 4.258879 11.732909 11.239283 31 C 11.763422 11.084573 5.685850 13.059128 12.440959 32 H 2.761757 3.825388 4.306044 3.978371 4.790942 33 H 4.117379 4.453924 3.620403 5.440110 5.704635 34 H 2.948042 4.201842 4.640103 4.234936 5.203982 35 H 4.565089 3.785437 4.040204 5.581746 4.945739 36 H 3.392018 2.932278 5.317087 4.167088 3.785123 37 H 4.566456 4.565660 4.302530 5.519610 5.515047 38 H 3.951712 2.849641 4.889359 4.998426 4.158083 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634298 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347056 4.695040 7.056100 4.011887 5.209894 43 H 7.540481 8.249443 2.209884 8.885544 9.510644 44 H 5.392273 4.655805 8.078526 5.858976 5.169125 45 H 9.207783 9.451638 2.733431 10.575115 10.796479 46 H 7.322549 6.538673 2.658011 8.563323 7.889391 47 H 11.205107 11.073950 4.641720 12.566686 12.451502 48 H 9.735480 8.736753 4.614400 10.947514 10.051573 21 22 23 24 25 21 C 0.000000 22 C 6.789138 0.000000 23 C 4.762092 8.798593 0.000000 24 C 7.882246 2.532677 9.735017 0.000000 25 C 2.086167 7.653693 5.206245 8.108713 0.000000 26 C 8.907664 3.020789 11.032394 1.398810 9.207541 27 C 8.111577 3.764153 9.684039 1.398536 7.999652 28 C 9.985970 4.400316 12.127092 2.417286 10.082408 29 C 9.280411 4.943583 10.909308 2.417778 8.988267 30 C 10.159304 5.203887 12.076011 2.792551 9.986392 31 C 11.412352 6.607491 13.340256 4.219542 11.096560 32 H 4.768276 4.222755 4.825179 5.677405 5.909050 33 H 3.240021 3.777737 6.089207 4.646096 3.879407 34 H 2.643093 4.398644 5.188975 5.923338 4.126216 35 H 6.313819 4.841998 5.709849 4.819748 6.491897 36 H 5.974135 5.788547 4.302590 6.341003 6.424100 37 H 6.864549 4.693794 5.912117 5.331230 7.509907 38 H 3.744705 5.587974 5.046305 5.588227 3.223236 39 H 4.671392 7.182128 3.363702 7.315516 4.221509 40 H 4.585874 8.498540 2.156133 9.954785 5.815722 41 H 5.639050 9.353115 2.136565 9.739184 5.283295 42 H 1.077135 6.816066 4.893427 8.224506 3.142609 43 H 7.505033 1.076257 9.765651 2.938771 8.437270 44 H 3.126886 8.501767 5.732305 8.719296 1.077002 45 H 9.007655 2.723251 11.278545 2.156183 9.526586 46 H 7.524697 4.024162 8.780437 2.138874 7.309506 47 H 10.823536 5.059512 13.114781 3.397059 10.978013 48 H 9.645405 5.881636 11.057977 3.397750 9.138405 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060044 7.489735 8.366106 33 H 5.697485 4.984155 6.802446 6.215342 7.030241 34 H 6.919445 6.431251 8.153824 7.742855 8.521835 35 H 6.168270 4.571765 7.093154 5.752105 6.919105 36 H 7.648421 6.265805 8.688129 7.493872 8.624600 37 H 6.513116 5.466337 7.587189 6.705859 7.675087 38 H 6.888421 5.279175 7.749990 6.355893 7.521743 39 H 8.694025 6.916220 9.573254 7.985608 9.262340 40 H 11.120173 10.203276 12.349188 11.527141 12.540362 41 H 11.113080 9.382168 12.035767 10.451013 11.738712 42 H 9.184614 8.609322 10.342388 9.833671 10.642318 43 H 2.912380 4.307192 4.245361 5.305697 5.284011 44 H 9.820991 8.469960 10.594110 9.350019 10.381504 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347461 3.321925 0.000000 34 H 9.890995 2.564457 1.773120 0.000000 35 H 8.154578 3.051489 4.236480 4.682867 0.000000 36 H 9.893350 2.504637 4.716480 4.516010 1.771004 37 H 8.972734 2.479603 4.892108 4.822745 1.768408 38 H 8.692946 4.021730 2.539356 3.480364 3.449259 39 H 10.407877 4.271546 4.487455 4.651990 3.446748 40 H 13.893081 4.515336 6.118426 4.701977 6.465964 41 H 12.875880 5.759319 6.552773 6.205846 5.491409 42 H 11.941697 4.685878 3.632959 2.541507 6.705526 43 H 6.617418 5.156686 4.593952 5.158960 5.900075 44 H 11.403800 6.843409 4.766233 5.174157 7.101236 45 H 4.570839 6.836194 5.865025 6.895699 6.652792 46 H 4.586158 5.541060 4.535021 5.966392 3.686363 47 H 2.666694 8.938642 7.669728 8.971544 8.119381 48 H 2.667234 8.011642 6.728014 8.300491 5.950340 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930617 4.789797 0.000000 39 H 3.049353 4.601054 2.388797 0.000000 40 H 4.991453 6.190284 5.969480 4.938538 0.000000 41 H 4.431851 6.197466 4.713955 2.494736 4.285381 42 H 6.209047 6.989446 4.556524 5.338177 4.226657 43 H 6.830717 5.667193 6.562998 8.233762 9.336177 44 H 7.100965 8.264488 3.740772 4.579034 6.583835 45 H 7.983040 6.760877 7.384984 9.195111 11.159210 46 H 5.409474 4.816069 4.413041 5.909739 9.447331 47 H 9.682695 8.515729 8.761880 10.623754 13.249890 48 H 7.714768 7.085865 6.473793 7.966050 11.864716 41 42 43 44 45 41 H 0.000000 42 H 6.128434 0.000000 43 H 10.391949 7.462614 0.000000 44 H 5.479774 4.155134 9.288922 0.000000 45 H 11.553200 9.164768 2.250783 10.217474 0.000000 46 H 8.368608 8.082473 4.773567 7.752362 4.281213 47 H 13.082170 11.134992 4.694802 11.497453 2.449592 48 H 10.391739 10.284662 6.323477 9.390875 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897531 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1207191640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0808965821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 807 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3296. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000591 -0.000003324 -0.000002105 2 9 0.000000352 -0.000003614 -0.000000912 3 9 0.000000228 -0.000000247 -0.000000773 4 8 -0.000000253 0.000001480 0.000000629 5 7 -0.000000490 -0.000001801 0.000002877 6 7 0.000000366 0.000000232 -0.000001349 7 7 -0.000001129 -0.000000241 0.000003939 8 7 -0.000001026 -0.000002216 0.000005205 9 7 -0.000000463 0.000005347 0.000000765 10 6 0.000000051 -0.000000338 -0.000000059 11 6 0.000000522 -0.000000663 -0.000001944 12 6 -0.000000191 -0.000001923 0.000001408 13 6 0.000000114 -0.000000276 -0.000000352 14 6 0.000000739 0.000001001 -0.000003264 15 6 0.000000503 -0.000001118 -0.000001768 16 6 0.000000268 -0.000001952 -0.000000610 17 6 -0.000000116 0.000001329 -0.000000020 18 6 0.000000325 -0.000000549 -0.000001317 19 6 0.000000238 -0.000001972 -0.000000888 20 6 0.000000017 0.000001377 -0.000000106 21 6 -0.000000959 -0.000003216 0.000003758 22 6 0.000000561 -0.000002567 -0.000001687 23 6 0.000000162 -0.000000240 -0.000000755 24 6 0.000000219 0.000000646 -0.000000824 25 6 -0.000001189 -0.000000805 0.000005268 26 6 0.000000164 -0.000000033 -0.000000952 27 6 -0.000000028 0.000002565 -0.000000401 28 6 -0.000000004 0.000001120 -0.000000333 29 6 -0.000000274 0.000003780 -0.000000061 30 6 -0.000000185 0.000003086 -0.000000011 31 6 -0.000000002 0.000004364 0.000000261 32 1 0.000000685 -0.000001946 -0.000002520 33 1 -0.000000338 -0.000001680 0.000001708 34 1 -0.000000061 -0.000003376 0.000000772 35 1 0.000000568 0.000002299 -0.000002708 36 1 0.000000769 0.000001336 -0.000003379 37 1 0.000001093 0.000000746 -0.000004626 38 1 -0.000000538 0.000001437 0.000001946 39 1 -0.000000200 0.000002607 0.000000399 40 1 0.000000423 -0.000003266 -0.000001223 41 1 -0.000000118 0.000002684 0.000000076 42 1 -0.000000592 -0.000004514 0.000003126 43 1 0.000000544 -0.000003448 -0.000001654 44 1 -0.000001565 0.000000361 0.000006366 45 1 0.000000377 -0.000001491 -0.000001281 46 1 -0.000000013 0.000003097 -0.000000408 47 1 0.000000140 0.000000646 -0.000000517 48 1 -0.000000281 0.000005277 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006366 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000047 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -1.14D-11 DEPred=-5.65D-12 R= 2.01D+00 Trust test= 2.01D+00 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-4.25106444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53145 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49525 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 -0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 -0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92432 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 -0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 -0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A79 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A80 2.09160 -0.00000 0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 -0.00000 0.00000 -0.00000 -0.00000 0.00555 D2 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13680 0.00000 0.00000 -0.00000 -0.00000 3.13680 D5 -2.88293 -0.00000 0.00000 -0.00001 -0.00001 -2.88294 D6 -0.80604 0.00000 0.00000 -0.00001 -0.00001 -0.80605 D7 1.31714 -0.00000 0.00000 -0.00001 -0.00001 1.31713 D8 3.02620 0.00000 0.00000 0.00001 0.00001 3.02621 D9 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D10 -1.01322 0.00000 0.00000 0.00001 0.00001 -1.01321 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0.00000 0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.010737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573193 2.602386 2 9 0 -3.555963 -0.942241 1.735051 3 9 0 -6.925349 -0.954845 -1.503784 4 8 0 -0.782274 0.312663 -1.216050 5 7 0 -2.180263 1.986192 0.808027 6 7 0 1.562381 -1.045281 0.237841 7 7 0 -1.971435 2.726855 -0.301259 8 7 0 -3.793143 3.458445 0.801929 9 7 0 8.655566 0.780456 -1.744280 10 6 0 -1.502346 -0.185911 -0.116576 11 6 0 -0.864625 -1.548219 0.272386 12 6 0 -1.373787 0.812788 1.053161 13 6 0 -2.968286 -0.396087 -0.486351 14 6 0 -0.773476 -2.475667 -0.936040 15 6 0 0.490708 -1.367178 0.889008 16 6 0 -3.929218 -0.766687 0.446887 17 6 0 -3.407854 -0.222493 -1.795840 18 6 0 2.654871 -0.936553 1.066531 19 6 0 -5.260997 -0.960842 0.140639 20 6 0 -4.735433 -0.407304 -2.156515 21 6 0 -3.275384 2.425756 1.441464 22 6 0 2.395058 -1.186000 2.386774 23 6 0 -5.638984 -0.773563 -1.176833 24 6 0 3.951073 -0.572954 0.484816 25 6 0 -2.963664 3.596880 -0.256591 26 6 0 5.120250 -0.544700 1.252210 27 6 0 4.025831 -0.245070 -0.872684 28 6 0 6.330425 -0.196273 0.684977 29 6 0 5.231497 0.104056 -1.451113 30 6 0 6.392591 0.130832 -0.673637 31 6 0 7.641057 0.489417 -1.264445 32 1 0 -1.520562 -1.988220 1.024417 33 1 0 -0.330037 1.111101 1.134353 34 1 0 -1.696937 0.379138 1.994451 35 1 0 -0.096418 -2.052527 -1.673594 36 1 0 -1.753608 -2.609452 -1.390737 37 1 0 -0.395715 -3.450322 -0.632508 38 1 0 -1.018354 1.250842 -1.305943 39 1 0 -2.679198 0.058474 -2.541338 40 1 0 -5.972369 -1.243617 0.900862 41 1 0 -5.069657 -0.271769 -3.174075 42 1 0 -3.644128 1.973931 2.347059 43 1 0 3.069482 -1.163998 3.225224 44 1 0 -3.084410 4.355380 -1.011595 45 1 0 5.089825 -0.802547 2.301311 46 1 0 3.122173 -0.267592 -1.463121 47 1 0 7.229047 -0.178214 1.284236 48 1 0 5.281135 0.356928 -2.500307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720030 4.673647 0.000000 4 O 4.523477 4.239945 6.279072 0.000000 5 N 4.942824 3.365657 6.042352 2.975224 0.000000 6 N 2.557727 5.333826 8.665044 3.074933 4.849982 7 N 5.855512 4.485482 6.288263 2.842405 1.350076 8 N 7.009359 4.504777 5.882531 4.799324 2.183792 9 N 9.330046 12.813855 15.679095 9.464179 11.197467 10 C 3.789018 2.866688 5.650183 1.405675 2.456113 11 C 2.830615 3.122482 6.343442 2.384346 3.809183 12 C 3.545657 2.882186 6.362573 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411106 2.823411 14 C 3.953872 4.150705 6.362450 2.802368 4.992895 15 C 1.743993 4.155948 7.803420 2.978861 4.287859 16 C 5.207840 1.352592 3.580129 3.719357 3.281403 17 C 6.196309 3.606545 3.604776 2.741573 3.628415 18 C 2.534032 6.246712 9.919046 4.310995 5.655775 19 C 6.517451 2.334446 2.339707 4.849884 4.315245 20 C 7.349436 4.101414 2.349807 4.126778 4.587617 21 C 5.786427 3.392392 5.781454 4.212261 1.339309 22 C 1.710950 5.991562 10.102468 5.032073 5.786952 23 C 7.459575 3.584201 1.339588 4.976852 4.849605 24 C 3.972343 7.619386 11.063314 5.107037 6.651840 25 C 6.974172 4.992102 6.161870 4.057721 2.083613 26 C 4.695259 8.698727 12.363664 6.455011 7.739523 27 C 4.961883 8.047977 10.992289 4.852508 6.805801 28 C 6.066074 9.969944 13.456659 7.379932 8.786928 29 C 6.276552 9.405628 12.202990 6.021977 7.973728 30 C 6.749781 10.292084 13.387881 7.197635 8.895590 31 C 8.172932 11.679892 14.639787 8.425324 10.148586 32 H 2.789927 2.396232 6.055691 3.295273 4.034598 33 H 3.242052 3.870873 7.397706 2.523175 2.072586 34 H 3.183087 2.295498 6.430666 3.338914 2.055196 35 H 4.383783 4.981972 6.918674 2.504769 5.178041 36 H 4.821766 3.974749 5.431152 3.084277 5.112391 37 H 3.909436 4.677924 7.044335 3.827533 5.900461 38 H 5.133306 4.527330 6.308470 0.971594 2.521833 39 H 6.389700 4.478577 4.486996 2.327944 3.896573 40 H 6.934932 2.574046 2.602669 5.817251 4.982003 41 H 8.297132 5.180765 2.588447 4.749429 5.413328 42 H 5.647106 2.981004 5.845780 4.862691 2.124070 43 H 2.443400 6.794579 11.059110 6.061473 6.582276 44 H 7.928057 5.985918 6.572180 4.656736 3.121146 45 H 4.425355 8.665438 12.604220 6.935205 7.928502 46 H 4.888332 7.435117 10.071081 3.955053 6.193019 47 H 6.764523 10.821433 14.447254 8.406763 9.666776 48 H 7.096622 9.885363 12.317145 6.198080 8.322982 6 7 8 9 10 6 N 0.000000 7 N 5.196873 0.000000 8 N 7.020212 2.251859 0.000000 9 N 7.587846 10.899721 12.985575 0.000000 10 C 3.202606 2.956070 4.401446 10.332786 0.000000 11 C 2.478809 4.453128 5.824373 10.006184 1.553662 12 C 3.569068 2.419770 3.593870 10.412235 1.543442 13 C 4.633880 3.283403 4.146984 11.750769 1.526396 14 C 2.979970 5.376270 6.881323 10.008118 2.538849 15 C 1.294650 4.923412 6.453340 8.843724 2.525640 16 C 5.502633 4.073999 4.242206 12.867465 2.558222 17 C 5.432870 3.604958 4.521743 12.105150 2.540123 18 C 1.375530 6.057567 7.807875 6.845226 4.386988 19 C 6.824592 4.961411 4.703403 14.151175 3.846314 20 C 6.767748 4.572157 4.958258 13.449891 3.829258 21 C 6.074601 2.197277 1.320427 12.458071 3.520221 22 C 2.308910 6.449977 7.897875 7.754129 4.738850 23 C 7.344030 5.144946 5.023199 14.389966 4.310597 24 C 2.447435 6.825156 8.736453 5.378926 5.500114 25 C 6.502246 1.320401 1.351911 12.047903 4.057654 26 C 3.733358 7.962935 9.781436 4.820109 6.772082 27 C 2.818190 6.717593 8.812304 4.821393 5.579959 28 C 4.863640 8.856535 10.763701 3.501653 7.873684 29 C 4.199519 7.751352 9.887985 3.502529 6.870933 30 C 5.054203 8.765553 10.816629 2.586377 7.920901 31 C 6.446896 9.916343 11.992746 1.159385 9.239886 32 H 3.318489 4.918600 5.905953 10.903432 2.133194 33 H 3.005821 2.714006 4.196860 9.441234 2.149738 34 H 3.967090 3.295058 3.911307 11.014240 2.193988 35 H 2.723920 5.314271 7.082711 9.199348 2.808059 36 H 4.011817 5.450741 6.766599 10.952962 2.749577 37 H 3.221159 6.383583 7.831423 10.052920 3.485284 38 H 3.783602 2.023948 4.125056 9.695263 1.926941 39 H 5.189711 3.555157 4.896745 11.385668 2.706321 40 H 7.566464 5.763437 5.183455 15.002337 4.704787 41 H 7.498228 5.181100 5.599339 13.839553 4.699082 42 H 6.377474 3.221550 2.147887 13.017139 3.914287 43 H 3.348119 7.279125 8.621772 7.725362 5.746816 44 H 7.233318 2.096517 2.143750 12.294061 4.891554 45 H 4.093860 8.312126 9.965506 5.620250 7.048627 46 H 2.435370 6.021750 8.175292 5.638785 4.817264 47 H 5.827338 9.777632 11.616651 3.482228 8.843052 48 H 4.826259 7.940537 10.142321 3.483926 7.210580 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056805 0.000000 15 C 1.499975 2.873246 3.846981 2.481472 0.000000 16 C 3.167487 3.064725 1.389845 3.846012 4.482388 17 C 3.535976 3.650485 1.392163 3.571554 4.870061 18 C 3.659461 4.392091 5.858621 4.258253 2.213720 19 C 4.437393 4.369080 2.443070 4.857136 5.814402 20 C 4.710032 4.805342 2.431540 4.633011 6.124469 21 C 4.792805 2.523592 3.431266 5.994665 5.373547 22 C 3.902226 4.469661 6.135492 4.769060 2.429543 23 C 5.049240 5.067671 2.784220 5.160262 6.495629 24 C 4.918050 5.531494 6.989418 5.287769 3.573274 25 C 5.581919 3.463283 3.999575 6.491101 6.155238 26 C 6.147019 6.637388 8.274605 6.576707 4.716042 27 C 5.189021 5.829564 7.006406 5.292723 4.106066 28 C 7.332581 7.778730 9.374324 7.634706 5.959442 29 C 6.546997 7.099540 8.271478 6.555911 5.487784 30 C 7.508752 7.985206 9.377565 7.629889 6.286344 31 C 8.880340 9.313607 10.674629 8.927706 7.694920 32 H 1.090598 2.804998 2.629299 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165101 2.622152 34 H 2.715319 1.085590 2.893386 4.194099 3.009554 35 H 2.152047 4.156548 3.521500 1.086941 2.716863 36 H 2.163905 4.222396 2.681854 1.088718 3.431826 37 H 2.157940 4.687453 3.995977 1.088480 2.727681 38 H 3.217064 2.425612 2.680735 3.752820 3.734850 39 H 3.713648 3.897885 2.124422 3.553959 4.883447 40 H 5.155270 5.039737 3.415726 5.649835 6.464268 41 H 5.584775 5.718850 3.413953 5.321949 6.973250 42 H 4.943222 2.859523 3.755258 6.230433 5.512331 43 H 4.933971 5.326179 7.128822 5.814199 3.485580 44 H 6.436500 4.442905 4.781820 7.211748 7.010094 45 H 6.334670 6.778309 8.536359 6.903482 4.844099 46 H 4.532830 5.264271 6.169625 4.508823 3.696784 47 H 8.270930 8.662808 10.352200 8.616745 6.853836 48 H 7.006267 7.557971 8.525021 6.865044 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615364 6.742380 0.000000 19 C 1.380260 2.780153 7.969870 0.000000 20 C 2.748972 1.388059 8.079897 2.420648 0.000000 21 C 3.407106 4.184604 6.827417 4.135681 4.806603 22 C 6.628382 7.217783 1.368491 7.981917 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882763 7.712199 1.466539 9.226654 9.080719 25 C 4.524145 4.141763 7.339660 5.119410 4.773088 26 C 9.087943 9.062174 2.503222 10.448878 10.429419 27 C 8.080604 7.490821 2.473507 9.369329 8.856313 28 C 10.278246 10.049339 3.768726 11.629357 11.426803 29 C 9.395707 8.652390 3.749720 10.665838 10.004938 30 C 10.421174 9.870810 4.258878 11.732898 11.239281 31 C 11.763406 11.084567 5.685850 13.059116 12.440957 32 H 2.761758 3.825378 4.306044 3.978369 4.790931 33 H 4.117378 4.453927 3.620381 5.440109 5.704637 34 H 2.948042 4.201846 4.640077 4.234937 5.203987 35 H 4.565105 3.785443 4.040207 5.581764 4.945749 36 H 3.392039 2.932271 5.317090 4.167110 3.785123 37 H 4.566469 4.565655 4.302539 5.519623 5.515044 38 H 3.951704 2.849636 4.889367 4.998416 4.158076 39 H 3.342594 1.079652 6.516064 3.859752 2.143161 40 H 2.146629 3.858968 8.634292 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347075 4.695074 7.056065 4.011913 5.209934 43 H 7.540478 8.249448 2.209884 8.885540 9.510647 44 H 5.392257 4.655811 8.078521 5.858958 5.169128 45 H 9.207786 9.451648 2.733430 10.575116 10.796487 46 H 7.322523 6.538653 2.658011 8.563304 7.889378 47 H 11.205104 11.073956 4.641720 12.566683 12.451508 48 H 9.735454 8.736734 4.614400 10.947495 10.051561 21 22 23 24 25 21 C 0.000000 22 C 6.789131 0.000000 23 C 4.762114 8.798592 0.000000 24 C 7.882203 2.532677 9.735014 0.000000 25 C 2.086167 7.653706 5.206242 8.108686 0.000000 26 C 8.907643 3.020790 11.032395 1.398810 9.207542 27 C 8.111494 3.764151 9.684031 1.398536 7.999574 28 C 9.985934 4.400317 12.127091 2.417286 10.082393 29 C 9.280319 4.943582 10.909299 2.417778 8.988179 30 C 10.159235 5.203886 12.076006 2.792551 9.986337 31 C 11.412275 6.607490 13.340250 4.219541 11.096495 32 H 4.768282 4.222754 4.825172 5.677405 5.909049 33 H 3.240016 3.777747 6.089208 4.646056 3.879409 34 H 2.643092 4.398636 5.188978 5.923301 4.126215 35 H 6.313829 4.841994 5.709865 4.819756 6.491902 36 H 5.974152 5.788543 4.302603 6.341010 6.424102 37 H 6.864558 4.693786 5.912123 5.331249 7.509909 38 H 3.744711 5.587999 5.046296 5.588225 3.223238 39 H 4.671421 7.182136 3.363702 7.315518 4.221529 40 H 4.585878 8.498534 2.156133 9.954776 5.815704 41 H 5.639084 9.353119 2.136565 9.739187 5.283310 42 H 1.077135 6.816048 4.893464 8.224454 3.142609 43 H 7.505028 1.076257 9.765650 2.938770 8.437289 44 H 3.126887 8.501786 5.732295 8.719274 1.077002 45 H 9.007663 2.723254 11.278549 2.156183 9.526621 46 H 7.524591 4.024160 8.780423 2.138874 7.309396 47 H 10.823514 5.059514 13.114783 3.397059 10.978017 48 H 9.645290 5.881634 11.057965 3.397750 9.138285 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115557 8.060043 7.489737 8.366107 33 H 5.697473 4.984072 6.802420 6.215258 7.030183 34 H 6.919425 6.431187 8.153794 7.742789 8.521784 35 H 6.168265 4.571792 7.093154 5.752132 6.919118 36 H 7.648418 6.265827 8.688131 7.493895 8.624613 37 H 6.513116 5.466387 7.587197 6.705910 7.675119 38 H 6.888438 5.279135 7.749997 6.355850 7.521724 39 H 8.694034 6.916210 9.573260 7.985597 9.262337 40 H 11.120167 10.203262 12.349181 11.527125 12.540350 41 H 11.113087 9.382164 12.035774 10.451010 11.738714 42 H 9.184581 8.609238 10.342341 9.833578 10.642243 43 H 2.912382 4.307190 4.245362 5.305695 5.284010 44 H 9.821000 8.469885 10.594103 9.349932 10.381453 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862302 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347398 3.321931 0.000000 34 H 9.890940 2.564461 1.773120 0.000000 35 H 8.154593 3.051489 4.236470 4.682864 0.000000 36 H 9.893365 2.504638 4.716477 4.516014 1.771004 37 H 8.972769 2.479602 4.892105 4.822744 1.768409 38 H 8.692922 4.021730 2.539361 3.480366 3.449258 39 H 10.407873 4.271534 4.487459 4.651994 3.446746 40 H 13.893067 4.515338 6.118425 4.701977 6.465985 41 H 12.875882 5.759307 6.552777 6.205851 5.491416 42 H 11.941614 4.685888 3.632951 2.541505 6.705539 43 H 6.617417 5.156684 4.593968 5.158955 5.900069 44 H 11.403738 6.843407 4.766236 5.174156 7.101240 45 H 4.570839 6.836190 5.865044 6.895700 6.652776 46 H 4.586158 5.541065 4.534911 5.966313 3.686409 47 H 2.666694 8.938640 7.669716 8.971524 8.119375 48 H 2.667235 8.011646 6.727910 8.300411 5.950378 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930605 4.789795 0.000000 39 H 3.049333 4.601041 2.388795 0.000000 40 H 4.991480 6.190302 5.969470 4.938538 0.000000 41 H 4.431844 6.197459 4.713949 2.494737 4.285381 42 H 6.209073 6.989458 4.556531 5.338211 4.226678 43 H 6.830712 5.667183 6.563027 8.233771 9.336169 44 H 7.100962 8.264488 3.740773 4.579051 6.583811 45 H 7.983026 6.760855 7.385021 9.195125 11.159208 46 H 5.409509 4.816142 4.412971 5.909719 9.447313 47 H 9.682691 8.515727 8.761898 10.623764 13.249885 48 H 7.714801 7.085933 6.473727 7.966031 11.864697 41 42 43 44 45 41 H 0.000000 42 H 6.128477 0.000000 43 H 10.391953 7.462595 0.000000 44 H 5.479784 4.155135 9.288948 0.000000 45 H 11.553210 9.164762 2.250789 10.217518 0.000000 46 H 8.368599 8.082372 4.773563 7.752252 4.281213 47 H 13.082180 11.134957 4.694805 11.497465 2.449593 48 H 10.391733 10.284550 6.323474 9.390751 4.943330 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897522 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1214203636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0815977918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 24. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2430 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 24. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3326 2924. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000720 -0.000003436 -0.000002046 2 9 0.000000463 -0.000003617 -0.000001037 3 9 0.000000134 -0.000000260 -0.000000842 4 8 -0.000000148 0.000001312 0.000000590 5 7 -0.000000954 -0.000001909 0.000003313 6 7 0.000000262 0.000000124 -0.000001424 7 7 -0.000000730 -0.000000193 0.000004157 8 7 -0.000001347 -0.000002699 0.000005097 9 7 -0.000000388 0.000005287 0.000000724 10 6 -0.000000051 -0.000000425 0.000000015 11 6 0.000000483 -0.000000663 -0.000002008 12 6 -0.000000321 -0.000002039 0.000001216 13 6 0.000000037 -0.000000412 -0.000000079 14 6 0.000000757 0.000001119 -0.000003210 15 6 0.000000461 -0.000000995 -0.000001847 16 6 0.000000273 -0.000001916 -0.000000873 17 6 0.000000020 0.000001353 0.000000089 18 6 0.000000422 -0.000000622 -0.000001321 19 6 0.000000288 -0.000001981 -0.000000968 20 6 -0.000000071 0.000001420 -0.000000221 21 6 -0.000000510 -0.000002907 0.000003551 22 6 0.000000397 -0.000002423 -0.000001587 23 6 0.000000222 -0.000000319 -0.000000338 24 6 0.000000118 0.000000659 -0.000000987 25 6 -0.000001350 -0.000000449 0.000005354 26 6 0.000000236 0.000000007 -0.000000892 27 6 0.000000008 0.000002543 -0.000000344 28 6 0.000000164 0.000001242 -0.000000653 29 6 -0.000000036 0.000003770 0.000000027 30 6 -0.000000133 0.000003041 -0.000000026 31 6 -0.000000341 0.000004384 0.000000437 32 1 0.000000700 -0.000001923 -0.000002544 33 1 -0.000000334 -0.000001710 0.000001662 34 1 -0.000000043 -0.000003269 0.000000778 35 1 0.000000548 0.000002269 -0.000002679 36 1 0.000000741 0.000001327 -0.000003402 37 1 0.000001101 0.000000727 -0.000004624 38 1 -0.000000491 0.000001540 0.000001916 39 1 -0.000000187 0.000002629 0.000000334 40 1 0.000000475 -0.000003262 -0.000001283 41 1 -0.000000129 0.000002703 0.000000020 42 1 -0.000000514 -0.000004422 0.000003026 43 1 0.000000527 -0.000003436 -0.000001631 44 1 -0.000001564 0.000000363 0.000006354 45 1 0.000000362 -0.000001473 -0.000001231 46 1 -0.000000054 0.000003062 -0.000000411 47 1 0.000000072 0.000000659 -0.000000527 48 1 -0.000000293 0.000005220 0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006354 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000067 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 1.82D-11 DEPred=-2.01D-11 R=-9.05D-01 Trust test=-9.05D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-7.11043789D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53145 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49525 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 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 0.000277 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.897815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573139 2.602394 2 9 0 -3.555968 -0.942289 1.735036 3 9 0 -6.925333 -0.954865 -1.503823 4 8 0 -0.782271 0.312700 -1.216020 5 7 0 -2.180295 1.986194 0.808061 6 7 0 1.562389 -1.045274 0.237839 7 7 0 -1.971446 2.726882 -0.301203 8 7 0 -3.793204 3.458414 0.801940 9 7 0 8.655592 0.780365 -1.744314 10 6 0 -1.502350 -0.185894 -0.116561 11 6 0 -0.864618 -1.548201 0.272390 12 6 0 -1.373812 0.812792 1.053190 13 6 0 -2.968284 -0.396080 -0.486351 14 6 0 -0.773465 -2.475637 -0.936044 15 6 0 0.490714 -1.367155 0.889010 16 6 0 -3.929218 -0.766712 0.446873 17 6 0 -3.407846 -0.222460 -1.795839 18 6 0 2.654879 -0.936532 1.066529 19 6 0 -5.260992 -0.960878 0.140611 20 6 0 -4.735420 -0.407280 -2.156526 21 6 0 -3.275444 2.425725 1.441473 22 6 0 2.395062 -1.185950 2.386776 23 6 0 -5.638972 -0.773574 -1.176858 24 6 0 3.951083 -0.572953 0.484808 25 6 0 -2.963694 3.596886 -0.256551 26 6 0 5.120254 -0.544650 1.252212 27 6 0 4.025853 -0.245138 -0.872708 28 6 0 6.330432 -0.196246 0.684972 29 6 0 5.231523 0.103965 -1.451143 30 6 0 6.392609 0.130787 -0.673659 31 6 0 7.641079 0.489348 -1.264473 32 1 0 -1.520551 -1.988213 1.024419 33 1 0 -0.330066 1.111114 1.134397 34 1 0 -1.696969 0.379129 1.994472 35 1 0 -0.096413 -2.052485 -1.673597 36 1 0 -1.753597 -2.609429 -1.390738 37 1 0 -0.395693 -3.450292 -0.632521 38 1 0 -1.018349 1.250880 -1.305900 39 1 0 -2.679189 0.058532 -2.541326 40 1 0 -5.972364 -1.243680 0.900824 41 1 0 -5.069640 -0.271724 -3.174085 42 1 0 -3.644206 1.973877 2.347049 43 1 0 3.069484 -1.163937 3.225227 44 1 0 -3.084431 4.355398 -1.011544 45 1 0 5.089820 -0.802440 2.301327 46 1 0 3.122201 -0.267696 -1.463153 47 1 0 7.229048 -0.178149 1.284240 48 1 0 5.281169 0.356782 -2.500350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720036 4.673647 0.000000 4 O 4.523452 4.239944 6.279074 0.000000 5 N 4.942797 3.365675 6.042352 2.975224 0.000000 6 N 2.557727 5.333834 8.665044 3.074936 4.850014 7 N 5.855475 4.485510 6.288287 2.842411 1.350076 8 N 7.009339 4.504791 5.882500 4.799313 2.183792 9 N 9.330047 12.813884 15.679097 9.464199 11.197548 10 C 3.789002 2.866686 5.650182 1.405675 2.456115 11 C 2.830616 3.122471 6.343441 2.384345 3.809185 12 C 3.545632 2.882192 6.362571 2.397776 1.444774 13 C 4.969484 2.361837 4.123801 2.411107 2.823412 14 C 3.953885 4.150680 6.362437 2.802372 4.992896 15 C 1.743993 4.155949 7.803422 2.978851 4.287865 16 C 5.207840 1.352592 3.580129 3.719357 3.281414 17 C 6.196305 3.606545 3.604776 2.741574 3.628406 18 C 2.534033 6.246724 9.919048 4.310987 5.655797 19 C 6.517455 2.334446 2.339708 4.849886 4.315254 20 C 7.349437 4.101414 2.349807 4.126780 4.587609 21 C 5.786413 3.392402 5.781423 4.212251 1.339309 22 C 1.710950 5.991569 10.102472 5.032051 5.786945 23 C 7.459578 3.584201 1.339588 4.976854 4.849605 24 C 3.972344 7.619403 11.063316 5.107038 6.651881 25 C 6.974141 4.992126 6.161876 4.057717 2.083613 26 C 4.695259 8.698739 12.363663 6.454999 7.739538 27 C 4.961884 8.048004 10.992293 4.852536 6.805887 28 C 6.066075 9.969961 13.456658 7.379928 8.786960 29 C 6.276553 9.405657 12.202994 6.022007 7.973822 30 C 6.749782 10.292108 13.387883 7.197649 8.895657 31 C 8.172933 11.679919 14.639789 8.425341 10.148662 32 H 2.789931 2.396217 6.055699 3.295273 4.034598 33 H 3.242011 3.870876 7.397704 2.523176 2.072585 34 H 3.183073 2.295503 6.430661 3.338914 2.055196 35 H 4.383794 4.981951 6.918652 2.504771 5.178042 36 H 4.821777 3.974715 5.431135 3.084289 5.112391 37 H 3.909459 4.677900 7.044326 3.827534 5.900462 38 H 5.133269 4.527339 6.308483 0.971594 2.521832 39 H 6.389694 4.478577 4.486996 2.327946 3.896558 40 H 6.934938 2.574046 2.602669 5.817252 4.982015 41 H 8.297133 5.180765 2.588447 4.749432 5.413317 42 H 5.647102 2.981001 5.845728 4.862679 2.124069 43 H 2.443399 6.794588 11.059114 6.061448 6.582264 44 H 7.928023 5.985945 6.572196 4.656733 3.121146 45 H 4.425354 8.665443 12.604218 6.935180 7.928486 46 H 4.888334 7.435149 10.071088 3.955103 6.193134 47 H 6.764522 10.821447 14.447252 8.406751 9.666792 48 H 7.096623 9.885397 12.317150 6.198125 8.323102 6 7 8 9 10 6 N 0.000000 7 N 5.196895 0.000000 8 N 7.020242 2.251859 0.000000 9 N 7.587847 10.899790 12.985680 0.000000 10 C 3.202618 2.956079 4.401436 10.332813 0.000000 11 C 2.478809 4.453135 5.824366 10.006184 1.553662 12 C 3.569102 2.419770 3.593870 10.412302 1.543442 13 C 4.633886 3.283421 4.146964 11.750786 1.526396 14 C 2.979959 5.376280 6.881306 10.008095 2.538848 15 C 1.294650 4.923411 6.453344 8.843725 2.525639 16 C 5.502639 4.074026 4.242201 12.867485 2.558221 17 C 5.432872 3.604968 4.521702 12.105157 2.540123 18 C 1.375531 6.057571 7.807902 6.845227 4.386993 19 C 6.824595 4.961440 4.703392 14.151190 3.846313 20 C 6.767749 4.572171 4.958213 13.449893 3.829258 21 C 6.074635 2.197277 1.320427 12.458172 3.520211 22 C 2.308910 6.449952 7.897878 7.754130 4.738843 23 C 7.344031 5.144970 5.023168 14.389972 4.310597 24 C 2.447436 6.825179 8.736503 5.378927 5.500127 25 C 6.502269 1.320401 1.351911 12.047988 4.057653 26 C 3.733360 7.962928 9.781462 4.820109 6.772084 27 C 2.818189 6.717671 8.812401 4.821393 5.579991 28 C 4.863642 8.856545 10.763746 3.501652 7.873693 29 C 4.199519 7.751440 9.888095 3.502530 6.870966 30 C 5.054204 8.765606 10.816713 2.586377 7.920923 31 C 6.446897 9.916404 11.992842 1.159385 9.239911 32 H 3.318487 4.918607 5.905946 10.903430 2.133194 33 H 3.005862 2.713998 4.196865 9.441314 2.149738 34 H 3.967127 3.295058 3.911308 11.014310 2.193989 35 H 2.723910 5.314279 7.082694 9.199328 2.808057 36 H 4.011809 5.450757 6.766576 10.952942 2.749578 37 H 3.221137 6.383591 7.831410 10.052875 3.485283 38 H 3.783605 2.023954 4.125047 9.695293 1.926942 39 H 5.189714 3.555156 4.896698 11.385671 2.706322 40 H 7.566467 5.763470 5.183455 15.002354 4.704786 41 H 7.498227 5.181109 5.599285 13.839549 4.699083 42 H 6.377513 3.221550 2.147886 13.017248 3.914272 43 H 3.348119 7.279090 8.621772 7.725364 5.746806 44 H 7.233336 2.096517 2.143750 12.294143 4.891555 45 H 4.093863 8.312084 9.965498 5.620250 7.048618 46 H 2.435369 6.021866 8.175413 5.638785 4.817311 47 H 5.827339 9.777623 11.616680 3.482228 8.843055 48 H 4.826258 7.940658 10.142460 3.483926 7.210623 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056798 0.000000 15 C 1.499975 2.873253 3.846982 2.481472 0.000000 16 C 3.167481 3.064727 1.389845 3.845993 4.482389 17 C 3.535981 3.650480 1.392163 3.571557 4.870062 18 C 3.659461 4.392114 5.858624 4.258248 2.213720 19 C 4.437388 4.369081 2.443070 4.857116 5.814403 20 C 4.710037 4.805337 2.431539 4.633009 6.124470 21 C 4.792799 2.523592 3.431244 5.994651 5.373555 22 C 3.902226 4.469658 6.135489 4.769065 2.429543 23 C 5.049240 5.067668 2.784220 5.160250 6.495630 24 C 4.918050 5.531534 6.989426 5.287758 3.573275 25 C 5.581919 3.463282 3.999576 6.491098 6.155237 26 C 6.147020 6.637406 8.274606 6.576708 4.716044 27 C 5.189021 5.829639 7.006426 5.292692 4.106066 28 C 7.332582 7.778761 9.374329 7.634701 5.959443 29 C 6.546996 7.099618 8.271499 6.555879 5.487785 30 C 7.508752 7.985264 9.377579 7.629870 6.286345 31 C 8.880340 9.313670 10.674644 8.927685 7.694921 32 H 1.090598 2.804994 2.629304 2.153864 2.109321 33 H 2.846183 1.088576 3.443639 4.165106 2.622157 34 H 2.715322 1.085590 2.893384 4.194100 3.009570 35 H 2.152047 4.156553 3.521487 1.086941 2.716864 36 H 2.163905 4.222395 2.681845 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217062 2.425609 2.680743 3.752825 3.734837 39 H 3.713658 3.897878 2.124422 3.553974 4.883449 40 H 5.155262 5.039740 3.415726 5.649810 6.464269 41 H 5.584782 5.718843 3.413953 5.321953 6.973252 42 H 4.943212 2.859524 3.755226 6.230411 5.512344 43 H 4.933971 5.326170 7.128819 5.814206 3.485580 44 H 6.436500 4.442904 4.781826 7.211748 7.010091 45 H 6.334673 6.778301 8.536352 6.903496 4.844101 46 H 4.532829 5.264369 6.169654 4.508776 3.696784 47 H 8.270932 8.662826 10.352200 8.616746 6.853837 48 H 7.006266 7.558067 8.525049 6.865001 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615371 6.742379 0.000000 19 C 1.380260 2.780153 7.969876 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407097 4.184567 6.827451 4.135665 4.806563 22 C 6.628386 7.217778 1.368491 7.981922 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882774 7.712200 1.466539 9.226662 9.080718 25 C 4.524161 4.141749 7.339671 5.119427 4.773077 26 C 9.087949 9.062168 2.503222 10.448883 10.429414 27 C 8.080624 7.490832 2.473507 9.369343 8.856319 28 C 10.278256 10.049336 3.768727 11.629364 11.426799 29 C 9.395729 8.652402 3.749720 10.665854 10.004944 30 C 10.421190 9.870815 4.258879 11.732910 11.239282 31 C 11.763425 11.084573 5.685851 13.059129 12.440958 32 H 2.761756 3.825391 4.306044 3.978370 4.790944 33 H 4.117380 4.453923 3.620408 5.440110 5.704634 34 H 2.948042 4.201841 4.640110 4.234936 5.203981 35 H 4.565084 3.785435 4.040204 5.581741 4.945737 36 H 3.392012 2.932280 5.317086 4.167081 3.785124 37 H 4.566452 4.565662 4.302528 5.519606 5.515047 38 H 3.951715 2.849644 4.889355 4.998429 4.158087 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634299 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347048 4.695027 7.056110 4.011876 5.209880 43 H 7.540482 8.249441 2.209884 8.885546 9.510644 44 H 5.392278 4.655803 8.078526 5.858982 5.169125 45 H 9.207786 9.451638 2.733431 10.575117 10.796479 46 H 7.322550 6.538673 2.658011 8.563323 7.889390 47 H 11.205110 11.073949 4.641720 12.566688 12.451501 48 H 9.735481 8.736752 4.614400 10.947514 10.051571 21 22 23 24 25 21 C 0.000000 22 C 6.789141 0.000000 23 C 4.762083 8.798594 0.000000 24 C 7.882257 2.532677 9.735017 0.000000 25 C 2.086167 7.653690 5.206246 8.108718 0.000000 26 C 8.907675 3.020790 11.032395 1.398810 9.207545 27 C 8.111589 3.764153 9.684039 1.398536 7.999660 28 C 9.985984 4.400317 12.127092 2.417286 10.082415 29 C 9.280425 4.943583 10.909307 2.417778 8.988277 30 C 10.159319 5.203887 12.076011 2.792551 9.986402 31 C 11.412369 6.607491 13.340255 4.219542 11.096572 32 H 4.768273 4.222756 4.825180 5.677404 5.909050 33 H 3.240023 3.777735 6.089207 4.646104 3.879407 34 H 2.643094 4.398647 5.188974 5.923347 4.126216 35 H 6.313815 4.841999 5.709845 4.819746 6.491896 36 H 5.974129 5.788547 4.302586 6.341001 6.424100 37 H 6.864546 4.693795 5.912115 5.331226 7.509907 38 H 3.744703 5.587967 5.046309 5.588225 3.223235 39 H 4.671382 7.182127 3.363702 7.315515 4.221503 40 H 4.585871 8.498542 2.156133 9.954786 5.815728 41 H 5.639038 9.353115 2.136565 9.739183 5.283291 42 H 1.077135 6.816073 4.893414 8.224519 3.142609 43 H 7.505036 1.076257 9.765652 2.938771 8.437266 44 H 3.126886 8.501762 5.732309 8.719299 1.077002 45 H 9.007665 2.723252 11.278545 2.156183 9.526588 46 H 7.524708 4.024162 8.780435 2.138874 7.309515 47 H 10.823550 5.059513 13.114781 3.397059 10.978019 48 H 9.645420 5.881636 11.057976 3.397750 9.138418 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697492 4.984167 6.802456 6.215355 7.030253 34 H 6.919454 6.431261 8.153834 7.742867 8.521846 35 H 6.168268 4.571762 7.093152 5.752101 6.919101 36 H 7.648420 6.265802 8.688127 7.493868 8.624597 37 H 6.513113 5.466330 7.587184 6.705851 7.675081 38 H 6.888418 5.279176 7.749989 6.355896 7.521744 39 H 8.694024 6.916219 9.573253 7.985607 9.262338 40 H 11.120175 10.203277 12.349191 11.527141 12.540364 41 H 11.113079 9.382165 12.035766 10.451011 11.738709 42 H 9.184629 8.609336 10.342405 9.833687 10.642336 43 H 2.912380 4.307192 4.245362 5.305697 5.284011 44 H 9.820993 8.469967 10.594115 9.350028 10.381512 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347474 3.321923 0.000000 34 H 9.891006 2.564456 1.773120 0.000000 35 H 8.154574 3.051489 4.236482 4.682868 0.000000 36 H 9.893346 2.504636 4.716481 4.516009 1.771004 37 H 8.972727 2.479603 4.892109 4.822746 1.768408 38 H 8.692947 4.021730 2.539354 3.480364 3.449260 39 H 10.407876 4.271550 4.487454 4.651989 3.446749 40 H 13.893082 4.515335 6.118427 4.701977 6.465958 41 H 12.875877 5.759323 6.552772 6.205844 5.491408 42 H 11.941716 4.685874 3.632962 2.541508 6.705521 43 H 6.617419 5.156686 4.593949 5.158962 5.900076 44 H 11.403810 6.843410 4.766232 5.174157 7.101234 45 H 4.570839 6.836194 5.865029 6.895706 6.652792 46 H 4.586158 5.541060 4.535034 5.966403 3.686359 47 H 2.666694 8.938642 7.669736 8.971553 8.119379 48 H 2.667235 8.011641 6.728028 8.300502 5.950335 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930620 4.789797 0.000000 39 H 3.049359 4.601058 2.388799 0.000000 40 H 4.991445 6.190278 5.969484 4.938538 0.000000 41 H 4.431853 6.197468 4.713958 2.494737 4.285381 42 H 6.209038 6.989441 4.556521 5.338165 4.226649 43 H 6.830718 5.667195 6.562990 8.233760 9.336179 44 H 7.100966 8.264488 3.740771 4.579029 6.583843 45 H 7.983039 6.760875 7.384980 9.195110 11.159212 46 H 5.409470 4.816061 4.413044 5.909738 9.447331 47 H 9.682693 8.515724 8.761878 10.623753 13.249893 48 H 7.714764 7.085856 6.473797 7.966048 11.864716 41 42 43 44 45 41 H 0.000000 42 H 6.128418 0.000000 43 H 10.391948 7.462621 0.000000 44 H 5.479772 4.155134 9.288916 0.000000 45 H 11.553199 9.164782 2.250784 10.217474 0.000000 46 H 8.368606 8.082485 4.773567 7.752369 4.281213 47 H 13.082168 11.135010 4.694803 11.497457 2.449592 48 H 10.391736 10.284678 6.323478 9.390886 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897533 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1206485487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0808259618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 3400 3113. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1294 810. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000544 -0.000003263 -0.000002149 2 9 0.000000284 -0.000003606 -0.000000932 3 9 0.000000234 -0.000000248 -0.000000766 4 8 -0.000000288 0.000001565 0.000000634 5 7 -0.000000415 -0.000001777 0.000002821 6 7 0.000000400 0.000000261 -0.000001339 7 7 -0.000001174 -0.000000395 0.000003926 8 7 -0.000000890 -0.000002067 0.000005244 9 7 -0.000000437 0.000005384 0.000000754 10 6 0.000000044 -0.000000302 -0.000000071 11 6 0.000000517 -0.000000661 -0.000001897 12 6 -0.000000178 -0.000001774 0.000001464 13 6 0.000000071 -0.000000258 -0.000000406 14 6 0.000000728 0.000000941 -0.000003284 15 6 0.000000515 -0.000001179 -0.000001725 16 6 0.000000278 -0.000001961 -0.000000546 17 6 -0.000000075 0.000001328 0.000000032 18 6 0.000000268 -0.000000523 -0.000001287 19 6 0.000000324 -0.000001965 -0.000000811 20 6 0.000000026 0.000001369 -0.000000128 21 6 -0.000000969 -0.000003394 0.000003715 22 6 0.000000615 -0.000002632 -0.000001707 23 6 0.000000115 -0.000000227 -0.000000845 24 6 0.000000245 0.000000652 -0.000000785 25 6 -0.000001280 -0.000000791 0.000005247 26 6 0.000000221 -0.000000030 -0.000000944 27 6 -0.000000000 0.000002590 -0.000000504 28 6 -0.000000038 0.000001116 -0.000000340 29 6 -0.000000253 0.000003775 -0.000000027 30 6 -0.000000130 0.000003125 -0.000000051 31 6 -0.000000146 0.000004276 0.000000322 32 1 0.000000701 -0.000001954 -0.000002524 33 1 -0.000000351 -0.000001675 0.000001731 34 1 -0.000000055 -0.000003418 0.000000752 35 1 0.000000582 0.000002311 -0.000002729 36 1 0.000000793 0.000001341 -0.000003364 37 1 0.000001089 0.000000756 -0.000004632 38 1 -0.000000548 0.000001388 0.000001938 39 1 -0.000000209 0.000002614 0.000000404 40 1 0.000000399 -0.000003273 -0.000001215 41 1 -0.000000122 0.000002685 0.000000076 42 1 -0.000000633 -0.000004543 0.000003141 43 1 0.000000557 -0.000003450 -0.000001666 44 1 -0.000001549 0.000000362 0.000006364 45 1 0.000000369 -0.000001491 -0.000001279 46 1 -0.000000008 0.000003097 -0.000000405 47 1 0.000000125 0.000000646 -0.000000512 48 1 -0.000000292 0.000005275 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006364 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000065 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= -2.14D-11 DEPred=-2.90D-11 R= 7.38D-01 Trust test= 7.38D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-7.61039186D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Quartic linear search produced a step of -0.27668. Iteration 1 RMS(Cart)= 0.00001245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 -0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 -0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 -0.00000 0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 -0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 -0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 -0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 -0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 -0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 -0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 -0.00000 0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 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0.00000 -0.00000 3.14055 D101 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D102 0.00939 0.00000 0.00000 -0.00000 0.00000 0.00939 D103 0.00287 0.00000 0.00000 -0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 -0.00000 0.00000 -3.13206 D105 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D109 -0.00194 0.00000 -0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 0.00000 -0.00000 0.00000 0.00000 3.13307 D112 -0.00510 -0.00000 -0.00000 0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 -0.00000 0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 -0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 -0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.315206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573156 2.602390 2 9 0 -3.555967 -0.942276 1.735041 3 9 0 -6.925339 -0.954859 -1.503811 4 8 0 -0.782273 0.312690 -1.216028 5 7 0 -2.180286 1.986193 0.808052 6 7 0 1.562387 -1.045276 0.237839 7 7 0 -1.971441 2.726874 -0.301218 8 7 0 -3.793187 3.458423 0.801936 9 7 0 8.655585 0.780394 -1.744302 10 6 0 -1.502350 -0.185898 -0.116565 11 6 0 -0.864620 -1.548206 0.272389 12 6 0 -1.373805 0.812791 1.053182 13 6 0 -2.968285 -0.396082 -0.486350 14 6 0 -0.773469 -2.475644 -0.936044 15 6 0 0.490712 -1.367162 0.889008 16 6 0 -3.929219 -0.766705 0.446878 17 6 0 -3.407849 -0.222469 -1.795838 18 6 0 2.654877 -0.936540 1.066528 19 6 0 -5.260994 -0.960868 0.140620 20 6 0 -4.735425 -0.407286 -2.156522 21 6 0 -3.275428 2.425733 1.441470 22 6 0 2.395062 -1.185968 2.386774 23 6 0 -5.638976 -0.773570 -1.176850 24 6 0 3.951081 -0.572954 0.484809 25 6 0 -2.963684 3.596885 -0.256562 26 6 0 5.120252 -0.544659 1.252213 27 6 0 4.025849 -0.245125 -0.872703 28 6 0 6.330429 -0.196248 0.684975 29 6 0 5.231518 0.103985 -1.451136 30 6 0 6.392605 0.130800 -0.673652 31 6 0 7.641074 0.489369 -1.264464 32 1 0 -1.520553 -1.988215 1.024418 33 1 0 -0.330057 1.111110 1.134384 34 1 0 -1.696959 0.379132 1.994467 35 1 0 -0.096417 -2.052494 -1.673598 36 1 0 -1.753601 -2.609436 -1.390738 37 1 0 -0.395697 -3.450299 -0.632521 38 1 0 -1.018350 1.250871 -1.305910 39 1 0 -2.679192 0.058517 -2.541328 40 1 0 -5.972366 -1.243662 0.900835 41 1 0 -5.069646 -0.271736 -3.174081 42 1 0 -3.644186 1.973890 2.347051 43 1 0 3.069485 -1.163960 3.225225 44 1 0 -3.084423 4.355393 -1.011558 45 1 0 5.089819 -0.802460 2.301325 46 1 0 3.122196 -0.267677 -1.463148 47 1 0 7.229046 -0.178157 1.284242 48 1 0 5.281163 0.356813 -2.500340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523459 4.239945 6.279073 0.000000 5 N 4.942805 3.365671 6.042353 2.975223 0.000000 6 N 2.557727 5.333833 8.665045 3.074936 4.850005 7 N 5.855485 4.485503 6.288282 2.842408 1.350076 8 N 7.009345 4.504787 5.882508 4.799314 2.183792 9 N 9.330047 12.813877 15.679098 9.464195 11.197525 10 C 3.789007 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122475 6.343442 2.384345 3.809185 12 C 3.545639 2.882191 6.362572 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823412 14 C 3.953881 4.150688 6.362441 2.802370 4.992895 15 C 1.743993 4.155950 7.803422 2.978854 4.287864 16 C 5.207840 1.352592 3.580129 3.719357 3.281412 17 C 6.196306 3.606545 3.604776 2.741573 3.628408 18 C 2.534033 6.246722 9.919048 4.310991 5.655791 19 C 6.517454 2.334446 2.339708 4.849885 4.315252 20 C 7.349436 4.101414 2.349807 4.126779 4.587612 21 C 5.786418 3.392399 5.781430 4.212252 1.339309 22 C 1.710950 5.991568 10.102471 5.032059 5.786949 23 C 7.459577 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619400 11.063316 5.107040 6.651870 25 C 6.974150 4.992120 6.161875 4.057717 2.083613 26 C 4.695259 8.698736 12.363664 6.455003 7.739531 27 C 4.961884 8.047999 10.992294 4.852532 6.805867 28 C 6.066074 9.969957 13.456659 7.379930 8.786949 29 C 6.276553 9.405652 12.202995 6.022002 7.973799 30 C 6.749781 10.292103 13.387884 7.197647 8.895638 31 C 8.172932 11.679913 14.639790 8.425338 10.148640 32 H 2.789929 2.396223 6.055697 3.295273 4.034598 33 H 3.242023 3.870876 7.397705 2.523175 2.072585 34 H 3.183077 2.295502 6.430663 3.338914 2.055196 35 H 4.383792 4.981957 6.918656 2.504768 5.178039 36 H 4.821773 3.974725 5.431140 3.084287 5.112391 37 H 3.909452 4.677909 7.044330 3.827533 5.900462 38 H 5.133279 4.527337 6.308480 0.971594 2.521831 39 H 6.389695 4.478577 4.486996 2.327945 3.896562 40 H 6.934936 2.574046 2.602669 5.817251 4.982013 41 H 8.297133 5.180765 2.588447 4.749430 5.413320 42 H 5.647105 2.981001 5.845739 4.862681 2.124070 43 H 2.443399 6.794587 11.059114 6.061457 6.582270 44 H 7.928032 5.985938 6.572193 4.656732 3.121146 45 H 4.425354 8.665440 12.604218 6.935186 7.928485 46 H 4.888334 7.435144 10.071089 3.955095 6.193109 47 H 6.764522 10.821442 14.447253 8.406754 9.666783 48 H 7.096623 9.885391 12.317152 6.198117 8.323073 6 7 8 9 10 6 N 0.000000 7 N 5.196888 0.000000 8 N 7.020234 2.251859 0.000000 9 N 7.587847 10.899769 12.985649 0.000000 10 C 3.202615 2.956077 4.401438 10.332806 0.000000 11 C 2.478809 4.453133 5.824367 10.006185 1.553662 12 C 3.569093 2.419769 3.593870 10.412283 1.543442 13 C 4.633885 3.283417 4.146969 11.750782 1.526396 14 C 2.979962 5.376276 6.881310 10.008103 2.538848 15 C 1.294650 4.923411 6.453343 8.843725 2.525640 16 C 5.502638 4.074020 4.242202 12.867481 2.558221 17 C 5.432872 3.604966 4.521712 12.105157 2.540123 18 C 1.375531 6.057570 7.807895 6.845227 4.386993 19 C 6.824595 4.961433 4.703396 14.151187 3.846314 20 C 6.767749 4.572168 4.958225 13.449894 3.829258 21 C 6.074626 2.197277 1.320427 12.458144 3.520212 22 C 2.308910 6.449960 7.897879 7.754130 4.738846 23 C 7.344032 5.144964 5.023176 14.389972 4.310597 24 C 2.447436 6.825173 8.736490 5.378927 5.500124 25 C 6.502262 1.320401 1.351911 12.047963 4.057653 26 C 3.733360 7.962926 9.781452 4.820109 6.772083 27 C 2.818189 6.717653 8.812378 4.821393 5.579985 28 C 4.863641 8.856539 10.763731 3.501652 7.873690 29 C 4.199519 7.751418 9.888068 3.502530 6.870959 30 C 5.054204 8.765590 10.816690 2.586377 7.920918 31 C 6.446897 9.916386 11.992814 1.159385 9.239905 32 H 3.318488 4.918606 5.905949 10.903431 2.133195 33 H 3.005851 2.713999 4.196864 9.441291 2.149738 34 H 3.967117 3.295058 3.911309 11.014290 2.193989 35 H 2.723915 5.314274 7.082696 9.199337 2.808056 36 H 4.011812 5.450754 6.766583 10.952950 2.749578 37 H 3.221141 6.383588 7.831413 10.052887 3.485283 38 H 3.783604 2.023950 4.125048 9.695285 1.926942 39 H 5.189713 3.555156 4.896709 11.385672 2.706321 40 H 7.566467 5.763462 5.183456 15.002350 4.704786 41 H 7.498228 5.181107 5.599299 13.839552 4.699082 42 H 6.377503 3.221550 2.147886 13.017218 3.914275 43 H 3.348119 7.279102 8.621775 7.725363 5.746810 44 H 7.233330 2.096517 2.143750 12.294117 4.891554 45 H 4.093863 8.312090 9.965495 5.620250 7.048619 46 H 2.435369 6.021841 8.175387 5.638785 4.817302 47 H 5.827339 9.777620 11.616667 3.482228 8.843053 48 H 4.826259 7.940629 10.142427 3.483926 7.210614 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056800 0.000000 15 C 1.499975 2.873251 3.846982 2.481472 0.000000 16 C 3.167483 3.064727 1.389845 3.845998 4.482390 17 C 3.535980 3.650481 1.392163 3.571555 4.870062 18 C 3.659461 4.392108 5.858624 4.258250 2.213720 19 C 4.437390 4.369081 2.443070 4.857122 5.814403 20 C 4.710036 4.805338 2.431539 4.633009 6.124470 21 C 4.792800 2.523592 3.431248 5.994654 5.373553 22 C 3.902226 4.469660 6.135491 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160253 6.495630 24 C 4.918050 5.531523 6.989425 5.287761 3.573275 25 C 5.581919 3.463282 3.999575 6.491098 6.155237 26 C 6.147020 6.637399 8.274606 6.576710 4.716043 27 C 5.189021 5.829621 7.006423 5.292700 4.106067 28 C 7.332582 7.778751 9.374328 7.634705 5.959443 29 C 6.546997 7.099599 8.271496 6.555888 5.487785 30 C 7.508753 7.985248 9.377576 7.629876 6.286345 31 C 8.880341 9.313653 10.674641 8.927692 7.694921 32 H 1.090598 2.804995 2.629303 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165104 2.622156 34 H 2.715322 1.085590 2.893385 4.194100 3.009566 35 H 2.152047 4.156550 3.521489 1.086941 2.716865 36 H 2.163905 4.222396 2.681848 1.088718 3.431826 37 H 2.157940 4.687454 3.995975 1.088480 2.727679 38 H 3.217063 2.425609 2.680742 3.752824 3.734840 39 H 3.713655 3.897880 2.124422 3.553969 4.883448 40 H 5.155265 5.039739 3.415726 5.649818 6.464269 41 H 5.584780 5.718845 3.413953 5.321951 6.973251 42 H 4.943215 2.859524 3.755233 6.230417 5.512341 43 H 4.933971 5.326175 7.128821 5.814204 3.485580 44 H 6.436500 4.442904 4.781825 7.211747 7.010091 45 H 6.334672 6.778299 8.536353 6.903495 4.844100 46 H 4.532830 5.264348 6.169650 4.508787 3.696784 47 H 8.270932 8.662818 10.352200 8.616749 6.853837 48 H 7.006267 7.558044 8.525045 6.865013 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742380 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407098 4.184575 6.827442 4.135668 4.806572 22 C 6.628386 7.217780 1.368491 7.981921 8.490685 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882772 7.712201 1.466539 9.226661 9.080719 25 C 4.524157 4.141752 7.339668 5.119423 4.773080 26 C 9.087947 9.062170 2.503222 10.448882 10.429416 27 C 8.080621 7.490831 2.473507 9.369341 8.856320 28 C 10.278253 10.049337 3.768726 11.629362 11.426801 29 C 9.395725 8.652401 3.749720 10.665852 10.004944 30 C 10.421187 9.870815 4.258879 11.732908 11.239283 31 C 11.763421 11.084573 5.685850 13.059127 12.440959 32 H 2.761758 3.825387 4.306044 3.978371 4.790941 33 H 4.117380 4.453924 3.620401 5.440110 5.704634 34 H 2.948043 4.201842 4.640101 4.234937 5.203983 35 H 4.565089 3.785434 4.040207 5.581746 4.945737 36 H 3.392020 2.932278 5.317088 4.167089 3.785124 37 H 4.566459 4.565660 4.302529 5.519613 5.515047 38 H 3.951713 2.849642 4.889359 4.998426 4.158085 39 H 3.342594 1.079652 6.516062 3.859753 2.143161 40 H 2.146629 3.858968 8.634298 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347053 4.695037 7.056099 4.011884 5.209892 43 H 7.540482 8.249444 2.209884 8.885545 9.510645 44 H 5.392273 4.655805 8.078525 5.858977 5.169126 45 H 9.207784 9.451640 2.733431 10.575116 10.796480 46 H 7.322546 6.538671 2.658011 8.563321 7.889390 47 H 11.205108 11.073951 4.641720 12.566686 12.451503 48 H 9.735477 8.736751 4.614400 10.947512 10.051571 21 22 23 24 25 21 C 0.000000 22 C 6.789141 0.000000 23 C 4.762090 8.798594 0.000000 24 C 7.882243 2.532677 9.735017 0.000000 25 C 2.086167 7.653696 5.206246 8.108709 0.000000 26 C 8.907664 3.020789 11.032395 1.398810 9.207541 27 C 8.111567 3.764153 9.684039 1.398536 7.999640 28 C 9.985968 4.400316 12.127092 2.417286 10.082405 29 C 9.280399 4.943583 10.909307 2.417778 8.988253 30 C 10.159297 5.203887 12.076011 2.792551 9.986383 31 C 11.412343 6.607491 13.340256 4.219542 11.096549 32 H 4.768276 4.222755 4.825179 5.677405 5.909050 33 H 3.240022 3.777740 6.089207 4.646091 3.879407 34 H 2.643094 4.398645 5.188976 5.923334 4.126216 35 H 6.313816 4.841999 5.709848 4.819751 6.491894 36 H 5.974134 5.788546 4.302591 6.341004 6.424101 37 H 6.864549 4.693790 5.912119 5.331230 7.509906 38 H 3.744703 5.587977 5.046306 5.588225 3.223234 39 H 4.671390 7.182130 3.363702 7.315517 4.221509 40 H 4.585872 8.498540 2.156134 9.954784 5.815723 41 H 5.639048 9.353116 2.136565 9.739185 5.283296 42 H 1.077135 6.816069 4.893424 8.224503 3.142609 43 H 7.505037 1.076257 9.765652 2.938771 8.437275 44 H 3.126886 8.501770 5.732306 8.719291 1.077002 45 H 9.007660 2.723251 11.278545 2.156183 9.526591 46 H 7.524683 4.024162 8.780435 2.138874 7.309489 47 H 10.823536 5.059512 13.114781 3.397059 10.978013 48 H 9.645389 5.881636 11.057976 3.397750 9.138386 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799709 6.115555 8.060043 7.489735 8.366106 33 H 5.697484 4.984144 6.802443 6.215330 7.030234 34 H 6.919443 6.431243 8.153821 7.742847 8.521829 35 H 6.168271 4.571771 7.093157 5.752111 6.919109 36 H 7.648421 6.265810 8.688131 7.493877 8.624603 37 H 6.513114 5.466342 7.587188 6.705864 7.675090 38 H 6.888422 5.279168 7.749990 6.355886 7.521739 39 H 8.694027 6.916219 9.573255 7.985607 9.262340 40 H 11.120173 10.203275 12.349188 11.527139 12.540361 41 H 11.113081 9.382167 12.035768 10.451013 11.738712 42 H 9.184614 8.609314 10.342386 9.833661 10.642312 43 H 2.912380 4.307192 4.245361 5.305697 5.284010 44 H 9.820991 8.469948 10.594107 9.350004 10.381494 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347452 3.321926 0.000000 34 H 9.890988 2.564458 1.773120 0.000000 35 H 8.154583 3.051489 4.236478 4.682867 0.000000 36 H 9.893354 2.504636 4.716480 4.516011 1.771004 37 H 8.972737 2.479603 4.892107 4.822746 1.768409 38 H 8.692941 4.021731 2.539354 3.480364 3.449257 39 H 10.407877 4.271545 4.487454 4.651990 3.446745 40 H 13.893079 4.515337 6.118427 4.701978 6.465964 41 H 12.875881 5.759319 6.552773 6.205847 5.491407 42 H 11.941689 4.685878 3.632960 2.541508 6.705524 43 H 6.617418 5.156685 4.593957 5.158961 5.900076 44 H 11.403788 6.843410 4.766233 5.174157 7.101232 45 H 4.570839 6.836193 5.865029 6.895700 6.652792 46 H 4.586158 5.541061 4.535006 5.966383 3.686371 47 H 2.666694 8.938641 7.669727 8.971542 8.119382 48 H 2.667235 8.011643 6.727999 8.300480 5.950347 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930618 4.789796 0.000000 39 H 3.049353 4.601052 2.388799 0.000000 40 H 4.991455 6.190288 5.969481 4.938538 0.000000 41 H 4.431851 6.197466 4.713957 2.494737 4.285381 42 H 6.209046 6.989446 4.556522 5.338175 4.226654 43 H 6.830715 5.667189 6.563001 8.233764 9.336177 44 H 7.100966 8.264487 3.740770 4.579034 6.583836 45 H 7.983038 6.760872 7.384988 9.195113 11.159210 46 H 5.409481 4.816077 4.413030 5.909736 9.447329 47 H 9.682695 8.515726 8.761881 10.623756 13.249890 48 H 7.714775 7.085872 6.473783 7.966047 11.864714 41 42 43 44 45 41 H 0.000000 42 H 6.128431 0.000000 43 H 10.391950 7.462618 0.000000 44 H 5.479776 4.155134 9.288927 0.000000 45 H 11.553201 9.164773 2.250783 10.217479 0.000000 46 H 8.368607 8.082461 4.773566 7.752344 4.281213 47 H 13.082172 11.134992 4.694802 11.497453 2.449592 48 H 10.391739 10.284648 6.323477 9.390854 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897530 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1208003783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0809777958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2497 2071. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003412 -0.000002078 2 9 0.000000388 -0.000003614 -0.000000991 3 9 0.000000231 -0.000000245 -0.000000782 4 8 -0.000000180 0.000001395 0.000000645 5 7 -0.000000788 -0.000001941 0.000003012 6 7 0.000000330 0.000000224 -0.000001434 7 7 -0.000000927 -0.000000309 0.000004042 8 7 -0.000001176 -0.000002500 0.000005134 9 7 -0.000000383 0.000005320 0.000000725 10 6 0.000000069 -0.000000338 -0.000000063 11 6 0.000000475 -0.000000663 -0.000001975 12 6 -0.000000212 -0.000001882 0.000001353 13 6 0.000000049 -0.000000322 -0.000000196 14 6 0.000000765 0.000001010 -0.000003265 15 6 0.000000467 -0.000001078 -0.000001774 16 6 0.000000179 -0.000001931 -0.000000704 17 6 -0.000000030 0.000001317 0.000000033 18 6 0.000000311 -0.000000649 -0.000001327 19 6 0.000000367 -0.000001965 -0.000000903 20 6 -0.000000055 0.000001389 -0.000000164 21 6 -0.000000664 -0.000003027 0.000003758 22 6 0.000000471 -0.000002442 -0.000001579 23 6 0.000000125 -0.000000292 -0.000000572 24 6 0.000000197 0.000000681 -0.000000898 25 6 -0.000001296 -0.000000532 0.000005325 26 6 0.000000258 -0.000000039 -0.000000891 27 6 0.000000012 0.000002609 -0.000000449 28 6 0.000000099 0.000001221 -0.000000569 29 6 -0.000000093 0.000003764 0.000000022 30 6 -0.000000087 0.000003088 -0.000000053 31 6 -0.000000393 0.000004314 0.000000446 32 1 0.000000680 -0.000001920 -0.000002537 33 1 -0.000000340 -0.000001684 0.000001746 34 1 -0.000000062 -0.000003354 0.000000722 35 1 0.000000562 0.000002277 -0.000002694 36 1 0.000000775 0.000001341 -0.000003379 37 1 0.000001089 0.000000739 -0.000004625 38 1 -0.000000565 0.000001478 0.000001911 39 1 -0.000000191 0.000002639 0.000000362 40 1 0.000000438 -0.000003266 -0.000001268 41 1 -0.000000120 0.000002701 0.000000031 42 1 -0.000000560 -0.000004492 0.000003039 43 1 0.000000538 -0.000003438 -0.000001652 44 1 -0.000001553 0.000000367 0.000006344 45 1 0.000000367 -0.000001487 -0.000001250 46 1 -0.000000030 0.000003064 -0.000000410 47 1 0.000000085 0.000000649 -0.000000513 48 1 -0.000000301 0.000005234 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006344 RMS 0.000001916 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 0.000000022 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= 5.91D-12 DEPred=-1.32D-11 R=-4.49D-01 Trust test=-4.49D-01 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-6.50244720D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A13 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 -0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 -0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92432 -0.00000 0.00000 -0.00000 -0.00000 1.92432 A58 2.10796 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 0.00000 0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D5 -2.88293 -0.00000 0.00000 -0.00000 -0.00000 -2.88293 D6 -0.80603 -0.00000 0.00000 -0.00000 -0.00000 -0.80604 D7 1.31714 -0.00000 0.00000 -0.00000 -0.00000 1.31714 D8 3.02620 0.00000 0.00000 0.00000 0.00000 3.02620 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01322 -0.00000 0.00000 0.00000 0.00000 -1.01322 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0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.200183D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573148 2.602392 2 9 0 -3.555969 -0.942279 1.735038 3 9 0 -6.925336 -0.954862 -1.503817 4 8 0 -0.782272 0.312694 -1.216026 5 7 0 -2.180291 1.986193 0.808055 6 7 0 1.562388 -1.045274 0.237839 7 7 0 -1.971448 2.726875 -0.301215 8 7 0 -3.793193 3.458421 0.801942 9 7 0 8.655588 0.780379 -1.744308 10 6 0 -1.502350 -0.185896 -0.116564 11 6 0 -0.864619 -1.548204 0.272389 12 6 0 -1.373808 0.812792 1.053185 13 6 0 -2.968284 -0.396081 -0.486351 14 6 0 -0.773466 -2.475642 -0.936044 15 6 0 0.490713 -1.367158 0.889009 16 6 0 -3.929218 -0.766707 0.446875 17 6 0 -3.407847 -0.222467 -1.795840 18 6 0 2.654878 -0.936535 1.066529 19 6 0 -5.260993 -0.960871 0.140615 20 6 0 -4.735422 -0.407285 -2.156525 21 6 0 -3.275432 2.425732 1.441475 22 6 0 2.395062 -1.185959 2.386775 23 6 0 -5.638974 -0.773572 -1.176854 24 6 0 3.951082 -0.572953 0.484809 25 6 0 -2.963691 3.596885 -0.256556 26 6 0 5.120253 -0.544657 1.252212 27 6 0 4.025850 -0.245128 -0.872705 28 6 0 6.330431 -0.196250 0.684974 29 6 0 5.231520 0.103978 -1.451138 30 6 0 6.392607 0.130794 -0.673655 31 6 0 7.641076 0.489359 -1.264468 32 1 0 -1.520552 -1.988214 1.024418 33 1 0 -0.330061 1.111112 1.134389 34 1 0 -1.696963 0.379130 1.994468 35 1 0 -0.096415 -2.052491 -1.673597 36 1 0 -1.753599 -2.609434 -1.390738 37 1 0 -0.395695 -3.450296 -0.632520 38 1 0 -1.018352 1.250874 -1.305908 39 1 0 -2.679190 0.058521 -2.541328 40 1 0 -5.972366 -1.243668 0.900830 41 1 0 -5.069642 -0.271734 -3.174084 42 1 0 -3.644189 1.973888 2.347056 43 1 0 3.069484 -1.163948 3.225226 44 1 0 -3.084431 4.355394 -1.011552 45 1 0 5.089820 -0.802455 2.301325 46 1 0 3.122198 -0.267680 -1.463149 47 1 0 7.229048 -0.178159 1.284240 48 1 0 5.281165 0.356804 -2.500343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523457 4.239945 6.279073 0.000000 5 N 4.942801 3.365670 6.042351 2.975224 0.000000 6 N 2.557727 5.333834 8.665045 3.074936 4.850009 7 N 5.855482 4.485501 6.288278 2.842409 1.350076 8 N 7.009341 4.504788 5.882510 4.799317 2.183792 9 N 9.330047 12.813880 15.679098 9.464197 11.197536 10 C 3.789005 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122475 6.343442 2.384345 3.809185 12 C 3.545636 2.882190 6.362572 2.397776 1.444774 13 C 4.969484 2.361838 4.123801 2.411107 2.823411 14 C 3.953883 4.150686 6.362440 2.802371 4.992895 15 C 1.743993 4.155950 7.803422 2.978853 4.287864 16 C 5.207840 1.352592 3.580129 3.719357 3.281411 17 C 6.196305 3.606545 3.604776 2.741573 3.628407 18 C 2.534033 6.246723 9.919048 4.310989 5.655794 19 C 6.517455 2.334446 2.339707 4.849885 4.315251 20 C 7.349436 4.101414 2.349807 4.126779 4.587611 21 C 5.786414 3.392400 5.781432 4.212254 1.339309 22 C 1.710950 5.991569 10.102471 5.032056 5.786947 23 C 7.459578 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619402 11.063316 5.107039 6.651876 25 C 6.974146 4.992119 6.161874 4.057718 2.083613 26 C 4.695259 8.698738 12.363664 6.455002 7.739536 27 C 4.961884 8.048001 10.992293 4.852533 6.805875 28 C 6.066075 9.969960 13.456659 7.379930 8.786956 29 C 6.276553 9.405654 12.202994 6.022004 7.973809 30 C 6.749782 10.292106 13.387883 7.197648 8.895647 31 C 8.172932 11.679916 14.639789 8.425340 10.148651 32 H 2.789930 2.396222 6.055698 3.295273 4.034597 33 H 3.242019 3.870875 7.397705 2.523176 2.072585 34 H 3.183075 2.295502 6.430662 3.338914 2.055196 35 H 4.383793 4.981955 6.918655 2.504770 5.178041 36 H 4.821774 3.974722 5.431138 3.084288 5.112391 37 H 3.909455 4.677907 7.044329 3.827534 5.900462 38 H 5.133277 4.527337 6.308478 0.971594 2.521832 39 H 6.389694 4.478577 4.486996 2.327945 3.896561 40 H 6.934938 2.574046 2.602669 5.817251 4.982011 41 H 8.297133 5.180765 2.588447 4.749431 5.413319 42 H 5.647101 2.981003 5.845744 4.862683 2.124070 43 H 2.443399 6.794588 11.059114 6.061454 6.582267 44 H 7.928029 5.985938 6.572191 4.656734 3.121146 45 H 4.425354 8.665443 12.604218 6.935184 7.928488 46 H 4.888334 7.435146 10.071088 3.955097 6.193117 47 H 6.764522 10.821445 14.447253 8.406754 9.666790 48 H 7.096623 9.885394 12.317151 6.198120 8.323085 6 7 8 9 10 6 N 0.000000 7 N 5.196892 0.000000 8 N 7.020237 2.251859 0.000000 9 N 7.587846 10.899783 12.985663 0.000000 10 C 3.202616 2.956076 4.401439 10.332809 0.000000 11 C 2.478809 4.453132 5.824368 10.006184 1.553662 12 C 3.569096 2.419770 3.593870 10.412291 1.543442 13 C 4.633885 3.283415 4.146971 11.750784 1.526396 14 C 2.979961 5.376276 6.881312 10.008099 2.538849 15 C 1.294650 4.923411 6.453344 8.843724 2.525640 16 C 5.502639 4.074017 4.242203 12.867483 2.558221 17 C 5.432872 3.604964 4.521715 12.105157 2.540123 18 C 1.375531 6.057573 7.807897 6.845227 4.386993 19 C 6.824596 4.961430 4.703397 14.151188 3.846314 20 C 6.767749 4.572165 4.958227 13.449894 3.829258 21 C 6.074629 2.197277 1.320427 12.458156 3.520214 22 C 2.308910 6.449959 7.897877 7.754130 4.738844 23 C 7.344032 5.144961 5.023178 14.389972 4.310597 24 C 2.447436 6.825178 8.736495 5.378926 5.500125 25 C 6.502266 1.320401 1.351911 12.047978 4.057653 26 C 3.733360 7.962932 9.781457 4.820109 6.772084 27 C 2.818189 6.717662 8.812386 4.821393 5.579987 28 C 4.863641 8.856547 10.763738 3.501652 7.873692 29 C 4.199519 7.751430 9.888079 3.502529 6.870962 30 C 5.054204 8.765601 10.816700 2.586377 7.920920 31 C 6.446897 9.916399 11.992827 1.159385 9.239907 32 H 3.318488 4.918604 5.905948 10.903430 2.133194 33 H 3.005856 2.714000 4.196863 9.441302 2.149738 34 H 3.967120 3.295058 3.911308 11.014298 2.193988 35 H 2.723913 5.314275 7.082699 9.199332 2.808057 36 H 4.011811 5.450753 6.766584 10.952946 2.749578 37 H 3.221140 6.383588 7.831414 10.052881 3.485283 38 H 3.783606 2.023952 4.125050 9.695292 1.926942 39 H 5.189713 3.555154 4.896712 11.385672 2.706321 40 H 7.566467 5.763459 5.183456 15.002352 4.704786 41 H 7.498227 5.181104 5.599301 13.839550 4.699082 42 H 6.377506 3.221550 2.147886 13.017229 3.914277 43 H 3.348119 7.279099 8.621771 7.725363 5.746809 44 H 7.233334 2.096517 2.143750 12.294134 4.891555 45 H 4.093863 8.312093 9.965497 5.620250 7.048619 46 H 2.435369 6.021850 8.175396 5.638784 4.817304 47 H 5.827339 9.777628 11.616674 3.482228 8.843055 48 H 4.826259 7.940643 10.142440 3.483926 7.210617 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889889 3.056799 0.000000 15 C 1.499975 2.873252 3.846982 2.481472 0.000000 16 C 3.167483 3.064726 1.389845 3.845997 4.482390 17 C 3.535980 3.650481 1.392163 3.571555 4.870062 18 C 3.659461 4.392110 5.858624 4.258249 2.213720 19 C 4.437390 4.369081 2.443070 4.857121 5.814404 20 C 4.710036 4.805338 2.431539 4.633009 6.124470 21 C 4.792801 2.523592 3.431251 5.994655 5.373554 22 C 3.902226 4.469659 6.135490 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160252 6.495630 24 C 4.918050 5.531528 6.989425 5.287760 3.573275 25 C 5.581919 3.463282 3.999576 6.491099 6.155238 26 C 6.147020 6.637403 8.274606 6.576708 4.716043 27 C 5.189021 5.829627 7.006424 5.292697 4.106067 28 C 7.332582 7.778756 9.374329 7.634702 5.959443 29 C 6.546997 7.099606 8.271497 6.555885 5.487785 30 C 7.508753 7.985255 9.377577 7.629873 6.286345 31 C 8.880340 9.313660 10.674643 8.927688 7.694921 32 H 1.090598 2.804994 2.629304 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165106 2.622157 34 H 2.715321 1.085590 2.893385 4.194099 3.009567 35 H 2.152047 4.156551 3.521488 1.086941 2.716864 36 H 2.163905 4.222396 2.681847 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425610 2.680741 3.752824 3.734841 39 H 3.713655 3.897880 2.124422 3.553970 4.883447 40 H 5.155265 5.039739 3.415726 5.649816 6.464270 41 H 5.584780 5.718845 3.413953 5.321951 6.973251 42 H 4.943216 2.859524 3.755236 6.230418 5.512341 43 H 4.933971 5.326173 7.128820 5.814205 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334672 6.778302 8.536353 6.903494 4.844101 46 H 4.532830 5.264354 6.169651 4.508784 3.696784 47 H 8.270932 8.662823 10.352201 8.616747 6.853837 48 H 7.006266 7.558053 8.525046 6.865008 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615371 6.742379 0.000000 19 C 1.380260 2.780153 7.969876 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407100 4.184578 6.827444 4.135670 4.806575 22 C 6.628386 7.217779 1.368491 7.981922 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882773 7.712200 1.466539 9.226661 9.080719 25 C 4.524157 4.141753 7.339671 5.119422 4.773080 26 C 9.087949 9.062169 2.503222 10.448883 10.429415 27 C 8.080622 7.490831 2.473507 9.369342 8.856319 28 C 10.278255 10.049337 3.768726 11.629363 11.426800 29 C 9.395726 8.652401 3.749720 10.665853 10.004944 30 C 10.421189 9.870815 4.258879 11.732909 11.239282 31 C 11.763423 11.084573 5.685850 13.059128 12.440959 32 H 2.761758 3.825388 4.306044 3.978371 4.790942 33 H 4.117379 4.453924 3.620404 5.440110 5.704634 34 H 2.948042 4.201842 4.640104 4.234936 5.203982 35 H 4.565088 3.785434 4.040205 5.581745 4.945737 36 H 3.392018 2.932278 5.317087 4.167087 3.785124 37 H 4.566457 4.565660 4.302529 5.519611 5.515047 38 H 3.951712 2.849641 4.889359 4.998425 4.158083 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634299 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347057 4.695041 7.056101 4.011888 5.209896 43 H 7.540482 8.249443 2.209884 8.885545 9.510644 44 H 5.392272 4.655805 8.078527 5.858975 5.169125 45 H 9.207786 9.451639 2.733431 10.575117 10.796480 46 H 7.322547 6.538670 2.658011 8.563321 7.889389 47 H 11.205109 11.073951 4.641720 12.566688 12.451502 48 H 9.735478 8.736750 4.614400 10.947513 10.051570 21 22 23 24 25 21 C 0.000000 22 C 6.789138 0.000000 23 C 4.762093 8.798594 0.000000 24 C 7.882247 2.532677 9.735017 0.000000 25 C 2.086167 7.653694 5.206245 8.108715 0.000000 26 C 8.907669 3.020790 11.032395 1.398810 9.207546 27 C 8.111574 3.764153 9.684038 1.398536 7.999649 28 C 9.985974 4.400317 12.127092 2.417286 10.082413 29 C 9.280408 4.943583 10.909307 2.417778 8.988265 30 C 10.159305 5.203887 12.076011 2.792551 9.986394 31 C 11.412354 6.607491 13.340255 4.219542 11.096562 32 H 4.768276 4.222755 4.825179 5.677405 5.909050 33 H 3.240021 3.777738 6.089207 4.646097 3.879407 34 H 2.643093 4.398645 5.188975 5.923339 4.126216 35 H 6.313819 4.841999 5.709847 4.819749 6.491897 36 H 5.974136 5.788546 4.302590 6.341003 6.424102 37 H 6.864550 4.693792 5.912117 5.331228 7.509907 38 H 3.744705 5.587975 5.046304 5.588228 3.223236 39 H 4.671393 7.182128 3.363702 7.315516 4.221510 40 H 4.585874 8.498541 2.156133 9.954785 5.815721 41 H 5.639051 9.353116 2.136565 9.739184 5.283295 42 H 1.077135 6.816067 4.893429 8.224506 3.142609 43 H 7.505034 1.076257 9.765652 2.938771 8.437271 44 H 3.126886 8.501768 5.732304 8.719297 1.077002 45 H 9.007662 2.723252 11.278546 2.156183 9.526594 46 H 7.524691 4.024162 8.780435 2.138874 7.309499 47 H 10.823542 5.059513 13.114782 3.397059 10.978021 48 H 9.645400 5.881636 11.057975 3.397750 9.138400 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489735 8.366106 33 H 5.697489 4.984152 6.802450 6.215340 7.030243 34 H 6.919448 6.431250 8.153827 7.742854 8.521836 35 H 6.168269 4.571768 7.093154 5.752107 6.919105 36 H 7.648420 6.265807 8.688128 7.493873 8.624600 37 H 6.513112 5.466338 7.587185 6.705859 7.675085 38 H 6.888424 5.279173 7.749993 6.355892 7.521744 39 H 8.694026 6.916218 9.573254 7.985606 9.262339 40 H 11.120174 10.203276 12.349190 11.527140 12.540363 41 H 11.113080 9.382166 12.035767 10.451011 11.738711 42 H 9.184618 8.609320 10.342392 9.833669 10.642319 43 H 2.912380 4.307192 4.245362 5.305697 5.284011 44 H 9.820997 8.469958 10.594116 9.350017 10.381506 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347462 3.321925 0.000000 34 H 9.890996 2.564456 1.773120 0.000000 35 H 8.154579 3.051489 4.236480 4.682867 0.000000 36 H 9.893350 2.504636 4.716481 4.516010 1.771004 37 H 8.972732 2.479603 4.892108 4.822745 1.768408 38 H 8.692947 4.021730 2.539356 3.480364 3.449259 39 H 10.407876 4.271546 4.487455 4.651990 3.446746 40 H 13.893081 4.515337 6.118426 4.701977 6.465963 41 H 12.875879 5.759320 6.552773 6.205846 5.491407 42 H 11.941698 4.685878 3.632958 2.541507 6.705526 43 H 6.617418 5.156686 4.593954 5.158961 5.900076 44 H 11.403802 6.843409 4.766233 5.174157 7.101235 45 H 4.570839 6.836193 5.865032 6.895704 6.652791 46 H 4.586158 5.541061 4.535015 5.966389 3.686367 47 H 2.666694 8.938641 7.669733 8.971548 8.119380 48 H 2.667234 8.011642 6.728010 8.300488 5.950342 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930618 4.789797 0.000000 39 H 3.049354 4.601053 2.388797 0.000000 40 H 4.991452 6.190285 5.969479 4.938538 0.000000 41 H 4.431851 6.197466 4.713954 2.494737 4.285381 42 H 6.209048 6.989446 4.556525 5.338179 4.226658 43 H 6.830716 5.667191 6.562999 8.233762 9.336178 44 H 7.100967 8.264488 3.740772 4.579035 6.583834 45 H 7.983037 6.760871 7.384989 9.195112 11.159212 46 H 5.409477 4.816072 4.413036 5.909736 9.447330 47 H 9.682693 8.515724 8.761884 10.623755 13.249892 48 H 7.714771 7.085867 6.473790 7.966047 11.864714 41 42 43 44 45 41 H 0.000000 42 H 6.128435 0.000000 43 H 10.391949 7.462614 0.000000 44 H 5.479774 4.155134 9.288924 0.000000 45 H 11.553201 9.164775 2.250784 10.217483 0.000000 46 H 8.368606 8.082468 4.773566 7.752355 4.281213 47 H 13.082171 11.134997 4.694803 11.497461 2.449592 48 H 10.391737 10.284658 6.323477 9.390870 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897531 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1206885648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0808659836 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3335. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3374 3108. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3335. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3403 3107. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 2 cycles NFock= 2 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 0.000000672 -0.000003362 -0.000002078 2 9 0.000000363 -0.000003585 -0.000001001 3 9 0.000000204 -0.000000246 -0.000000799 4 8 -0.000000188 0.000001413 0.000000607 5 7 -0.000000830 -0.000001921 0.000003270 6 7 0.000000362 0.000000201 -0.000001454 7 7 -0.000000797 -0.000000351 0.000003979 8 7 -0.000001028 -0.000002478 0.000005279 9 7 -0.000000442 0.000005359 0.000000761 10 6 0.000000005 -0.000000361 -0.000000010 11 6 0.000000454 -0.000000679 -0.000001996 12 6 -0.000000254 -0.000001875 0.000001356 13 6 0.000000039 -0.000000345 -0.000000150 14 6 0.000000752 0.000001026 -0.000003239 15 6 0.000000485 -0.000001066 -0.000001742 16 6 0.000000169 -0.000001972 -0.000000748 17 6 -0.000000002 0.000001342 0.000000048 18 6 0.000000277 -0.000000570 -0.000001288 19 6 0.000000399 -0.000001940 -0.000000888 20 6 -0.000000069 0.000001385 -0.000000201 21 6 -0.000000705 -0.000003103 0.000003544 22 6 0.000000491 -0.000002569 -0.000001607 23 6 0.000000136 -0.000000290 -0.000000513 24 6 0.000000192 0.000000656 -0.000000908 25 6 -0.000001511 -0.000000494 0.000005269 26 6 0.000000242 -0.000000035 -0.000000856 27 6 -0.000000005 0.000002575 -0.000000484 28 6 0.000000100 0.000001176 -0.000000477 29 6 -0.000000182 0.000003782 -0.000000015 30 6 -0.000000163 0.000003090 -0.000000030 31 6 -0.000000158 0.000004323 0.000000329 32 1 0.000000703 -0.000001925 -0.000002538 33 1 -0.000000338 -0.000001683 0.000001703 34 1 -0.000000024 -0.000003344 0.000000718 35 1 0.000000572 0.000002289 -0.000002711 36 1 0.000000775 0.000001339 -0.000003379 37 1 0.000001091 0.000000743 -0.000004625 38 1 -0.000000537 0.000001471 0.000001931 39 1 -0.000000188 0.000002618 0.000000345 40 1 0.000000445 -0.000003256 -0.000001268 41 1 -0.000000126 0.000002694 0.000000018 42 1 -0.000000532 -0.000004458 0.000003000 43 1 0.000000548 -0.000003448 -0.000001657 44 1 -0.000001539 0.000000364 0.000006333 45 1 0.000000361 -0.000001489 -0.000001256 46 1 -0.000000019 0.000003086 -0.000000397 47 1 0.000000102 0.000000653 -0.000000505 48 1 -0.000000300 0.000005260 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006333 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000035 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 Trust test= 0.00D+00 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.88347286D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -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 0.000142 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.135738D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573187 2.602386 2 9 0 -3.555963 -0.942252 1.735048 3 9 0 -6.925347 -0.954845 -1.503789 4 8 0 -0.782273 0.312671 -1.216044 5 7 0 -2.180268 1.986192 0.808036 6 7 0 1.562382 -1.045282 0.237840 7 7 0 -1.971431 2.726863 -0.301243 8 7 0 -3.793156 3.458436 0.801929 9 7 0 8.655570 0.780443 -1.744285 10 6 0 -1.502347 -0.185907 -0.116573 11 6 0 -0.864624 -1.548216 0.272386 12 6 0 -1.373791 0.812788 1.053167 13 6 0 -2.968286 -0.396085 -0.486351 14 6 0 -0.773475 -2.475661 -0.936043 15 6 0 0.490709 -1.367176 0.889006 16 6 0 -3.929218 -0.766692 0.446885 17 6 0 -3.407853 -0.222484 -1.795839 18 6 0 2.654872 -0.936551 1.066529 19 6 0 -5.260996 -0.960848 0.140634 20 6 0 -4.735432 -0.407296 -2.156516 21 6 0 -3.275398 2.425746 1.441464 22 6 0 2.395059 -1.185994 2.386773 23 6 0 -5.638982 -0.773563 -1.176836 24 6 0 3.951075 -0.572955 0.484813 25 6 0 -2.963666 3.596883 -0.256581 26 6 0 5.120249 -0.544678 1.252213 27 6 0 4.025837 -0.245096 -0.872693 28 6 0 6.330424 -0.196255 0.684979 29 6 0 5.231505 0.104026 -1.451122 30 6 0 6.392594 0.130824 -0.673641 31 6 0 7.641061 0.489406 -1.264450 32 1 0 -1.520560 -1.988219 1.024416 33 1 0 -0.330041 1.111102 1.134362 34 1 0 -1.696942 0.379135 1.994456 35 1 0 -0.096418 -2.052518 -1.673597 36 1 0 -1.753607 -2.609447 -1.390739 37 1 0 -0.395712 -3.450316 -0.632514 38 1 0 -1.018351 1.250851 -1.305933 39 1 0 -2.679198 0.058489 -2.541335 40 1 0 -5.972367 -1.243629 0.900856 41 1 0 -5.069656 -0.271755 -3.174075 42 1 0 -3.644149 1.973912 2.347051 43 1 0 3.069482 -1.163992 3.225223 44 1 0 -3.084407 4.355387 -1.011581 45 1 0 5.089820 -0.802504 2.301319 46 1 0 3.122183 -0.267635 -1.463134 47 1 0 7.229043 -0.178178 1.284242 48 1 0 5.281146 0.356878 -2.500320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720031 4.673647 0.000000 4 O 4.523473 4.239944 6.279072 0.000000 5 N 4.942819 3.365661 6.042352 2.975224 0.000000 6 N 2.557727 5.333827 8.665045 3.074934 4.849988 7 N 5.855504 4.485491 6.288274 2.842408 1.350076 8 N 7.009355 4.504778 5.882518 4.799319 2.183792 9 N 9.330047 12.813859 15.679096 9.464182 11.197480 10 C 3.789015 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122480 6.343442 2.384346 3.809184 12 C 3.545653 2.882187 6.362573 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411107 2.823411 14 C 3.953875 4.150700 6.362448 2.802368 4.992895 15 C 1.743993 4.155947 7.803421 2.978859 4.287860 16 C 5.207839 1.352592 3.580129 3.719357 3.281406 17 C 6.196308 3.606545 3.604776 2.741573 3.628413 18 C 2.534032 6.246713 9.919047 4.310994 5.655778 19 C 6.517451 2.334446 2.339707 4.849885 4.315247 20 C 7.349437 4.101414 2.349807 4.126779 4.587616 21 C 5.786426 3.392391 5.781440 4.212256 1.339309 22 C 1.710950 5.991562 10.102469 5.032069 5.786950 23 C 7.459575 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619389 11.063315 5.107038 6.651847 25 C 6.974166 4.992108 6.161873 4.057720 2.083613 26 C 4.695259 8.698727 12.363663 6.455006 7.739518 27 C 4.961883 8.047984 10.992292 4.852517 6.805823 28 C 6.066075 9.969945 13.456658 7.379929 8.786927 29 C 6.276552 9.405635 12.202993 6.021986 7.973751 30 C 6.749781 10.292088 13.387882 7.197638 8.895601 31 C 8.172932 11.679896 14.639788 8.425327 10.148599 32 H 2.789927 2.396229 6.055692 3.295273 4.034598 33 H 3.242044 3.870873 7.397706 2.523175 2.072585 34 H 3.183084 2.295499 6.430665 3.338913 2.055196 35 H 4.383785 4.981967 6.918670 2.504769 5.178040 36 H 4.821768 3.974742 5.431149 3.084279 5.112392 37 H 3.909440 4.677919 7.044334 3.827533 5.900461 38 H 5.133298 4.527333 6.308475 0.971594 2.521833 39 H 6.389700 4.478577 4.486996 2.327944 3.896569 40 H 6.934932 2.574046 2.602669 5.817251 4.982006 41 H 8.297133 5.180765 2.588447 4.749430 5.413326 42 H 5.647107 2.980996 5.845755 4.862685 2.124069 43 H 2.443400 6.794580 11.059110 6.061469 6.582273 44 H 7.928050 5.985926 6.572188 4.656735 3.121147 45 H 4.425355 8.665434 12.604217 6.935195 7.928486 46 H 4.888333 7.435127 10.071086 3.955071 6.193055 47 H 6.764522 10.821432 14.447252 8.406757 9.666768 48 H 7.096622 9.885372 12.317149 6.198094 8.323014 6 7 8 9 10 6 N 0.000000 7 N 5.196876 0.000000 8 N 7.020217 2.251859 0.000000 9 N 7.587846 10.899728 12.985593 0.000000 10 C 3.202608 2.956074 4.401441 10.332791 0.000000 11 C 2.478810 4.453131 5.824369 10.006184 1.553662 12 C 3.569074 2.419769 3.593870 10.412246 1.543442 13 C 4.633881 3.283411 4.146975 11.750772 1.526396 14 C 2.979968 5.376274 6.881316 10.008115 2.538849 15 C 1.294650 4.923411 6.453340 8.843724 2.525640 16 C 5.502634 4.074009 4.242201 12.867469 2.558222 17 C 5.432871 3.604965 4.521728 12.105152 2.540123 18 C 1.375531 6.057564 7.807880 6.845226 4.386989 19 C 6.824593 4.961422 4.703396 14.151178 3.846314 20 C 6.767749 4.572165 4.958242 13.449892 3.829258 21 C 6.074607 2.197277 1.320427 12.458090 3.520216 22 C 2.308910 6.449970 7.897876 7.754129 4.738849 23 C 7.344031 5.144957 5.023186 14.389968 4.310597 24 C 2.447436 6.825156 8.736463 5.378926 5.500117 25 C 6.502249 1.320401 1.351911 12.047914 4.057654 26 C 3.733359 7.962922 9.781434 4.820109 6.772080 27 C 2.818189 6.717613 8.812330 4.821393 5.579968 28 C 4.863641 8.856525 10.763703 3.501652 7.873684 29 C 4.199519 7.751372 9.888012 3.502529 6.870942 30 C 5.054203 8.765558 10.816645 2.586377 7.920906 31 C 6.446897 9.916349 11.992763 1.159385 9.239891 32 H 3.318489 4.918603 5.905950 10.903432 2.133194 33 H 3.005829 2.714002 4.196862 9.441247 2.149738 34 H 3.967096 3.295058 3.911308 11.014251 2.193988 35 H 2.723918 5.314274 7.082704 9.199346 2.808058 36 H 4.011816 5.450748 6.766591 10.952960 2.749577 37 H 3.221155 6.383586 7.831418 10.052913 3.485284 38 H 3.783601 2.023951 4.125052 9.695266 1.926941 39 H 5.189713 3.555160 4.896729 11.385670 2.706321 40 H 7.566464 5.763449 5.183451 15.002340 4.704787 41 H 7.498229 5.181107 5.599320 13.839554 4.699083 42 H 6.377482 3.221550 2.147886 13.017162 3.914279 43 H 3.348119 7.279115 8.621774 7.725362 5.746814 44 H 7.233320 2.096518 2.143750 12.294070 4.891554 45 H 4.093862 8.312101 9.965492 5.620250 7.048621 46 H 2.435369 6.021786 8.175330 5.638785 4.817280 47 H 5.827339 9.777614 11.616645 3.482228 8.843049 48 H 4.826259 7.940569 10.142359 3.483926 7.210592 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056804 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167486 3.064725 1.389845 3.846008 4.482388 17 C 3.535977 3.650484 1.392163 3.571555 4.870062 18 C 3.659461 4.392094 5.858621 4.258253 2.213720 19 C 4.437391 4.369080 2.443070 4.857132 5.814402 20 C 4.710034 4.805341 2.431540 4.633011 6.124469 21 C 4.792801 2.523592 3.431255 5.994659 5.373548 22 C 3.902226 4.469660 6.135491 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160260 6.495629 24 C 4.918050 5.531501 6.989420 5.287768 3.573275 25 C 5.581919 3.463282 3.999576 6.491100 6.155237 26 C 6.147020 6.637385 8.274604 6.576711 4.716043 27 C 5.189021 5.829583 7.006412 5.292715 4.106067 28 C 7.332582 7.778731 9.374324 7.634709 5.959443 29 C 6.546997 7.099559 8.271484 6.555903 5.487785 30 C 7.508753 7.985216 9.377568 7.629886 6.286344 31 C 8.880341 9.313618 10.674632 8.927703 7.694921 32 H 1.090598 2.804997 2.629300 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165102 2.622153 34 H 2.715319 1.085590 2.893386 4.194099 3.009557 35 H 2.152047 4.156549 3.521497 1.086941 2.716863 36 H 2.163905 4.222396 2.681853 1.088718 3.431826 37 H 2.157940 4.687453 3.995977 1.088480 2.727680 38 H 3.217063 2.425611 2.680738 3.752821 3.734847 39 H 3.713651 3.897884 2.124422 3.553963 4.883448 40 H 5.155268 5.039738 3.415725 5.649830 6.464267 41 H 5.584777 5.718848 3.413953 5.321951 6.973251 42 H 4.943216 2.859523 3.755242 6.230423 5.512333 43 H 4.933971 5.326177 7.128822 5.814201 3.485580 44 H 6.436500 4.442904 4.781823 7.211749 7.010093 45 H 6.334671 6.778297 8.536354 6.903491 4.844100 46 H 4.532830 5.264301 6.169636 4.508808 3.696784 47 H 8.270932 8.662803 10.352198 8.616750 6.853837 48 H 7.006267 7.557996 8.525030 6.865033 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615365 6.742380 0.000000 19 C 1.380260 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407099 4.184590 6.827424 4.135671 4.806587 22 C 6.628383 7.217782 1.368491 7.981917 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882765 7.712200 1.466539 9.226655 9.080720 25 C 4.524150 4.141760 7.339660 5.119416 4.773086 26 C 9.087942 9.062171 2.503222 10.448878 10.429418 27 C 8.080610 7.490826 2.473507 9.369333 8.856317 28 C 10.278246 10.049338 3.768726 11.629356 11.426802 29 C 9.395713 8.652395 3.749720 10.665843 10.004942 30 C 10.421177 9.870812 4.258879 11.732901 11.239282 31 C 11.763410 11.084569 5.685850 13.059118 12.440958 32 H 2.761758 3.825381 4.306044 3.978369 4.790934 33 H 4.117379 4.453926 3.620385 5.440109 5.704637 34 H 2.948042 4.201845 4.640082 4.234937 5.203985 35 H 4.565101 3.785442 4.040207 5.581759 4.945747 36 H 3.392034 2.932274 5.317090 4.167104 3.785124 37 H 4.566466 4.565657 4.302537 5.519620 5.515046 38 H 3.951708 2.849639 4.889363 4.998420 4.158081 39 H 3.342594 1.079652 6.516064 3.859752 2.143162 40 H 2.146629 3.858968 8.634293 1.078866 3.402497 41 H 3.828435 2.159526 8.837025 3.390982 1.079585 42 H 3.347059 4.695054 7.056076 4.011893 5.209910 43 H 7.540479 8.249447 2.209884 8.885540 9.510646 44 H 5.392265 4.655811 8.078520 5.858967 5.169130 45 H 9.207782 9.451644 2.733431 10.575113 10.796484 46 H 7.322533 6.538662 2.658011 8.563311 7.889385 47 H 11.205102 11.073953 4.641720 12.566682 12.451505 48 H 9.735463 8.736742 4.614400 10.947502 10.051567 21 22 23 24 25 21 C 0.000000 22 C 6.789134 0.000000 23 C 4.762100 8.798592 0.000000 24 C 7.882213 2.532677 9.735015 0.000000 25 C 2.086167 7.653702 5.206244 8.108689 0.000000 26 C 8.907643 3.020790 11.032394 1.398810 9.207532 27 C 8.111519 3.764152 9.684035 1.398536 7.999597 28 C 9.985938 4.400317 12.127091 2.417286 10.082387 29 C 9.280346 4.943583 10.909303 2.417778 8.988203 30 C 10.159252 5.203887 12.076007 2.792551 9.986345 31 C 11.412293 6.607491 13.340252 4.219542 11.096505 32 H 4.768277 4.222754 4.825174 5.677405 5.909050 33 H 3.240020 3.777744 6.089208 4.646064 3.879408 34 H 2.643093 4.398637 5.188978 5.923308 4.126216 35 H 6.313822 4.841995 5.709861 4.819755 6.491900 36 H 5.974143 5.788544 4.302600 6.341009 6.424102 37 H 6.864552 4.693788 5.912122 5.331245 7.509908 38 H 3.744706 5.587992 5.046301 5.588222 3.223237 39 H 4.671407 7.182135 3.363702 7.315518 4.221522 40 H 4.585871 8.498534 2.156133 9.954778 5.815711 41 H 5.639066 9.353118 2.136565 9.739187 5.283306 42 H 1.077135 6.816056 4.893440 8.224469 3.142609 43 H 7.505032 1.076257 9.765650 2.938771 8.437283 44 H 3.126887 8.501779 5.732302 8.719275 1.077002 45 H 9.007653 2.723253 11.278546 2.156183 9.526598 46 H 7.524627 4.024161 8.780430 2.138874 7.309433 47 H 10.823512 5.059513 13.114781 3.397059 10.978002 48 H 9.645326 5.881635 11.057970 3.397750 9.138321 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799709 6.115556 8.060044 7.489737 8.366108 33 H 5.697469 4.984096 6.802420 6.215281 7.030195 34 H 6.919425 6.431205 8.153797 7.742807 8.521795 35 H 6.168270 4.571785 7.093158 5.752125 6.919117 36 H 7.648422 6.265821 8.688134 7.493889 8.624611 37 H 6.513121 5.466372 7.587200 6.705895 7.675113 38 H 6.888428 5.279147 7.749989 6.355862 7.521726 39 H 8.694031 6.916215 9.573258 7.985603 9.262339 40 H 11.120167 10.203266 12.349181 11.527130 12.540352 41 H 11.113085 9.382168 12.035772 10.451014 11.738714 42 H 9.184587 8.609265 10.342351 9.833607 10.642264 43 H 2.912381 4.307191 4.245362 5.305696 5.284010 44 H 9.820986 8.469906 10.594093 9.349954 10.381459 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347411 3.321930 0.000000 34 H 9.890951 2.564460 1.773120 0.000000 35 H 8.154592 3.051489 4.236472 4.682864 0.000000 36 H 9.893363 2.504638 4.716477 4.516013 1.771004 37 H 8.972763 2.479602 4.892105 4.822744 1.768409 38 H 8.692924 4.021730 2.539358 3.480365 3.449258 39 H 10.407875 4.271538 4.487458 4.651993 3.446748 40 H 13.893070 4.515337 6.118425 4.701977 6.465979 41 H 12.875883 5.759311 6.552776 6.205850 5.491416 42 H 11.941636 4.685881 3.632956 2.541507 6.705531 43 H 6.617418 5.156684 4.593964 5.158956 5.900071 44 H 11.403745 6.843409 4.766234 5.174157 7.101238 45 H 4.570839 6.836192 5.865029 6.895692 6.652785 46 H 4.586158 5.541063 4.534947 5.966338 3.686393 47 H 2.666694 8.938642 7.669710 8.971522 8.119381 48 H 2.667234 8.011645 6.727940 8.300434 5.950366 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930610 4.789795 0.000000 39 H 3.049340 4.601045 2.388798 0.000000 40 H 4.991473 6.190297 5.969474 4.938538 0.000000 41 H 4.431847 6.197462 4.713953 2.494737 4.285381 42 H 6.209059 6.989450 4.556526 5.338192 4.226660 43 H 6.830713 5.667185 6.563019 8.233770 9.336170 44 H 7.100965 8.264489 3.740772 4.579047 6.583822 45 H 7.983034 6.760868 7.385004 9.195120 11.159206 46 H 5.409497 4.816116 4.412995 5.909728 9.447320 47 H 9.682696 8.515734 8.761885 10.623760 13.249883 48 H 7.714791 7.085911 6.473747 7.966039 11.864703 41 42 43 44 45 41 H 0.000000 42 H 6.128452 0.000000 43 H 10.391952 7.462605 0.000000 44 H 5.479784 4.155134 9.288939 0.000000 45 H 11.553206 9.164758 2.250786 10.217491 0.000000 46 H 8.368605 8.082406 4.773565 7.752289 4.281213 47 H 13.082177 11.134961 4.694804 11.497446 2.449593 48 H 10.391738 10.284585 6.323476 9.390787 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1213640714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0815414925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 807 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 483. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2330 2222. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000624 -0.000003400 -0.000002100 2 9 0.000000453 -0.000003648 -0.000000870 3 9 0.000000178 -0.000000263 -0.000000793 4 8 -0.000000217 0.000001401 0.000000615 5 7 -0.000000436 -0.000001803 0.000002665 6 7 0.000000300 0.000000166 -0.000001320 7 7 -0.000001158 0.000000038 0.000004072 8 7 -0.000001407 -0.000002251 0.000004924 9 7 -0.000000314 0.000005312 0.000000694 10 6 0.000000076 -0.000000360 -0.000000076 11 6 0.000000590 -0.000000683 -0.000001948 12 6 -0.000000233 -0.000002080 0.000001319 13 6 0.000000163 -0.000000305 -0.000000372 14 6 0.000000751 0.000001083 -0.000003235 15 6 0.000000424 -0.000001042 -0.000001826 16 6 0.000000413 -0.000001926 -0.000000651 17 6 -0.000000186 0.000001347 -0.000000047 18 6 0.000000507 -0.000000602 -0.000001338 19 6 0.000000061 -0.000002027 -0.000000925 20 6 0.000000074 0.000001414 -0.000000093 21 6 -0.000000845 -0.000003006 0.000003905 22 6 0.000000484 -0.000002399 -0.000001742 23 6 0.000000232 -0.000000226 -0.000000782 24 6 0.000000162 0.000000648 -0.000000830 25 6 -0.000000903 -0.000000951 0.000005395 26 6 0.000000129 0.000000006 -0.000000977 27 6 -0.000000024 0.000002526 -0.000000270 28 6 0.000000037 0.000001167 -0.000000452 29 6 -0.000000160 0.000003782 -0.000000071 30 6 -0.000000080 0.000003065 -0.000000018 31 6 -0.000000334 0.000004369 0.000000414 32 1 0.000000672 -0.000001942 -0.000002527 33 1 -0.000000375 -0.000001695 0.000001677 34 1 -0.000000091 -0.000003349 0.000000881 35 1 0.000000552 0.000002280 -0.000002693 36 1 0.000000740 0.000001332 -0.000003401 37 1 0.000001094 0.000000733 -0.000004622 38 1 -0.000000509 0.000001467 0.000001952 39 1 -0.000000233 0.000002605 0.000000417 40 1 0.000000418 -0.000003288 -0.000001202 41 1 -0.000000102 0.000002685 0.000000122 42 1 -0.000000627 -0.000004548 0.000003257 43 1 0.000000531 -0.000003444 -0.000001634 44 1 -0.000001587 0.000000329 0.000006418 45 1 0.000000377 -0.000001473 -0.000001293 46 1 -0.000000039 0.000003075 -0.000000428 47 1 0.000000101 0.000000652 -0.000000531 48 1 -0.000000284 0.000005232 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006418 RMS 0.000001918 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 0.000000059 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= 1.77D-11 DEPred=-7.14D-12 R=-2.49D+00 Trust test=-2.49D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.87870012D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 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2.10796 A59 2.25091 0.00000 0.00000 0.00000 0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 -0.00000 -0.00000 2.08360 A62 2.13212 0.00000 0.00000 0.00000 0.00000 2.13212 A63 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 -0.00000 0.00000 0.00000 0.00000 2.08334 A65 2.07498 0.00000 0.00000 -0.00000 -0.00000 2.07498 A66 2.00433 0.00000 0.00000 0.00000 0.00000 2.00433 A67 2.12302 -0.00000 0.00000 0.00000 0.00000 2.12302 A68 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A70 2.09924 -0.00000 0.00000 0.00000 0.00000 2.09924 A71 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A73 2.07280 -0.00000 0.00000 0.00000 0.00000 2.07280 A74 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A75 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 0.00000 0.00000 -0.00000 -0.00000 2.10048 A77 2.09199 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13887 D102 0.00939 -0.00000 0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 0.00000 0.00000 -0.00000 -0.00000 -3.13206 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.112889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573141 2.602394 2 9 0 -3.555969 -0.942287 1.735036 3 9 0 -6.925334 -0.954865 -1.503823 4 8 0 -0.782271 0.312698 -1.216021 5 7 0 -2.180295 1.986193 0.808059 6 7 0 1.562389 -1.045274 0.237840 7 7 0 -1.971448 2.726878 -0.301208 8 7 0 -3.793200 3.458418 0.801940 9 7 0 8.655590 0.780369 -1.744313 10 6 0 -1.502350 -0.185895 -0.116561 11 6 0 -0.864619 -1.548202 0.272391 12 6 0 -1.373812 0.812792 1.053189 13 6 0 -2.968283 -0.396081 -0.486351 14 6 0 -0.773465 -2.475639 -0.936042 15 6 0 0.490714 -1.367155 0.889011 16 6 0 -3.929218 -0.766711 0.446873 17 6 0 -3.407845 -0.222463 -1.795839 18 6 0 2.654879 -0.936532 1.066529 19 6 0 -5.260992 -0.960877 0.140611 20 6 0 -4.735420 -0.407282 -2.156527 21 6 0 -3.275440 2.425729 1.441474 22 6 0 2.395062 -1.185952 2.386776 23 6 0 -5.638973 -0.773574 -1.176858 24 6 0 3.951083 -0.572953 0.484808 25 6 0 -2.963694 3.596885 -0.256554 26 6 0 5.120254 -0.544656 1.252211 27 6 0 4.025851 -0.245131 -0.872706 28 6 0 6.330432 -0.196251 0.684971 29 6 0 5.231521 0.103972 -1.451141 30 6 0 6.392608 0.130789 -0.673658 31 6 0 7.641078 0.489351 -1.264472 32 1 0 -1.520551 -1.988213 1.024420 33 1 0 -0.330065 1.111114 1.134396 34 1 0 -1.696969 0.379130 1.994471 35 1 0 -0.096413 -2.052487 -1.673596 36 1 0 -1.753597 -2.609431 -1.390737 37 1 0 -0.395693 -3.450293 -0.632519 38 1 0 -1.018350 1.250878 -1.305902 39 1 0 -2.679188 0.058528 -2.541326 40 1 0 -5.972365 -1.243677 0.900824 41 1 0 -5.069639 -0.271728 -3.174086 42 1 0 -3.644200 1.973883 2.347052 43 1 0 3.069485 -1.163939 3.225227 44 1 0 -3.084432 4.355396 -1.011548 45 1 0 5.089821 -0.802451 2.301324 46 1 0 3.122199 -0.267685 -1.463150 47 1 0 7.229049 -0.178159 1.284238 48 1 0 5.281166 0.356794 -2.500347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720037 4.673648 0.000000 4 O 4.523453 4.239945 6.279074 0.000000 5 N 4.942799 3.365674 6.042352 2.975224 0.000000 6 N 2.557727 5.333835 8.665044 3.074935 4.850012 7 N 5.855478 4.485507 6.288283 2.842409 1.350076 8 N 7.009340 4.504792 5.882505 4.799315 2.183792 9 N 9.330047 12.813883 15.679096 9.464197 11.197545 10 C 3.789003 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122472 6.343442 2.384345 3.809185 12 C 3.545633 2.882191 6.362571 2.397776 1.444774 13 C 4.969484 2.361838 4.123801 2.411107 2.823412 14 C 3.953884 4.150682 6.362438 2.802372 4.992896 15 C 1.743993 4.155950 7.803422 2.978852 4.287865 16 C 5.207840 1.352592 3.580129 3.719357 3.281413 17 C 6.196305 3.606545 3.604776 2.741574 3.628406 18 C 2.534033 6.246724 9.919048 4.310987 5.655796 19 C 6.517456 2.334446 2.339708 4.849886 4.315253 20 C 7.349437 4.101414 2.349807 4.126780 4.587609 21 C 5.786414 3.392404 5.781428 4.212253 1.339309 22 C 1.710950 5.991570 10.102472 5.032052 5.786946 23 C 7.459579 3.584201 1.339588 4.976854 4.849604 24 C 3.972344 7.619404 11.063315 5.107038 6.651880 25 C 6.974143 4.992124 6.161875 4.057717 2.083613 26 C 4.695259 8.698740 12.363664 6.455000 7.739540 27 C 4.961884 8.048003 10.992292 4.852533 6.805882 28 C 6.066075 9.969962 13.456658 7.379929 8.786961 29 C 6.276553 9.405656 12.202992 6.022005 7.973817 30 C 6.749782 10.292108 13.387882 7.197648 8.895655 31 C 8.172933 11.679919 14.639788 8.425340 10.148659 32 H 2.789931 2.396219 6.055699 3.295273 4.034598 33 H 3.242013 3.870876 7.397704 2.523176 2.072585 34 H 3.183075 2.295502 6.430661 3.338914 2.055196 35 H 4.383793 4.981952 6.918652 2.504771 5.178041 36 H 4.821776 3.974717 5.431135 3.084289 5.112390 37 H 3.909458 4.677902 7.044327 3.827534 5.900462 38 H 5.133272 4.527338 6.308481 0.971594 2.521832 39 H 6.389694 4.478577 4.486996 2.327945 3.896559 40 H 6.934939 2.574047 2.602669 5.817252 4.982014 41 H 8.297133 5.180765 2.588447 4.749431 5.413317 42 H 5.647103 2.981005 5.845737 4.862681 2.124070 43 H 2.443399 6.794589 11.059115 6.061449 6.582266 44 H 7.928025 5.985943 6.572194 4.656733 3.121146 45 H 4.425354 8.665445 12.604218 6.935182 7.928491 46 H 4.888334 7.435147 10.071086 3.955098 6.193125 47 H 6.764522 10.821448 14.447253 8.406752 9.666795 48 H 7.096623 9.885396 12.317149 6.198121 8.323094 6 7 8 9 10 6 N 0.000000 7 N 5.196894 0.000000 8 N 7.020241 2.251859 0.000000 9 N 7.587846 10.899789 12.985674 0.000000 10 C 3.202617 2.956078 4.401438 10.332811 0.000000 11 C 2.478809 4.453133 5.824367 10.006184 1.553662 12 C 3.569100 2.419770 3.593870 10.412300 1.543442 13 C 4.633885 3.283418 4.146968 11.750785 1.526396 14 C 2.979959 5.376278 6.881309 10.008095 2.538848 15 C 1.294650 4.923411 6.453345 8.843725 2.525639 16 C 5.502639 4.074022 4.242204 12.867485 2.558221 17 C 5.432872 3.604965 4.521708 12.105156 2.540123 18 C 1.375531 6.057572 7.807901 6.845227 4.386993 19 C 6.824596 4.961436 4.703396 14.151189 3.846314 20 C 6.767748 4.572167 4.958220 13.449892 3.829258 21 C 6.074634 2.197278 1.320427 12.458167 3.520213 22 C 2.308909 6.449955 7.897878 7.754130 4.738843 23 C 7.344031 5.144965 5.023174 14.389971 4.310597 24 C 2.447436 6.825180 8.736501 5.378927 5.500126 25 C 6.502268 1.320401 1.351911 12.047985 4.057653 26 C 3.733360 7.962932 9.781463 4.820109 6.772085 27 C 2.818189 6.717667 8.812394 4.821393 5.579989 28 C 4.863641 8.856548 10.763746 3.501652 7.873693 29 C 4.199519 7.751435 9.888088 3.502530 6.870964 30 C 5.054203 8.765605 10.816709 2.586377 7.920922 31 C 6.446897 9.916403 11.992837 1.159385 9.239910 32 H 3.318487 4.918606 5.905948 10.903430 2.133194 33 H 3.005861 2.713999 4.196864 9.441312 2.149738 34 H 3.967126 3.295058 3.911308 11.014308 2.193989 35 H 2.723911 5.314277 7.082697 9.199329 2.808057 36 H 4.011809 5.450755 6.766580 10.952943 2.749578 37 H 3.221138 6.383590 7.831412 10.052876 3.485283 38 H 3.783605 2.023952 4.125049 9.695293 1.926942 39 H 5.189713 3.555153 4.896704 11.385670 2.706322 40 H 7.566467 5.763465 5.183458 15.002353 4.704786 41 H 7.498226 5.181105 5.599292 13.839547 4.699082 42 H 6.377511 3.221551 2.147887 13.017242 3.914276 43 H 3.348119 7.279094 8.621772 7.725363 5.746807 44 H 7.233335 2.096517 2.143750 12.294140 4.891554 45 H 4.093863 8.312091 9.965502 5.620250 7.048619 46 H 2.435369 6.021856 8.175404 5.638785 4.817307 47 H 5.827339 9.777629 11.616681 3.482228 8.843055 48 H 4.826258 7.940650 10.142450 3.483926 7.210620 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056798 0.000000 15 C 1.499975 2.873253 3.846982 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845994 4.482390 17 C 3.535981 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392114 5.858624 4.258249 2.213720 19 C 4.437389 4.369081 2.443070 4.857118 5.814404 20 C 4.710036 4.805337 2.431539 4.633009 6.124470 21 C 4.792801 2.523592 3.431248 5.994653 5.373556 22 C 3.902226 4.469659 6.135490 4.769065 2.429543 23 C 5.049240 5.067668 2.784220 5.160250 6.495630 24 C 4.918050 5.531533 6.989425 5.287758 3.573275 25 C 5.581919 3.463282 3.999576 6.491098 6.155237 26 C 6.147020 6.637407 8.274607 6.576707 4.716043 27 C 5.189021 5.829634 7.006424 5.292694 4.106066 28 C 7.332581 7.778762 9.374329 7.634700 5.959443 29 C 6.546996 7.099614 8.271497 6.555881 5.487785 30 C 7.508752 7.985262 9.377578 7.629870 6.286344 31 C 8.880340 9.313668 10.674643 8.927685 7.694921 32 H 1.090598 2.804994 2.629304 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165106 2.622157 34 H 2.715322 1.085590 2.893384 4.194100 3.009570 35 H 2.152047 4.156552 3.521487 1.086941 2.716864 36 H 2.163905 4.222395 2.681845 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217063 2.425610 2.680742 3.752825 3.734838 39 H 3.713657 3.897879 2.124422 3.553972 4.883448 40 H 5.155263 5.039739 3.415726 5.649812 6.464269 41 H 5.584781 5.718843 3.413953 5.321952 6.973251 42 H 4.943215 2.859524 3.755232 6.230416 5.512344 43 H 4.933971 5.326172 7.128819 5.814205 3.485579 44 H 6.436500 4.442904 4.781825 7.211747 7.010091 45 H 6.334672 6.778304 8.536353 6.903494 4.844101 46 H 4.532829 5.264362 6.169651 4.508780 3.696784 47 H 8.270932 8.662828 10.352201 8.616745 6.853837 48 H 7.006266 7.558061 8.525047 6.865004 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615372 6.742379 0.000000 19 C 1.380261 2.780153 7.969876 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407100 4.184573 6.827449 4.135669 4.806569 22 C 6.628387 7.217778 1.368491 7.981923 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882774 7.712199 1.466539 9.226662 9.080718 25 C 4.524160 4.141750 7.339671 5.119425 4.773077 26 C 9.087950 9.062168 2.503222 10.448884 10.429414 27 C 8.080623 7.490830 2.473507 9.369342 8.856318 28 C 10.278256 10.049336 3.768726 11.629364 11.426799 29 C 9.395727 8.652400 3.749720 10.665853 10.004942 30 C 10.421190 9.870814 4.258879 11.732910 11.239281 31 C 11.763424 11.084572 5.685850 13.059128 12.440957 32 H 2.761757 3.825390 4.306044 3.978371 4.790944 33 H 4.117380 4.453923 3.620408 5.440110 5.704634 34 H 2.948041 4.201841 4.640110 4.234935 5.203981 35 H 4.565085 3.785434 4.040204 5.581741 4.945736 36 H 3.392013 2.932279 5.317086 4.167083 3.785123 37 H 4.566454 4.565661 4.302528 5.519607 5.515047 38 H 3.951714 2.849642 4.889356 4.998427 4.158084 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146630 3.858968 8.634300 1.078866 3.402497 41 H 3.828435 2.159525 8.837021 3.390982 1.079585 42 H 3.347054 4.695035 7.056108 4.011884 5.209888 43 H 7.540483 8.249442 2.209884 8.885547 9.510644 44 H 5.392276 4.655803 8.078527 5.858979 5.169124 45 H 9.207787 9.451639 2.733431 10.575118 10.796479 46 H 7.322547 6.538670 2.658011 8.563321 7.889387 47 H 11.205111 11.073950 4.641720 12.566689 12.451501 48 H 9.735479 8.736749 4.614400 10.947512 10.051568 21 22 23 24 25 21 C 0.000000 22 C 6.789141 0.000000 23 C 4.762089 8.798594 0.000000 24 C 7.882254 2.532677 9.735017 0.000000 25 C 2.086167 7.653692 5.206245 8.108717 0.000000 26 C 8.907676 3.020790 11.032395 1.398810 9.207548 27 C 8.111583 3.764152 9.684037 1.398536 7.999654 28 C 9.985983 4.400317 12.127092 2.417286 10.082417 29 C 9.280418 4.943583 10.909306 2.417778 8.988271 30 C 10.159315 5.203887 12.076010 2.792551 9.986400 31 C 11.412365 6.607491 13.340255 4.219542 11.096569 32 H 4.768275 4.222756 4.825180 5.677404 5.909050 33 H 3.240022 3.777736 6.089207 4.646103 3.879407 34 H 2.643094 4.398648 5.188974 5.923346 4.126216 35 H 6.313817 4.841999 5.709845 4.819747 6.491896 36 H 5.974132 5.788547 4.302587 6.341001 6.424100 37 H 6.864548 4.693794 5.912116 5.331226 7.509907 38 H 3.744704 5.587970 5.046307 5.588226 3.223235 39 H 4.671387 7.182127 3.363702 7.315514 4.221504 40 H 4.585875 8.498543 2.156134 9.954786 5.815726 41 H 5.639044 9.353115 2.136565 9.739182 5.283291 42 H 1.077135 6.816072 4.893422 8.224515 3.142609 43 H 7.505036 1.076257 9.765653 2.938771 8.437268 44 H 3.126886 8.501765 5.732306 8.719298 1.077002 45 H 9.007668 2.723252 11.278546 2.156183 9.526594 46 H 7.524700 4.024162 8.780433 2.138874 7.309505 47 H 10.823551 5.059513 13.114782 3.397059 10.978023 48 H 9.645411 5.881636 11.057974 3.397750 9.138409 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697494 4.984162 6.802456 6.215350 7.030251 34 H 6.919455 6.431258 8.153835 7.742863 8.521845 35 H 6.168267 4.571764 7.093152 5.752103 6.919102 36 H 7.648418 6.265804 8.688126 7.493870 8.624597 37 H 6.513111 5.466334 7.587182 6.705854 7.675081 38 H 6.888421 5.279173 7.749991 6.355893 7.521744 39 H 8.694024 6.916217 9.573253 7.985605 9.262337 40 H 11.120176 10.203276 12.349191 11.527141 12.540364 41 H 11.113078 9.382164 12.035765 10.451009 11.738708 42 H 9.184627 8.609330 10.342403 9.833681 10.642331 43 H 2.912380 4.307192 4.245362 5.305697 5.284011 44 H 9.820997 8.469961 10.594117 9.350022 10.381510 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347472 3.321923 0.000000 34 H 9.891005 2.564456 1.773120 0.000000 35 H 8.154575 3.051489 4.236482 4.682868 0.000000 36 H 9.893347 2.504636 4.716481 4.516009 1.771004 37 H 8.972728 2.479603 4.892109 4.822746 1.768408 38 H 8.692947 4.021730 2.539355 3.480364 3.449259 39 H 10.407874 4.271549 4.487454 4.651989 3.446748 40 H 13.893082 4.515336 6.118427 4.701976 6.465959 41 H 12.875876 5.759322 6.552772 6.205844 5.491406 42 H 11.941711 4.685877 3.632960 2.541508 6.705525 43 H 6.617419 5.156686 4.593951 5.158963 5.900076 44 H 11.403807 6.843410 4.766233 5.174157 7.101234 45 H 4.570839 6.836193 5.865034 6.895710 6.652790 46 H 4.586158 5.541060 4.535026 5.966397 3.686363 47 H 2.666694 8.938641 7.669739 8.971555 8.119377 48 H 2.667235 8.011641 6.728022 8.300498 5.950338 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930620 4.789797 0.000000 39 H 3.049357 4.601056 2.388797 0.000000 40 H 4.991447 6.190281 5.969482 4.938538 0.000000 41 H 4.431853 6.197467 4.713956 2.494736 4.285381 42 H 6.209043 6.989445 4.556523 5.338172 4.226656 43 H 6.830717 5.667193 6.562993 8.233760 9.336180 44 H 7.100966 8.264487 3.740771 4.579030 6.583840 45 H 7.983037 6.760871 7.384985 9.195110 11.159214 46 H 5.409474 4.816067 4.413038 5.909735 9.447329 47 H 9.682691 8.515722 8.761882 10.623753 13.249894 48 H 7.714767 7.085861 6.473793 7.966046 11.864714 41 42 43 44 45 41 H 0.000000 42 H 6.128426 0.000000 43 H 10.391948 7.462620 0.000000 44 H 5.479771 4.155134 9.288919 0.000000 45 H 11.553199 9.164784 2.250784 10.217481 0.000000 46 H 8.368603 8.082477 4.773566 7.752360 4.281213 47 H 13.082168 11.135009 4.694803 11.497462 2.449592 48 H 10.391734 10.284670 6.323477 9.390877 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897531 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1206202035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0807976199 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1610 986. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000611 -0.000003306 -0.000002091 2 9 0.000000292 -0.000003588 -0.000001057 3 9 0.000000213 -0.000000246 -0.000000793 4 8 -0.000000241 0.000001497 0.000000638 5 7 -0.000000677 -0.000001857 0.000003148 6 7 0.000000346 0.000000216 -0.000001410 7 7 -0.000000989 -0.000000517 0.000004021 8 7 -0.000000931 -0.000002366 0.000005321 9 7 -0.000000449 0.000005365 0.000000756 10 6 -0.000000030 -0.000000318 -0.000000032 11 6 0.000000473 -0.000000670 -0.000001938 12 6 -0.000000230 -0.000001773 0.000001405 13 6 -0.000000017 -0.000000333 -0.000000185 14 6 0.000000736 0.000000973 -0.000003265 15 6 0.000000554 -0.000001132 -0.000001760 16 6 0.000000162 -0.000001954 -0.000000690 17 6 0.000000022 0.000001327 0.000000084 18 6 0.000000201 -0.000000548 -0.000001281 19 6 0.000000471 -0.000001934 -0.000000853 20 6 -0.000000070 0.000001373 -0.000000185 21 6 -0.000000781 -0.000003296 0.000003576 22 6 0.000000562 -0.000002625 -0.000001596 23 6 0.000000120 -0.000000290 -0.000000551 24 6 0.000000202 0.000000656 -0.000000888 25 6 -0.000001437 -0.000000499 0.000005224 26 6 0.000000309 -0.000000026 -0.000000877 27 6 0.000000031 0.000002611 -0.000000580 28 6 0.000000070 0.000001183 -0.000000528 29 6 -0.000000123 0.000003765 0.000000061 30 6 -0.000000116 0.000003118 -0.000000083 31 6 -0.000000289 0.000004262 0.000000405 32 1 0.000000706 -0.000001938 -0.000002536 33 1 -0.000000322 -0.000001683 0.000001725 34 1 -0.000000027 -0.000003356 0.000000672 35 1 0.000000578 0.000002304 -0.000002717 36 1 0.000000788 0.000001340 -0.000003367 37 1 0.000001092 0.000000752 -0.000004632 38 1 -0.000000538 0.000001433 0.000001920 39 1 -0.000000164 0.000002631 0.000000351 40 1 0.000000447 -0.000003252 -0.000001272 41 1 -0.000000144 0.000002697 0.000000003 42 1 -0.000000545 -0.000004462 0.000002989 43 1 0.000000552 -0.000003443 -0.000001657 44 1 -0.000001551 0.000000396 0.000006319 45 1 0.000000358 -0.000001490 -0.000001236 46 1 -0.000000014 0.000003091 -0.000000389 47 1 0.000000096 0.000000650 -0.000000511 48 1 -0.000000306 0.000005262 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006319 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000048 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= -5.91D-12 DEPred=-1.11D-11 R= 5.31D-01 Trust test= 5.31D-01 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.82154832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850067D-03 Skip linear search -- no minimum in search direction. 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 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92979 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88990 0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 -0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 -0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 -0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92432 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 -0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 0.00000 0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 0.00000 0.00000 2.10093 A80 2.09160 -0.00000 0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 -0.00000 0.00000 -0.00000 -0.00000 0.00555 D2 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D5 -2.88293 -0.00000 0.00000 -0.00001 -0.00001 -2.88294 D6 -0.80603 -0.00000 0.00000 -0.00001 -0.00001 -0.80604 D7 1.31714 -0.00000 0.00000 -0.00001 -0.00001 1.31713 D8 3.02620 0.00000 0.00000 0.00001 0.00001 3.02621 D9 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D10 -1.01322 0.00000 0.00000 0.00001 0.00001 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0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13206 -0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.377703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573184 2.602387 2 9 0 -3.555964 -0.942250 1.735048 3 9 0 -6.925347 -0.954849 -1.503791 4 8 0 -0.782274 0.312670 -1.216045 5 7 0 -2.180269 1.986192 0.808034 6 7 0 1.562382 -1.045280 0.237840 7 7 0 -1.971437 2.726860 -0.301247 8 7 0 -3.793154 3.458439 0.801933 9 7 0 8.655571 0.780440 -1.744286 10 6 0 -1.502347 -0.185907 -0.116574 11 6 0 -0.864624 -1.548216 0.272386 12 6 0 -1.373791 0.812789 1.053166 13 6 0 -2.968286 -0.396086 -0.486351 14 6 0 -0.773474 -2.475661 -0.936042 15 6 0 0.490709 -1.367174 0.889007 16 6 0 -3.929218 -0.766691 0.446885 17 6 0 -3.407853 -0.222486 -1.795840 18 6 0 2.654872 -0.936550 1.066530 19 6 0 -5.260996 -0.960848 0.140634 20 6 0 -4.735432 -0.407299 -2.156517 21 6 0 -3.275395 2.425749 1.441467 22 6 0 2.395058 -1.185992 2.386774 23 6 0 -5.638982 -0.773565 -1.176837 24 6 0 3.951075 -0.572954 0.484814 25 6 0 -2.963669 3.596882 -0.256582 26 6 0 5.120250 -0.544685 1.252212 27 6 0 4.025836 -0.245088 -0.872690 28 6 0 6.330426 -0.196262 0.684978 29 6 0 5.231504 0.104033 -1.451120 30 6 0 6.392595 0.130823 -0.673641 31 6 0 7.641061 0.489404 -1.264450 32 1 0 -1.520560 -1.988219 1.024416 33 1 0 -0.330042 1.111103 1.134360 34 1 0 -1.696942 0.379136 1.994455 35 1 0 -0.096418 -2.052518 -1.673596 36 1 0 -1.753606 -2.609448 -1.390738 37 1 0 -0.395710 -3.450316 -0.632513 38 1 0 -1.018353 1.250850 -1.305935 39 1 0 -2.679197 0.058486 -2.541336 40 1 0 -5.972368 -1.243629 0.900855 41 1 0 -5.069655 -0.271760 -3.174077 42 1 0 -3.644142 1.973919 2.347058 43 1 0 3.069482 -1.163988 3.225224 44 1 0 -3.084413 4.355385 -1.011583 45 1 0 5.089822 -0.802517 2.301316 46 1 0 3.122181 -0.267621 -1.463130 47 1 0 7.229046 -0.178192 1.284240 48 1 0 5.281144 0.356891 -2.500317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720031 4.673647 0.000000 4 O 4.523473 4.239945 6.279072 0.000000 5 N 4.942818 3.365660 6.042352 2.975224 0.000000 6 N 2.557727 5.333827 8.665045 3.074935 4.849988 7 N 5.855505 4.485487 6.288268 2.842406 1.350076 8 N 7.009354 4.504779 5.882526 4.799322 2.183792 9 N 9.330047 12.813860 15.679097 9.464183 11.197482 10 C 3.789015 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122480 6.343442 2.384346 3.809184 12 C 3.545652 2.882187 6.362573 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411107 2.823411 14 C 3.953875 4.150701 6.362448 2.802369 4.992895 15 C 1.743993 4.155948 7.803421 2.978860 4.287860 16 C 5.207839 1.352592 3.580129 3.719357 3.281405 17 C 6.196308 3.606545 3.604776 2.741573 3.628413 18 C 2.534032 6.246714 9.919047 4.310994 5.655779 19 C 6.517451 2.334446 2.339708 4.849884 4.315246 20 C 7.349436 4.101414 2.349807 4.126778 4.587616 21 C 5.786424 3.392393 5.781448 4.212259 1.339309 22 C 1.710950 5.991563 10.102469 5.032070 5.786950 23 C 7.459575 3.584201 1.339588 4.976852 4.849605 24 C 3.972344 7.619389 11.063315 5.107038 6.651848 25 C 6.974166 4.992106 6.161872 4.057721 2.083613 26 C 4.695259 8.698728 12.363664 6.455009 7.739523 27 C 4.961883 8.047983 10.992291 4.852516 6.805820 28 C 6.066075 9.969947 13.456659 7.379932 8.786932 29 C 6.276552 9.405634 12.202992 6.021985 7.973749 30 C 6.749781 10.292088 13.387882 7.197639 8.895602 31 C 8.172932 11.679897 14.639788 8.425328 10.148600 32 H 2.789927 2.396230 6.055692 3.295273 4.034598 33 H 3.242044 3.870873 7.397706 2.523175 2.072586 34 H 3.183083 2.295499 6.430665 3.338913 2.055196 35 H 4.383785 4.981968 6.918669 2.504769 5.178040 36 H 4.821768 3.974743 5.431149 3.084280 5.112392 37 H 3.909440 4.677920 7.044334 3.827533 5.900461 38 H 5.133299 4.527332 6.308473 0.971594 2.521833 39 H 6.389699 4.478577 4.486996 2.327944 3.896570 40 H 6.934933 2.574046 2.602669 5.817251 4.982005 41 H 8.297132 5.180765 2.588447 4.749430 5.413326 42 H 5.647104 2.981002 5.845769 4.862688 2.124069 43 H 2.443400 6.794580 11.059110 6.061469 6.582274 44 H 7.928051 5.985923 6.572185 4.656736 3.121146 45 H 4.425355 8.665437 12.604219 6.935199 7.928494 46 H 4.888332 7.435125 10.071085 3.955067 6.193047 47 H 6.764523 10.821434 14.447254 8.406760 9.666775 48 H 7.096622 9.885371 12.317148 6.198092 8.323010 6 7 8 9 10 6 N 0.000000 7 N 5.196877 0.000000 8 N 7.020218 2.251859 0.000000 9 N 7.587846 10.899734 12.985594 0.000000 10 C 3.202608 2.956072 4.401444 10.332791 0.000000 11 C 2.478810 4.453130 5.824371 10.006184 1.553662 12 C 3.569074 2.419770 3.593870 10.412247 1.543442 13 C 4.633881 3.283407 4.146981 11.750772 1.526396 14 C 2.979968 5.376272 6.881320 10.008114 2.538849 15 C 1.294650 4.923412 6.453341 8.843724 2.525640 16 C 5.502635 4.074004 4.242205 12.867469 2.558222 17 C 5.432871 3.604961 4.521736 12.105153 2.540123 18 C 1.375531 6.057567 7.807879 6.845226 4.386989 19 C 6.824593 4.961416 4.703401 14.151178 3.846314 20 C 6.767749 4.572160 4.958251 13.449893 3.829258 21 C 6.074607 2.197277 1.320427 12.458090 3.520219 22 C 2.308910 6.449973 7.897875 7.754129 4.738849 23 C 7.344031 5.144951 5.023194 14.389968 4.310597 24 C 2.447436 6.825160 8.736462 5.378926 5.500117 25 C 6.502251 1.320401 1.351911 12.047919 4.057654 26 C 3.733359 7.962931 9.781437 4.820109 6.772082 27 C 2.818189 6.717612 8.812326 4.821393 5.579967 28 C 4.863641 8.856534 10.763707 3.501652 7.873686 29 C 4.199519 7.751373 9.888009 3.502529 6.870941 30 C 5.054203 8.765564 10.816645 2.586377 7.920906 31 C 6.446896 9.916354 11.992764 1.159385 9.239891 32 H 3.318489 4.918602 5.905952 10.903432 2.133194 33 H 3.005828 2.714004 4.196861 9.441248 2.149738 34 H 3.967096 3.295058 3.911307 11.014252 2.193988 35 H 2.723919 5.314272 7.082708 9.199345 2.808058 36 H 4.011816 5.450745 6.766596 10.952959 2.749577 37 H 3.221154 6.383585 7.831421 10.052911 3.485284 38 H 3.783603 2.023950 4.125055 9.695269 1.926941 39 H 5.189712 3.555157 4.896737 11.385670 2.706321 40 H 7.566465 5.763443 5.183455 15.002340 4.704787 41 H 7.498228 5.181102 5.599330 13.839554 4.699082 42 H 6.377481 3.221550 2.147886 13.017159 3.914284 43 H 3.348119 7.279118 8.621771 7.725362 5.746815 44 H 7.233322 2.096517 2.143750 12.294076 4.891555 45 H 4.093861 8.312112 9.965498 5.620250 7.048624 46 H 2.435370 6.021779 8.175322 5.638784 4.817276 47 H 5.827338 9.777626 11.616651 3.482228 8.843052 48 H 4.826259 7.940566 10.142353 3.483925 7.210590 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056804 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167486 3.064725 1.389845 3.846009 4.482389 17 C 3.535977 3.650484 1.392163 3.571554 4.870061 18 C 3.659461 4.392094 5.858622 4.258253 2.213720 19 C 4.437392 4.369080 2.443070 4.857133 5.814402 20 C 4.710033 4.805341 2.431540 4.633010 6.124469 21 C 4.792804 2.523592 3.431261 5.994662 5.373548 22 C 3.902226 4.469660 6.135492 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160260 6.495629 24 C 4.918050 5.531501 6.989420 5.287768 3.573275 25 C 5.581920 3.463282 3.999576 6.491101 6.155238 26 C 6.147020 6.637389 8.274605 6.576709 4.716043 27 C 5.189021 5.829580 7.006411 5.292717 4.106066 28 C 7.332581 7.778734 9.374325 7.634707 5.959442 29 C 6.546997 7.099556 8.271483 6.555904 5.487785 30 C 7.508752 7.985217 9.377568 7.629886 6.286344 31 C 8.880340 9.313618 10.674632 8.927702 7.694921 32 H 1.090598 2.804997 2.629300 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165102 2.622153 34 H 2.715319 1.085590 2.893386 4.194099 3.009556 35 H 2.152047 4.156548 3.521497 1.086941 2.716863 36 H 2.163905 4.222396 2.681853 1.088718 3.431826 37 H 2.157940 4.687453 3.995977 1.088480 2.727680 38 H 3.217064 2.425612 2.680737 3.752821 3.734848 39 H 3.713650 3.897884 2.124422 3.553962 4.883448 40 H 5.155268 5.039738 3.415726 5.649831 6.464268 41 H 5.584777 5.718849 3.413953 5.321950 6.973251 42 H 4.943219 2.859523 3.755251 6.230428 5.512333 43 H 4.933971 5.326177 7.128822 5.814201 3.485580 44 H 6.436501 4.442905 4.781822 7.211749 7.010094 45 H 6.334671 6.778303 8.536356 6.903488 4.844099 46 H 4.532830 5.264294 6.169634 4.508812 3.696784 47 H 8.270931 8.662808 10.352200 8.616748 6.853836 48 H 7.006267 7.557992 8.525029 6.865035 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615366 6.742380 0.000000 19 C 1.380260 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407104 4.184597 6.827423 4.135677 4.806596 22 C 6.628383 7.217782 1.368491 7.981917 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882766 7.712200 1.466539 9.226656 9.080720 25 C 4.524149 4.141762 7.339662 5.119414 4.773087 26 C 9.087943 9.062172 2.503222 10.448879 10.429418 27 C 8.080609 7.490825 2.473507 9.369333 8.856316 28 C 10.278247 10.049339 3.768726 11.629358 11.426803 29 C 9.395712 8.652394 3.749720 10.665843 10.004941 30 C 10.421177 9.870812 4.258879 11.732901 11.239282 31 C 11.763410 11.084569 5.685850 13.059119 12.440958 32 H 2.761758 3.825380 4.306044 3.978370 4.790934 33 H 4.117379 4.453926 3.620386 5.440109 5.704637 34 H 2.948042 4.201845 4.640082 4.234937 5.203986 35 H 4.565101 3.785441 4.040207 5.581760 4.945746 36 H 3.392035 2.932273 5.317090 4.167105 3.785123 37 H 4.566467 4.565656 4.302537 5.519620 5.515045 38 H 3.951707 2.849638 4.889365 4.998419 4.158079 39 H 3.342594 1.079652 6.516064 3.859752 2.143161 40 H 2.146629 3.858968 8.634293 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347069 4.695064 7.056073 4.011905 5.209923 43 H 7.540479 8.249447 2.209884 8.885540 9.510646 44 H 5.392262 4.655811 8.078522 5.858963 5.169129 45 H 9.207784 9.451646 2.733430 10.575115 10.796485 46 H 7.322531 6.538660 2.658011 8.563310 7.889383 47 H 11.205104 11.073954 4.641720 12.566683 12.451507 48 H 9.735461 8.736740 4.614400 10.947501 10.051565 21 22 23 24 25 21 C 0.000000 22 C 6.789132 0.000000 23 C 4.762108 8.798592 0.000000 24 C 7.882212 2.532677 9.735015 0.000000 25 C 2.086167 7.653703 5.206244 8.108692 0.000000 26 C 8.907645 3.020790 11.032395 1.398810 9.207539 27 C 8.111515 3.764152 9.684034 1.398536 7.999594 28 C 9.985940 4.400317 12.127092 2.417286 10.082394 29 C 9.280342 4.943583 10.909302 2.417778 8.988202 30 C 10.159251 5.203886 12.076008 2.792551 9.986349 31 C 11.412293 6.607490 13.340252 4.219541 11.096509 32 H 4.768280 4.222754 4.825174 5.677405 5.909050 33 H 3.240018 3.777745 6.089208 4.646065 3.879408 34 H 2.643092 4.398637 5.188978 5.923308 4.126215 35 H 6.313825 4.841996 5.709861 4.819755 6.491901 36 H 5.974148 5.788544 4.302600 6.341009 6.424103 37 H 6.864555 4.693788 5.912122 5.331245 7.509909 38 H 3.744709 5.587994 5.046299 5.588225 3.223238 39 H 4.671414 7.182134 3.363702 7.315518 4.221525 40 H 4.585876 8.498535 2.156133 9.954778 5.815709 41 H 5.639075 9.353118 2.136565 9.739187 5.283308 42 H 1.077135 6.816052 4.893453 8.224466 3.142609 43 H 7.505029 1.076257 9.765650 2.938771 8.437284 44 H 3.126887 8.501781 5.732299 8.719279 1.077002 45 H 9.007657 2.723253 11.278547 2.156183 9.526608 46 H 7.524620 4.024161 8.780428 2.138874 7.309426 47 H 10.823516 5.059513 13.114782 3.397059 10.978012 48 H 9.645320 5.881635 11.057969 3.397750 9.138317 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115556 8.060043 7.489737 8.366107 33 H 5.697473 4.984093 6.802424 6.215278 7.030196 34 H 6.919427 6.431203 8.153799 7.742804 8.521795 35 H 6.168268 4.571786 7.093156 5.752126 6.919116 36 H 7.648420 6.265822 8.688132 7.493890 8.624610 37 H 6.513117 5.466374 7.587196 6.705897 7.675111 38 H 6.888433 5.279146 7.749995 6.355862 7.521729 39 H 8.694032 6.916213 9.573259 7.985602 9.262339 40 H 11.120168 10.203266 12.349182 11.527129 12.540353 41 H 11.113086 9.382167 12.035773 10.451013 11.738714 42 H 9.184586 8.609259 10.342350 9.833601 10.642261 43 H 2.912381 4.307191 4.245362 5.305695 5.284010 44 H 9.820995 8.469905 10.594102 9.349955 10.381464 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347412 3.321930 0.000000 34 H 9.890951 2.564460 1.773120 0.000000 35 H 8.154591 3.051489 4.236472 4.682864 0.000000 36 H 9.893362 2.504637 4.716477 4.516013 1.771004 37 H 8.972761 2.479603 4.892105 4.822744 1.768409 38 H 8.692927 4.021730 2.539359 3.480365 3.449257 39 H 10.407875 4.271537 4.487458 4.651993 3.446746 40 H 13.893070 4.515338 6.118425 4.701977 6.465979 41 H 12.875883 5.759310 6.552776 6.205850 5.491414 42 H 11.941633 4.685885 3.632954 2.541506 6.705535 43 H 6.617418 5.156684 4.593965 5.158955 5.900071 44 H 11.403751 6.843408 4.766235 5.174156 7.101239 45 H 4.570839 6.836191 5.865036 6.895696 6.652783 46 H 4.586158 5.541063 4.534939 5.966333 3.686398 47 H 2.666694 8.938641 7.669716 8.971526 8.119378 48 H 2.667234 8.011645 6.727935 8.300431 5.950369 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930609 4.789795 0.000000 39 H 3.049338 4.601044 2.388796 0.000000 40 H 4.991474 6.190298 5.969473 4.938538 0.000000 41 H 4.431846 6.197461 4.713951 2.494737 4.285381 42 H 6.209066 6.989455 4.556529 5.338202 4.226671 43 H 6.830713 5.667185 6.563021 8.233770 9.336170 44 H 7.100965 8.264489 3.740773 4.579049 6.583818 45 H 7.983031 6.760862 7.385011 9.195122 11.159207 46 H 5.409500 4.816121 4.412990 5.909726 9.447318 47 H 9.682694 8.515729 8.761892 10.623762 13.249885 48 H 7.714794 7.085915 6.473745 7.966038 11.864702 41 42 43 44 45 41 H 0.000000 42 H 6.128465 0.000000 43 H 10.391952 7.462599 0.000000 44 H 5.479784 4.155135 9.288941 0.000000 45 H 11.553208 9.164760 2.250787 10.217503 0.000000 46 H 8.368603 8.082398 4.773564 7.752283 4.281213 47 H 13.082178 11.134962 4.694804 11.497458 2.449593 48 H 10.391736 10.284579 6.323475 9.390784 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212564521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814338784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2316 2229. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2783 2559. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000701 -0.000003441 -0.000002062 2 9 0.000000479 -0.000003632 -0.000000879 3 9 0.000000194 -0.000000255 -0.000000794 4 8 -0.000000166 0.000001319 0.000000603 5 7 -0.000000689 -0.000001873 0.000002928 6 7 0.000000292 0.000000158 -0.000001421 7 7 -0.000000917 0.000000024 0.000004089 8 7 -0.000001387 -0.000002483 0.000005018 9 7 -0.000000323 0.000005308 0.000000701 10 6 0.000000060 -0.000000372 -0.000000021 11 6 0.000000526 -0.000000678 -0.000001986 12 6 -0.000000278 -0.000002100 0.000001279 13 6 0.000000162 -0.000000332 -0.000000265 14 6 0.000000764 0.000001112 -0.000003233 15 6 0.000000395 -0.000000994 -0.000001823 16 6 0.000000315 -0.000001935 -0.000000752 17 6 -0.000000140 0.000001349 -0.000000044 18 6 0.000000482 -0.000000637 -0.000001330 19 6 0.000000129 -0.000002008 -0.000000951 20 6 0.000000029 0.000001415 -0.000000129 21 6 -0.000000751 -0.000002912 0.000003817 22 6 0.000000429 -0.000002391 -0.000001651 23 6 0.000000202 -0.000000265 -0.000000631 24 6 0.000000166 0.000000654 -0.000000892 25 6 -0.000001092 -0.000000761 0.000005333 26 6 0.000000153 -0.000000008 -0.000000918 27 6 -0.000000032 0.000002525 -0.000000294 28 6 0.000000102 0.000001193 -0.000000503 29 6 -0.000000139 0.000003785 -0.000000063 30 6 -0.000000078 0.000003064 -0.000000012 31 6 -0.000000341 0.000004373 0.000000413 32 1 0.000000683 -0.000001932 -0.000002533 33 1 -0.000000358 -0.000001699 0.000001678 34 1 -0.000000062 -0.000003312 0.000000826 35 1 0.000000547 0.000002265 -0.000002684 36 1 0.000000748 0.000001331 -0.000003398 37 1 0.000001095 0.000000730 -0.000004621 38 1 -0.000000523 0.000001509 0.000001945 39 1 -0.000000223 0.000002613 0.000000392 40 1 0.000000436 -0.000003277 -0.000001232 41 1 -0.000000106 0.000002690 0.000000085 42 1 -0.000000564 -0.000004496 0.000003146 43 1 0.000000525 -0.000003442 -0.000001640 44 1 -0.000001572 0.000000331 0.000006394 45 1 0.000000371 -0.000001471 -0.000001279 46 1 -0.000000043 0.000003072 -0.000000424 47 1 0.000000090 0.000000652 -0.000000522 48 1 -0.000000293 0.000005233 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006394 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000048 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= 1.50D-11 DEPred=-1.38D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.06509501D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.456675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573141 2.602395 2 9 0 -3.555969 -0.942286 1.735037 3 9 0 -6.925333 -0.954865 -1.503823 4 8 0 -0.782271 0.312698 -1.216021 5 7 0 -2.180295 1.986194 0.808059 6 7 0 1.562389 -1.045274 0.237840 7 7 0 -1.971446 2.726880 -0.301207 8 7 0 -3.793202 3.458417 0.801938 9 7 0 8.655590 0.780369 -1.744314 10 6 0 -1.502350 -0.185894 -0.116561 11 6 0 -0.864619 -1.548202 0.272392 12 6 0 -1.373812 0.812793 1.053189 13 6 0 -2.968283 -0.396081 -0.486351 14 6 0 -0.773465 -2.475639 -0.936041 15 6 0 0.490714 -1.367155 0.889011 16 6 0 -3.929218 -0.766711 0.446873 17 6 0 -3.407845 -0.222463 -1.795839 18 6 0 2.654879 -0.936533 1.066529 19 6 0 -5.260992 -0.960877 0.140611 20 6 0 -4.735420 -0.407282 -2.156527 21 6 0 -3.275442 2.425728 1.441472 22 6 0 2.395063 -1.185952 2.386777 23 6 0 -5.638972 -0.773574 -1.176858 24 6 0 3.951083 -0.572953 0.484808 25 6 0 -2.963693 3.596885 -0.256554 26 6 0 5.120255 -0.544657 1.252210 27 6 0 4.025851 -0.245130 -0.872706 28 6 0 6.330433 -0.196252 0.684971 29 6 0 5.231521 0.103974 -1.451141 30 6 0 6.392608 0.130789 -0.673658 31 6 0 7.641077 0.489351 -1.264473 32 1 0 -1.520551 -1.988212 1.024420 33 1 0 -0.330065 1.111114 1.134397 34 1 0 -1.696969 0.379130 1.994472 35 1 0 -0.096413 -2.052488 -1.673595 36 1 0 -1.753597 -2.609431 -1.390736 37 1 0 -0.395693 -3.450293 -0.632518 38 1 0 -1.018349 1.250878 -1.305901 39 1 0 -2.679188 0.058529 -2.541326 40 1 0 -5.972365 -1.243677 0.900824 41 1 0 -5.069638 -0.271728 -3.174086 42 1 0 -3.644203 1.973881 2.347050 43 1 0 3.069485 -1.163939 3.225227 44 1 0 -3.084430 4.355396 -1.011549 45 1 0 5.089822 -0.802453 2.301324 46 1 0 3.122198 -0.267683 -1.463150 47 1 0 7.229050 -0.178161 1.284236 48 1 0 5.281165 0.356797 -2.500347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720037 4.673648 0.000000 4 O 4.523453 4.239945 6.279074 0.000000 5 N 4.942799 3.365674 6.042352 2.975224 0.000000 6 N 2.557727 5.333835 8.665044 3.074935 4.850012 7 N 5.855477 4.485508 6.288285 2.842410 1.350076 8 N 7.009341 4.504791 5.882503 4.799314 2.183792 9 N 9.330047 12.813883 15.679096 9.464197 11.197545 10 C 3.789003 2.866687 5.650183 1.405675 2.456114 11 C 2.830616 3.122472 6.343441 2.384345 3.809185 12 C 3.545634 2.882191 6.362571 2.397776 1.444774 13 C 4.969484 2.361838 4.123801 2.411107 2.823412 14 C 3.953884 4.150682 6.362438 2.802372 4.992895 15 C 1.743993 4.155950 7.803422 2.978851 4.287865 16 C 5.207841 1.352592 3.580129 3.719357 3.281413 17 C 6.196306 3.606545 3.604776 2.741574 3.628406 18 C 2.534033 6.246725 9.919048 4.310987 5.655797 19 C 6.517456 2.334446 2.339707 4.849886 4.315253 20 C 7.349437 4.101414 2.349807 4.126780 4.587609 21 C 5.786414 3.392402 5.781426 4.212252 1.339309 22 C 1.710950 5.991571 10.102472 5.032052 5.786947 23 C 7.459579 3.584201 1.339588 4.976854 4.849605 24 C 3.972344 7.619404 11.063315 5.107038 6.651880 25 C 6.974143 4.992124 6.161875 4.057717 2.083613 26 C 4.695259 8.698741 12.363664 6.455000 7.739541 27 C 4.961884 8.048003 10.992291 4.852532 6.805881 28 C 6.066075 9.969962 13.456658 7.379929 8.786962 29 C 6.276553 9.405656 12.202992 6.022004 7.973816 30 C 6.749782 10.292108 13.387882 7.197647 8.895655 31 C 8.172932 11.679919 14.639787 8.425340 10.148659 32 H 2.789931 2.396219 6.055699 3.295273 4.034597 33 H 3.242013 3.870876 7.397704 2.523176 2.072585 34 H 3.183076 2.295502 6.430661 3.338914 2.055196 35 H 4.383793 4.981952 6.918652 2.504771 5.178042 36 H 4.821776 3.974717 5.431135 3.084289 5.112390 37 H 3.909458 4.677901 7.044326 3.827534 5.900462 38 H 5.133271 4.527338 6.308481 0.971594 2.521832 39 H 6.389694 4.478577 4.486996 2.327945 3.896558 40 H 6.934939 2.574047 2.602669 5.817252 4.982015 41 H 8.297133 5.180765 2.588447 4.749431 5.413317 42 H 5.647104 2.981003 5.845732 4.862680 2.124070 43 H 2.443399 6.794590 11.059115 6.061449 6.582266 44 H 7.928025 5.985943 6.572195 4.656732 3.121146 45 H 4.425354 8.665446 12.604219 6.935182 7.928492 46 H 4.888334 7.435147 10.071085 3.955097 6.193123 47 H 6.764522 10.821449 14.447253 8.406752 9.666796 48 H 7.096623 9.885395 12.317148 6.198120 8.323092 6 7 8 9 10 6 N 0.000000 7 N 5.196893 0.000000 8 N 7.020241 2.251859 0.000000 9 N 7.587846 10.899787 12.985675 0.000000 10 C 3.202617 2.956078 4.401437 10.332811 0.000000 11 C 2.478809 4.453134 5.824366 10.006184 1.553662 12 C 3.569101 2.419770 3.593870 10.412300 1.543442 13 C 4.633885 3.283419 4.146966 11.750784 1.526396 14 C 2.979959 5.376279 6.881308 10.008095 2.538848 15 C 1.294650 4.923411 6.453345 8.843724 2.525639 16 C 5.502639 4.074024 4.242202 12.867484 2.558221 17 C 5.432871 3.604967 4.521705 12.105155 2.540123 18 C 1.375531 6.057572 7.807902 6.845227 4.386993 19 C 6.824595 4.961438 4.703394 14.151189 3.846314 20 C 6.767748 4.572169 4.958217 13.449891 3.829258 21 C 6.074634 2.197278 1.320427 12.458168 3.520212 22 C 2.308910 6.449954 7.897879 7.754130 4.738843 23 C 7.344031 5.144967 5.023171 14.389971 4.310597 24 C 2.447436 6.825179 8.736501 5.378926 5.500126 25 C 6.502267 1.320401 1.351911 12.047984 4.057653 26 C 3.733360 7.962932 9.781465 4.820109 6.772085 27 C 2.818189 6.717665 8.812393 4.821393 5.579988 28 C 4.863641 8.856548 10.763747 3.501652 7.873693 29 C 4.199519 7.751433 9.888087 3.502529 6.870963 30 C 5.054204 8.765604 10.816710 2.586377 7.920922 31 C 6.446897 9.916402 11.992837 1.159385 9.239909 32 H 3.318487 4.918606 5.905947 10.903430 2.133194 33 H 3.005861 2.713999 4.196865 9.441312 2.149738 34 H 3.967126 3.295058 3.911308 11.014308 2.193989 35 H 2.723910 5.314278 7.082696 9.199328 2.808057 36 H 4.011809 5.450756 6.766578 10.952942 2.749578 37 H 3.221138 6.383590 7.831411 10.052876 3.485283 38 H 3.783604 2.023953 4.125048 9.695292 1.926942 39 H 5.189712 3.555155 4.896701 11.385669 2.706322 40 H 7.566467 5.763467 5.183456 15.002353 4.704786 41 H 7.498226 5.181107 5.599289 13.839547 4.699082 42 H 6.377512 3.221550 2.147887 13.017244 3.914274 43 H 3.348119 7.279093 8.621773 7.725363 5.746807 44 H 7.233335 2.096517 2.143750 12.294139 4.891554 45 H 4.093863 8.312092 9.965505 5.620250 7.048620 46 H 2.435369 6.021854 8.175402 5.638785 4.817306 47 H 5.827339 9.777629 11.616684 3.482228 8.843056 48 H 4.826258 7.940647 10.142449 3.483926 7.210619 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056798 0.000000 15 C 1.499975 2.873253 3.846982 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845994 4.482390 17 C 3.535981 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392114 5.858624 4.258248 2.213720 19 C 4.437389 4.369081 2.443070 4.857117 5.814403 20 C 4.710036 4.805337 2.431539 4.633009 6.124470 21 C 4.792800 2.523592 3.431246 5.994652 5.373555 22 C 3.902226 4.469659 6.135490 4.769065 2.429543 23 C 5.049240 5.067668 2.784220 5.160250 6.495630 24 C 4.918050 5.531533 6.989425 5.287758 3.573275 25 C 5.581919 3.463282 3.999576 6.491098 6.155237 26 C 6.147020 6.637408 8.274607 6.576706 4.716043 27 C 5.189021 5.829634 7.006423 5.292694 4.106066 28 C 7.332581 7.778762 9.374329 7.634700 5.959443 29 C 6.546996 7.099614 8.271497 6.555881 5.487785 30 C 7.508752 7.985262 9.377578 7.629870 6.286344 31 C 8.880340 9.313668 10.674643 8.927685 7.694921 32 H 1.090598 2.804993 2.629304 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165106 2.622157 34 H 2.715322 1.085590 2.893384 4.194100 3.009570 35 H 2.152047 4.156553 3.521487 1.086941 2.716864 36 H 2.163905 4.222395 2.681845 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217062 2.425610 2.680742 3.752825 3.734838 39 H 3.713657 3.897879 2.124422 3.553973 4.883448 40 H 5.155263 5.039739 3.415726 5.649812 6.464269 41 H 5.584781 5.718843 3.413953 5.321952 6.973251 42 H 4.943214 2.859524 3.755229 6.230413 5.512344 43 H 4.933971 5.326172 7.128820 5.814205 3.485580 44 H 6.436500 4.442904 4.781825 7.211747 7.010091 45 H 6.334672 6.778306 8.536354 6.903493 4.844101 46 H 4.532829 5.264361 6.169650 4.508781 3.696784 47 H 8.270932 8.662829 10.352201 8.616744 6.853837 48 H 7.006266 7.558060 8.525046 6.865005 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615372 6.742378 0.000000 19 C 1.380260 2.780153 7.969876 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407098 4.184570 6.827450 4.135667 4.806566 22 C 6.628387 7.217778 1.368491 7.981923 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882774 7.712199 1.466539 9.226662 9.080717 25 C 4.524160 4.141749 7.339671 5.119426 4.773077 26 C 9.087950 9.062168 2.503222 10.448884 10.429414 27 C 8.080622 7.490829 2.473507 9.369341 8.856317 28 C 10.278256 10.049336 3.768726 11.629364 11.426799 29 C 9.395727 8.652399 3.749720 10.665852 10.004941 30 C 10.421190 9.870813 4.258879 11.732910 11.239280 31 C 11.763424 11.084571 5.685850 13.059128 12.440956 32 H 2.761757 3.825390 4.306044 3.978371 4.790944 33 H 4.117380 4.453923 3.620408 5.440110 5.704634 34 H 2.948041 4.201841 4.640110 4.234935 5.203981 35 H 4.565085 3.785435 4.040203 5.581741 4.945736 36 H 3.392013 2.932279 5.317086 4.167082 3.785123 37 H 4.566453 4.565661 4.302528 5.519607 5.515047 38 H 3.951714 2.849642 4.889356 4.998428 4.158085 39 H 3.342594 1.079652 6.516059 3.859753 2.143161 40 H 2.146630 3.858968 8.634300 1.078866 3.402497 41 H 3.828435 2.159525 8.837021 3.390982 1.079585 42 H 3.347051 4.695031 7.056109 4.011880 5.209884 43 H 7.540483 8.249442 2.209884 8.885547 9.510644 44 H 5.392276 4.655803 8.078526 5.858980 5.169124 45 H 9.207788 9.451639 2.733431 10.575119 10.796479 46 H 7.322547 6.538669 2.658011 8.563320 7.889386 47 H 11.205111 11.073949 4.641720 12.566689 12.451501 48 H 9.735478 8.736748 4.614400 10.947512 10.051567 21 22 23 24 25 21 C 0.000000 22 C 6.789142 0.000000 23 C 4.762086 8.798595 0.000000 24 C 7.882255 2.532677 9.735016 0.000000 25 C 2.086167 7.653692 5.206246 8.108717 0.000000 26 C 8.907678 3.020790 11.032395 1.398810 9.207549 27 C 8.111583 3.764152 9.684037 1.398536 7.999653 28 C 9.985985 4.400317 12.127092 2.417286 10.082417 29 C 9.280418 4.943583 10.909305 2.417778 8.988270 30 C 10.159316 5.203887 12.076009 2.792551 9.986399 31 C 11.412365 6.607491 13.340254 4.219542 11.096568 32 H 4.768274 4.222756 4.825180 5.677404 5.909050 33 H 3.240022 3.777736 6.089207 4.646103 3.879407 34 H 2.643094 4.398648 5.188974 5.923347 4.126216 35 H 6.313816 4.841999 5.709845 4.819746 6.491896 36 H 5.974131 5.788547 4.302587 6.341001 6.424100 37 H 6.864547 4.693794 5.912115 5.331226 7.509906 38 H 3.744703 5.587969 5.046307 5.588225 3.223234 39 H 4.671385 7.182127 3.363702 7.315514 4.221504 40 H 4.585873 8.498543 2.156134 9.954786 5.815727 41 H 5.639041 9.353115 2.136565 9.739182 5.283291 42 H 1.077135 6.816073 4.893418 8.224517 3.142609 43 H 7.505037 1.076257 9.765653 2.938771 8.437268 44 H 3.126886 8.501764 5.732307 8.719298 1.077002 45 H 9.007671 2.723252 11.278547 2.156183 9.526596 46 H 7.524698 4.024162 8.780432 2.138874 7.309503 47 H 10.823553 5.059513 13.114782 3.397059 10.978024 48 H 9.645410 5.881636 11.057973 3.397750 9.138406 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697495 4.984161 6.802457 6.215350 7.030251 34 H 6.919456 6.431258 8.153836 7.742863 8.521845 35 H 6.168266 4.571764 7.093151 5.752103 6.919101 36 H 7.648418 6.265803 8.688126 7.493870 8.624597 37 H 6.513110 5.466334 7.587182 6.705855 7.675082 38 H 6.888421 5.279172 7.749991 6.355892 7.521743 39 H 8.694024 6.916216 9.573252 7.985604 9.262337 40 H 11.120176 10.203276 12.349191 11.527140 12.540364 41 H 11.113078 9.382163 12.035765 10.451008 11.738707 42 H 9.184630 8.609330 10.342405 9.833681 10.642333 43 H 2.912380 4.307192 4.245362 5.305697 5.284011 44 H 9.820997 8.469960 10.594117 9.350020 10.381509 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347472 3.321923 0.000000 34 H 9.891005 2.564456 1.773120 0.000000 35 H 8.154574 3.051489 4.236482 4.682868 0.000000 36 H 9.893346 2.504637 4.716481 4.516009 1.771004 37 H 8.972728 2.479603 4.892109 4.822746 1.768408 38 H 8.692946 4.021730 2.539355 3.480364 3.449260 39 H 10.407874 4.271549 4.487454 4.651989 3.446748 40 H 13.893082 4.515336 6.118427 4.701976 6.465959 41 H 12.875875 5.759322 6.552772 6.205844 5.491407 42 H 11.941712 4.685876 3.632961 2.541508 6.705523 43 H 6.617419 5.156686 4.593951 5.158964 5.900075 44 H 11.403806 6.843410 4.766233 5.174157 7.101234 45 H 4.570839 6.836193 5.865035 6.895711 6.652789 46 H 4.586158 5.541060 4.535025 5.966396 3.686363 47 H 2.666694 8.938641 7.669740 8.971556 8.119376 48 H 2.667235 8.011641 6.728021 8.300497 5.950338 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930620 4.789797 0.000000 39 H 3.049357 4.601057 2.388798 0.000000 40 H 4.991446 6.190280 5.969482 4.938538 0.000000 41 H 4.431853 6.197467 4.713957 2.494736 4.285381 42 H 6.209040 6.989442 4.556522 5.338169 4.226652 43 H 6.830717 5.667193 6.562992 8.233760 9.336181 44 H 7.100966 8.264487 3.740771 4.579029 6.583841 45 H 7.983036 6.760870 7.384985 9.195110 11.159215 46 H 5.409474 4.816069 4.413036 5.909734 9.447329 47 H 9.682691 8.515721 8.761881 10.623753 13.249894 48 H 7.714767 7.085862 6.473791 7.966044 11.864714 41 42 43 44 45 41 H 0.000000 42 H 6.128423 0.000000 43 H 10.391948 7.462622 0.000000 44 H 5.479772 4.155134 9.288918 0.000000 45 H 11.553199 9.164787 2.250784 10.217482 0.000000 46 H 8.368602 8.082476 4.773566 7.752357 4.281213 47 H 13.082168 11.135012 4.694804 11.497463 2.449592 48 H 10.391732 10.284669 6.323477 9.390874 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897532 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1206636758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0808410900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 2316 2229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 3324 2786. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000564 -0.000003284 -0.000002125 2 9 0.000000288 -0.000003595 -0.000001029 3 9 0.000000209 -0.000000249 -0.000000792 4 8 -0.000000259 0.000001541 0.000000627 5 7 -0.000000558 -0.000001808 0.000003033 6 7 0.000000376 0.000000227 -0.000001348 7 7 -0.000001081 -0.000000494 0.000003966 8 7 -0.000000937 -0.000002264 0.000005281 9 7 -0.000000458 0.000005365 0.000000760 10 6 -0.000000011 -0.000000329 -0.000000056 11 6 0.000000499 -0.000000665 -0.000001924 12 6 -0.000000208 -0.000001780 0.000001426 13 6 0.000000002 -0.000000313 -0.000000253 14 6 0.000000730 0.000000955 -0.000003271 15 6 0.000000559 -0.000001158 -0.000001741 16 6 0.000000215 -0.000001960 -0.000000630 17 6 -0.000000004 0.000001332 0.000000077 18 6 0.000000228 -0.000000527 -0.000001290 19 6 0.000000422 -0.000001945 -0.000000839 20 6 -0.000000046 0.000001372 -0.000000174 21 6 -0.000000841 -0.000003302 0.000003591 22 6 0.000000584 -0.000002627 -0.000001663 23 6 0.000000130 -0.000000264 -0.000000642 24 6 0.000000201 0.000000652 -0.000000848 25 6 -0.000001360 -0.000000605 0.000005281 26 6 0.000000279 -0.000000021 -0.000000909 27 6 0.000000028 0.000002604 -0.000000549 28 6 0.000000018 0.000001158 -0.000000466 29 6 -0.000000164 0.000003764 0.000000041 30 6 -0.000000142 0.000003113 -0.000000076 31 6 -0.000000207 0.000004282 0.000000365 32 1 0.000000703 -0.000001946 -0.000002531 33 1 -0.000000336 -0.000001678 0.000001718 34 1 -0.000000044 -0.000003384 0.000000720 35 1 0.000000579 0.000002310 -0.000002719 36 1 0.000000781 0.000001339 -0.000003369 37 1 0.000001092 0.000000752 -0.000004631 38 1 -0.000000533 0.000001416 0.000001925 39 1 -0.000000175 0.000002623 0.000000363 40 1 0.000000433 -0.000003260 -0.000001251 41 1 -0.000000137 0.000002692 0.000000030 42 1 -0.000000584 -0.000004493 0.000003058 43 1 0.000000559 -0.000003446 -0.000001654 44 1 -0.000001553 0.000000385 0.000006337 45 1 0.000000362 -0.000001491 -0.000001249 46 1 -0.000000013 0.000003090 -0.000000394 47 1 0.000000110 0.000000651 -0.000000510 48 1 -0.000000299 0.000005263 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006337 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000046 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= 1.96D-11 DEPred=-1.46D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.36820721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 -0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00287 D104 -3.13206 -0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.666622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573186 2.602387 2 9 0 -3.555964 -0.942249 1.735049 3 9 0 -6.925347 -0.954848 -1.503790 4 8 0 -0.782274 0.312669 -1.216046 5 7 0 -2.180268 1.986192 0.808032 6 7 0 1.562382 -1.045280 0.237840 7 7 0 -1.971437 2.726859 -0.301250 8 7 0 -3.793151 3.458441 0.801933 9 7 0 8.655570 0.780443 -1.744285 10 6 0 -1.502347 -0.185908 -0.116575 11 6 0 -0.864624 -1.548216 0.272386 12 6 0 -1.373791 0.812789 1.053165 13 6 0 -2.968286 -0.396086 -0.486351 14 6 0 -0.773474 -2.475662 -0.936041 15 6 0 0.490709 -1.367175 0.889007 16 6 0 -3.929218 -0.766691 0.446885 17 6 0 -3.407853 -0.222488 -1.795840 18 6 0 2.654872 -0.936550 1.066530 19 6 0 -5.260996 -0.960848 0.140635 20 6 0 -4.735432 -0.407300 -2.156517 21 6 0 -3.275392 2.425751 1.441467 22 6 0 2.395058 -1.185993 2.386774 23 6 0 -5.638982 -0.773565 -1.176836 24 6 0 3.951074 -0.572954 0.484815 25 6 0 -2.963669 3.596881 -0.256584 26 6 0 5.120250 -0.544689 1.252211 27 6 0 4.025835 -0.245084 -0.872689 28 6 0 6.330426 -0.196266 0.684977 29 6 0 5.231502 0.104038 -1.451118 30 6 0 6.392594 0.130825 -0.673640 31 6 0 7.641061 0.489406 -1.264449 32 1 0 -1.520560 -1.988219 1.024417 33 1 0 -0.330041 1.111103 1.134358 34 1 0 -1.696941 0.379137 1.994454 35 1 0 -0.096418 -2.052520 -1.673596 36 1 0 -1.753607 -2.609449 -1.390738 37 1 0 -0.395711 -3.450317 -0.632512 38 1 0 -1.018354 1.250848 -1.305937 39 1 0 -2.679197 0.058483 -2.541336 40 1 0 -5.972368 -1.243627 0.900857 41 1 0 -5.069655 -0.271762 -3.174077 42 1 0 -3.644139 1.973922 2.347059 43 1 0 3.069482 -1.163990 3.225224 44 1 0 -3.084413 4.355383 -1.011586 45 1 0 5.089823 -0.802524 2.301315 46 1 0 3.122179 -0.267614 -1.463128 47 1 0 7.229046 -0.178198 1.284239 48 1 0 5.281142 0.356899 -2.500315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720031 4.673647 0.000000 4 O 4.523474 4.239945 6.279072 0.000000 5 N 4.942819 3.365660 6.042352 2.975224 0.000000 6 N 2.557727 5.333827 8.665045 3.074935 4.849987 7 N 5.855506 4.485486 6.288266 2.842406 1.350076 8 N 7.009354 4.504779 5.882528 4.799323 2.183792 9 N 9.330047 12.813859 15.679096 9.464182 11.197479 10 C 3.789015 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122481 6.343442 2.384346 3.809184 12 C 3.545653 2.882187 6.362573 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411106 2.823411 14 C 3.953874 4.150702 6.362449 2.802368 4.992895 15 C 1.743993 4.155948 7.803421 2.978860 4.287860 16 C 5.207839 1.352592 3.580129 3.719357 3.281405 17 C 6.196308 3.606545 3.604776 2.741573 3.628413 18 C 2.534032 6.246714 9.919047 4.310995 5.655778 19 C 6.517451 2.334446 2.339708 4.849884 4.315246 20 C 7.349436 4.101414 2.349807 4.126778 4.587616 21 C 5.786424 3.392394 5.781450 4.212259 1.339309 22 C 1.710950 5.991562 10.102469 5.032071 5.786950 23 C 7.459575 3.584201 1.339588 4.976852 4.849605 24 C 3.972344 7.619389 11.063315 5.107038 6.651846 25 C 6.974167 4.992105 6.161872 4.057721 2.083613 26 C 4.695259 8.698728 12.363664 6.455009 7.739523 27 C 4.961883 8.047981 10.992291 4.852514 6.805816 28 C 6.066075 9.969946 13.456659 7.379932 8.786932 29 C 6.276552 9.405633 12.202992 6.021984 7.973744 30 C 6.749781 10.292087 13.387882 7.197638 8.895600 31 C 8.172932 11.679896 14.639788 8.425327 10.148598 32 H 2.789927 2.396230 6.055692 3.295273 4.034598 33 H 3.242045 3.870873 7.397706 2.523175 2.072586 34 H 3.183084 2.295499 6.430666 3.338914 2.055196 35 H 4.383785 4.981969 6.918670 2.504769 5.178040 36 H 4.821768 3.974744 5.431150 3.084279 5.112392 37 H 3.909440 4.677921 7.044334 3.827533 5.900461 38 H 5.133300 4.527332 6.308472 0.971594 2.521833 39 H 6.389699 4.478577 4.486996 2.327944 3.896571 40 H 6.934932 2.574046 2.602669 5.817251 4.982004 41 H 8.297132 5.180765 2.588447 4.749430 5.413327 42 H 5.647104 2.981004 5.845773 4.862689 2.124070 43 H 2.443400 6.794580 11.059110 6.061470 6.582274 44 H 7.928052 5.985922 6.572184 4.656736 3.121146 45 H 4.425355 8.665437 12.604219 6.935200 7.928496 46 H 4.888332 7.435123 10.071084 3.955064 6.193041 47 H 6.764523 10.821434 14.447254 8.406761 9.666776 48 H 7.096622 9.885369 12.317147 6.198089 8.323004 6 7 8 9 10 6 N 0.000000 7 N 5.196877 0.000000 8 N 7.020217 2.251859 0.000000 9 N 7.587846 10.899732 12.985591 0.000000 10 C 3.202608 2.956072 4.401445 10.332790 0.000000 11 C 2.478810 4.453129 5.824372 10.006184 1.553662 12 C 3.569073 2.419770 3.593870 10.412245 1.543442 13 C 4.633881 3.283405 4.146982 11.750772 1.526396 14 C 2.979969 5.376271 6.881321 10.008115 2.538849 15 C 1.294650 4.923412 6.453341 8.843724 2.525640 16 C 5.502635 4.074003 4.242206 12.867469 2.558222 17 C 5.432870 3.604959 4.521738 12.105152 2.540123 18 C 1.375530 6.057568 7.807878 6.845226 4.386989 19 C 6.824593 4.961415 4.703403 14.151178 3.846314 20 C 6.767749 4.572158 4.958253 13.449892 3.829258 21 C 6.074606 2.197277 1.320427 12.458086 3.520220 22 C 2.308910 6.449974 7.897875 7.754129 4.738849 23 C 7.344031 5.144949 5.023196 14.389968 4.310597 24 C 2.447435 6.825160 8.736461 5.378926 5.500117 25 C 6.502250 1.320401 1.351911 12.047916 4.057654 26 C 3.733359 7.962933 9.781438 4.820109 6.772082 27 C 2.818189 6.717608 8.812321 4.821393 5.579965 28 C 4.863640 8.856536 10.763706 3.501652 7.873686 29 C 4.199519 7.751369 9.888004 3.502529 6.870939 30 C 5.054203 8.765562 10.816642 2.586377 7.920905 31 C 6.446896 9.916353 11.992760 1.159385 9.239890 32 H 3.318489 4.918601 5.905952 10.903432 2.133194 33 H 3.005827 2.714005 4.196861 9.441246 2.149738 34 H 3.967095 3.295058 3.911307 11.014250 2.193988 35 H 2.723919 5.314272 7.082709 9.199346 2.808058 36 H 4.011817 5.450744 6.766597 10.952960 2.749577 37 H 3.221155 6.383584 7.831422 10.052913 3.485284 38 H 3.783603 2.023949 4.125056 9.695269 1.926941 39 H 5.189712 3.555156 4.896739 11.385669 2.706321 40 H 7.566464 5.763442 5.183456 15.002340 4.704787 41 H 7.498228 5.181101 5.599333 13.839554 4.699082 42 H 6.377480 3.221550 2.147886 13.017155 3.914285 43 H 3.348119 7.279120 8.621771 7.725362 5.746815 44 H 7.233322 2.096517 2.143750 12.294074 4.891555 45 H 4.093861 8.312117 9.965501 5.620250 7.048625 46 H 2.435370 6.021773 8.175315 5.638785 4.817273 47 H 5.827338 9.777629 11.616652 3.482228 8.843052 48 H 4.826259 7.940560 10.142346 3.483925 7.210588 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056804 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167486 3.064725 1.389845 3.846009 4.482389 17 C 3.535976 3.650484 1.392163 3.571554 4.870061 18 C 3.659461 4.392094 5.858622 4.258253 2.213720 19 C 4.437392 4.369080 2.443070 4.857133 5.814402 20 C 4.710033 4.805341 2.431540 4.633011 6.124469 21 C 4.792804 2.523592 3.431263 5.994663 5.373548 22 C 3.902226 4.469660 6.135492 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160260 6.495629 24 C 4.918050 5.531500 6.989420 5.287768 3.573275 25 C 5.581920 3.463282 3.999575 6.491101 6.155238 26 C 6.147019 6.637389 8.274605 6.576709 4.716043 27 C 5.189021 5.829577 7.006410 5.292718 4.106066 28 C 7.332581 7.778734 9.374325 7.634707 5.959442 29 C 6.546997 7.099553 8.271482 6.555906 5.487784 30 C 7.508752 7.985215 9.377568 7.629886 6.286344 31 C 8.880340 9.313616 10.674631 8.927703 7.694920 32 H 1.090598 2.804997 2.629299 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165101 2.622153 34 H 2.715319 1.085590 2.893386 4.194099 3.009556 35 H 2.152047 4.156548 3.521497 1.086941 2.716863 36 H 2.163905 4.222396 2.681853 1.088718 3.431826 37 H 2.157940 4.687453 3.995977 1.088480 2.727680 38 H 3.217064 2.425612 2.680736 3.752821 3.734849 39 H 3.713650 3.897884 2.124422 3.553962 4.883448 40 H 5.155269 5.039737 3.415726 5.649831 6.464268 41 H 5.584776 5.718849 3.413953 5.321950 6.973251 42 H 4.943221 2.859523 3.755254 6.230430 5.512332 43 H 4.933971 5.326177 7.128822 5.814200 3.485580 44 H 6.436500 4.442905 4.781822 7.211749 7.010094 45 H 6.334670 6.778305 8.536357 6.903486 4.844099 46 H 4.532830 5.264289 6.169632 4.508815 3.696784 47 H 8.270931 8.662809 10.352200 8.616747 6.853836 48 H 7.006267 7.557988 8.525027 6.865037 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615366 6.742380 0.000000 19 C 1.380260 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407105 4.184600 6.827421 4.135679 4.806598 22 C 6.628383 7.217782 1.368491 7.981917 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882765 7.712200 1.466539 9.226655 9.080719 25 C 4.524148 4.141762 7.339661 5.119413 4.773087 26 C 9.087944 9.062173 2.503222 10.448879 10.429419 27 C 8.080608 7.490824 2.473507 9.369332 8.856316 28 C 10.278247 10.049339 3.768726 11.629357 11.426803 29 C 9.395711 8.652393 3.749720 10.665842 10.004940 30 C 10.421176 9.870812 4.258879 11.732900 11.239282 31 C 11.763409 11.084569 5.685850 13.059118 12.440958 32 H 2.761758 3.825380 4.306044 3.978370 4.790933 33 H 4.117379 4.453926 3.620385 5.440109 5.704637 34 H 2.948042 4.201845 4.640081 4.234937 5.203986 35 H 4.565102 3.785441 4.040207 5.581760 4.945747 36 H 3.392035 2.932273 5.317090 4.167106 3.785123 37 H 4.566467 4.565656 4.302537 5.519621 5.515045 38 H 3.951706 2.849637 4.889366 4.998418 4.158078 39 H 3.342594 1.079652 6.516064 3.859752 2.143161 40 H 2.146629 3.858968 8.634293 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347072 4.695068 7.056071 4.011909 5.209927 43 H 7.540479 8.249447 2.209884 8.885540 9.510646 44 H 5.392261 4.655811 8.078522 5.858962 5.169128 45 H 9.207785 9.451646 2.733430 10.575115 10.796485 46 H 7.322529 6.538658 2.658011 8.563308 7.889382 47 H 11.205104 11.073955 4.641720 12.566684 12.451507 48 H 9.735460 8.736739 4.614400 10.947499 10.051564 21 22 23 24 25 21 C 0.000000 22 C 6.789132 0.000000 23 C 4.762110 8.798592 0.000000 24 C 7.882210 2.532677 9.735015 0.000000 25 C 2.086167 7.653704 5.206243 8.108691 0.000000 26 C 8.907645 3.020790 11.032395 1.398810 9.207541 27 C 8.111510 3.764152 9.684033 1.398536 7.999590 28 C 9.985939 4.400317 12.127092 2.417286 10.082395 29 C 9.280337 4.943582 10.909301 2.417778 8.988197 30 C 10.159248 5.203886 12.076007 2.792551 9.986347 31 C 11.412289 6.607490 13.340252 4.219541 11.096507 32 H 4.768280 4.222754 4.825174 5.677405 5.909050 33 H 3.240017 3.777745 6.089208 4.646063 3.879408 34 H 2.643092 4.398636 5.188978 5.923307 4.126215 35 H 6.313826 4.841995 5.709861 4.819755 6.491901 36 H 5.974149 5.788544 4.302600 6.341009 6.424103 37 H 6.864556 4.693787 5.912122 5.331245 7.509909 38 H 3.744710 5.587995 5.046298 5.588225 3.223238 39 H 4.671416 7.182135 3.363702 7.315518 4.221526 40 H 4.585878 8.498535 2.156133 9.954778 5.815708 41 H 5.639078 9.353118 2.136565 9.739187 5.283308 42 H 1.077135 6.816050 4.893457 8.224463 3.142609 43 H 7.505029 1.076257 9.765650 2.938771 8.437285 44 H 3.126887 8.501783 5.732298 8.719278 1.077002 45 H 9.007659 2.723253 11.278548 2.156183 9.526612 46 H 7.524613 4.024160 8.780427 2.138874 7.309419 47 H 10.823516 5.059513 13.114782 3.397059 10.978014 48 H 9.645313 5.881635 11.057968 3.397750 9.138310 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060043 7.489737 8.366107 33 H 5.697474 4.984088 6.802424 6.215274 7.030193 34 H 6.919427 6.431199 8.153798 7.742801 8.521793 35 H 6.168268 4.571788 7.093156 5.752128 6.919117 36 H 7.648420 6.265824 8.688131 7.493891 8.624611 37 H 6.513116 5.466377 7.587196 6.705899 7.675112 38 H 6.888435 5.279144 7.749996 6.355859 7.521728 39 H 8.694032 6.916213 9.573260 7.985601 9.262339 40 H 11.120168 10.203265 12.349182 11.527128 12.540352 41 H 11.113086 9.382166 12.035773 10.451012 11.738714 42 H 9.184585 8.609254 10.342348 9.833596 10.642257 43 H 2.912381 4.307191 4.245362 5.305695 5.284010 44 H 9.820997 8.469901 10.594103 9.349951 10.381463 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347409 3.321930 0.000000 34 H 9.890949 2.564460 1.773120 0.000000 35 H 8.154591 3.051489 4.236472 4.682864 0.000000 36 H 9.893363 2.504637 4.716477 4.516014 1.771004 37 H 8.972762 2.479603 4.892105 4.822744 1.768409 38 H 8.692926 4.021730 2.539359 3.480366 3.449257 39 H 10.407875 4.271536 4.487458 4.651993 3.446746 40 H 13.893070 4.515338 6.118425 4.701977 6.465980 41 H 12.875883 5.759309 6.552776 6.205850 5.491414 42 H 11.941629 4.685886 3.632953 2.541506 6.705537 43 H 6.617418 5.156684 4.593965 5.158955 5.900071 44 H 11.403750 6.843408 4.766235 5.174156 7.101239 45 H 4.570839 6.836191 5.865039 6.895698 6.652781 46 H 4.586158 5.541064 4.534933 5.966328 3.686401 47 H 2.666694 8.938641 7.669717 8.971526 8.119378 48 H 2.667234 8.011645 6.727930 8.300426 5.950371 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930609 4.789795 0.000000 39 H 3.049337 4.601043 2.388796 0.000000 40 H 4.991475 6.190299 5.969472 4.938538 0.000000 41 H 4.431846 6.197461 4.713951 2.494737 4.285381 42 H 6.209068 6.989456 4.556530 5.338205 4.226674 43 H 6.830713 5.667184 6.563022 8.233770 9.336170 44 H 7.100965 8.264489 3.740773 4.579049 6.583816 45 H 7.983030 6.760860 7.385014 9.195123 11.159208 46 H 5.409503 4.816126 4.412986 5.909724 9.447317 47 H 9.682693 8.515728 8.761894 10.623763 13.249885 48 H 7.714796 7.085918 6.473741 7.966036 11.864701 41 42 43 44 45 41 H 0.000000 42 H 6.128469 0.000000 43 H 10.391952 7.462598 0.000000 44 H 5.479783 4.155135 9.288943 0.000000 45 H 11.553208 9.164760 2.250787 10.217507 0.000000 46 H 8.368603 8.082392 4.773564 7.752276 4.281213 47 H 13.082178 11.134961 4.694804 11.497461 2.449593 48 H 10.391736 10.284572 6.323475 9.390777 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212715746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814490021 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3069 1634. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3279 551. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000768 -0.000003429 -0.000002076 2 9 0.000000474 -0.000003631 -0.000000927 3 9 0.000000153 -0.000000261 -0.000000815 4 8 -0.000000163 0.000001303 0.000000626 5 7 -0.000000888 -0.000001896 0.000003112 6 7 0.000000198 0.000000135 -0.000001527 7 7 -0.000000786 -0.000000090 0.000004239 8 7 -0.000001439 -0.000002580 0.000005077 9 7 -0.000000254 0.000005319 0.000000669 10 6 -0.000000022 -0.000000396 0.000000039 11 6 0.000000482 -0.000000670 -0.000001999 12 6 -0.000000306 -0.000002028 0.000001231 13 6 0.000000083 -0.000000375 -0.000000220 14 6 0.000000758 0.000001124 -0.000003217 15 6 0.000000382 -0.000000990 -0.000001815 16 6 0.000000327 -0.000001906 -0.000000903 17 6 -0.000000037 0.000001347 0.000000092 18 6 0.000000450 -0.000000662 -0.000001275 19 6 0.000000222 -0.000002005 -0.000000924 20 6 0.000000007 0.000001427 -0.000000175 21 6 -0.000000520 -0.000003013 0.000003714 22 6 0.000000367 -0.000002406 -0.000001513 23 6 0.000000204 -0.000000295 -0.000000512 24 6 0.000000192 0.000000675 -0.000000962 25 6 -0.000001198 -0.000000568 0.000005230 26 6 0.000000308 0.000000020 -0.000000863 27 6 0.000000015 0.000002556 -0.000000422 28 6 0.000000172 0.000001288 -0.000000816 29 6 0.000000129 0.000003784 0.000000084 30 6 0.000000070 0.000003094 -0.000000070 31 6 -0.000000834 0.000004241 0.000000646 32 1 0.000000714 -0.000001920 -0.000002556 33 1 -0.000000364 -0.000001707 0.000001686 34 1 -0.000000038 -0.000003280 0.000000775 35 1 0.000000547 0.000002257 -0.000002689 36 1 0.000000768 0.000001332 -0.000003392 37 1 0.000001097 0.000000730 -0.000004627 38 1 -0.000000509 0.000001522 0.000001923 39 1 -0.000000234 0.000002626 0.000000375 40 1 0.000000443 -0.000003279 -0.000001256 41 1 -0.000000122 0.000002701 0.000000050 42 1 -0.000000542 -0.000004455 0.000003058 43 1 0.000000530 -0.000003436 -0.000001644 44 1 -0.000001570 0.000000360 0.000006368 45 1 0.000000347 -0.000001468 -0.000001242 46 1 -0.000000069 0.000003054 -0.000000419 47 1 0.000000018 0.000000651 -0.000000521 48 1 -0.000000329 0.000005199 0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006368 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000078 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 1.23D-11 DEPred=-1.67D-11 R=-7.37D-01 Trust test=-7.37D-01 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.18312386D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92978 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 -0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 -0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92432 A58 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A59 2.25091 0.00000 0.00000 0.00000 0.00000 2.25091 A60 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A61 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A62 2.13212 -0.00000 0.00000 0.00000 0.00000 2.13212 A63 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 -0.00000 0.00000 0.00000 0.00000 2.08334 A65 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A66 2.00433 -0.00000 0.00000 0.00000 0.00000 2.00433 A67 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A68 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A70 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10843 -0.00000 0.00000 0.00000 0.00000 2.10843 A73 2.07280 -0.00000 0.00000 0.00000 0.00000 2.07280 A74 2.10196 0.00000 0.00000 -0.00000 -0.00000 2.10196 A75 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 -0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00556 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D5 -2.88294 0.00000 0.00000 0.00002 0.00002 -2.88292 D6 -0.80604 -0.00000 0.00000 0.00002 0.00002 -0.80603 D7 1.31713 0.00000 0.00000 0.00002 0.00002 1.31715 D8 3.02621 -0.00000 0.00000 -0.00002 -0.00002 3.02619 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01321 -0.00000 0.00000 -0.00002 -0.00002 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3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000389 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-5.376035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742509 -1.573106 2.602399 2 9 0 -3.555974 -0.942317 1.735026 3 9 0 -6.925323 -0.954878 -1.503850 4 8 0 -0.782269 0.312723 -1.216002 5 7 0 -2.180317 1.986194 0.808082 6 7 0 1.562394 -1.045268 0.237839 7 7 0 -1.971457 2.726895 -0.301172 8 7 0 -3.793240 3.458399 0.801951 9 7 0 8.655607 0.780309 -1.744335 10 6 0 -1.502352 -0.185883 -0.116550 11 6 0 -0.864614 -1.548189 0.272394 12 6 0 -1.373829 0.812795 1.053208 13 6 0 -2.968282 -0.396076 -0.486351 14 6 0 -0.773457 -2.475619 -0.936045 15 6 0 0.490718 -1.367139 0.889012 16 6 0 -3.929218 -0.766727 0.446863 17 6 0 -3.407839 -0.222442 -1.795839 18 6 0 2.654884 -0.936519 1.066528 19 6 0 -5.260989 -0.960900 0.140592 20 6 0 -4.735411 -0.407267 -2.156535 21 6 0 -3.275479 2.425708 1.441482 22 6 0 2.395066 -1.185921 2.386778 23 6 0 -5.638965 -0.773581 -1.176876 24 6 0 3.951090 -0.572952 0.484803 25 6 0 -2.963714 3.596889 -0.256526 26 6 0 5.120256 -0.544621 1.252212 27 6 0 4.025867 -0.245178 -0.872723 28 6 0 6.330437 -0.196231 0.684968 29 6 0 5.231539 0.103910 -1.451162 30 6 0 6.392621 0.130760 -0.673672 31 6 0 7.641092 0.489305 -1.264491 32 1 0 -1.520543 -1.988208 1.024420 33 1 0 -0.330085 1.111123 1.134426 34 1 0 -1.696990 0.379123 1.994485 35 1 0 -0.096411 -2.052459 -1.673598 36 1 0 -1.753590 -2.609416 -1.390737 37 1 0 -0.395677 -3.450272 -0.632529 38 1 0 -1.018348 1.250904 -1.305873 39 1 0 -2.679181 0.058566 -2.541318 40 1 0 -5.972363 -1.243717 0.900798 41 1 0 -5.069626 -0.271700 -3.174094 42 1 0 -3.644251 1.973848 2.347048 43 1 0 3.069488 -1.163901 3.225229 44 1 0 -3.084447 4.355408 -1.011513 45 1 0 5.089818 -0.802376 2.301335 46 1 0 3.122219 -0.267757 -1.463173 47 1 0 7.229049 -0.178113 1.284240 48 1 0 5.281190 0.356694 -2.500377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430258 0.000000 3 F 8.720041 4.673648 0.000000 4 O 4.523436 4.239944 6.279075 0.000000 5 N 4.942782 3.365684 6.042352 2.975224 0.000000 6 N 2.557727 5.333841 8.665044 3.074937 4.850033 7 N 5.855454 4.485523 6.288297 2.842413 1.350076 8 N 7.009327 4.504800 5.882488 4.799308 2.183792 9 N 9.330047 12.813903 15.679097 9.464211 11.197600 10 C 3.788993 2.866686 5.650182 1.405675 2.456115 11 C 2.830616 3.122466 6.343441 2.384344 3.809186 12 C 3.545617 2.882195 6.362570 2.397776 1.444774 13 C 4.969481 2.361838 4.123801 2.411107 2.823412 14 C 3.953892 4.150667 6.362429 2.802375 4.992896 15 C 1.743993 4.155952 7.803423 2.978845 4.287869 16 C 5.207841 1.352592 3.580129 3.719358 3.281419 17 C 6.196303 3.606545 3.604776 2.741574 3.628400 18 C 2.534033 6.246734 9.919049 4.310982 5.655812 19 C 6.517459 2.334446 2.339708 4.849886 4.315258 20 C 7.349437 4.101414 2.349807 4.126780 4.587604 21 C 5.786404 3.392409 5.781410 4.212247 1.339309 22 C 1.710950 5.991578 10.102475 5.032038 5.786944 23 C 7.459582 3.584201 1.339588 4.976854 4.849604 24 C 3.972344 7.619417 11.063316 5.107039 6.651909 25 C 6.974123 4.992138 6.161879 4.057715 2.083613 26 C 4.695259 8.698750 12.363663 6.454992 7.739550 27 C 4.961885 8.048023 10.992295 4.852552 6.805941 28 C 6.066075 9.969974 13.456658 7.379926 8.786982 29 C 6.276554 9.405678 12.202996 6.022026 7.973881 30 C 6.749782 10.292126 13.387883 7.197658 8.895700 31 C 8.172932 11.679938 14.639788 8.425352 10.148710 32 H 2.789934 2.396211 6.055705 3.295273 4.034597 33 H 3.241988 3.870878 7.397704 2.523177 2.072584 34 H 3.183067 2.295505 6.430659 3.338914 2.055196 35 H 4.383801 4.981939 6.918637 2.504772 5.178042 36 H 4.821782 3.974696 5.431124 3.084297 5.112390 37 H 3.909472 4.677888 7.044321 3.827535 5.900462 38 H 5.133248 4.527343 6.308488 0.971594 2.521831 39 H 6.389690 4.478577 4.486996 2.327946 3.896549 40 H 6.934944 2.574046 2.602670 5.817252 4.982022 41 H 8.297134 5.180765 2.588447 4.749432 5.413309 42 H 5.647101 2.981003 5.845706 4.862674 2.124070 43 H 2.443399 6.794597 11.059119 6.061434 6.582260 44 H 7.928002 5.985959 6.572204 4.656731 3.121146 45 H 4.425354 8.665449 12.604217 6.935165 7.928479 46 H 4.888336 7.435171 10.071091 3.955133 6.193204 47 H 6.764522 10.821458 14.447251 8.406744 9.666805 48 H 7.096624 9.885421 12.317152 6.198152 8.323176 6 7 8 9 10 6 N 0.000000 7 N 5.196908 0.000000 8 N 7.020260 2.251859 0.000000 9 N 7.587847 10.899835 12.985744 0.000000 10 C 3.202625 2.956082 4.401432 10.332829 0.000000 11 C 2.478809 4.453137 5.824363 10.006184 1.553662 12 C 3.569122 2.419769 3.593870 10.412344 1.543442 13 C 4.633889 3.283428 4.146957 11.750796 1.526396 14 C 2.979951 5.376283 6.881300 10.008080 2.538848 15 C 1.294650 4.923410 6.453348 8.843725 2.525639 16 C 5.502643 4.074038 4.242201 12.867498 2.558221 17 C 5.432873 3.604971 4.521684 12.105160 2.540123 18 C 1.375531 6.057577 7.807919 6.845226 4.386997 19 C 6.824598 4.961453 4.703391 14.151199 3.846313 20 C 6.767748 4.572175 4.958194 13.449892 3.829258 21 C 6.074657 2.197278 1.320427 12.458234 3.520206 22 C 2.308910 6.449940 7.897881 7.754130 4.738839 23 C 7.344032 5.144979 5.023157 14.389975 4.310596 24 C 2.447436 6.825197 8.736534 5.378926 5.500135 25 C 6.502283 1.320401 1.351912 12.048043 4.057652 26 C 3.733361 7.962928 9.781479 4.820108 6.772086 27 C 2.818189 6.717722 8.812460 4.821393 5.580011 28 C 4.863643 8.856556 10.763775 3.501651 7.873698 29 C 4.199519 7.751496 9.888163 3.502529 6.870987 30 C 5.054204 8.765642 10.816765 2.586376 7.920937 31 C 6.446897 9.916446 11.992900 1.159385 9.239926 32 H 3.318486 4.918609 5.905943 10.903428 2.133195 33 H 3.005889 2.713994 4.196867 9.441365 2.149739 34 H 3.967151 3.295058 3.911309 11.014354 2.193989 35 H 2.723905 5.314281 7.082686 9.199315 2.808055 36 H 4.011804 5.450765 6.766567 10.952929 2.749579 37 H 3.221122 6.383594 7.831404 10.052844 3.485283 38 H 3.783607 2.023955 4.125043 9.695314 1.926943 39 H 5.189713 3.555153 4.896676 11.385671 2.706322 40 H 7.566470 5.763484 5.183459 15.002364 4.704786 41 H 7.498225 5.181111 5.599261 13.839543 4.699082 42 H 6.377537 3.221550 2.147886 13.017314 3.914267 43 H 3.348119 7.279074 8.621773 7.725364 5.746802 44 H 7.233347 2.096517 2.143750 12.294195 4.891555 45 H 4.093865 8.312064 9.965494 5.620249 7.048613 46 H 2.435368 6.021937 8.175487 5.638784 4.817339 47 H 5.827340 9.777623 11.616699 3.482228 8.843057 48 H 4.826258 7.940734 10.142545 3.483926 7.210650 11 12 13 14 15 11 C 0.000000 12 C 2.538350 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526027 3.889890 3.056793 0.000000 15 C 1.499974 2.873258 3.846982 2.481472 0.000000 16 C 3.167479 3.064728 1.389845 3.845982 4.482391 17 C 3.535984 3.650477 1.392163 3.571557 4.870062 18 C 3.659461 4.392130 5.858627 4.258245 2.213721 19 C 4.437386 4.369082 2.443070 4.857105 5.814405 20 C 4.710039 4.805334 2.431539 4.633007 6.124471 21 C 4.792797 2.523592 3.431235 5.994644 5.373561 22 C 3.902226 4.469658 6.135489 4.769068 2.429543 23 C 5.049240 5.067667 2.784220 5.160242 6.495631 24 C 4.918050 5.531559 6.989431 5.287750 3.573275 25 C 5.581918 3.463282 3.999576 6.491096 6.155237 26 C 6.147021 6.637419 8.274607 6.576708 4.716044 27 C 5.189021 5.829686 7.006438 5.292673 4.106067 28 C 7.332583 7.778782 9.374332 7.634697 5.959444 29 C 6.546996 7.099668 8.271512 6.555860 5.487785 30 C 7.508753 7.985301 9.377587 7.629857 6.286345 31 C 8.880340 9.313710 10.674654 8.927670 7.694921 32 H 1.090598 2.804990 2.629308 2.153864 2.109321 33 H 2.846184 1.088576 3.443639 4.165110 2.622161 34 H 2.715324 1.085590 2.893383 4.194100 3.009580 35 H 2.152047 4.156555 3.521478 1.086941 2.716865 36 H 2.163905 4.222395 2.681840 1.088718 3.431826 37 H 2.157940 4.687455 3.995970 1.088480 2.727678 38 H 3.217062 2.425608 2.680747 3.752828 3.734830 39 H 3.713663 3.897874 2.124422 3.553981 4.883448 40 H 5.155259 5.039741 3.415726 5.649796 6.464271 41 H 5.584785 5.718840 3.413953 5.321953 6.973252 42 H 4.943209 2.859524 3.755212 6.230402 5.512353 43 H 4.933971 5.326168 7.128818 5.814209 3.485580 44 H 6.436500 4.442904 4.781829 7.211747 7.010089 45 H 6.334674 6.778299 8.536349 6.903504 4.844102 46 H 4.532829 5.264429 6.169672 4.508748 3.696784 47 H 8.270933 8.662840 10.352201 8.616746 6.853838 48 H 7.006265 7.558127 8.525066 6.864975 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615377 6.742378 0.000000 19 C 1.380261 2.780153 7.969881 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407093 4.184550 6.827472 4.135659 4.806545 22 C 6.628391 7.217775 1.368491 7.981927 8.490682 23 C 2.357925 2.380082 8.593447 1.383357 1.382146 24 C 7.882782 7.712200 1.466539 9.226668 9.080717 25 C 4.524169 4.141742 7.339680 5.119435 4.773071 26 C 9.087954 9.062165 2.503223 10.448888 10.429410 27 C 8.080637 7.490837 2.473507 9.369352 8.856321 28 C 10.278263 10.049334 3.768727 11.629369 11.426796 29 C 9.395743 8.652408 3.749721 10.665864 10.004946 30 C 10.421202 9.870817 4.258879 11.732918 11.239281 31 C 11.763436 11.084575 5.685850 13.059137 12.440957 32 H 2.761757 3.825399 4.306044 3.978373 4.790952 33 H 4.117381 4.453921 3.620426 5.440110 5.704632 34 H 2.948042 4.201838 4.640132 4.234935 5.203977 35 H 4.565071 3.785428 4.040202 5.581726 4.945726 36 H 3.391996 2.932284 5.317084 4.167064 3.785124 37 H 4.566444 4.565665 4.302519 5.519597 5.515049 38 H 3.951720 2.849646 4.889349 4.998435 4.158090 39 H 3.342594 1.079652 6.516056 3.859753 2.143161 40 H 2.146629 3.858968 8.634306 1.078866 3.402497 41 H 3.828434 2.159525 8.837019 3.390982 1.079585 42 H 3.347037 4.695006 7.056137 4.011861 5.209855 43 H 7.540487 8.249438 2.209885 8.885552 9.510642 44 H 5.392288 4.655799 8.078531 5.858994 5.169122 45 H 9.207787 9.451631 2.733431 10.575119 10.796473 46 H 7.322566 6.538683 2.658012 8.563334 7.889395 47 H 11.205115 11.073944 4.641720 12.566692 12.451496 48 H 9.735498 8.736762 4.614400 10.947526 10.051575 21 22 23 24 25 21 C 0.000000 22 C 6.789148 0.000000 23 C 4.762070 8.798597 0.000000 24 C 7.882291 2.532677 9.735019 0.000000 25 C 2.086167 7.653683 5.206248 8.108740 0.000000 26 C 8.907697 3.020789 11.032395 1.398810 9.207550 27 C 8.111648 3.764154 9.684043 1.398536 7.999714 28 C 9.986015 4.400317 12.127092 2.417286 10.082431 29 C 9.280490 4.943584 10.909312 2.417778 8.988339 30 C 10.159371 5.203888 12.076013 2.792551 9.986444 31 C 11.412427 6.607491 13.340258 4.219541 11.096621 32 H 4.768270 4.222757 4.825186 5.677404 5.909051 33 H 3.240026 3.777730 6.089206 4.646136 3.879405 34 H 2.643095 4.398657 5.188971 5.923378 4.126216 35 H 6.313809 4.842003 5.709831 4.819741 6.491892 36 H 5.974118 5.788549 4.302576 6.340995 6.424100 37 H 6.864541 4.693798 5.912111 5.331209 7.509905 38 H 3.744699 5.587950 5.046314 5.588228 3.223233 39 H 4.671363 7.182121 3.363702 7.315512 4.221489 40 H 4.585870 8.498550 2.156134 9.954794 5.815741 41 H 5.639017 9.353112 2.136565 9.739179 5.283280 42 H 1.077135 6.816089 4.893392 8.224558 3.142609 43 H 7.505042 1.076257 9.765655 2.938772 8.437255 44 H 3.126886 8.501751 5.732315 8.719316 1.077002 45 H 9.007667 2.723251 11.278544 2.156183 9.526572 46 H 7.524780 4.024164 8.780442 2.138874 7.309587 47 H 10.823573 5.059512 13.114780 3.397059 10.978025 48 H 9.645500 5.881637 11.057982 3.397750 9.138500 26 27 28 29 30 26 C 0.000000 27 C 2.408880 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405011 2.404678 1.398818 1.397613 0.000000 31 C 3.709098 3.709825 2.447073 2.447309 1.426991 32 H 6.799710 6.115552 8.060043 7.489732 8.366105 33 H 5.697507 4.984227 6.802480 6.215417 7.030299 34 H 6.919474 6.431308 8.153861 7.742916 8.521887 35 H 6.168270 4.571743 7.093151 5.752083 6.919091 36 H 7.648420 6.265786 8.688124 7.493852 8.624586 37 H 6.513108 5.466294 7.587173 6.705813 7.675055 38 H 6.888409 5.279203 7.749986 6.355926 7.521759 39 H 8.694017 6.916222 9.573247 7.985611 9.262337 40 H 11.120182 10.203287 12.349199 11.527153 12.540374 41 H 11.113072 9.382164 12.035759 10.451009 11.738704 42 H 9.184658 8.609397 10.342444 9.833754 10.642392 43 H 2.912379 4.307194 4.245362 5.305699 5.284012 44 H 9.820993 8.470019 10.594126 9.350089 10.381551 45 H 1.080751 3.393686 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861643 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862666 2.141808 3.398980 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762825 0.000000 33 H 8.347522 3.321918 0.000000 34 H 9.891049 2.564452 1.773120 0.000000 35 H 8.154562 3.051489 4.236490 4.682871 0.000000 36 H 9.893334 2.504635 4.716484 4.516005 1.771004 37 H 8.972698 2.479604 4.892111 4.822747 1.768408 38 H 8.692966 4.021731 2.539351 3.480363 3.449260 39 H 10.407875 4.271559 4.487451 4.651985 3.446747 40 H 13.893092 4.515335 6.118428 4.701976 6.465941 41 H 12.875872 5.759332 6.552769 6.205840 5.491399 42 H 11.941778 4.685868 3.632966 2.541510 6.705513 43 H 6.617419 5.156687 4.593940 5.158970 5.900081 44 H 11.403857 6.843412 4.766230 5.174157 7.101231 45 H 4.570838 6.836196 5.865024 6.895713 6.652801 46 H 4.586157 5.541057 4.535111 5.966458 3.686328 47 H 2.666694 8.938642 7.669751 8.971574 8.119381 48 H 2.667234 8.011638 6.728102 8.300559 5.950309 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930630 4.789799 0.000000 39 H 3.049374 4.601066 2.388799 0.000000 40 H 4.991424 6.190267 5.969489 4.938538 0.000000 41 H 4.431858 6.197473 4.713961 2.494736 4.285381 42 H 6.209021 6.989434 4.556517 5.338144 4.226638 43 H 6.830720 5.667200 6.562970 8.233752 9.336189 44 H 7.100969 8.264488 3.740770 4.579017 6.583859 45 H 7.983046 6.760885 7.384958 9.195099 11.159218 46 H 5.409448 4.816011 4.413090 5.909748 9.447342 47 H 9.682693 8.515720 8.761868 10.623744 13.249900 48 H 7.714741 7.085808 6.473842 7.966057 11.864728 41 42 43 44 45 41 H 0.000000 42 H 6.128391 0.000000 43 H 10.391945 7.462638 0.000000 44 H 5.479765 4.155134 9.288900 0.000000 45 H 11.553192 9.164795 2.250780 10.217451 0.000000 46 H 8.368607 8.082554 4.773569 7.752442 4.281213 47 H 13.082160 11.135042 4.694802 11.497456 2.449592 48 H 10.391736 10.284756 6.323480 9.390970 4.943329 46 47 48 46 H 0.000000 47 H 4.941899 0.000000 48 H 2.475255 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897538 0.0621761 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1200631514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0802405593 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000004 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3316 2794. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2789 2523. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 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 0.000000457 -0.000003250 -0.000002132 2 9 0.000000220 -0.000003582 -0.000000993 3 9 0.000000324 -0.000000233 -0.000000733 4 8 -0.000000294 0.000001617 0.000000622 5 7 -0.000000210 -0.000001815 0.000002720 6 7 0.000000549 0.000000297 -0.000001269 7 7 -0.000001278 -0.000000493 0.000003754 8 7 -0.000000751 -0.000002042 0.000005229 9 7 -0.000000457 0.000005403 0.000000762 10 6 0.000000150 -0.000000224 -0.000000159 11 6 0.000000530 -0.000000681 -0.000001873 12 6 -0.000000156 -0.000001716 0.000001559 13 6 0.000000078 -0.000000231 -0.000000321 14 6 0.000000738 0.000000869 -0.000003326 15 6 0.000000581 -0.000001214 -0.000001671 16 6 0.000000091 -0.000002034 -0.000000337 17 6 -0.000000122 0.000001334 -0.000000109 18 6 0.000000171 -0.000000496 -0.000001332 19 6 0.000000451 -0.000001928 -0.000000801 20 6 -0.000000046 0.000001340 -0.000000117 21 6 -0.000001192 -0.000003308 0.000003753 22 6 0.000000706 -0.000002662 -0.000001821 23 6 0.000000038 -0.000000228 -0.000000891 24 6 0.000000197 0.000000631 -0.000000721 25 6 -0.000001310 -0.000000794 0.000005395 26 6 0.000000161 -0.000000061 -0.000000919 27 6 0.000000003 0.000002605 -0.000000560 28 6 -0.000000064 0.000001064 -0.000000155 29 6 -0.000000428 0.000003763 -0.000000075 30 6 -0.000000175 0.000003146 -0.000000094 31 6 0.000000053 0.000004301 0.000000232 32 1 0.000000672 -0.000001965 -0.000002508 33 1 -0.000000332 -0.000001660 0.000001746 34 1 -0.000000060 -0.000003468 0.000000732 35 1 0.000000593 0.000002331 -0.000002733 36 1 0.000000782 0.000001345 -0.000003358 37 1 0.000001083 0.000000769 -0.000004625 38 1 -0.000000583 0.000001349 0.000001960 39 1 -0.000000155 0.000002623 0.000000381 40 1 0.000000407 -0.000003260 -0.000001229 41 1 -0.000000115 0.000002684 0.000000061 42 1 -0.000000631 -0.000004579 0.000003152 43 1 0.000000567 -0.000003453 -0.000001664 44 1 -0.000001537 0.000000350 0.000006354 45 1 0.000000379 -0.000001495 -0.000001293 46 1 0.000000033 0.000003110 -0.000000387 47 1 0.000000169 0.000000645 -0.000000492 48 1 -0.000000287 0.000005297 0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006354 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000107 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -1.73D-11 DEPred=-5.38D-11 R= 3.21D-01 Trust test= 3.21D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.01958291D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44486 0.55514 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 -0.00000 0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 0.00000 -0.00000 2.19092 R16 2.93600 0.00000 -0.00000 0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 0.00000 2.05711 R23 2.05147 0.00000 -0.00000 0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 -0.00000 0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.890470D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573149 2.602392 2 9 0 -3.555969 -0.942279 1.735038 3 9 0 -6.925336 -0.954862 -1.503817 4 8 0 -0.782272 0.312694 -1.216026 5 7 0 -2.180291 1.986193 0.808055 6 7 0 1.562388 -1.045275 0.237840 7 7 0 -1.971448 2.726874 -0.301215 8 7 0 -3.793191 3.458423 0.801942 9 7 0 8.655587 0.780381 -1.744307 10 6 0 -1.502350 -0.185897 -0.116564 11 6 0 -0.864619 -1.548204 0.272389 12 6 0 -1.373808 0.812792 1.053185 13 6 0 -2.968284 -0.396081 -0.486351 14 6 0 -0.773466 -2.475642 -0.936043 15 6 0 0.490713 -1.367159 0.889009 16 6 0 -3.929219 -0.766707 0.446875 17 6 0 -3.407847 -0.222467 -1.795840 18 6 0 2.654878 -0.936536 1.066529 19 6 0 -5.260993 -0.960871 0.140615 20 6 0 -4.735422 -0.407285 -2.156525 21 6 0 -3.275431 2.425732 1.441475 22 6 0 2.395062 -1.185961 2.386775 23 6 0 -5.638974 -0.773572 -1.176855 24 6 0 3.951082 -0.572953 0.484809 25 6 0 -2.963690 3.596885 -0.256557 26 6 0 5.120253 -0.544657 1.252212 27 6 0 4.025850 -0.245127 -0.872705 28 6 0 6.330431 -0.196249 0.684973 29 6 0 5.231519 0.103979 -1.451138 30 6 0 6.392606 0.130795 -0.673655 31 6 0 7.641075 0.489360 -1.264468 32 1 0 -1.520552 -1.988214 1.024418 33 1 0 -0.330061 1.111112 1.134389 34 1 0 -1.696963 0.379130 1.994468 35 1 0 -0.096415 -2.052492 -1.673597 36 1 0 -1.753599 -2.609434 -1.390738 37 1 0 -0.395695 -3.450296 -0.632520 38 1 0 -1.018352 1.250874 -1.305908 39 1 0 -2.679190 0.058520 -2.541328 40 1 0 -5.972366 -1.243667 0.900830 41 1 0 -5.069642 -0.271734 -3.174085 42 1 0 -3.644189 1.973889 2.347056 43 1 0 3.069485 -1.163950 3.225226 44 1 0 -3.084430 4.355394 -1.011552 45 1 0 5.089820 -0.802456 2.301325 46 1 0 3.122197 -0.267680 -1.463149 47 1 0 7.229047 -0.178158 1.284240 48 1 0 5.281164 0.356804 -2.500343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720036 4.673647 0.000000 4 O 4.523457 4.239945 6.279073 0.000000 5 N 4.942802 3.365670 6.042352 2.975224 0.000000 6 N 2.557727 5.333834 8.665045 3.074936 4.850008 7 N 5.855483 4.485502 6.288278 2.842408 1.350076 8 N 7.009342 4.504788 5.882511 4.799317 2.183792 9 N 9.330047 12.813880 15.679097 9.464196 11.197535 10 C 3.789005 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122475 6.343442 2.384345 3.809185 12 C 3.545637 2.882191 6.362572 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823411 14 C 3.953882 4.150687 6.362440 2.802371 4.992895 15 C 1.743993 4.155950 7.803422 2.978853 4.287864 16 C 5.207841 1.352592 3.580129 3.719357 3.281411 17 C 6.196305 3.606545 3.604776 2.741573 3.628407 18 C 2.534033 6.246723 9.919048 4.310989 5.655794 19 C 6.517455 2.334446 2.339708 4.849885 4.315251 20 C 7.349437 4.101414 2.349807 4.126779 4.587611 21 C 5.786415 3.392401 5.781433 4.212254 1.339309 22 C 1.710950 5.991570 10.102472 5.032056 5.786948 23 C 7.459578 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619402 11.063316 5.107039 6.651875 25 C 6.974147 4.992119 6.161874 4.057718 2.083613 26 C 4.695259 8.698739 12.363664 6.455002 7.739536 27 C 4.961884 8.048001 10.992293 4.852532 6.805874 28 C 6.066075 9.969960 13.456658 7.379930 8.786955 29 C 6.276553 9.405654 12.202994 6.022004 7.973808 30 C 6.749782 10.292106 13.387883 7.197648 8.895646 31 C 8.172932 11.679916 14.639788 8.425339 10.148649 32 H 2.789930 2.396222 6.055698 3.295273 4.034597 33 H 3.242019 3.870875 7.397705 2.523176 2.072585 34 H 3.183076 2.295502 6.430662 3.338914 2.055196 35 H 4.383792 4.981956 6.918655 2.504770 5.178041 36 H 4.821774 3.974723 5.431138 3.084288 5.112391 37 H 3.909454 4.677907 7.044329 3.827534 5.900462 38 H 5.133277 4.527337 6.308478 0.971594 2.521832 39 H 6.389694 4.478577 4.486996 2.327945 3.896561 40 H 6.934938 2.574046 2.602669 5.817251 4.982012 41 H 8.297133 5.180765 2.588447 4.749430 5.413319 42 H 5.647102 2.981004 5.845745 4.862683 2.124070 43 H 2.443399 6.794589 11.059114 6.061454 6.582268 44 H 7.928029 5.985938 6.572192 4.656734 3.121146 45 H 4.425354 8.665443 12.604218 6.935184 7.928488 46 H 4.888334 7.435146 10.071088 3.955096 6.193116 47 H 6.764522 10.821445 14.447253 8.406753 9.666789 48 H 7.096623 9.885393 12.317150 6.198119 8.323083 6 7 8 9 10 6 N 0.000000 7 N 5.196891 0.000000 8 N 7.020237 2.251859 0.000000 9 N 7.587846 10.899781 12.985660 0.000000 10 C 3.202616 2.956076 4.401440 10.332808 0.000000 11 C 2.478809 4.453132 5.824369 10.006184 1.553662 12 C 3.569096 2.419770 3.593870 10.412290 1.543442 13 C 4.633885 3.283415 4.146972 11.750783 1.526396 14 C 2.979961 5.376276 6.881312 10.008098 2.538849 15 C 1.294650 4.923411 6.453344 8.843724 2.525640 16 C 5.502639 4.074017 4.242204 12.867482 2.558221 17 C 5.432871 3.604963 4.521716 12.105156 2.540123 18 C 1.375531 6.057572 7.807897 6.845226 4.386993 19 C 6.824596 4.961430 4.703398 14.151187 3.846314 20 C 6.767749 4.572165 4.958228 13.449892 3.829258 21 C 6.074629 2.197277 1.320427 12.458154 3.520214 22 C 2.308910 6.449959 7.897877 7.754129 4.738845 23 C 7.344031 5.144961 5.023180 14.389971 4.310597 24 C 2.447436 6.825178 8.736494 5.378926 5.500125 25 C 6.502265 1.320401 1.351911 12.047975 4.057653 26 C 3.733360 7.962931 9.781456 4.820108 6.772084 27 C 2.818189 6.717661 8.812385 4.821393 5.579986 28 C 4.863641 8.856546 10.763737 3.501652 7.873691 29 C 4.199519 7.751428 9.888077 3.502529 6.870961 30 C 5.054204 8.765600 10.816698 2.586376 7.920920 31 C 6.446896 9.916397 11.992824 1.159385 9.239907 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005855 2.714000 4.196863 9.441300 2.149738 34 H 3.967120 3.295058 3.911308 11.014298 2.193988 35 H 2.723913 5.314275 7.082699 9.199332 2.808057 36 H 4.011811 5.450753 6.766585 10.952945 2.749578 37 H 3.221140 6.383588 7.831415 10.052881 3.485283 38 H 3.783606 2.023951 4.125050 9.695291 1.926942 39 H 5.189712 3.555154 4.896712 11.385670 2.706321 40 H 7.566467 5.763459 5.183458 15.002351 4.704786 41 H 7.498227 5.181104 5.599302 13.839549 4.699082 42 H 6.377506 3.221550 2.147886 13.017227 3.914278 43 H 3.348119 7.279100 8.621772 7.725363 5.746809 44 H 7.233334 2.096517 2.143750 12.294131 4.891555 45 H 4.093863 8.312093 9.965497 5.620250 7.048619 46 H 2.435369 6.021849 8.175395 5.638784 4.817304 47 H 5.827339 9.777627 11.616672 3.482228 8.843054 48 H 4.826258 7.940641 10.142438 3.483926 7.210617 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889889 3.056799 0.000000 15 C 1.499975 2.873252 3.846982 2.481472 0.000000 16 C 3.167483 3.064726 1.389845 3.845997 4.482390 17 C 3.535980 3.650481 1.392163 3.571555 4.870062 18 C 3.659461 4.392111 5.858624 4.258249 2.213720 19 C 4.437390 4.369081 2.443070 4.857121 5.814404 20 C 4.710036 4.805338 2.431539 4.633009 6.124470 21 C 4.792801 2.523592 3.431251 5.994655 5.373554 22 C 3.902226 4.469660 6.135491 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160252 6.495630 24 C 4.918050 5.531527 6.989425 5.287760 3.573275 25 C 5.581919 3.463282 3.999576 6.491099 6.155238 26 C 6.147020 6.637403 8.274606 6.576708 4.716043 27 C 5.189021 5.829627 7.006423 5.292697 4.106067 28 C 7.332582 7.778756 9.374328 7.634702 5.959443 29 C 6.546997 7.099606 8.271496 6.555885 5.487785 30 C 7.508752 7.985255 9.377577 7.629873 6.286344 31 C 8.880340 9.313659 10.674642 8.927688 7.694921 32 H 1.090598 2.804994 2.629304 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165106 2.622157 34 H 2.715321 1.085590 2.893385 4.194099 3.009567 35 H 2.152047 4.156551 3.521489 1.086941 2.716864 36 H 2.163905 4.222396 2.681847 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425610 2.680741 3.752824 3.734841 39 H 3.713655 3.897880 2.124422 3.553970 4.883447 40 H 5.155265 5.039739 3.415726 5.649816 6.464270 41 H 5.584780 5.718845 3.413953 5.321951 6.973251 42 H 4.943216 2.859524 3.755237 6.230418 5.512342 43 H 4.933971 5.326173 7.128820 5.814204 3.485580 44 H 6.436500 4.442904 4.781825 7.211748 7.010092 45 H 6.334672 6.778302 8.536353 6.903494 4.844101 46 H 4.532830 5.264354 6.169650 4.508784 3.696784 47 H 8.270932 8.662823 10.352200 8.616746 6.853837 48 H 7.006266 7.558052 8.525045 6.865009 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615371 6.742379 0.000000 19 C 1.380260 2.780153 7.969876 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407101 4.184579 6.827444 4.135671 4.806576 22 C 6.628387 7.217779 1.368491 7.981922 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882773 7.712200 1.466539 9.226661 9.080718 25 C 4.524157 4.141753 7.339671 5.119422 4.773080 26 C 9.087949 9.062169 2.503222 10.448883 10.429415 27 C 8.080622 7.490830 2.473507 9.369342 8.856319 28 C 10.278255 10.049337 3.768726 11.629363 11.426800 29 C 9.395726 8.652400 3.749720 10.665852 10.004943 30 C 10.421188 9.870814 4.258879 11.732909 11.239282 31 C 11.763422 11.084572 5.685850 13.059127 12.440958 32 H 2.761758 3.825388 4.306044 3.978371 4.790942 33 H 4.117379 4.453924 3.620404 5.440110 5.704635 34 H 2.948042 4.201842 4.640104 4.234936 5.203982 35 H 4.565088 3.785435 4.040205 5.581745 4.945737 36 H 3.392018 2.932278 5.317087 4.167087 3.785123 37 H 4.566457 4.565660 4.302529 5.519611 5.515047 38 H 3.951712 2.849640 4.889359 4.998425 4.158083 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634299 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347058 4.695042 7.056101 4.011889 5.209897 43 H 7.540483 8.249443 2.209884 8.885546 9.510645 44 H 5.392272 4.655805 8.078527 5.858976 5.169125 45 H 9.207786 9.451639 2.733431 10.575117 10.796480 46 H 7.322547 6.538670 2.658011 8.563321 7.889388 47 H 11.205109 11.073950 4.641720 12.566688 12.451502 48 H 9.735478 8.736750 4.614400 10.947512 10.051569 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762094 8.798594 0.000000 24 C 7.882247 2.532677 9.735017 0.000000 25 C 2.086167 7.653695 5.206245 8.108714 0.000000 26 C 8.907668 3.020790 11.032395 1.398810 9.207545 27 C 8.111573 3.764153 9.684038 1.398536 7.999648 28 C 9.985974 4.400317 12.127092 2.417286 10.082412 29 C 9.280407 4.943583 10.909306 2.417778 8.988263 30 C 10.159304 5.203887 12.076010 2.792551 9.986393 31 C 11.412352 6.607490 13.340255 4.219541 11.096560 32 H 4.768276 4.222755 4.825179 5.677405 5.909050 33 H 3.240021 3.777739 6.089207 4.646097 3.879407 34 H 2.643093 4.398646 5.188975 5.923339 4.126216 35 H 6.313819 4.841999 5.709847 4.819749 6.491897 36 H 5.974136 5.788546 4.302590 6.341003 6.424102 37 H 6.864550 4.693792 5.912117 5.331229 7.509907 38 H 3.744705 5.587975 5.046304 5.588228 3.223236 39 H 4.671393 7.182128 3.363702 7.315515 4.221510 40 H 4.585875 8.498542 2.156134 9.954785 5.815722 41 H 5.639052 9.353116 2.136565 9.739183 5.283296 42 H 1.077135 6.816067 4.893430 8.224506 3.142609 43 H 7.505035 1.076257 9.765653 2.938771 8.437272 44 H 3.126886 8.501769 5.732305 8.719296 1.077002 45 H 9.007662 2.723252 11.278546 2.156183 9.526594 46 H 7.524690 4.024162 8.780434 2.138874 7.309498 47 H 10.823541 5.059513 13.114781 3.397059 10.978019 48 H 9.645399 5.881636 11.057975 3.397750 9.138398 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447309 1.426991 32 H 6.799709 6.115554 8.060043 7.489735 8.366106 33 H 5.697489 4.984152 6.802450 6.215340 7.030242 34 H 6.919449 6.431249 8.153827 7.742854 8.521836 35 H 6.168269 4.571768 7.093154 5.752107 6.919105 36 H 7.648420 6.265807 8.688128 7.493873 8.624600 37 H 6.513113 5.466339 7.587185 6.705860 7.675086 38 H 6.888424 5.279172 7.749993 6.355891 7.521744 39 H 8.694025 6.916217 9.573254 7.985606 9.262338 40 H 11.120175 10.203275 12.349190 11.527140 12.540362 41 H 11.113080 9.382165 12.035767 10.451011 11.738710 42 H 9.184617 8.609319 10.342391 9.833668 10.642318 43 H 2.912380 4.307192 4.245362 5.305697 5.284011 44 H 9.820996 8.469956 10.594114 9.350015 10.381504 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141808 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347461 3.321925 0.000000 34 H 9.890995 2.564456 1.773120 0.000000 35 H 8.154578 3.051489 4.236480 4.682867 0.000000 36 H 9.893350 2.504636 4.716480 4.516010 1.771004 37 H 8.972732 2.479603 4.892108 4.822745 1.768408 38 H 8.692946 4.021730 2.539356 3.480364 3.449259 39 H 10.407875 4.271546 4.487455 4.651990 3.446746 40 H 13.893080 4.515337 6.118426 4.701977 6.465963 41 H 12.875878 5.759320 6.552773 6.205846 5.491407 42 H 11.941696 4.685879 3.632958 2.541507 6.705527 43 H 6.617418 5.156686 4.593954 5.158962 5.900075 44 H 11.403800 6.843409 4.766233 5.174157 7.101235 45 H 4.570838 6.836193 5.865031 6.895704 6.652791 46 H 4.586157 5.541061 4.535015 5.966388 3.686367 47 H 2.666694 8.938641 7.669732 8.971548 8.119379 48 H 2.667234 8.011642 6.728009 8.300488 5.950342 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930618 4.789797 0.000000 39 H 3.049353 4.601053 2.388797 0.000000 40 H 4.991452 6.190285 5.969479 4.938538 0.000000 41 H 4.431851 6.197466 4.713954 2.494737 4.285381 42 H 6.209048 6.989447 4.556525 5.338179 4.226659 43 H 6.830716 5.667191 6.562999 8.233762 9.336179 44 H 7.100966 8.264488 3.740772 4.579035 6.583834 45 H 7.983037 6.760871 7.384989 9.195112 11.159212 46 H 5.409477 4.816073 4.413035 5.909735 9.447329 47 H 9.682693 8.515724 8.761883 10.623754 13.249892 48 H 7.714771 7.085867 6.473789 7.966046 11.864714 41 42 43 44 45 41 H 0.000000 42 H 6.128436 0.000000 43 H 10.391949 7.462615 0.000000 44 H 5.479775 4.155134 9.288924 0.000000 45 H 11.553200 9.164775 2.250784 10.217482 0.000000 46 H 8.368605 8.082467 4.773566 7.752353 4.281213 47 H 13.082170 11.134997 4.694803 11.497460 2.449592 48 H 10.391736 10.284657 6.323477 9.390867 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897530 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1206891587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0808665783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2261. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 807 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2261. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 807 237. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000669 -0.000003368 -0.000002052 2 9 0.000000388 -0.000003608 -0.000000938 3 9 0.000000231 -0.000000247 -0.000000785 4 8 -0.000000195 0.000001385 0.000000623 5 7 -0.000000718 -0.000001913 0.000003120 6 7 0.000000346 0.000000184 -0.000001434 7 7 -0.000000889 -0.000000250 0.000004009 8 7 -0.000001129 -0.000002474 0.000005173 9 7 -0.000000421 0.000005315 0.000000744 10 6 0.000000039 -0.000000362 0.000000005 11 6 0.000000466 -0.000000668 -0.000001998 12 6 -0.000000245 -0.000001933 0.000001352 13 6 0.000000083 -0.000000326 -0.000000215 14 6 0.000000757 0.000001046 -0.000003256 15 6 0.000000494 -0.000001053 -0.000001790 16 6 0.000000176 -0.000001954 -0.000000757 17 6 -0.000000069 0.000001343 0.000000014 18 6 0.000000296 -0.000000600 -0.000001325 19 6 0.000000328 -0.000001968 -0.000000914 20 6 -0.000000040 0.000001388 -0.000000146 21 6 -0.000000767 -0.000003068 0.000003667 22 6 0.000000491 -0.000002506 -0.000001598 23 6 0.000000147 -0.000000283 -0.000000577 24 6 0.000000207 0.000000666 -0.000000893 25 6 -0.000001346 -0.000000575 0.000005303 26 6 0.000000203 -0.000000017 -0.000000879 27 6 -0.000000027 0.000002555 -0.000000432 28 6 0.000000079 0.000001180 -0.000000450 29 6 -0.000000197 0.000003761 -0.000000032 30 6 -0.000000129 0.000003084 -0.000000029 31 6 -0.000000172 0.000004366 0.000000340 32 1 0.000000696 -0.000001938 -0.000002529 33 1 -0.000000343 -0.000001682 0.000001706 34 1 -0.000000037 -0.000003333 0.000000726 35 1 0.000000560 0.000002280 -0.000002697 36 1 0.000000771 0.000001335 -0.000003379 37 1 0.000001094 0.000000738 -0.000004624 38 1 -0.000000540 0.000001496 0.000001929 39 1 -0.000000191 0.000002627 0.000000364 40 1 0.000000445 -0.000003267 -0.000001260 41 1 -0.000000122 0.000002697 0.000000035 42 1 -0.000000545 -0.000004481 0.000003040 43 1 0.000000537 -0.000003444 -0.000001656 44 1 -0.000001551 0.000000362 0.000006347 45 1 0.000000368 -0.000001473 -0.000001261 46 1 -0.000000014 0.000003076 -0.000000404 47 1 0.000000110 0.000000657 -0.000000506 48 1 -0.000000292 0.000005246 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006347 RMS 0.000001916 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 0.000000019 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= -1.68D-11 DEPred=-5.89D-11 R= 2.86D-01 Trust test= 2.86D-01 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-5.84332621D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13887 D102 0.00939 -0.00000 0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 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 0.000016 0.000004 NO Predicted change in Energy=-2.770359D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573135 2.602392 2 9 0 -3.555971 -0.942292 1.735034 3 9 0 -6.925332 -0.954866 -1.503828 4 8 0 -0.782272 0.312705 -1.216018 5 7 0 -2.180300 1.986192 0.808066 6 7 0 1.562390 -1.045272 0.237838 7 7 0 -1.971454 2.726881 -0.301199 8 7 0 -3.793209 3.458414 0.801950 9 7 0 8.655596 0.780353 -1.744316 10 6 0 -1.502351 -0.185892 -0.116560 11 6 0 -0.864617 -1.548199 0.272389 12 6 0 -1.373815 0.812792 1.053193 13 6 0 -2.968284 -0.396079 -0.486351 14 6 0 -0.773463 -2.475633 -0.936047 15 6 0 0.490715 -1.367152 0.889009 16 6 0 -3.929219 -0.766713 0.446871 17 6 0 -3.407845 -0.222458 -1.795839 18 6 0 2.654880 -0.936530 1.066528 19 6 0 -5.260992 -0.960880 0.140608 20 6 0 -4.735419 -0.407278 -2.156529 21 6 0 -3.275447 2.425723 1.441481 22 6 0 2.395063 -1.185947 2.386775 23 6 0 -5.638972 -0.773574 -1.176862 24 6 0 3.951085 -0.572952 0.484807 25 6 0 -2.963701 3.596886 -0.256543 26 6 0 5.120253 -0.544637 1.252214 27 6 0 4.025858 -0.245153 -0.872713 28 6 0 6.330432 -0.196236 0.684974 29 6 0 5.231529 0.103946 -1.451148 30 6 0 6.392613 0.130781 -0.673660 31 6 0 7.641083 0.489339 -1.264475 32 1 0 -1.520549 -1.988212 1.024416 33 1 0 -0.330069 1.111116 1.134401 34 1 0 -1.696971 0.379126 1.994474 35 1 0 -0.096413 -2.052478 -1.673600 36 1 0 -1.753596 -2.609426 -1.390741 37 1 0 -0.395689 -3.450287 -0.632527 38 1 0 -1.018352 1.250885 -1.305897 39 1 0 -2.679187 0.058537 -2.541325 40 1 0 -5.972365 -1.243684 0.900819 41 1 0 -5.069637 -0.271721 -3.174087 42 1 0 -3.644208 1.973873 2.347057 43 1 0 3.069485 -1.163934 3.225226 44 1 0 -3.084440 4.355399 -1.011535 45 1 0 5.089816 -0.802413 2.301332 46 1 0 3.122209 -0.267720 -1.463161 47 1 0 7.229046 -0.178129 1.284245 48 1 0 5.281178 0.356751 -2.500358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720037 4.673647 0.000000 4 O 4.523450 4.239945 6.279073 0.000000 5 N 4.942794 3.365674 6.042351 2.975224 0.000000 6 N 2.557727 5.333837 8.665045 3.074938 4.850017 7 N 5.855472 4.485507 6.288282 2.842410 1.350076 8 N 7.009335 4.504790 5.882504 4.799314 2.183792 9 N 9.330047 12.813889 15.679099 9.464204 11.197560 10 C 3.789001 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122473 6.343442 2.384345 3.809185 12 C 3.545629 2.882192 6.362571 2.397776 1.444774 13 C 4.969483 2.361838 4.123801 2.411107 2.823411 14 C 3.953886 4.150681 6.362437 2.802372 4.992895 15 C 1.743993 4.155951 7.803422 2.978851 4.287866 16 C 5.207840 1.352592 3.580129 3.719357 3.281412 17 C 6.196304 3.606545 3.604776 2.741574 3.628405 18 C 2.534033 6.246727 9.919049 4.310988 5.655800 19 C 6.517456 2.334446 2.339707 4.849886 4.315252 20 C 7.349436 4.101414 2.349807 4.126779 4.587609 21 C 5.786409 3.392402 5.781426 4.212252 1.339309 22 C 1.710950 5.991572 10.102473 5.032051 5.786946 23 C 7.459579 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619407 11.063317 5.107041 6.651887 25 C 6.974138 4.992123 6.161874 4.057717 2.083613 26 C 4.695259 8.698741 12.363663 6.454998 7.739537 27 C 4.961884 8.048011 10.992296 4.852544 6.805903 28 C 6.066074 9.969964 13.456658 7.379929 8.786962 29 C 6.276553 9.405665 12.202997 6.022015 7.973839 30 C 6.749782 10.292114 13.387885 7.197653 8.895667 31 C 8.172932 11.679924 14.639791 8.425346 10.148673 32 H 2.789931 2.396220 6.055700 3.295273 4.034597 33 H 3.242008 3.870876 7.397704 2.523176 2.072585 34 H 3.183070 2.295503 6.430662 3.338914 2.055196 35 H 4.383796 4.981951 6.918650 2.504771 5.178041 36 H 4.821777 3.974715 5.431134 3.084291 5.112390 37 H 3.909461 4.677902 7.044326 3.827534 5.900462 38 H 5.133267 4.527338 6.308481 0.971594 2.521832 39 H 6.389692 4.478577 4.486996 2.327945 3.896558 40 H 6.934939 2.574046 2.602669 5.817252 4.982014 41 H 8.297132 5.180765 2.588447 4.749431 5.413316 42 H 5.647098 2.981003 5.845734 4.862681 2.124070 43 H 2.443399 6.794591 11.059115 6.061448 6.582264 44 H 7.928019 5.985942 6.572193 4.656733 3.121146 45 H 4.425354 8.665442 12.604217 6.935176 7.928478 46 H 4.888335 7.435158 10.071092 3.955116 6.193157 47 H 6.764522 10.821448 14.447252 8.406750 9.666790 48 H 7.096623 9.885406 12.317155 6.198136 8.323124 6 7 8 9 10 6 N 0.000000 7 N 5.196899 0.000000 8 N 7.020246 2.251859 0.000000 9 N 7.587847 10.899805 12.985693 0.000000 10 C 3.202619 2.956078 4.401437 10.332817 0.000000 11 C 2.478809 4.453134 5.824367 10.006184 1.553662 12 C 3.569105 2.419770 3.593870 10.412310 1.543442 13 C 4.633887 3.283418 4.146967 11.750790 1.526396 14 C 2.979958 5.376278 6.881308 10.008092 2.538848 15 C 1.294650 4.923411 6.453345 8.843725 2.525640 16 C 5.502641 4.074022 4.242202 12.867490 2.558221 17 C 5.432873 3.604965 4.521706 12.105160 2.540123 18 C 1.375531 6.057575 7.807904 6.845227 4.386994 19 C 6.824597 4.961435 4.703395 14.151193 3.846314 20 C 6.767749 4.572166 4.958218 13.449895 3.829258 21 C 6.074639 2.197278 1.320427 12.458184 3.520212 22 C 2.308910 6.449953 7.897877 7.754130 4.738843 23 C 7.344032 5.144965 5.023172 14.389975 4.310597 24 C 2.447436 6.825187 8.736508 5.378926 5.500129 25 C 6.502273 1.320401 1.351911 12.048004 4.057653 26 C 3.733360 7.962928 9.781459 4.820108 6.772084 27 C 2.818189 6.717690 8.812418 4.821393 5.579998 28 C 4.863642 8.856549 10.763747 3.501652 7.873693 29 C 4.199519 7.751460 9.888114 3.502529 6.870973 30 C 5.054204 8.765618 10.816724 2.586376 7.920927 31 C 6.446897 9.916419 11.992854 1.159385 9.239915 32 H 3.318487 4.918605 5.905947 10.903429 2.133194 33 H 3.005867 2.713999 4.196864 9.441324 2.149738 34 H 3.967130 3.295058 3.911308 11.014317 2.193988 35 H 2.723910 5.314277 7.082695 9.199326 2.808056 36 H 4.011808 5.450756 6.766579 10.952940 2.749578 37 H 3.221134 6.383590 7.831412 10.052868 3.485283 38 H 3.783608 2.023952 4.125049 9.695303 1.926942 39 H 5.189713 3.555153 4.896702 11.385674 2.706322 40 H 7.566469 5.763465 5.183456 15.002357 4.704786 41 H 7.498227 5.181105 5.599290 13.839550 4.699082 42 H 6.377516 3.221550 2.147886 13.017258 3.914274 43 H 3.348119 7.279092 8.621771 7.725363 5.746806 44 H 7.233340 2.096517 2.143750 12.294160 4.891554 45 H 4.093864 8.312077 9.965487 5.620250 7.048614 46 H 2.435368 6.021893 8.175439 5.638784 4.817321 47 H 5.827340 9.777623 11.616675 3.482228 8.843054 48 H 4.826258 7.940685 10.142487 3.483926 7.210632 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056797 0.000000 15 C 1.499975 2.873254 3.846982 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845993 4.482391 17 C 3.535981 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392117 5.858625 4.258248 2.213720 19 C 4.437389 4.369081 2.443070 4.857116 5.814404 20 C 4.710037 4.805337 2.431539 4.633008 6.124470 21 C 4.792800 2.523592 3.431246 5.994652 5.373556 22 C 3.902226 4.469658 6.135490 4.769066 2.429543 23 C 5.049240 5.067668 2.784220 5.160249 6.495630 24 C 4.918050 5.531538 6.989428 5.287757 3.573275 25 C 5.581919 3.463282 3.999575 6.491098 6.155238 26 C 6.147021 6.637405 8.274606 6.576710 4.716044 27 C 5.189021 5.829651 7.006431 5.292687 4.106067 28 C 7.332582 7.778762 9.374329 7.634702 5.959444 29 C 6.546997 7.099631 8.271505 6.555875 5.487785 30 C 7.508753 7.985271 9.377582 7.629868 6.286345 31 C 8.880341 9.313678 10.674648 8.927682 7.694921 32 H 1.090598 2.804993 2.629305 2.153864 2.109321 33 H 2.846184 1.088576 3.443639 4.165107 2.622159 34 H 2.715322 1.085590 2.893384 4.194099 3.009570 35 H 2.152047 4.156553 3.521485 1.086941 2.716865 36 H 2.163905 4.222395 2.681845 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217063 2.425610 2.680742 3.752826 3.734838 39 H 3.713657 3.897878 2.124422 3.553973 4.883448 40 H 5.155263 5.039740 3.415726 5.649811 6.464270 41 H 5.584782 5.718843 3.413953 5.321952 6.973252 42 H 4.943214 2.859524 3.755229 6.230413 5.512345 43 H 4.933971 5.326171 7.128819 5.814206 3.485580 44 H 6.436500 4.442904 4.781825 7.211748 7.010092 45 H 6.334673 6.778294 8.536350 6.903501 4.844101 46 H 4.532829 5.264387 6.169662 4.508768 3.696784 47 H 8.270933 8.662824 10.352200 8.616749 6.853837 48 H 7.006266 7.558084 8.525057 6.864994 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615373 6.742379 0.000000 19 C 1.380260 2.780153 7.969878 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407098 4.184571 6.827453 4.135667 4.806567 22 C 6.628387 7.217778 1.368491 7.981923 8.490683 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882777 7.712201 1.466539 9.226664 9.080719 25 C 4.524159 4.141749 7.339675 5.119425 4.773076 26 C 9.087950 9.062167 2.503223 10.448884 10.429413 27 C 8.080630 7.490836 2.473507 9.369348 8.856322 28 C 10.278257 10.049336 3.768727 11.629365 11.426799 29 C 9.395735 8.652406 3.749720 10.665859 10.004947 30 C 10.421194 9.870817 4.258879 11.732914 11.239284 31 C 11.763429 11.084575 5.685850 13.059132 12.440960 32 H 2.761758 3.825391 4.306044 3.978372 4.790945 33 H 4.117380 4.453923 3.620411 5.440110 5.704634 34 H 2.948042 4.201841 4.640112 4.234936 5.203981 35 H 4.565083 3.785432 4.040204 5.581739 4.945734 36 H 3.392012 2.932280 5.317086 4.167081 3.785123 37 H 4.566454 4.565661 4.302526 5.519607 5.515047 38 H 3.951714 2.849642 4.889357 4.998427 4.158085 39 H 3.342594 1.079652 6.516059 3.859753 2.143161 40 H 2.146629 3.858968 8.634301 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347051 4.695032 7.056111 4.011881 5.209885 43 H 7.540484 8.249441 2.209884 8.885548 9.510644 44 H 5.392275 4.655802 8.078530 5.858979 5.169123 45 H 9.207784 9.451635 2.733431 10.575116 10.796476 46 H 7.322557 6.538679 2.658012 8.563329 7.889395 47 H 11.205110 11.073948 4.641720 12.566688 12.451500 48 H 9.735489 8.736758 4.614400 10.947520 10.051576 21 22 23 24 25 21 C 0.000000 22 C 6.789140 0.000000 23 C 4.762086 8.798595 0.000000 24 C 7.882262 2.532677 9.735018 0.000000 25 C 2.086167 7.653690 5.206244 8.108725 0.000000 26 C 8.907673 3.020789 11.032395 1.398810 9.207544 27 C 8.111605 3.764153 9.684042 1.398536 7.999679 28 C 9.985984 4.400316 12.127093 2.417286 10.082417 29 C 9.280442 4.943584 10.909311 2.417778 8.988299 30 C 10.159329 5.203887 12.076013 2.792551 9.986415 31 C 11.412380 6.607491 13.340258 4.219542 11.096586 32 H 4.768274 4.222756 4.825181 5.677404 5.909050 33 H 3.240022 3.777735 6.089207 4.646110 3.879407 34 H 2.643094 4.398647 5.188974 5.923351 4.126216 35 H 6.313816 4.842001 5.709842 4.819747 6.491896 36 H 5.974131 5.788548 4.302586 6.341000 6.424101 37 H 6.864547 4.693795 5.912116 5.331222 7.509907 38 H 3.744703 5.587967 5.046307 5.588230 3.223235 39 H 4.671385 7.182126 3.363702 7.315515 4.221504 40 H 4.585873 8.498544 2.156133 9.954789 5.815725 41 H 5.639042 9.353114 2.136565 9.739183 5.283290 42 H 1.077135 6.816072 4.893419 8.224523 3.142609 43 H 7.505035 1.076257 9.765653 2.938771 8.437266 44 H 3.126886 8.501763 5.732306 8.719306 1.077002 45 H 9.007655 2.723251 11.278544 2.156183 9.526579 46 H 7.524731 4.024163 8.780441 2.138874 7.309542 47 H 10.823546 5.059512 13.114781 3.397059 10.978017 48 H 9.645443 5.881636 11.057981 3.397750 9.138447 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799710 6.115553 8.060044 7.489734 8.366106 33 H 5.697491 4.984182 6.802457 6.215370 7.030262 34 H 6.919453 6.431272 8.153835 7.742878 8.521853 35 H 6.168272 4.571757 7.093155 5.752097 6.919101 36 H 7.648422 6.265798 8.688129 7.493865 8.624596 37 H 6.513114 5.466320 7.587183 6.705840 7.675075 38 H 6.888418 5.279189 7.749991 6.355909 7.521752 39 H 8.694022 6.916222 9.573252 7.985611 9.262340 40 H 11.120176 10.203282 12.349192 11.527147 12.540367 41 H 11.113077 9.382168 12.035765 10.451014 11.738710 42 H 9.184626 8.609350 10.342405 9.833702 10.642344 43 H 2.912379 4.307193 4.245361 5.305698 5.284011 44 H 9.820992 8.469987 10.594118 9.350051 10.381526 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141808 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347483 3.321923 0.000000 34 H 9.891014 2.564455 1.773120 0.000000 35 H 8.154573 3.051489 4.236483 4.682868 0.000000 36 H 9.893345 2.504636 4.716482 4.516008 1.771004 37 H 8.972720 2.479603 4.892109 4.822745 1.768408 38 H 8.692956 4.021730 2.539355 3.480364 3.449259 39 H 10.407878 4.271550 4.487454 4.651988 3.446746 40 H 13.893086 4.515337 6.118427 4.701977 6.465957 41 H 12.875879 5.759323 6.552772 6.205844 5.491404 42 H 11.941725 4.685875 3.632961 2.541508 6.705523 43 H 6.617419 5.156686 4.593949 5.158962 5.900078 44 H 11.403826 6.843410 4.766232 5.174157 7.101234 45 H 4.570838 6.836195 5.865022 6.895700 6.652798 46 H 4.586157 5.541059 4.535057 5.966418 3.686349 47 H 2.666694 8.938642 7.669734 8.971552 8.119383 48 H 2.667234 8.011640 6.728048 8.300517 5.950328 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930622 4.789797 0.000000 39 H 3.049359 4.601057 2.388797 0.000000 40 H 4.991444 6.190280 5.969482 4.938538 0.000000 41 H 4.431853 6.197468 4.713956 2.494737 4.285381 42 H 6.209040 6.989443 4.556523 5.338170 4.226653 43 H 6.830718 5.667194 6.562990 8.233759 9.336182 44 H 7.100967 8.264488 3.740771 4.579029 6.583839 45 H 7.983043 6.760882 7.384975 9.195106 11.159212 46 H 5.409464 4.816045 4.413065 5.909744 9.447337 47 H 9.682696 8.515727 8.761877 10.623751 13.249893 48 H 7.714758 7.085841 6.473816 7.966055 11.864722 41 42 43 44 45 41 H 0.000000 42 H 6.128424 0.000000 43 H 10.391947 7.462620 0.000000 44 H 5.479770 4.155134 9.288917 0.000000 45 H 11.553197 9.164772 2.250781 10.217464 0.000000 46 H 8.368610 8.082506 4.773568 7.752399 4.281213 47 H 13.082167 11.135005 4.694802 11.497455 2.449592 48 H 10.391740 10.284699 6.323478 9.390918 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897534 0.0621763 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1204185068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0805959228 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2219 2027. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1610 986. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000598 -0.000003347 -0.000002125 2 9 0.000000331 -0.000003593 -0.000001016 3 9 0.000000201 -0.000000251 -0.000000782 4 8 -0.000000219 0.000001489 0.000000626 5 7 -0.000000497 -0.000001843 0.000002839 6 7 0.000000372 0.000000238 -0.000001362 7 7 -0.000001119 -0.000000320 0.000004049 8 7 -0.000001122 -0.000002235 0.000005124 9 7 -0.000000401 0.000005363 0.000000741 10 6 0.000000039 -0.000000283 -0.000000087 11 6 0.000000528 -0.000000684 -0.000001909 12 6 -0.000000247 -0.000001841 0.000001405 13 6 0.000000032 -0.000000323 -0.000000271 14 6 0.000000744 0.000000983 -0.000003274 15 6 0.000000453 -0.000001113 -0.000001743 16 6 0.000000284 -0.000001969 -0.000000579 17 6 -0.000000057 0.000001335 0.000000021 18 6 0.000000341 -0.000000590 -0.000001294 19 6 0.000000356 -0.000001963 -0.000000821 20 6 0.000000006 0.000001389 -0.000000172 21 6 -0.000000811 -0.000003202 0.000003762 22 6 0.000000560 -0.000002518 -0.000001720 23 6 0.000000110 -0.000000256 -0.000000732 24 6 0.000000186 0.000000642 -0.000000812 25 6 -0.000001197 -0.000000712 0.000005294 26 6 0.000000197 -0.000000031 -0.000000921 27 6 0.000000023 0.000002582 -0.000000454 28 6 0.000000035 0.000001134 -0.000000361 29 6 -0.000000254 0.000003781 -0.000000064 30 6 -0.000000172 0.000003091 -0.000000029 31 6 -0.000000166 0.000004321 0.000000327 32 1 0.000000692 -0.000001939 -0.000002535 33 1 -0.000000354 -0.000001686 0.000001718 34 1 -0.000000051 -0.000003380 0.000000760 35 1 0.000000576 0.000002298 -0.000002721 36 1 0.000000779 0.000001341 -0.000003372 37 1 0.000001090 0.000000750 -0.000004626 38 1 -0.000000547 0.000001397 0.000001945 39 1 -0.000000199 0.000002617 0.000000383 40 1 0.000000410 -0.000003268 -0.000001232 41 1 -0.000000121 0.000002686 0.000000054 42 1 -0.000000595 -0.000004525 0.000003137 43 1 0.000000549 -0.000003447 -0.000001650 44 1 -0.000001560 0.000000360 0.000006360 45 1 0.000000376 -0.000001486 -0.000001282 46 1 -0.000000010 0.000003094 -0.000000412 47 1 0.000000118 0.000000648 -0.000000517 48 1 -0.000000288 0.000005266 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006360 RMS 0.000001917 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 0.000000036 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= 5.46D-12 DEPred=-2.77D-12 R=-1.97D+00 Trust test=-1.97D+00 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.42100824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 0.00000 0.00000 -0.00000 -0.00000 1.92979 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88990 0.00000 0.00000 -0.00000 -0.00000 1.88990 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 -0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 -0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92432 0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 -0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 -0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 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0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 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 0.000033 0.000004 NO Predicted change in Energy=-1.212754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573168 2.602389 2 9 0 -3.555967 -0.942262 1.735044 3 9 0 -6.925342 -0.954855 -1.503803 4 8 0 -0.782273 0.312681 -1.216036 5 7 0 -2.180280 1.986192 0.808043 6 7 0 1.562385 -1.045277 0.237840 7 7 0 -1.971445 2.726865 -0.301235 8 7 0 -3.793170 3.458433 0.801939 9 7 0 8.655579 0.780412 -1.744295 10 6 0 -1.502348 -0.185902 -0.116569 11 6 0 -0.864622 -1.548210 0.272388 12 6 0 -1.373799 0.812790 1.053174 13 6 0 -2.968285 -0.396084 -0.486351 14 6 0 -0.773470 -2.475652 -0.936042 15 6 0 0.490711 -1.367167 0.889008 16 6 0 -3.929219 -0.766698 0.446881 17 6 0 -3.407850 -0.222479 -1.795840 18 6 0 2.654875 -0.936543 1.066530 19 6 0 -5.260995 -0.960858 0.140625 20 6 0 -4.735427 -0.407294 -2.156521 21 6 0 -3.275410 2.425743 1.441472 22 6 0 2.395060 -1.185978 2.386774 23 6 0 -5.638979 -0.773569 -1.176845 24 6 0 3.951078 -0.572953 0.484812 25 6 0 -2.963681 3.596883 -0.256571 26 6 0 5.120252 -0.544675 1.252211 27 6 0 4.025842 -0.245103 -0.872696 28 6 0 6.330428 -0.196259 0.684975 29 6 0 5.231511 0.104011 -1.451127 30 6 0 6.392600 0.130810 -0.673647 31 6 0 7.641068 0.489383 -1.264458 32 1 0 -1.520556 -1.988216 1.024417 33 1 0 -0.330051 1.111108 1.134373 34 1 0 -1.696952 0.379134 1.994461 35 1 0 -0.096415 -2.052506 -1.673596 36 1 0 -1.753602 -2.609442 -1.390738 37 1 0 -0.395703 -3.450307 -0.632515 38 1 0 -1.018355 1.250860 -1.305924 39 1 0 -2.679193 0.058499 -2.541333 40 1 0 -5.972368 -1.243645 0.900844 41 1 0 -5.069648 -0.271751 -3.174081 42 1 0 -3.644161 1.973908 2.347060 43 1 0 3.069484 -1.163971 3.225225 44 1 0 -3.084424 4.355388 -1.011570 45 1 0 5.089822 -0.802493 2.301319 46 1 0 3.122188 -0.267643 -1.463138 47 1 0 7.229047 -0.178181 1.284239 48 1 0 5.281153 0.356856 -2.500328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523466 4.239945 6.279073 0.000000 5 N 4.942812 3.365663 6.042351 2.975224 0.000000 6 N 2.557727 5.333831 8.665045 3.074935 4.849997 7 N 5.855496 4.485491 6.288270 2.842406 1.350076 8 N 7.009349 4.504783 5.882522 4.799321 2.183792 9 N 9.330047 12.813870 15.679097 9.464190 11.197507 10 C 3.789011 2.866688 5.650183 1.405675 2.456113 11 C 2.830615 3.122479 6.343442 2.384346 3.809184 12 C 3.545646 2.882188 6.362573 2.397776 1.444774 13 C 4.969487 2.361838 4.123801 2.411107 2.823411 14 C 3.953878 4.150696 6.362445 2.802370 4.992895 15 C 1.743993 4.155950 7.803421 2.978857 4.287862 16 C 5.207840 1.352592 3.580129 3.719357 3.281407 17 C 6.196307 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246719 9.919047 4.310993 5.655786 19 C 6.517454 2.334446 2.339708 4.849885 4.315247 20 C 7.349436 4.101414 2.349807 4.126779 4.587614 21 C 5.786420 3.392396 5.781444 4.212258 1.339309 22 C 1.710950 5.991567 10.102470 5.032064 5.786950 23 C 7.459577 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619396 11.063316 5.107039 6.651861 25 C 6.974158 4.992110 6.161872 4.057720 2.083613 26 C 4.695259 8.698734 12.363664 6.455007 7.739531 27 C 4.961883 8.047992 10.992292 4.852523 6.805844 28 C 6.066074 9.969954 13.456659 7.379932 8.786944 29 C 6.276552 9.405644 12.202993 6.021994 7.973775 30 C 6.749781 10.292097 13.387883 7.197644 8.895623 31 C 8.172932 11.679906 14.639789 8.425334 10.148624 32 H 2.789928 2.396228 6.055695 3.295273 4.034597 33 H 3.242034 3.870874 7.397705 2.523176 2.072585 34 H 3.183081 2.295500 6.430664 3.338914 2.055196 35 H 4.383788 4.981964 6.918664 2.504770 5.178041 36 H 4.821771 3.974736 5.431145 3.084283 5.112391 37 H 3.909446 4.677916 7.044332 3.827533 5.900461 38 H 5.133291 4.527333 6.308473 0.971594 2.521833 39 H 6.389697 4.478577 4.486996 2.327944 3.896566 40 H 6.934936 2.574046 2.602669 5.817251 4.982007 41 H 8.297132 5.180765 2.588447 4.749430 5.413323 42 H 5.647102 2.981004 5.845763 4.862687 2.124070 43 H 2.443400 6.794585 11.059113 6.061463 6.582273 44 H 7.928042 5.985928 6.572186 4.656735 3.121146 45 H 4.425354 8.665441 12.604219 6.935193 7.928494 46 H 4.888333 7.435135 10.071086 3.955079 6.193077 47 H 6.764522 10.821441 14.447254 8.406758 9.666784 48 H 7.096622 9.885382 12.317149 6.198104 8.323042 6 7 8 9 10 6 N 0.000000 7 N 5.196884 0.000000 8 N 7.020226 2.251859 0.000000 9 N 7.587846 10.899758 12.985625 0.000000 10 C 3.202611 2.956073 4.401443 10.332800 0.000000 11 C 2.478809 4.453130 5.824371 10.006184 1.553662 12 C 3.569084 2.419770 3.593870 10.412267 1.543442 13 C 4.633883 3.283408 4.146978 11.750778 1.526396 14 C 2.979965 5.376273 6.881318 10.008107 2.538849 15 C 1.294650 4.923412 6.453343 8.843724 2.525640 16 C 5.502637 4.074007 4.242205 12.867476 2.558222 17 C 5.432871 3.604960 4.521730 12.105155 2.540123 18 C 1.375531 6.057571 7.807888 6.845226 4.386991 19 C 6.824594 4.961420 4.703401 14.151183 3.846314 20 C 6.767749 4.572160 4.958244 13.449893 3.829258 21 C 6.074617 2.197277 1.320427 12.458119 3.520218 22 C 2.308910 6.449969 7.897876 7.754129 4.738848 23 C 7.344031 5.144952 5.023190 14.389970 4.310597 24 C 2.447436 6.825170 8.736477 5.378926 5.500121 25 C 6.502258 1.320401 1.351911 12.047947 4.057654 26 C 3.733359 7.962935 9.781447 4.820109 6.772083 27 C 2.818190 6.717635 8.812352 4.821393 5.579976 28 C 4.863641 8.856544 10.763722 3.501652 7.873689 29 C 4.199519 7.751399 9.888039 3.502529 6.870950 30 C 5.054203 8.765583 10.816670 2.586377 7.920913 31 C 6.446896 9.916377 11.992792 1.159385 9.239899 32 H 3.318488 4.918602 5.905951 10.903431 2.133194 33 H 3.005841 2.714003 4.196861 9.441273 2.149738 34 H 3.967107 3.295058 3.911307 11.014273 2.193988 35 H 2.723916 5.314273 7.082706 9.199339 2.808058 36 H 4.011813 5.450747 6.766593 10.952952 2.749578 37 H 3.221148 6.383585 7.831420 10.052897 3.485284 38 H 3.783605 2.023950 4.125054 9.695282 1.926941 39 H 5.189712 3.555154 4.896729 11.385671 2.706321 40 H 7.566467 5.763447 5.183457 15.002346 4.704787 41 H 7.498227 5.181101 5.599322 13.839552 4.699082 42 H 6.377492 3.221550 2.147887 13.017189 3.914283 43 H 3.348119 7.279113 8.621772 7.725362 5.746813 44 H 7.233328 2.096517 2.143750 12.294104 4.891554 45 H 4.093862 8.312108 9.965500 5.620250 7.048623 46 H 2.435370 6.021810 8.175353 5.638784 4.817288 47 H 5.827338 9.777631 11.616663 3.482228 8.843054 48 H 4.826259 7.940600 10.142391 3.483926 7.210602 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873249 3.846982 2.481472 0.000000 16 C 3.167486 3.064726 1.389845 3.846005 4.482390 17 C 3.535978 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392102 5.858623 4.258251 2.213720 19 C 4.437391 4.369081 2.443070 4.857128 5.814403 20 C 4.710034 4.805340 2.431540 4.633009 6.124469 21 C 4.792803 2.523592 3.431259 5.994661 5.373551 22 C 3.902226 4.469661 6.135492 4.769062 2.429543 23 C 5.049240 5.067670 2.784220 5.160257 6.495629 24 C 4.918050 5.531514 6.989423 5.287764 3.573275 25 C 5.581919 3.463282 3.999575 6.491100 6.155238 26 C 6.147020 6.637396 8.274606 6.576708 4.716043 27 C 5.189022 5.829601 7.006417 5.292708 4.106067 28 C 7.332581 7.778745 9.374327 7.634704 5.959443 29 C 6.546997 7.099579 8.271490 6.555896 5.487785 30 C 7.508752 7.985235 9.377573 7.629879 6.286344 31 C 8.880340 9.313638 10.674637 8.927695 7.694921 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165104 2.622155 34 H 2.715320 1.085590 2.893385 4.194099 3.009561 35 H 2.152047 4.156550 3.521494 1.086941 2.716863 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217063 2.425612 2.680737 3.752822 3.734846 39 H 3.713652 3.897882 2.124422 3.553964 4.883447 40 H 5.155268 5.039738 3.415726 5.649825 6.464269 41 H 5.584778 5.718847 3.413953 5.321950 6.973251 42 H 4.943219 2.859524 3.755248 6.230426 5.512337 43 H 4.933971 5.326176 7.128822 5.814202 3.485580 44 H 6.436500 4.442904 4.781822 7.211749 7.010094 45 H 6.334671 6.778304 8.536355 6.903489 4.844100 46 H 4.532830 5.264320 6.169641 4.508801 3.696784 47 H 8.270931 8.662816 10.352201 8.616746 6.853836 48 H 7.006267 7.558018 8.525036 6.865024 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615369 6.742379 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407104 4.184592 6.827432 4.135676 4.806590 22 C 6.628385 7.217781 1.368491 7.981920 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882770 7.712200 1.466539 9.226659 9.080719 25 C 4.524151 4.141758 7.339667 5.119416 4.773084 26 C 9.087947 9.062171 2.503222 10.448881 10.429417 27 C 8.080615 7.490827 2.473507 9.369337 8.856317 28 C 10.278251 10.049338 3.768726 11.629361 11.426802 29 C 9.395719 8.652397 3.749720 10.665848 10.004942 30 C 10.421183 9.870813 4.258879 11.732905 11.239282 31 C 11.763416 11.084571 5.685850 13.059123 12.440958 32 H 2.761759 3.825383 4.306044 3.978371 4.790937 33 H 4.117379 4.453925 3.620395 5.440109 5.704636 34 H 2.948042 4.201843 4.640092 4.234937 5.203984 35 H 4.565097 3.785438 4.040205 5.581754 4.945742 36 H 3.392028 2.932274 5.317088 4.167098 3.785123 37 H 4.566464 4.565657 4.302533 5.519617 5.515045 38 H 3.951708 2.849637 4.889365 4.998420 4.158079 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347067 4.695059 7.056085 4.011902 5.209916 43 H 7.540481 8.249445 2.209884 8.885544 9.510646 44 H 5.392264 4.655808 8.078526 5.858966 5.169126 45 H 9.207786 9.451643 2.733430 10.575117 10.796483 46 H 7.322538 6.538664 2.658011 8.563315 7.889385 47 H 11.205107 11.073953 4.641720 12.566686 12.451505 48 H 9.735469 8.736744 4.614400 10.947506 10.051567 21 22 23 24 25 21 C 0.000000 22 C 6.789135 0.000000 23 C 4.762104 8.798594 0.000000 24 C 7.882228 2.532677 9.735016 0.000000 25 C 2.086167 7.653700 5.206243 8.108703 0.000000 26 C 8.907656 3.020790 11.032396 1.398810 9.207545 27 C 8.111540 3.764152 9.684036 1.398536 7.999619 28 C 9.985956 4.400316 12.127092 2.417286 10.082405 29 C 9.280371 4.943583 10.909304 2.417778 8.988230 30 C 10.159275 5.203886 12.076009 2.792551 9.986371 31 C 11.412320 6.607490 13.340254 4.219541 11.096535 32 H 4.768279 4.222755 4.825176 5.677405 5.909050 33 H 3.240018 3.777743 6.089208 4.646080 3.879408 34 H 2.643092 4.398641 5.188977 5.923323 4.126215 35 H 6.313824 4.841996 5.709855 4.819752 6.491900 36 H 5.974144 5.788545 4.302596 6.341005 6.424102 37 H 6.864554 4.693789 5.912120 5.331237 7.509908 38 H 3.744708 5.587988 5.046300 5.588229 3.223237 39 H 4.671408 7.182131 3.363702 7.315517 4.221519 40 H 4.585877 8.498539 2.156133 9.954782 5.815713 41 H 5.639069 9.353117 2.136565 9.739185 5.283303 42 H 1.077135 6.816058 4.893448 8.224483 3.142609 43 H 7.505032 1.076257 9.765652 2.938771 8.437280 44 H 3.126887 8.501777 5.732300 8.719289 1.077002 45 H 9.007661 2.723252 11.278547 2.156183 9.526606 46 H 7.524650 4.024161 8.780431 2.138874 7.309457 47 H 10.823529 5.059513 13.114782 3.397059 10.978019 48 H 9.645354 5.881635 11.057972 3.397750 9.138353 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060043 7.489736 8.366107 33 H 5.697482 4.984119 6.802437 6.215306 7.030217 34 H 6.919438 6.431223 8.153813 7.742827 8.521814 35 H 6.168267 4.571778 7.093154 5.752117 6.919111 36 H 7.648419 6.265815 8.688129 7.493882 8.624605 37 H 6.513114 5.466359 7.587190 6.705881 7.675099 38 H 6.888432 5.279159 7.749997 6.355877 7.521738 39 H 8.694029 6.916215 9.573257 7.985603 9.262339 40 H 11.120172 10.203271 12.349186 11.527135 12.540358 41 H 11.113083 9.382166 12.035770 10.451012 11.738712 42 H 9.184600 8.609285 10.342368 9.833630 10.642286 43 H 2.912380 4.307191 4.245361 5.305696 5.284010 44 H 9.820999 8.469929 10.594112 9.349983 10.381485 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347435 3.321928 0.000000 34 H 9.890972 2.564458 1.773120 0.000000 35 H 8.154585 3.051489 4.236476 4.682865 0.000000 36 H 9.893356 2.504637 4.716479 4.516012 1.771004 37 H 8.972748 2.479603 4.892107 4.822745 1.768409 38 H 8.692938 4.021730 2.539359 3.480365 3.449258 39 H 10.407875 4.271540 4.487457 4.651991 3.446745 40 H 13.893076 4.515338 6.118426 4.701977 6.465973 41 H 12.875881 5.759314 6.552775 6.205848 5.491411 42 H 11.941661 4.685884 3.632954 2.541506 6.705533 43 H 6.617417 5.156685 4.593961 5.158959 5.900072 44 H 11.403777 6.843408 4.766235 5.174156 7.101237 45 H 4.570839 6.836192 5.865037 6.895702 6.652784 46 H 4.586158 5.541063 4.534972 5.966357 3.686385 47 H 2.666694 8.938641 7.669726 8.971537 8.119377 48 H 2.667234 8.011644 6.727968 8.300456 5.950357 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930612 4.789796 0.000000 39 H 3.049343 4.601047 2.388795 0.000000 40 H 4.991466 6.190294 5.969474 4.938538 0.000000 41 H 4.431848 6.197463 4.713951 2.494737 4.285381 42 H 6.209061 6.989453 4.556528 5.338195 4.226669 43 H 6.830714 5.667187 6.563013 8.233766 9.336175 44 H 7.100965 8.264488 3.740772 4.579043 6.583822 45 H 7.983032 6.760864 7.385004 9.195117 11.159211 46 H 5.409491 4.816102 4.413011 5.909729 9.447324 47 H 9.682692 8.515725 8.761892 10.623759 13.249889 48 H 7.714784 7.085895 6.473766 7.966041 11.864708 41 42 43 44 45 41 H 0.000000 42 H 6.128457 0.000000 43 H 10.391951 7.462606 0.000000 44 H 5.479779 4.155135 9.288936 0.000000 45 H 11.553204 9.164767 2.250785 10.217498 0.000000 46 H 8.368604 8.082427 4.773565 7.752313 4.281213 47 H 13.082175 11.134978 4.694803 11.497464 2.449592 48 H 10.391736 10.284612 6.323476 9.390822 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897527 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1209265276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0811039530 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2228. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1294 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000710 -0.000003421 -0.000002010 2 9 0.000000453 -0.000003622 -0.000000978 3 9 0.000000169 -0.000000258 -0.000000825 4 8 -0.000000154 0.000001310 0.000000612 5 7 -0.000000992 -0.000001926 0.000003380 6 7 0.000000295 0.000000132 -0.000001429 7 7 -0.000000660 -0.000000188 0.000004045 8 7 -0.000001201 -0.000002716 0.000005177 9 7 -0.000000489 0.000005269 0.000000773 10 6 -0.000000042 -0.000000432 0.000000010 11 6 0.000000453 -0.000000666 -0.000002019 12 6 -0.000000283 -0.000002027 0.000001213 13 6 0.000000070 -0.000000378 -0.000000116 14 6 0.000000752 0.000001099 -0.000003217 15 6 0.000000535 -0.000000988 -0.000001856 16 6 0.000000222 -0.000001926 -0.000000881 17 6 -0.000000014 0.000001349 0.000000073 18 6 0.000000313 -0.000000613 -0.000001378 19 6 0.000000290 -0.000001975 -0.000000980 20 6 -0.000000086 0.000001404 -0.000000184 21 6 -0.000000620 -0.000002911 0.000003551 22 6 0.000000420 -0.000002452 -0.000001550 23 6 0.000000237 -0.000000303 -0.000000394 24 6 0.000000173 0.000000672 -0.000000966 25 6 -0.000001466 -0.000000440 0.000005333 26 6 0.000000199 0.000000002 -0.000000885 27 6 -0.000000043 0.000002527 -0.000000339 28 6 0.000000116 0.000001199 -0.000000471 29 6 -0.000000191 0.000003754 -0.000000054 30 6 -0.000000223 0.000003021 0.000000025 31 6 0.000000022 0.000004469 0.000000263 32 1 0.000000699 -0.000001930 -0.000002537 33 1 -0.000000322 -0.000001695 0.000001675 34 1 -0.000000046 -0.000003288 0.000000779 35 1 0.000000553 0.000002274 -0.000002684 36 1 0.000000752 0.000001331 -0.000003394 37 1 0.000001099 0.000000732 -0.000004624 38 1 -0.000000509 0.000001553 0.000001914 39 1 -0.000000192 0.000002631 0.000000341 40 1 0.000000470 -0.000003265 -0.000001280 41 1 -0.000000123 0.000002703 0.000000032 42 1 -0.000000503 -0.000004423 0.000002982 43 1 0.000000528 -0.000003438 -0.000001635 44 1 -0.000001547 0.000000357 0.000006350 45 1 0.000000366 -0.000001459 -0.000001244 46 1 -0.000000032 0.000003055 -0.000000407 47 1 0.000000112 0.000000674 -0.000000519 48 1 -0.000000272 0.000005223 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006350 RMS 0.000001918 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 0.000000066 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 9.09D-12 DEPred=-1.21D-11 R=-7.50D-01 Trust test=-7.50D-01 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-7.79604158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.808461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573113 2.602393 2 9 0 -3.555972 -0.942314 1.735026 3 9 0 -6.925327 -0.954873 -1.503842 4 8 0 -0.782272 0.312722 -1.216007 5 7 0 -2.180314 1.986192 0.808082 6 7 0 1.562394 -1.045270 0.237835 7 7 0 -1.971460 2.726892 -0.301173 8 7 0 -3.793234 3.458401 0.801962 9 7 0 8.655610 0.780313 -1.744327 10 6 0 -1.502353 -0.185884 -0.116555 11 6 0 -0.864615 -1.548191 0.272387 12 6 0 -1.373825 0.812793 1.053205 13 6 0 -2.968283 -0.396075 -0.486352 14 6 0 -0.773458 -2.475619 -0.936053 15 6 0 0.490718 -1.367143 0.889007 16 6 0 -3.929218 -0.766725 0.446865 17 6 0 -3.407843 -0.222442 -1.795839 18 6 0 2.654883 -0.936521 1.066525 19 6 0 -5.260990 -0.960896 0.140596 20 6 0 -4.735415 -0.407265 -2.156533 21 6 0 -3.275471 2.425709 1.441489 22 6 0 2.395063 -1.185927 2.386774 23 6 0 -5.638968 -0.773577 -1.176871 24 6 0 3.951090 -0.572952 0.484803 25 6 0 -2.963715 3.596889 -0.256520 26 6 0 5.120251 -0.544603 1.252218 27 6 0 4.025871 -0.245195 -0.872727 28 6 0 6.330433 -0.196213 0.684977 29 6 0 5.231544 0.103894 -1.451164 30 6 0 6.392622 0.130761 -0.673668 31 6 0 7.641095 0.489308 -1.264484 32 1 0 -1.520544 -1.988211 1.024413 33 1 0 -0.330081 1.111120 1.134419 34 1 0 -1.696983 0.379120 1.994482 35 1 0 -0.096411 -2.052459 -1.673605 36 1 0 -1.753591 -2.609414 -1.390746 37 1 0 -0.395679 -3.450273 -0.632538 38 1 0 -1.018351 1.250903 -1.305878 39 1 0 -2.679185 0.058564 -2.541320 40 1 0 -5.972363 -1.243712 0.900803 41 1 0 -5.069633 -0.271699 -3.174090 42 1 0 -3.644237 1.973849 2.347058 43 1 0 3.069485 -1.163910 3.225226 44 1 0 -3.084451 4.355408 -1.011507 45 1 0 5.089809 -0.802344 2.301345 46 1 0 3.122227 -0.267787 -1.463181 47 1 0 7.229042 -0.178080 1.284253 48 1 0 5.281199 0.356665 -2.500381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430254 0.000000 3 F 8.720037 4.673647 0.000000 4 O 4.523439 4.239945 6.279074 0.000000 5 N 4.942780 3.365681 6.042351 2.975225 0.000000 6 N 2.557727 5.333840 8.665046 3.074940 4.850031 7 N 5.855455 4.485517 6.288291 2.842412 1.350076 8 N 7.009324 4.504797 5.882493 4.799311 2.183792 9 N 9.330048 12.813902 15.679104 9.464215 11.197597 10 C 3.788993 2.866686 5.650182 1.405675 2.456115 11 C 2.830616 3.122468 6.343441 2.384344 3.809186 12 C 3.545616 2.882195 6.362570 2.397776 1.444774 13 C 4.969479 2.361838 4.123801 2.411107 2.823412 14 C 3.953892 4.150671 6.362432 2.802374 4.992896 15 C 1.743993 4.155951 7.803423 2.978848 4.287868 16 C 5.207838 1.352592 3.580129 3.719358 3.281417 17 C 6.196301 3.606545 3.604776 2.741574 3.628401 18 C 2.534033 6.246731 9.919049 4.310985 5.655808 19 C 6.517455 2.334446 2.339708 4.849886 4.315256 20 C 7.349435 4.101414 2.349807 4.126780 4.587605 21 C 5.786399 3.392407 5.781415 4.212249 1.339309 22 C 1.710950 5.991573 10.102473 5.032042 5.786941 23 C 7.459578 3.584201 1.339588 4.976854 4.849604 24 C 3.972344 7.619414 11.063318 5.107042 6.651904 25 C 6.974122 4.992133 6.161876 4.057717 2.083613 26 C 4.695259 8.698743 12.363662 6.454992 7.739537 27 C 4.961885 8.048024 10.992301 4.852561 6.805948 28 C 6.066074 9.969968 13.456658 7.379926 8.786970 29 C 6.276554 9.405679 12.203003 6.022034 7.973887 30 C 6.749783 10.292124 13.387888 7.197662 8.895697 31 C 8.172934 11.679936 14.639795 8.425357 10.148707 32 H 2.789933 2.396213 6.055703 3.295273 4.034597 33 H 3.241990 3.870878 7.397704 2.523176 2.072585 34 H 3.183061 2.295505 6.430660 3.338914 2.055196 35 H 4.383801 4.981942 6.918642 2.504771 5.178042 36 H 4.821782 3.974702 5.431128 3.084295 5.112390 37 H 3.909472 4.677891 7.044323 3.827535 5.900462 38 H 5.133252 4.527342 6.308486 0.971594 2.521832 39 H 6.389689 4.478577 4.486996 2.327946 3.896552 40 H 6.934939 2.574046 2.602670 5.817252 4.982019 41 H 8.297132 5.180765 2.588447 4.749432 5.413311 42 H 5.647093 2.981004 5.845716 4.862677 2.124069 43 H 2.443399 6.794592 11.059116 6.061437 6.582257 44 H 7.928003 5.985953 6.572199 4.656733 3.121146 45 H 4.425353 8.665439 12.604213 6.935161 7.928458 46 H 4.888337 7.435177 10.071101 3.955147 6.193221 47 H 6.764521 10.821449 14.447250 8.406743 9.666787 48 H 7.096625 9.885425 12.317163 6.198163 8.323189 6 7 8 9 10 6 N 0.000000 7 N 5.196909 0.000000 8 N 7.020259 2.251859 0.000000 9 N 7.587848 10.899839 12.985740 0.000000 10 C 3.202625 2.956081 4.401434 10.332831 0.000000 11 C 2.478809 4.453136 5.824365 10.006186 1.553662 12 C 3.569119 2.419769 3.593870 10.412340 1.543442 13 C 4.633890 3.283424 4.146960 11.750800 1.526396 14 C 2.979953 5.376282 6.881303 10.008083 2.538848 15 C 1.294650 4.923411 6.453347 8.843726 2.525639 16 C 5.502644 4.074032 4.242201 12.867500 2.558221 17 C 5.432875 3.604968 4.521692 12.105167 2.540123 18 C 1.375531 6.057577 7.807915 6.845227 4.386996 19 C 6.824599 4.961446 4.703392 14.151202 3.846313 20 C 6.767751 4.572171 4.958202 13.449900 3.829258 21 C 6.074653 2.197278 1.320426 12.458228 3.520209 22 C 2.308909 6.449942 7.897875 7.754131 4.738839 23 C 7.344033 5.144973 5.023162 14.389981 4.310596 24 C 2.447436 6.825198 8.736529 5.378927 5.500135 25 C 6.502283 1.320401 1.351911 12.048045 4.057653 26 C 3.733362 7.962919 9.781461 4.820109 6.772082 27 C 2.818189 6.717735 8.812468 4.821394 5.580015 28 C 4.863643 8.856549 10.763759 3.501653 7.873696 29 C 4.199519 7.751508 9.888170 3.502530 6.870991 30 C 5.054205 8.765644 10.816761 2.586377 7.920938 31 C 6.446898 9.916449 11.992897 1.159385 9.239927 32 H 3.318486 4.918608 5.905944 10.903429 2.133194 33 H 3.005884 2.713996 4.196866 9.441359 2.149738 34 H 3.967145 3.295058 3.911309 11.014347 2.193989 35 H 2.723906 5.314280 7.082690 9.199319 2.808056 36 H 4.011805 5.450762 6.766571 10.952933 2.749578 37 H 3.221124 6.383593 7.831407 10.052849 3.485283 38 H 3.783610 2.023955 4.125046 9.695320 1.926942 39 H 5.189716 3.555152 4.896685 11.385680 2.706322 40 H 7.566470 5.763477 5.183458 15.002366 4.704786 41 H 7.498228 5.181108 5.599271 13.839553 4.699083 42 H 6.377532 3.221550 2.147886 13.017304 3.914270 43 H 3.348119 7.279077 8.621767 7.725365 5.746801 44 H 7.233349 2.096517 2.143750 12.294201 4.891555 45 H 4.093866 8.312047 9.965467 5.620250 7.048606 46 H 2.435367 6.021961 8.175508 5.638784 4.817348 47 H 5.827341 9.777611 11.616675 3.482229 8.843052 48 H 4.826258 7.940753 10.142562 3.483926 7.210657 11 12 13 14 15 11 C 0.000000 12 C 2.538350 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526027 3.889889 3.056794 0.000000 15 C 1.499975 2.873256 3.846982 2.481472 0.000000 16 C 3.167480 3.064728 1.389845 3.845985 4.482391 17 C 3.535984 3.650478 1.392163 3.571557 4.870063 18 C 3.659461 4.392125 5.858627 4.258246 2.213720 19 C 4.437387 4.369082 2.443070 4.857109 5.814404 20 C 4.710039 4.805335 2.431539 4.633008 6.124471 21 C 4.792798 2.523592 3.431239 5.994647 5.373559 22 C 3.902226 4.469655 6.135488 4.769069 2.429543 23 C 5.049240 5.067667 2.784220 5.160245 6.495631 24 C 4.918051 5.531554 6.989431 5.287752 3.573275 25 C 5.581919 3.463282 3.999576 6.491097 6.155238 26 C 6.147022 6.637406 8.274605 6.576714 4.716045 27 C 5.189021 5.829689 7.006443 5.292671 4.106067 28 C 7.332584 7.778771 9.374331 7.634703 5.959444 29 C 6.546997 7.099670 8.271518 6.555859 5.487785 30 C 7.508754 7.985296 9.377590 7.629860 6.286346 31 C 8.880342 9.313706 10.674657 8.927674 7.694922 32 H 1.090598 2.804991 2.629307 2.153864 2.109321 33 H 2.846184 1.088576 3.443639 4.165109 2.622160 34 H 2.715323 1.085590 2.893384 4.194099 3.009576 35 H 2.152047 4.156554 3.521481 1.086941 2.716865 36 H 2.163905 4.222395 2.681842 1.088718 3.431826 37 H 2.157940 4.687454 3.995971 1.088480 2.727678 38 H 3.217062 2.425608 2.680746 3.752827 3.734833 39 H 3.713661 3.897876 2.124422 3.553979 4.883449 40 H 5.155260 5.039740 3.415726 5.649801 6.464270 41 H 5.584784 5.718841 3.413953 5.321954 6.973253 42 H 4.943211 2.859524 3.755219 6.230406 5.512349 43 H 4.933971 5.326165 7.128817 5.814210 3.485579 44 H 6.436501 4.442904 4.781827 7.211748 7.010091 45 H 6.334675 6.778280 8.536343 6.903513 4.844103 46 H 4.532829 5.264440 6.169681 4.508741 3.696784 47 H 8.270934 8.662825 10.352198 8.616754 6.853838 48 H 7.006265 7.558134 8.525075 6.864972 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615376 6.742379 0.000000 19 C 1.380260 2.780153 7.969880 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407095 4.184557 6.827465 4.135662 4.806552 22 C 6.628387 7.217775 1.368491 7.981924 8.490682 23 C 2.357925 2.380082 8.593447 1.383357 1.382146 24 C 7.882781 7.712203 1.466539 9.226668 9.080720 25 C 4.524165 4.141744 7.339680 5.119431 4.773072 26 C 9.087950 9.062165 2.503223 10.448884 10.429411 27 C 8.080641 7.490845 2.473507 9.369357 8.856329 28 C 10.278259 10.049335 3.768727 11.629367 11.426798 29 C 9.395747 8.652416 3.749721 10.665869 10.004955 30 C 10.421202 9.870822 4.258880 11.732920 11.239287 31 C 11.763438 11.084582 5.685851 13.059140 12.440965 32 H 2.761757 3.825396 4.306044 3.978372 4.790950 33 H 4.117380 4.453921 3.620421 5.440110 5.704632 34 H 2.948042 4.201839 4.640124 4.234935 5.203979 35 H 4.565075 3.785430 4.040204 5.581730 4.945730 36 H 3.392001 2.932283 5.317085 4.167070 3.785124 37 H 4.566447 4.565664 4.302522 5.519600 5.515049 38 H 3.951718 2.849645 4.889353 4.998433 4.158089 39 H 3.342594 1.079652 6.516059 3.859753 2.143161 40 H 2.146629 3.858968 8.634304 1.078866 3.402497 41 H 3.828434 2.159525 8.837021 3.390982 1.079585 42 H 3.347043 4.695016 7.056127 4.011869 5.209866 43 H 7.540484 8.249438 2.209885 8.885548 9.510642 44 H 5.392283 4.655799 8.078532 5.858988 5.169122 45 H 9.207780 9.451628 2.733431 10.575113 10.796471 46 H 7.322574 6.538694 2.658012 8.563342 7.889406 47 H 11.205110 11.073944 4.641720 12.566688 12.451496 48 H 9.735505 8.736773 4.614400 10.947534 10.051587 21 22 23 24 25 21 C 0.000000 22 C 6.789141 0.000000 23 C 4.762076 8.798594 0.000000 24 C 7.882284 2.532677 9.735020 0.000000 25 C 2.086167 7.653682 5.206246 8.108740 0.000000 26 C 8.907678 3.020788 11.032393 1.398810 9.207539 27 C 8.111653 3.764154 9.684049 1.398536 7.999727 28 C 9.985998 4.400316 12.127093 2.417287 10.082421 29 C 9.280494 4.943585 10.909319 2.417778 8.988352 30 C 10.159365 5.203888 12.076017 2.792552 9.986446 31 C 11.412421 6.607492 13.340263 4.219543 11.096623 32 H 4.768271 4.222756 4.825184 5.677404 5.909050 33 H 3.240024 3.777728 6.089206 4.646130 3.879406 34 H 2.643095 4.398649 5.188973 5.923369 4.126216 35 H 6.313812 4.842004 5.709835 4.819743 6.491894 36 H 5.974123 5.788550 4.302580 6.340997 6.424101 37 H 6.864543 4.693800 5.912113 5.331213 7.509906 38 H 3.744701 5.587954 5.046312 5.588231 3.223235 39 H 4.671370 7.182122 3.363702 7.315516 4.221494 40 H 4.585871 8.498545 2.156133 9.954792 5.815735 41 H 5.639025 9.353113 2.136565 9.739183 5.283283 42 H 1.077135 6.816078 4.893402 8.224548 3.142609 43 H 7.505034 1.076257 9.765653 2.938771 8.437254 44 H 3.126886 8.501752 5.732311 8.719318 1.077002 45 H 9.007640 2.723249 11.278540 2.156183 9.526551 46 H 7.524796 4.024165 8.780451 2.138874 7.309613 47 H 10.823549 5.059511 13.114779 3.397060 10.978008 48 H 9.645512 5.881638 11.057992 3.397750 9.138522 26 27 28 29 30 26 C 0.000000 27 C 2.408880 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799711 6.115551 8.060044 7.489732 8.366105 33 H 5.697492 4.984229 6.802467 6.215418 7.030292 34 H 6.919459 6.431308 8.153847 7.742914 8.521879 35 H 6.168276 4.571741 7.093157 5.752082 6.919095 36 H 7.648425 6.265785 8.688130 7.493851 8.624589 37 H 6.513119 5.466290 7.587182 6.705811 7.675059 38 H 6.888407 5.279215 7.749985 6.355937 7.521764 39 H 8.694019 6.916231 9.573250 7.985621 9.262344 40 H 11.120177 10.203290 12.349195 11.527156 12.540374 41 H 11.113074 9.382173 12.035763 10.451019 11.738712 42 H 9.184636 8.609398 10.342423 9.833754 10.642382 43 H 2.912378 4.307195 4.245360 5.305700 5.284012 44 H 9.820983 8.470035 10.594118 9.350105 10.381555 45 H 1.080751 3.393686 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861643 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347516 3.321920 0.000000 34 H 9.891042 2.564453 1.773120 0.000000 35 H 8.154566 3.051489 4.236488 4.682870 0.000000 36 H 9.893338 2.504635 4.716483 4.516006 1.771004 37 H 8.972703 2.479604 4.892111 4.822746 1.768408 38 H 8.692971 4.021731 2.539352 3.480363 3.449260 39 H 10.407883 4.271556 4.487452 4.651986 3.446748 40 H 13.893094 4.515335 6.118428 4.701977 6.465946 41 H 12.875881 5.759329 6.552770 6.205842 5.491402 42 H 11.941768 4.685870 3.632964 2.541509 6.705517 43 H 6.617420 5.156687 4.593940 5.158962 5.900081 44 H 11.403862 6.843411 4.766231 5.174157 7.101233 45 H 4.570839 6.836198 5.865003 6.895692 6.652810 46 H 4.586158 5.541056 4.535122 5.966465 3.686320 47 H 2.666694 8.938643 7.669734 8.971556 8.119389 48 H 2.667235 8.011638 6.728108 8.300562 5.950305 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930627 4.789798 0.000000 39 H 3.049370 4.601064 2.388798 0.000000 40 H 4.991431 6.190271 5.969487 4.938538 0.000000 41 H 4.431858 6.197472 4.713959 2.494736 4.285381 42 H 6.209028 6.989437 4.556520 5.338153 4.226644 43 H 6.830720 5.667201 6.562974 8.233754 9.336183 44 H 7.100969 8.264488 3.740772 4.579021 6.583851 45 H 7.983054 6.760900 7.384951 9.195098 11.159210 46 H 5.409442 4.815999 4.413111 5.909761 9.447349 47 H 9.682701 8.515733 8.761864 10.623746 13.249894 48 H 7.714739 7.085801 6.473858 7.966070 11.864735 41 42 43 44 45 41 H 0.000000 42 H 6.128403 0.000000 43 H 10.391945 7.462625 0.000000 44 H 5.479765 4.155134 9.288902 0.000000 45 H 11.553191 9.164764 2.250776 10.217432 0.000000 46 H 8.368619 8.082567 4.773571 7.752470 4.281213 47 H 13.082163 11.135014 4.694800 11.497442 2.449592 48 H 10.391749 10.284764 6.323481 9.390996 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475255 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897539 0.0621761 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1200003025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0801777146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000004 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 256 162. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3358 681. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 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 0.000000543 -0.000003259 -0.000002160 2 9 0.000000258 -0.000003588 -0.000000948 3 9 0.000000264 -0.000000240 -0.000000742 4 8 -0.000000280 0.000001588 0.000000634 5 7 -0.000000184 -0.000001819 0.000002568 6 7 0.000000430 0.000000298 -0.000001350 7 7 -0.000001382 -0.000000410 0.000003987 8 7 -0.000001002 -0.000001929 0.000005116 9 7 -0.000000368 0.000005415 0.000000732 10 6 0.000000105 -0.000000199 -0.000000085 11 6 0.000000553 -0.000000704 -0.000001874 12 6 -0.000000191 -0.000001721 0.000001537 13 6 0.000000078 -0.000000254 -0.000000421 14 6 0.000000734 0.000000923 -0.000003306 15 6 0.000000408 -0.000001194 -0.000001698 16 6 0.000000254 -0.000001994 -0.000000441 17 6 -0.000000116 0.000001330 -0.000000044 18 6 0.000000328 -0.000000544 -0.000001239 19 6 0.000000354 -0.000001959 -0.000000762 20 6 0.000000066 0.000001368 -0.000000123 21 6 -0.000000988 -0.000003424 0.000003865 22 6 0.000000654 -0.000002608 -0.000001780 23 6 0.000000038 -0.000000226 -0.000000939 24 6 0.000000247 0.000000646 -0.000000740 25 6 -0.000001083 -0.000000852 0.000005263 26 6 0.000000166 -0.000000047 -0.000000959 27 6 0.000000033 0.000002595 -0.000000492 28 6 -0.000000022 0.000001102 -0.000000285 29 6 -0.000000298 0.000003792 -0.000000068 30 6 -0.000000135 0.000003143 -0.000000047 31 6 -0.000000254 0.000004224 0.000000349 32 1 0.000000691 -0.000001952 -0.000002525 33 1 -0.000000375 -0.000001674 0.000001752 34 1 -0.000000048 -0.000003434 0.000000730 35 1 0.000000586 0.000002310 -0.000002743 36 1 0.000000806 0.000001347 -0.000003356 37 1 0.000001085 0.000000758 -0.000004630 38 1 -0.000000575 0.000001328 0.000001959 39 1 -0.000000210 0.000002612 0.000000421 40 1 0.000000383 -0.000003272 -0.000001205 41 1 -0.000000120 0.000002679 0.000000071 42 1 -0.000000660 -0.000004597 0.000003216 43 1 0.000000554 -0.000003458 -0.000001678 44 1 -0.000001561 0.000000363 0.000006362 45 1 0.000000383 -0.000001502 -0.000001298 46 1 0.000000014 0.000003115 -0.000000415 47 1 0.000000131 0.000000635 -0.000000515 48 1 -0.000000290 0.000005289 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006362 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000093 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= 2.73D-12 DEPred=-3.81D-11 R=-7.16D-02 Trust test=-7.16D-02 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.48172007D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43560 0.56440 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 -0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D99 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D100 3.14055 0.00000 -0.00000 0.00000 -0.00000 3.14055 D101 -3.13888 0.00000 0.00000 -0.00000 0.00000 -3.13887 D102 0.00939 0.00000 0.00000 -0.00000 0.00000 0.00939 D103 0.00286 0.00000 0.00000 -0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 -0.00000 0.00000 -3.13206 D105 3.13977 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 -0.00000 0.00000 -3.14011 D111 3.13307 0.00000 -0.00000 0.00000 -0.00000 3.13307 D112 -0.00509 -0.00000 -0.00000 0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 -0.00000 0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 -0.00000 0.00000 -0.00000 -0.00157 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 0.000033 0.000004 NO Predicted change in Energy=-4.487773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573145 2.602390 2 9 0 -3.555969 -0.942284 1.735037 3 9 0 -6.925336 -0.954863 -1.503819 4 8 0 -0.782273 0.312699 -1.216025 5 7 0 -2.180294 1.986192 0.808060 6 7 0 1.562389 -1.045274 0.237837 7 7 0 -1.971452 2.726876 -0.301209 8 7 0 -3.793196 3.458420 0.801951 9 7 0 8.655593 0.780370 -1.744308 10 6 0 -1.502350 -0.185895 -0.116564 11 6 0 -0.864619 -1.548202 0.272387 12 6 0 -1.373810 0.812791 1.053187 13 6 0 -2.968285 -0.396080 -0.486352 14 6 0 -0.773465 -2.475638 -0.936048 15 6 0 0.490714 -1.367157 0.889007 16 6 0 -3.929219 -0.766709 0.446874 17 6 0 -3.407847 -0.222463 -1.795840 18 6 0 2.654878 -0.936534 1.066527 19 6 0 -5.260993 -0.960874 0.140613 20 6 0 -4.735423 -0.407282 -2.156526 21 6 0 -3.275435 2.425729 1.441481 22 6 0 2.395062 -1.185957 2.386774 23 6 0 -5.638974 -0.773572 -1.176856 24 6 0 3.951083 -0.572953 0.484808 25 6 0 -2.963696 3.596885 -0.256548 26 6 0 5.120251 -0.544642 1.252215 27 6 0 4.025855 -0.245145 -0.872710 28 6 0 6.330430 -0.196237 0.684977 29 6 0 5.231526 0.103958 -1.451143 30 6 0 6.392610 0.130789 -0.673655 31 6 0 7.641080 0.489351 -1.264468 32 1 0 -1.520551 -1.988214 1.024415 33 1 0 -0.330063 1.111113 1.134392 34 1 0 -1.696965 0.379127 1.994469 35 1 0 -0.096414 -2.052485 -1.673601 36 1 0 -1.753597 -2.609430 -1.390743 37 1 0 -0.395693 -3.450292 -0.632526 38 1 0 -1.018354 1.250879 -1.305905 39 1 0 -2.679190 0.058527 -2.541328 40 1 0 -5.972366 -1.243673 0.900827 41 1 0 -5.069642 -0.271729 -3.174085 42 1 0 -3.644192 1.973884 2.347061 43 1 0 3.069484 -1.163946 3.225225 44 1 0 -3.084437 4.355396 -1.011542 45 1 0 5.089815 -0.802425 2.301331 46 1 0 3.122206 -0.267709 -1.463157 47 1 0 7.229044 -0.178134 1.284247 48 1 0 5.281174 0.356770 -2.500352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523455 4.239945 6.279073 0.000000 5 N 4.942798 3.365670 6.042351 2.975224 0.000000 6 N 2.557727 5.333835 8.665045 3.074938 4.850011 7 N 5.855479 4.485501 6.288277 2.842409 1.350076 8 N 7.009337 4.504789 5.882511 4.799317 2.183792 9 N 9.330047 12.813884 15.679101 9.464202 11.197546 10 C 3.789003 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122475 6.343442 2.384345 3.809185 12 C 3.545633 2.882191 6.362572 2.397776 1.444774 13 C 4.969483 2.361838 4.123801 2.411107 2.823411 14 C 3.953884 4.150686 6.362440 2.802371 4.992895 15 C 1.743993 4.155951 7.803422 2.978853 4.287864 16 C 5.207839 1.352592 3.580129 3.719357 3.281411 17 C 6.196304 3.606545 3.604776 2.741573 3.628407 18 C 2.534033 6.246724 9.919048 4.310990 5.655795 19 C 6.517454 2.334446 2.339708 4.849885 4.315251 20 C 7.349436 4.101414 2.349807 4.126779 4.587610 21 C 5.786410 3.392401 5.781433 4.212255 1.339309 22 C 1.710950 5.991569 10.102471 5.032055 5.786946 23 C 7.459577 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619404 11.063317 5.107041 6.651879 25 C 6.974143 4.992119 6.161874 4.057719 2.083613 26 C 4.695259 8.698737 12.363663 6.455000 7.739532 27 C 4.961884 8.048006 10.992297 4.852541 6.805890 28 C 6.066074 9.969960 13.456659 7.379930 8.786954 29 C 6.276553 9.405660 12.202998 6.022012 7.973825 30 C 6.749782 10.292109 13.387886 7.197652 8.895655 31 C 8.172933 11.679920 14.639792 8.425345 10.148660 32 H 2.789930 2.396222 6.055698 3.295273 4.034597 33 H 3.242015 3.870876 7.397705 2.523176 2.072585 34 H 3.183072 2.295502 6.430662 3.338914 2.055196 35 H 4.383794 4.981955 6.918655 2.504770 5.178041 36 H 4.821775 3.974722 5.431138 3.084288 5.112391 37 H 3.909457 4.677906 7.044328 3.827534 5.900462 38 H 5.133274 4.527337 6.308478 0.971594 2.521832 39 H 6.389693 4.478577 4.486996 2.327945 3.896561 40 H 6.934937 2.574046 2.602669 5.817252 4.982011 41 H 8.297132 5.180765 2.588447 4.749431 5.413318 42 H 5.647097 2.981005 5.845745 4.862683 2.124070 43 H 2.443399 6.794588 11.059114 6.061453 6.582266 44 H 7.928025 5.985938 6.572191 4.656734 3.121146 45 H 4.425353 8.665439 12.604216 6.935179 7.928476 46 H 4.888335 7.435154 10.071094 3.955111 6.193141 47 H 6.764522 10.821444 14.447252 8.406752 9.666784 48 H 7.096624 9.885401 12.317157 6.198131 8.323107 6 7 8 9 10 6 N 0.000000 7 N 5.196895 0.000000 8 N 7.020240 2.251859 0.000000 9 N 7.587847 10.899794 12.985674 0.000000 10 C 3.202617 2.956076 4.401440 10.332813 0.000000 11 C 2.478809 4.453132 5.824369 10.006185 1.553662 12 C 3.569099 2.419770 3.593870 10.412298 1.543442 13 C 4.633886 3.283414 4.146972 11.750788 1.526396 14 C 2.979960 5.376276 6.881312 10.008097 2.538849 15 C 1.294650 4.923411 6.453344 8.843725 2.525640 16 C 5.502640 4.074017 4.242204 12.867487 2.558221 17 C 5.432873 3.604962 4.521715 12.105161 2.540123 18 C 1.375531 6.057574 7.807899 6.845227 4.386993 19 C 6.824596 4.961430 4.703398 14.151192 3.846314 20 C 6.767750 4.572164 4.958228 13.449897 3.829258 21 C 6.074632 2.197277 1.320427 12.458165 3.520214 22 C 2.308910 6.449958 7.897875 7.754130 4.738844 23 C 7.344032 5.144960 5.023179 14.389976 4.310597 24 C 2.447436 6.825183 8.736499 5.378927 5.500127 25 C 6.502269 1.320401 1.351911 12.047990 4.057653 26 C 3.733360 7.962927 9.781451 4.820109 6.772083 27 C 2.818189 6.717680 8.812403 4.821393 5.579994 28 C 4.863642 8.856546 10.763736 3.501653 7.873692 29 C 4.199519 7.751448 9.888097 3.502530 6.870969 30 C 5.054204 8.765610 10.816709 2.586377 7.920924 31 C 6.446897 9.916409 11.992837 1.159385 9.239912 32 H 3.318487 4.918604 5.905949 10.903430 2.133194 33 H 3.005859 2.714000 4.196863 9.441310 2.149738 34 H 3.967122 3.295058 3.911308 11.014305 2.193988 35 H 2.723912 5.314275 7.082700 9.199331 2.808057 36 H 4.011810 5.450752 6.766585 10.952945 2.749578 37 H 3.221138 6.383588 7.831415 10.052877 3.485283 38 H 3.783608 2.023951 4.125051 9.695299 1.926942 39 H 5.189714 3.555153 4.896712 11.385676 2.706321 40 H 7.566468 5.763459 5.183458 15.002355 4.704786 41 H 7.498228 5.181103 5.599302 13.839554 4.699082 42 H 6.377508 3.221550 2.147886 13.017238 3.914278 43 H 3.348119 7.279098 8.621769 7.725363 5.746808 44 H 7.233337 2.096517 2.143750 12.294147 4.891555 45 H 4.093864 8.312080 9.965482 5.620250 7.048615 46 H 2.435368 6.021878 8.175423 5.638785 4.817315 47 H 5.827340 9.777622 11.616665 3.482229 8.843053 48 H 4.826259 7.940669 10.142467 3.483926 7.210627 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056799 0.000000 15 C 1.499975 2.873252 3.846982 2.481472 0.000000 16 C 3.167483 3.064726 1.389845 3.845997 4.482390 17 C 3.535980 3.650481 1.392163 3.571555 4.870062 18 C 3.659461 4.392112 5.858625 4.258249 2.213720 19 C 4.437390 4.369081 2.443070 4.857120 5.814404 20 C 4.710036 4.805338 2.431539 4.633009 6.124470 21 C 4.792801 2.523592 3.431251 5.994655 5.373554 22 C 3.902226 4.469658 6.135490 4.769065 2.429543 23 C 5.049240 5.067669 2.784220 5.160252 6.495630 24 C 4.918050 5.531531 6.989427 5.287759 3.573275 25 C 5.581919 3.463282 3.999576 6.491099 6.155238 26 C 6.147021 6.637399 8.274605 6.576711 4.716044 27 C 5.189021 5.829640 7.006429 5.292692 4.106067 28 C 7.332582 7.778755 9.374329 7.634704 5.959443 29 C 6.546997 7.099618 8.271503 6.555880 5.487785 30 C 7.508753 7.985261 9.377581 7.629871 6.286345 31 C 8.880341 9.313667 10.674646 8.927687 7.694922 32 H 1.090598 2.804994 2.629304 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165106 2.622157 34 H 2.715321 1.085590 2.893385 4.194099 3.009567 35 H 2.152047 4.156552 3.521488 1.086941 2.716864 36 H 2.163905 4.222396 2.681847 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425610 2.680740 3.752824 3.734841 39 H 3.713655 3.897880 2.124422 3.553970 4.883448 40 H 5.155265 5.039739 3.415726 5.649816 6.464270 41 H 5.584781 5.718845 3.413953 5.321951 6.973251 42 H 4.943216 2.859524 3.755237 6.230418 5.512342 43 H 4.933971 5.326172 7.128819 5.814205 3.485579 44 H 6.436501 4.442904 4.781824 7.211748 7.010093 45 H 6.334673 6.778292 8.536349 6.903500 4.844101 46 H 4.532830 5.264374 6.169660 4.508774 3.696784 47 H 8.270933 8.662818 10.352199 8.616750 6.853837 48 H 7.006266 7.558069 8.525054 6.865001 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615372 6.742379 0.000000 19 C 1.380260 2.780153 7.969876 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407101 4.184579 6.827446 4.135671 4.806576 22 C 6.628386 7.217778 1.368491 7.981922 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882775 7.712202 1.466539 9.226663 9.080720 25 C 4.524157 4.141752 7.339672 5.119422 4.773079 26 C 9.087948 9.062168 2.503222 10.448882 10.429414 27 C 8.080627 7.490836 2.473507 9.369346 8.856323 28 C 10.278255 10.049337 3.768726 11.629363 11.426800 29 C 9.395732 8.652406 3.749720 10.665857 10.004949 30 C 10.421192 9.870818 4.258879 11.732912 11.239285 31 C 11.763426 11.084576 5.685851 13.059131 12.440962 32 H 2.761758 3.825388 4.306044 3.978371 4.790942 33 H 4.117380 4.453924 3.620406 5.440110 5.704634 34 H 2.948042 4.201842 4.640105 4.234936 5.203982 35 H 4.565088 3.785435 4.040205 5.581744 4.945737 36 H 3.392017 2.932278 5.317087 4.167087 3.785123 37 H 4.566457 4.565660 4.302528 5.519610 5.515047 38 H 3.951712 2.849640 4.889360 4.998425 4.158082 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634300 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347058 4.695042 7.056102 4.011890 5.209897 43 H 7.540482 8.249442 2.209884 8.885545 9.510644 44 H 5.392272 4.655804 8.078529 5.858975 5.169124 45 H 9.207782 9.451636 2.733431 10.575114 10.796477 46 H 7.322555 6.538678 2.658012 8.563328 7.889396 47 H 11.205108 11.073949 4.641720 12.566687 12.451501 48 H 9.735486 8.736758 4.614400 10.947519 10.051577 21 22 23 24 25 21 C 0.000000 22 C 6.789137 0.000000 23 C 4.762094 8.798594 0.000000 24 C 7.882251 2.532677 9.735018 0.000000 25 C 2.086167 7.653693 5.206244 8.108719 0.000000 26 C 8.907664 3.020789 11.032395 1.398810 9.207541 27 C 8.111590 3.764153 9.684042 1.398536 7.999667 28 C 9.985972 4.400316 12.127093 2.417286 10.082411 29 C 9.280425 4.943584 10.909311 2.417778 8.988285 30 C 10.159313 5.203887 12.076013 2.792551 9.986404 31 C 11.412363 6.607491 13.340259 4.219542 11.096574 32 H 4.768276 4.222755 4.825180 5.677405 5.909050 33 H 3.240020 3.777737 6.089207 4.646101 3.879407 34 H 2.643093 4.398644 5.188975 5.923342 4.126216 35 H 6.313819 4.842000 5.709847 4.819748 6.491897 36 H 5.974136 5.788547 4.302589 6.341002 6.424102 37 H 6.864550 4.693793 5.912117 5.331227 7.509908 38 H 3.744705 5.587974 5.046304 5.588231 3.223236 39 H 4.671393 7.182127 3.363702 7.315517 4.221509 40 H 4.585875 8.498542 2.156133 9.954787 5.815721 41 H 5.639052 9.353115 2.136565 9.739185 5.283295 42 H 1.077135 6.816065 4.893430 8.224510 3.142609 43 H 7.505032 1.076257 9.765652 2.938771 8.437270 44 H 3.126886 8.501767 5.732304 8.719302 1.077002 45 H 9.007648 2.723250 11.278544 2.156183 9.526580 46 H 7.524715 4.024163 8.780441 2.138874 7.309528 47 H 10.823535 5.059512 13.114781 3.397059 10.978013 48 H 9.645424 5.881636 11.057982 3.397750 9.138429 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799709 6.115554 8.060044 7.489734 8.366106 33 H 5.697485 4.984167 6.802449 6.215354 7.030249 34 H 6.919445 6.431260 8.153826 7.742864 8.521841 35 H 6.168272 4.571762 7.093156 5.752102 6.919104 36 H 7.648422 6.265802 8.688130 7.493869 8.624599 37 H 6.513117 5.466328 7.587187 6.705850 7.675082 38 H 6.888421 5.279185 7.749992 6.355905 7.521750 39 H 8.694025 6.916223 9.573255 7.985612 9.262342 40 H 11.120174 10.203280 12.349190 11.527145 12.540365 41 H 11.113080 9.382170 12.035767 10.451016 11.738713 42 H 9.184613 8.609334 10.342389 9.833684 10.642326 43 H 2.912379 4.307193 4.245361 5.305697 5.284011 44 H 9.820991 8.469977 10.594114 9.350038 10.381516 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347470 3.321925 0.000000 34 H 9.891001 2.564456 1.773120 0.000000 35 H 8.154577 3.051489 4.236481 4.682867 0.000000 36 H 9.893349 2.504636 4.716481 4.516009 1.771004 37 H 8.972729 2.479603 4.892108 4.822745 1.768408 38 H 8.692954 4.021730 2.539356 3.480364 3.449259 39 H 10.407880 4.271547 4.487455 4.651989 3.446746 40 H 13.893084 4.515337 6.118427 4.701977 6.465962 41 H 12.875882 5.759320 6.552773 6.205846 5.491407 42 H 11.941706 4.685879 3.632958 2.541507 6.705527 43 H 6.617419 5.156685 4.593952 5.158960 5.900076 44 H 11.403815 6.843409 4.766233 5.174157 7.101236 45 H 4.570839 6.836194 5.865020 6.895695 6.652797 46 H 4.586158 5.541060 4.535039 5.966405 3.686356 47 H 2.666694 8.938642 7.669727 8.971543 8.119383 48 H 2.667235 8.011641 6.728030 8.300502 5.950334 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930618 4.789797 0.000000 39 H 3.049354 4.601054 2.388796 0.000000 40 H 4.991452 6.190285 5.969479 4.938538 0.000000 41 H 4.431852 6.197466 4.713954 2.494737 4.285381 42 H 6.209048 6.989447 4.556525 5.338179 4.226660 43 H 6.830717 5.667192 6.562998 8.233761 9.336178 44 H 7.100966 8.264488 3.740772 4.579034 6.583834 45 H 7.983043 6.760881 7.384981 9.195109 11.159209 46 H 5.409469 4.816056 4.413057 5.909744 9.447336 47 H 9.682697 8.515730 8.761880 10.623754 13.249891 48 H 7.714764 7.085853 6.473808 7.966055 11.864721 41 42 43 44 45 41 H 0.000000 42 H 6.128436 0.000000 43 H 10.391948 7.462613 0.000000 44 H 5.479774 4.155134 9.288922 0.000000 45 H 11.553198 9.164761 2.250781 10.217467 0.000000 46 H 8.368612 8.082489 4.773568 7.752385 4.281213 47 H 13.082170 11.134990 4.694801 11.497453 2.449592 48 H 10.391743 10.284679 6.323478 9.390901 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897532 0.0621763 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1204876098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0806650308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3140. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3284 520. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000667 -0.000003367 -0.000002074 2 9 0.000000384 -0.000003602 -0.000000972 3 9 0.000000203 -0.000000250 -0.000000795 4 8 -0.000000192 0.000001400 0.000000618 5 7 -0.000000763 -0.000001860 0.000003096 6 7 0.000000300 0.000000184 -0.000001431 7 7 -0.000000903 -0.000000280 0.000004053 8 7 -0.000001181 -0.000002462 0.000005204 9 7 -0.000000390 0.000005328 0.000000731 10 6 0.000000012 -0.000000356 0.000000002 11 6 0.000000483 -0.000000669 -0.000001980 12 6 -0.000000258 -0.000001914 0.000001347 13 6 0.000000058 -0.000000341 -0.000000210 14 6 0.000000755 0.000001045 -0.000003256 15 6 0.000000496 -0.000001056 -0.000001794 16 6 0.000000216 -0.000001950 -0.000000751 17 6 -0.000000040 0.000001342 0.000000047 18 6 0.000000303 -0.000000605 -0.000001324 19 6 0.000000336 -0.000001967 -0.000000902 20 6 -0.000000040 0.000001390 -0.000000169 21 6 -0.000000693 -0.000003122 0.000003674 22 6 0.000000479 -0.000002509 -0.000001579 23 6 0.000000159 -0.000000283 -0.000000561 24 6 0.000000216 0.000000670 -0.000000901 25 6 -0.000001284 -0.000000585 0.000005259 26 6 0.000000249 -0.000000007 -0.000000884 27 6 0.000000012 0.000002567 -0.000000459 28 6 0.000000097 0.000001206 -0.000000548 29 6 -0.000000097 0.000003772 0.000000010 30 6 -0.000000104 0.000003094 -0.000000051 31 6 -0.000000364 0.000004306 0.000000431 32 1 0.000000699 -0.000001938 -0.000002532 33 1 -0.000000350 -0.000001688 0.000001705 34 1 -0.000000035 -0.000003331 0.000000730 35 1 0.000000558 0.000002279 -0.000002698 36 1 0.000000775 0.000001336 -0.000003378 37 1 0.000001094 0.000000738 -0.000004626 38 1 -0.000000534 0.000001480 0.000001928 39 1 -0.000000195 0.000002626 0.000000362 40 1 0.000000442 -0.000003266 -0.000001260 41 1 -0.000000124 0.000002696 0.000000033 42 1 -0.000000551 -0.000004470 0.000003040 43 1 0.000000545 -0.000003443 -0.000001648 44 1 -0.000001560 0.000000376 0.000006339 45 1 0.000000364 -0.000001478 -0.000001252 46 1 -0.000000028 0.000003075 -0.000000407 47 1 0.000000086 0.000000654 -0.000000515 48 1 -0.000000299 0.000005238 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006339 RMS 0.000001916 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 0.000000018 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= -2.55D-11 DEPred=-4.49D-11 R= 5.67D-01 Trust test= 5.67D-01 RLast= 8.75D-05 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 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-4.06207265D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 -0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 -0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 -0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 -0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92432 -0.00000 0.00000 0.00000 0.00000 1.92432 A58 2.10796 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 -0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D5 -2.88293 0.00000 0.00000 0.00000 0.00000 -2.88293 D6 -0.80604 -0.00000 0.00000 0.00000 0.00000 -0.80603 D7 1.31714 -0.00000 0.00000 0.00000 0.00000 1.31714 D8 3.02620 -0.00000 0.00000 -0.00000 -0.00000 3.02620 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01322 -0.00000 0.00000 -0.00000 -0.00000 -1.01322 D11 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0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 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=-1.726300D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573135 2.602390 2 9 0 -3.555970 -0.942293 1.735033 3 9 0 -6.925333 -0.954866 -1.503826 4 8 0 -0.782273 0.312707 -1.216019 5 7 0 -2.180301 1.986191 0.808068 6 7 0 1.562391 -1.045272 0.237836 7 7 0 -1.971457 2.726881 -0.301197 8 7 0 -3.793209 3.458413 0.801957 9 7 0 8.655600 0.780350 -1.744313 10 6 0 -1.502351 -0.185891 -0.116561 11 6 0 -0.864617 -1.548198 0.272386 12 6 0 -1.373815 0.812792 1.053193 13 6 0 -2.968284 -0.396078 -0.486352 14 6 0 -0.773462 -2.475631 -0.936051 15 6 0 0.490715 -1.367152 0.889006 16 6 0 -3.929219 -0.766714 0.446871 17 6 0 -3.407846 -0.222456 -1.795839 18 6 0 2.654880 -0.936529 1.066526 19 6 0 -5.260992 -0.960881 0.140608 20 6 0 -4.735421 -0.407276 -2.156528 21 6 0 -3.275447 2.425722 1.441486 22 6 0 2.395062 -1.185948 2.386773 23 6 0 -5.638973 -0.773574 -1.176861 24 6 0 3.951086 -0.572953 0.484806 25 6 0 -2.963704 3.596886 -0.256538 26 6 0 5.120250 -0.544625 1.252217 27 6 0 4.025862 -0.245165 -0.872717 28 6 0 6.330430 -0.196225 0.684978 29 6 0 5.231534 0.103933 -1.451151 30 6 0 6.392614 0.130779 -0.673659 31 6 0 7.641086 0.489336 -1.264473 32 1 0 -1.520549 -1.988213 1.024413 33 1 0 -0.330069 1.111116 1.134400 34 1 0 -1.696970 0.379125 1.994473 35 1 0 -0.096413 -2.052475 -1.673603 36 1 0 -1.753595 -2.609424 -1.390745 37 1 0 -0.395688 -3.450285 -0.632532 38 1 0 -1.018354 1.250887 -1.305897 39 1 0 -2.679189 0.058539 -2.541325 40 1 0 -5.972365 -1.243685 0.900819 41 1 0 -5.069640 -0.271719 -3.174087 42 1 0 -3.644206 1.973872 2.347062 43 1 0 3.069484 -1.163935 3.225224 44 1 0 -3.084444 4.355400 -1.011529 45 1 0 5.089811 -0.802391 2.301338 46 1 0 3.122215 -0.267741 -1.463167 47 1 0 7.229042 -0.178109 1.284251 48 1 0 5.281185 0.356728 -2.500363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523450 4.239945 6.279073 0.000000 5 N 4.942792 3.365673 6.042351 2.975224 0.000000 6 N 2.557727 5.333837 8.665046 3.074939 4.850018 7 N 5.855471 4.485505 6.288281 2.842410 1.350076 8 N 7.009332 4.504790 5.882506 4.799316 2.183792 9 N 9.330048 12.813890 15.679103 9.464208 11.197564 10 C 3.789000 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122473 6.343442 2.384345 3.809185 12 C 3.545627 2.882192 6.362571 2.397776 1.444774 13 C 4.969482 2.361838 4.123801 2.411107 2.823411 14 C 3.953887 4.150682 6.362437 2.802372 4.992895 15 C 1.743993 4.155951 7.803422 2.978852 4.287866 16 C 5.207838 1.352592 3.580129 3.719357 3.281412 17 C 6.196303 3.606545 3.604776 2.741574 3.628405 18 C 2.534033 6.246726 9.919049 4.310989 5.655800 19 C 6.517454 2.334446 2.339708 4.849886 4.315252 20 C 7.349435 4.101414 2.349807 4.126780 4.587609 21 C 5.786406 3.392402 5.781428 4.212253 1.339309 22 C 1.710950 5.991570 10.102472 5.032051 5.786944 23 C 7.459577 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619407 11.063318 5.107042 6.651888 25 C 6.974136 4.992122 6.161874 4.057718 2.083613 26 C 4.695259 8.698739 12.363663 6.454998 7.739532 27 C 4.961885 8.048014 10.992300 4.852550 6.805913 28 C 6.066074 9.969962 13.456659 7.379929 8.786959 29 C 6.276554 9.405668 12.203001 6.022022 7.973849 30 C 6.749782 10.292114 13.387888 7.197657 8.895670 31 C 8.172933 11.679926 14.639794 8.425350 10.148677 32 H 2.789931 2.396220 6.055700 3.295273 4.034597 33 H 3.242007 3.870876 7.397704 2.523176 2.072585 34 H 3.183068 2.295503 6.430662 3.338914 2.055196 35 H 4.383796 4.981952 6.918651 2.504771 5.178041 36 H 4.821777 3.974716 5.431135 3.084290 5.112390 37 H 3.909462 4.677903 7.044327 3.827534 5.900462 38 H 5.133267 4.527338 6.308480 0.971594 2.521832 39 H 6.389692 4.478577 4.486996 2.327945 3.896558 40 H 6.934937 2.574046 2.602669 5.817252 4.982013 41 H 8.297131 5.180765 2.588447 4.749431 5.413316 42 H 5.647095 2.981004 5.845737 4.862682 2.124069 43 H 2.443399 6.794589 11.059114 6.061448 6.582263 44 H 7.928018 5.985941 6.572192 4.656734 3.121146 45 H 4.425353 8.665438 12.604214 6.935173 7.928466 46 H 4.888336 7.435164 10.071098 3.955127 6.193173 47 H 6.764521 10.821445 14.447251 8.406749 9.666783 48 H 7.096624 9.885411 12.317161 6.198145 8.323139 6 7 8 9 10 6 N 0.000000 7 N 5.196900 0.000000 8 N 7.020247 2.251859 0.000000 9 N 7.587847 10.899812 12.985698 0.000000 10 C 3.202620 2.956077 4.401438 10.332820 0.000000 11 C 2.478809 4.453133 5.824367 10.006185 1.553662 12 C 3.569105 2.419769 3.593870 10.412313 1.543442 13 C 4.633888 3.283416 4.146968 11.750793 1.526396 14 C 2.979957 5.376278 6.881310 10.008092 2.538848 15 C 1.294650 4.923411 6.453345 8.843725 2.525640 16 C 5.502641 4.074020 4.242203 12.867492 2.558221 17 C 5.432873 3.604963 4.521709 12.105164 2.540123 18 C 1.375531 6.057576 7.807904 6.845227 4.386995 19 C 6.824597 4.961434 4.703396 14.151196 3.846313 20 C 6.767750 4.572165 4.958221 13.449900 3.829258 21 C 6.074639 2.197277 1.320427 12.458187 3.520213 22 C 2.308910 6.449953 7.897875 7.754130 4.738842 23 C 7.344033 5.144963 5.023174 14.389978 4.310597 24 C 2.447436 6.825189 8.736509 5.378927 5.500130 25 C 6.502274 1.320401 1.351911 12.048011 4.057653 26 C 3.733361 7.962924 9.781452 4.820109 6.772082 27 C 2.818189 6.717702 8.812429 4.821393 5.580002 28 C 4.863643 8.856547 10.763742 3.501652 7.873693 29 C 4.199519 7.751472 9.888125 3.502529 6.870978 30 C 5.054204 8.765624 10.816727 2.586377 7.920929 31 C 6.446898 9.916425 11.992858 1.159385 9.239918 32 H 3.318487 4.918605 5.905947 10.903430 2.133194 33 H 3.005868 2.713999 4.196863 9.441326 2.149738 34 H 3.967129 3.295058 3.911308 11.014319 2.193988 35 H 2.723910 5.314277 7.082697 9.199327 2.808056 36 H 4.011808 5.450755 6.766581 10.952941 2.749578 37 H 3.221133 6.383589 7.831413 10.052867 3.485283 38 H 3.783610 2.023953 4.125050 9.695308 1.926942 39 H 5.189714 3.555152 4.896705 11.385679 2.706322 40 H 7.566469 5.763463 5.183457 15.002360 4.704786 41 H 7.498228 5.181104 5.599293 13.839555 4.699082 42 H 6.377516 3.221550 2.147886 13.017260 3.914275 43 H 3.348119 7.279092 8.621768 7.725363 5.746806 44 H 7.233342 2.096517 2.143750 12.294169 4.891555 45 H 4.093865 8.312067 9.965473 5.620250 7.048611 46 H 2.435368 6.021912 8.175457 5.638784 4.817329 47 H 5.827340 9.777617 11.616666 3.482228 8.843052 48 H 4.826258 7.940704 10.142505 3.483926 7.210639 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056798 0.000000 15 C 1.499975 2.873253 3.846982 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845994 4.482390 17 C 3.535981 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392116 5.858625 4.258248 2.213720 19 C 4.437389 4.369081 2.443070 4.857117 5.814404 20 C 4.710037 4.805337 2.431539 4.633008 6.124470 21 C 4.792800 2.523592 3.431248 5.994653 5.373556 22 C 3.902226 4.469657 6.135489 4.769066 2.429543 23 C 5.049240 5.067668 2.784220 5.160250 6.495630 24 C 4.918051 5.531539 6.989429 5.287757 3.573275 25 C 5.581919 3.463282 3.999575 6.491099 6.155238 26 C 6.147021 6.637400 8.274605 6.576713 4.716044 27 C 5.189022 5.829658 7.006435 5.292684 4.106067 28 C 7.332583 7.778759 9.374329 7.634705 5.959444 29 C 6.546997 7.099637 8.271509 6.555872 5.487785 30 C 7.508754 7.985273 9.377584 7.629868 6.286345 31 C 8.880342 9.313680 10.674651 8.927682 7.694922 32 H 1.090598 2.804993 2.629305 2.153865 2.109321 33 H 2.846184 1.088576 3.443639 4.165107 2.622159 34 H 2.715321 1.085590 2.893384 4.194099 3.009569 35 H 2.152047 4.156552 3.521486 1.086941 2.716865 36 H 2.163905 4.222395 2.681846 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217063 2.425610 2.680742 3.752825 3.734839 39 H 3.713657 3.897878 2.124422 3.553972 4.883448 40 H 5.155264 5.039739 3.415726 5.649811 6.464270 41 H 5.584782 5.718843 3.413953 5.321952 6.973252 42 H 4.943214 2.859524 3.755232 6.230415 5.512344 43 H 4.933971 5.326169 7.128818 5.814206 3.485579 44 H 6.436501 4.442904 4.781825 7.211748 7.010092 45 H 6.334674 6.778285 8.536346 6.903506 4.844102 46 H 4.532830 5.264400 6.169669 4.508761 3.696784 47 H 8.270933 8.662819 10.352199 8.616753 6.853838 48 H 7.006266 7.558094 8.525063 6.864990 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615373 6.742379 0.000000 19 C 1.380260 2.780153 7.969877 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407099 4.184573 6.827452 4.135668 4.806569 22 C 6.628386 7.217777 1.368491 7.981922 8.490683 23 C 2.357925 2.380082 8.593447 1.383357 1.382146 24 C 7.882777 7.712202 1.466539 9.226665 9.080720 25 C 4.524158 4.141750 7.339676 5.119424 4.773077 26 C 9.087948 9.062167 2.503223 10.448882 10.429413 27 C 8.080633 7.490840 2.473507 9.369351 8.856327 28 C 10.278256 10.049337 3.768727 11.629364 11.426800 29 C 9.395738 8.652412 3.749721 10.665863 10.004952 30 C 10.421196 9.870820 4.258879 11.732915 11.239287 31 C 11.763431 11.084579 5.685851 13.059135 12.440964 32 H 2.761758 3.825391 4.306044 3.978372 4.790944 33 H 4.117380 4.453923 3.620411 5.440110 5.704634 34 H 2.948042 4.201841 4.640111 4.234936 5.203981 35 H 4.565084 3.785433 4.040205 5.581740 4.945735 36 H 3.392013 2.932279 5.317086 4.167082 3.785124 37 H 4.566454 4.565661 4.302526 5.519608 5.515047 38 H 3.951714 2.849641 4.889359 4.998427 4.158084 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634301 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347054 4.695035 7.056110 4.011884 5.209889 43 H 7.540482 8.249441 2.209884 8.885546 9.510643 44 H 5.392274 4.655803 8.078531 5.858978 5.169123 45 H 9.207781 9.451633 2.733431 10.575113 10.796475 46 H 7.322563 6.538686 2.658012 8.563334 7.889401 47 H 11.205108 11.073948 4.641720 12.566687 12.451500 48 H 9.735494 8.736766 4.614400 10.947526 10.051583 21 22 23 24 25 21 C 0.000000 22 C 6.789138 0.000000 23 C 4.762088 8.798594 0.000000 24 C 7.882262 2.532677 9.735019 0.000000 25 C 2.086167 7.653690 5.206244 8.108727 0.000000 26 C 8.907666 3.020789 11.032394 1.398810 9.207539 27 C 8.111614 3.764154 9.684046 1.398536 7.999692 28 C 9.985979 4.400316 12.127093 2.417286 10.082414 29 C 9.280451 4.943584 10.909315 2.417778 8.988312 30 C 10.159331 5.203887 12.076016 2.792551 9.986420 31 C 11.412383 6.607491 13.340261 4.219542 11.096593 32 H 4.768274 4.222755 4.825181 5.677404 5.909050 33 H 3.240021 3.777734 6.089207 4.646111 3.879407 34 H 2.643094 4.398645 5.188975 5.923351 4.126216 35 H 6.313817 4.842001 5.709844 4.819747 6.491896 36 H 5.974132 5.788548 4.302587 6.341000 6.424101 37 H 6.864548 4.693795 5.912116 5.331222 7.509907 38 H 3.744704 5.587968 5.046306 5.588232 3.223236 39 H 4.671387 7.182126 3.363702 7.315517 4.221505 40 H 4.585874 8.498543 2.156133 9.954789 5.815724 41 H 5.639044 9.353114 2.136565 9.739185 5.283291 42 H 1.077135 6.816068 4.893423 8.224522 3.142609 43 H 7.505032 1.076257 9.765652 2.938771 8.437265 44 H 3.126886 8.501763 5.732305 8.719309 1.077002 45 H 9.007641 2.723250 11.278542 2.156183 9.526567 46 H 7.524747 4.024164 8.780447 2.138874 7.309563 47 H 10.823536 5.059511 13.114780 3.397059 10.978009 48 H 9.645458 5.881637 11.057987 3.397750 9.138467 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799710 6.115553 8.060044 7.489734 8.366106 33 H 5.697486 4.984190 6.802453 6.215378 7.030264 34 H 6.919448 6.431277 8.153831 7.742882 8.521853 35 H 6.168275 4.571754 7.093157 5.752095 6.919101 36 H 7.648424 6.265796 8.688131 7.493863 8.624596 37 H 6.513119 5.466314 7.587187 6.705835 7.675074 38 H 6.888416 5.279199 7.749990 6.355919 7.521757 39 H 8.694023 6.916228 9.573253 7.985617 9.262344 40 H 11.120174 10.203285 12.349191 11.527150 12.540369 41 H 11.113078 9.382172 12.035766 10.451019 11.738714 42 H 9.184618 8.609357 10.342398 9.833709 10.642345 43 H 2.912378 4.307194 4.245360 5.305698 5.284011 44 H 9.820988 8.470001 10.594115 9.350065 10.381532 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347486 3.321924 0.000000 34 H 9.891015 2.564455 1.773120 0.000000 35 H 8.154574 3.051489 4.236483 4.682868 0.000000 36 H 9.893346 2.504636 4.716482 4.516008 1.771004 37 H 8.972720 2.479603 4.892109 4.822745 1.768408 38 H 8.692962 4.021730 2.539355 3.480364 3.449259 39 H 10.407882 4.271549 4.487454 4.651989 3.446746 40 H 13.893088 4.515337 6.118427 4.701977 6.465958 41 H 12.875883 5.759323 6.552772 6.205845 5.491405 42 H 11.941727 4.685876 3.632960 2.541508 6.705524 43 H 6.617419 5.156686 4.593949 5.158960 5.900078 44 H 11.403834 6.843410 4.766233 5.174157 7.101235 45 H 4.570839 6.836196 5.865011 6.895691 6.652803 46 H 4.586158 5.541059 4.535071 5.966428 3.686342 47 H 2.666694 8.938643 7.669727 8.971545 8.119387 48 H 2.667235 8.011640 6.728059 8.300525 5.950323 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930621 4.789797 0.000000 39 H 3.049358 4.601056 2.388797 0.000000 40 H 4.991446 6.190281 5.969482 4.938538 0.000000 41 H 4.431853 6.197468 4.713955 2.494737 4.285381 42 H 6.209042 6.989444 4.556524 5.338172 4.226655 43 H 6.830718 5.667195 6.562991 8.233759 9.336180 44 H 7.100967 8.264488 3.740772 4.579030 6.583838 45 H 7.983048 6.760890 7.384970 9.195105 11.159209 46 H 5.409459 4.816034 4.413080 5.909752 9.447342 47 H 9.682699 8.515733 8.761875 10.623751 13.249891 48 H 7.714755 7.085833 6.473830 7.966063 11.864727 41 42 43 44 45 41 H 0.000000 42 H 6.128427 0.000000 43 H 10.391947 7.462616 0.000000 44 H 5.479771 4.155134 9.288916 0.000000 45 H 11.553196 9.164757 2.250778 10.217453 0.000000 46 H 8.368616 8.082519 4.773569 7.752420 4.281213 47 H 13.082168 11.134994 4.694800 11.497448 2.449592 48 H 10.391748 10.284711 6.323479 9.390940 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897535 0.0621763 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1203035902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0804810085 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2197. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2617 2136. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000613 -0.000003349 -0.000002119 2 9 0.000000353 -0.000003606 -0.000000952 3 9 0.000000225 -0.000000249 -0.000000772 4 8 -0.000000223 0.000001474 0.000000625 5 7 -0.000000437 -0.000001861 0.000002794 6 7 0.000000379 0.000000230 -0.000001380 7 7 -0.000001143 -0.000000244 0.000004039 8 7 -0.000001141 -0.000002207 0.000005081 9 7 -0.000000345 0.000005373 0.000000714 10 6 0.000000064 -0.000000292 -0.000000073 11 6 0.000000534 -0.000000685 -0.000001924 12 6 -0.000000238 -0.000001884 0.000001396 13 6 0.000000083 -0.000000301 -0.000000315 14 6 0.000000744 0.000000999 -0.000003268 15 6 0.000000423 -0.000001109 -0.000001744 16 6 0.000000272 -0.000001965 -0.000000590 17 6 -0.000000103 0.000001334 -0.000000022 18 6 0.000000374 -0.000000582 -0.000001272 19 6 0.000000289 -0.000001973 -0.000000846 20 6 0.000000028 0.000001389 -0.000000138 21 6 -0.000000865 -0.000003165 0.000003790 22 6 0.000000550 -0.000002513 -0.000001720 23 6 0.000000116 -0.000000249 -0.000000763 24 6 0.000000184 0.000000644 -0.000000822 25 6 -0.000001162 -0.000000767 0.000005310 26 6 0.000000202 -0.000000029 -0.000000922 27 6 0.000000010 0.000002577 -0.000000439 28 6 0.000000047 0.000001154 -0.000000445 29 6 -0.000000181 0.000003788 -0.000000028 30 6 -0.000000082 0.000003110 -0.000000052 31 6 -0.000000354 0.000004274 0.000000416 32 1 0.000000689 -0.000001941 -0.000002532 33 1 -0.000000353 -0.000001686 0.000001715 34 1 -0.000000057 -0.000003377 0.000000775 35 1 0.000000572 0.000002295 -0.000002716 36 1 0.000000774 0.000001339 -0.000003376 37 1 0.000001090 0.000000747 -0.000004624 38 1 -0.000000547 0.000001412 0.000001949 39 1 -0.000000207 0.000002612 0.000000396 40 1 0.000000412 -0.000003270 -0.000001226 41 1 -0.000000117 0.000002684 0.000000069 42 1 -0.000000604 -0.000004536 0.000003164 43 1 0.000000543 -0.000003448 -0.000001657 44 1 -0.000001562 0.000000346 0.000006378 45 1 0.000000372 -0.000001491 -0.000001280 46 1 -0.000000018 0.000003095 -0.000000412 47 1 0.000000100 0.000000641 -0.000000516 48 1 -0.000000301 0.000005264 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006378 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000037 Search for a local minimum. Step number 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= 6.37D-12 DEPred=-1.73D-12 R=-3.69D+00 Trust test=-3.69D+00 RLast= 3.33D-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 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.37548847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.218382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573165 2.602389 2 9 0 -3.555968 -0.942265 1.735043 3 9 0 -6.925341 -0.954857 -1.503806 4 8 0 -0.782274 0.312685 -1.216035 5 7 0 -2.180282 1.986192 0.808046 6 7 0 1.562385 -1.045276 0.237839 7 7 0 -1.971447 2.726866 -0.301231 8 7 0 -3.793174 3.458432 0.801943 9 7 0 8.655582 0.780405 -1.744296 10 6 0 -1.502349 -0.185901 -0.116569 11 6 0 -0.864621 -1.548209 0.272387 12 6 0 -1.373801 0.812790 1.053176 13 6 0 -2.968285 -0.396083 -0.486351 14 6 0 -0.773469 -2.475649 -0.936044 15 6 0 0.490711 -1.367165 0.889007 16 6 0 -3.929219 -0.766699 0.446880 17 6 0 -3.407850 -0.222477 -1.795840 18 6 0 2.654876 -0.936541 1.066529 19 6 0 -5.260995 -0.960860 0.140623 20 6 0 -4.735427 -0.407293 -2.156522 21 6 0 -3.275414 2.425741 1.441475 22 6 0 2.395061 -1.185975 2.386774 23 6 0 -5.638978 -0.773569 -1.176847 24 6 0 3.951079 -0.572953 0.484811 25 6 0 -2.963684 3.596883 -0.256566 26 6 0 5.120251 -0.544668 1.252213 27 6 0 4.025845 -0.245112 -0.872699 28 6 0 6.330429 -0.196254 0.684976 29 6 0 5.231514 0.104000 -1.451130 30 6 0 6.392602 0.130806 -0.673648 31 6 0 7.641071 0.489378 -1.264459 32 1 0 -1.520555 -1.988216 1.024416 33 1 0 -0.330053 1.111109 1.134376 34 1 0 -1.696954 0.379132 1.994462 35 1 0 -0.096415 -2.052502 -1.673597 36 1 0 -1.753601 -2.609439 -1.390740 37 1 0 -0.395701 -3.450304 -0.632518 38 1 0 -1.018356 1.250863 -1.305922 39 1 0 -2.679193 0.058504 -2.541332 40 1 0 -5.972368 -1.243649 0.900841 41 1 0 -5.069648 -0.271748 -3.174082 42 1 0 -3.644165 1.973904 2.347062 43 1 0 3.069484 -1.163968 3.225224 44 1 0 -3.084427 4.355389 -1.011565 45 1 0 5.089820 -0.802479 2.301322 46 1 0 3.122192 -0.267657 -1.463142 47 1 0 7.229046 -0.178171 1.284242 48 1 0 5.281158 0.356838 -2.500332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523464 4.239945 6.279073 0.000000 5 N 4.942809 3.365664 6.042351 2.975224 0.000000 6 N 2.557727 5.333832 8.665045 3.074936 4.850000 7 N 5.855493 4.485492 6.288270 2.842407 1.350076 8 N 7.009347 4.504783 5.882522 4.799321 2.183792 9 N 9.330047 12.813873 15.679099 9.464193 11.197515 10 C 3.789010 2.866688 5.650183 1.405675 2.456113 11 C 2.830615 3.122479 6.343442 2.384345 3.809184 12 C 3.545644 2.882189 6.362572 2.397776 1.444774 13 C 4.969486 2.361838 4.123801 2.411107 2.823411 14 C 3.953879 4.150696 6.362444 2.802370 4.992895 15 C 1.743993 4.155951 7.803422 2.978857 4.287862 16 C 5.207840 1.352592 3.580129 3.719357 3.281407 17 C 6.196306 3.606545 3.604776 2.741573 3.628410 18 C 2.534032 6.246720 9.919048 4.310992 5.655788 19 C 6.517454 2.334446 2.339708 4.849885 4.315248 20 C 7.349436 4.101414 2.349807 4.126779 4.587613 21 C 5.786418 3.392397 5.781444 4.212258 1.339309 22 C 1.710950 5.991568 10.102471 5.032063 5.786950 23 C 7.459577 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619398 11.063316 5.107040 6.651864 25 C 6.974155 4.992111 6.161872 4.057720 2.083613 26 C 4.695259 8.698735 12.363664 6.455006 7.739530 27 C 4.961884 8.047995 10.992294 4.852528 6.805854 28 C 6.066074 9.969955 13.456659 7.379932 8.786946 29 C 6.276553 9.405648 12.202995 6.021998 7.973785 30 C 6.749781 10.292100 13.387884 7.197646 8.895629 31 C 8.172932 11.679909 14.639790 8.425337 10.148631 32 H 2.789929 2.396228 6.055695 3.295273 4.034597 33 H 3.242031 3.870874 7.397705 2.523176 2.072585 34 H 3.183079 2.295500 6.430664 3.338914 2.055196 35 H 4.383789 4.981964 6.918663 2.504770 5.178041 36 H 4.821771 3.974734 5.431144 3.084283 5.112391 37 H 3.909448 4.677915 7.044331 3.827533 5.900461 38 H 5.133288 4.527334 6.308473 0.971594 2.521833 39 H 6.389696 4.478577 4.486996 2.327944 3.896566 40 H 6.934936 2.574046 2.602669 5.817251 4.982007 41 H 8.297132 5.180765 2.588447 4.749430 5.413323 42 H 5.647101 2.981004 5.845763 4.862687 2.124070 43 H 2.443400 6.794586 11.059113 6.061462 6.582272 44 H 7.928039 5.985928 6.572186 4.656735 3.121146 45 H 4.425354 8.665440 12.604218 6.935191 7.928490 46 H 4.888334 7.435139 10.071088 3.955087 6.193090 47 H 6.764522 10.821441 14.447254 8.406757 9.666783 48 H 7.096623 9.885386 12.317152 6.198110 8.323055 6 7 8 9 10 6 N 0.000000 7 N 5.196886 0.000000 8 N 7.020229 2.251859 0.000000 9 N 7.587846 10.899766 12.985634 0.000000 10 C 3.202613 2.956073 4.401443 10.332803 0.000000 11 C 2.478809 4.453130 5.824371 10.006184 1.553662 12 C 3.569086 2.419770 3.593870 10.412273 1.543442 13 C 4.633884 3.283408 4.146978 11.750781 1.526396 14 C 2.979964 5.376273 6.881318 10.008105 2.538849 15 C 1.294650 4.923412 6.453343 8.843724 2.525640 16 C 5.502638 4.074008 4.242206 12.867479 2.558222 17 C 5.432871 3.604960 4.521729 12.105157 2.540123 18 C 1.375531 6.057572 7.807889 6.845226 4.386992 19 C 6.824595 4.961420 4.703401 14.151185 3.846314 20 C 6.767749 4.572160 4.958244 13.449895 3.829258 21 C 6.074619 2.197277 1.320427 12.458127 3.520218 22 C 2.308910 6.449968 7.897876 7.754129 4.738847 23 C 7.344032 5.144953 5.023190 14.389972 4.310597 24 C 2.447436 6.825173 8.736481 5.378926 5.500122 25 C 6.502260 1.320401 1.351911 12.047956 4.057654 26 C 3.733359 7.962933 9.781447 4.820109 6.772083 27 C 2.818190 6.717645 8.812362 4.821393 5.579979 28 C 4.863641 8.856544 10.763723 3.501652 7.873689 29 C 4.199519 7.751409 9.888051 3.502529 6.870954 30 C 5.054204 8.765589 10.816677 2.586377 7.920915 31 C 6.446897 9.916384 11.992800 1.159385 9.239901 32 H 3.318488 4.918602 5.905951 10.903431 2.133194 33 H 3.005844 2.714003 4.196861 9.441280 2.149738 34 H 3.967109 3.295058 3.911307 11.014279 2.193988 35 H 2.723915 5.314273 7.082706 9.199337 2.808058 36 H 4.011813 5.450747 6.766592 10.952951 2.749578 37 H 3.221146 6.383585 7.831419 10.052894 3.485284 38 H 3.783607 2.023950 4.125053 9.695287 1.926941 39 H 5.189712 3.555154 4.896728 11.385673 2.706321 40 H 7.566467 5.763448 5.183457 15.002349 4.704787 41 H 7.498227 5.181101 5.599321 13.839554 4.699082 42 H 6.377494 3.221550 2.147887 13.017197 3.914282 43 H 3.348119 7.279111 8.621772 7.725362 5.746812 44 H 7.233330 2.096517 2.143750 12.294114 4.891554 45 H 4.093862 8.312103 9.965495 5.620250 7.048621 46 H 2.435369 6.021825 8.175368 5.638784 4.817294 47 H 5.827339 9.777630 11.616662 3.482228 8.843053 48 H 4.826259 7.940615 10.142406 3.483926 7.210608 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873250 3.846982 2.481472 0.000000 16 C 3.167486 3.064726 1.389845 3.846004 4.482390 17 C 3.535978 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392104 5.858623 4.258250 2.213720 19 C 4.437391 4.369081 2.443070 4.857128 5.814403 20 C 4.710034 4.805340 2.431540 4.633009 6.124469 21 C 4.792803 2.523592 3.431259 5.994660 5.373551 22 C 3.902226 4.469660 6.135491 4.769063 2.429543 23 C 5.049241 5.067670 2.784220 5.160256 6.495630 24 C 4.918050 5.531517 6.989424 5.287763 3.573275 25 C 5.581920 3.463282 3.999575 6.491100 6.155238 26 C 6.147020 6.637396 8.274606 6.576709 4.716043 27 C 5.189022 5.829609 7.006420 5.292705 4.106067 28 C 7.332582 7.778747 9.374328 7.634704 5.959443 29 C 6.546997 7.099586 8.271493 6.555893 5.487785 30 C 7.508753 7.985239 9.377575 7.629878 6.286344 31 C 8.880341 9.313643 10.674639 8.927694 7.694921 32 H 1.090598 2.804996 2.629302 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165104 2.622156 34 H 2.715320 1.085590 2.893385 4.194099 3.009562 35 H 2.152047 4.156550 3.521493 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425612 2.680737 3.752822 3.734845 39 H 3.713652 3.897882 2.124422 3.553965 4.883447 40 H 5.155268 5.039738 3.415726 5.649825 6.464270 41 H 5.584778 5.718847 3.413953 5.321949 6.973251 42 H 4.943219 2.859524 3.755247 6.230426 5.512337 43 H 4.933971 5.326176 7.128821 5.814202 3.485580 44 H 6.436500 4.442904 4.781822 7.211749 7.010094 45 H 6.334671 6.778301 8.536354 6.903491 4.844100 46 H 4.532831 5.264331 6.169645 4.508795 3.696784 47 H 8.270932 8.662816 10.352201 8.616747 6.853837 48 H 7.006267 7.558029 8.525041 6.865019 6.116224 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615369 6.742380 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407104 4.184591 6.827434 4.135676 4.806590 22 C 6.628385 7.217780 1.368491 7.981921 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882771 7.712201 1.466539 9.226660 9.080720 25 C 4.524151 4.141758 7.339668 5.119416 4.773084 26 C 9.087947 9.062171 2.503222 10.448881 10.429417 27 C 8.080618 7.490829 2.473507 9.369339 8.856319 28 C 10.278252 10.049338 3.768726 11.629361 11.426802 29 C 9.395722 8.652400 3.749720 10.665850 10.004944 30 C 10.421185 9.870815 4.258879 11.732907 11.239283 31 C 11.763419 11.084573 5.685850 13.059125 12.440960 32 H 2.761759 3.825384 4.306044 3.978371 4.790938 33 H 4.117379 4.453925 3.620397 5.440109 5.704636 34 H 2.948042 4.201843 4.640094 4.234937 5.203984 35 H 4.565096 3.785438 4.040205 5.581753 4.945742 36 H 3.392027 2.932275 5.317088 4.167097 3.785123 37 H 4.566463 4.565657 4.302532 5.519616 5.515045 38 H 3.951708 2.849637 4.889365 4.998420 4.158079 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347067 4.695058 7.056087 4.011902 5.209916 43 H 7.540482 8.249445 2.209884 8.885544 9.510645 44 H 5.392265 4.655808 8.078527 5.858967 5.169126 45 H 9.207785 9.451642 2.733430 10.575116 10.796482 46 H 7.322542 6.538668 2.658011 8.563318 7.889388 47 H 11.205107 11.073953 4.641720 12.566686 12.451505 48 H 9.735473 8.736748 4.614400 10.947510 10.051570 21 22 23 24 25 21 C 0.000000 22 C 6.789135 0.000000 23 C 4.762104 8.798594 0.000000 24 C 7.882232 2.532677 9.735017 0.000000 25 C 2.086167 7.653700 5.206244 8.108707 0.000000 26 C 8.907656 3.020789 11.032395 1.398810 9.207544 27 C 8.111550 3.764152 9.684038 1.398536 7.999629 28 C 9.985958 4.400316 12.127093 2.417286 10.082406 29 C 9.280381 4.943583 10.909306 2.417778 8.988242 30 C 10.159282 5.203886 12.076011 2.792551 9.986378 31 C 11.412328 6.607490 13.340255 4.219541 11.096543 32 H 4.768279 4.222755 4.825177 5.677405 5.909050 33 H 3.240018 3.777742 6.089208 4.646084 3.879408 34 H 2.643093 4.398642 5.188977 5.923326 4.126215 35 H 6.313824 4.841997 5.709855 4.819751 6.491900 36 H 5.974144 5.788545 4.302595 6.341005 6.424102 37 H 6.864554 4.693790 5.912120 5.331235 7.509908 38 H 3.744708 5.587986 5.046300 5.588230 3.223237 39 H 4.671407 7.182131 3.363702 7.315517 4.221519 40 H 4.585877 8.498540 2.156133 9.954783 5.815713 41 H 5.639068 9.353117 2.136565 9.739185 5.283302 42 H 1.077135 6.816058 4.893447 8.224487 3.142609 43 H 7.505032 1.076257 9.765652 2.938771 8.437279 44 H 3.126887 8.501776 5.732300 8.719292 1.077002 45 H 9.007657 2.723252 11.278546 2.156183 9.526600 46 H 7.524663 4.024162 8.780434 2.138874 7.309472 47 H 10.823528 5.059512 13.114782 3.397059 10.978018 48 H 9.645368 5.881635 11.057975 3.397750 9.138369 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115555 8.060043 7.489736 8.366107 33 H 5.697482 4.984129 6.802439 6.215315 7.030223 34 H 6.919438 6.431230 8.153814 7.742834 8.521819 35 H 6.168268 4.571775 7.093154 5.752114 6.919109 36 H 7.648420 6.265813 8.688129 7.493880 8.624604 37 H 6.513115 5.466353 7.587190 6.705875 7.675096 38 H 6.888431 5.279166 7.749997 6.355884 7.521742 39 H 8.694028 6.916217 9.573257 7.985606 9.262340 40 H 11.120172 10.203273 12.349187 11.527137 12.540360 41 H 11.113083 9.382167 12.035770 10.451013 11.738713 42 H 9.184601 8.609294 10.342370 9.833640 10.642292 43 H 2.912380 4.307191 4.245361 5.305696 5.284010 44 H 9.820998 8.469939 10.594112 9.349995 10.381492 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347441 3.321927 0.000000 34 H 9.890977 2.564458 1.773120 0.000000 35 H 8.154583 3.051489 4.236477 4.682865 0.000000 36 H 9.893355 2.504637 4.716479 4.516011 1.771004 37 H 8.972744 2.479603 4.892107 4.822745 1.768409 38 H 8.692943 4.021730 2.539359 3.480365 3.449258 39 H 10.407877 4.271541 4.487457 4.651991 3.446745 40 H 13.893078 4.515338 6.118426 4.701977 6.465972 41 H 12.875882 5.759314 6.552775 6.205848 5.491410 42 H 11.941668 4.685884 3.632954 2.541506 6.705533 43 H 6.617417 5.156685 4.593960 5.158959 5.900073 44 H 11.403785 6.843408 4.766235 5.174156 7.101237 45 H 4.570839 6.836192 5.865032 6.895699 6.652787 46 H 4.586158 5.541062 4.534985 5.966366 3.686379 47 H 2.666694 8.938641 7.669725 8.971537 8.119379 48 H 2.667234 8.011644 6.727980 8.300465 5.950353 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930612 4.789796 0.000000 39 H 3.049344 4.601047 2.388795 0.000000 40 H 4.991464 6.190293 5.969474 4.938538 0.000000 41 H 4.431848 6.197463 4.713951 2.494736 4.285381 42 H 6.209060 6.989453 4.556528 5.338195 4.226669 43 H 6.830714 5.667187 6.563012 8.233765 9.336176 44 H 7.100965 8.264488 3.740772 4.579042 6.583823 45 H 7.983034 6.760868 7.385001 9.195116 11.159210 46 H 5.409486 4.816093 4.413022 5.909733 9.447327 47 H 9.682693 8.515726 8.761891 10.623758 13.249889 48 H 7.714780 7.085887 6.473776 7.966045 11.864711 41 42 43 44 45 41 H 0.000000 42 H 6.128456 0.000000 43 H 10.391950 7.462606 0.000000 44 H 5.479779 4.155135 9.288934 0.000000 45 H 11.553203 9.164763 2.250784 10.217492 0.000000 46 H 8.368606 8.082440 4.773566 7.752329 4.281213 47 H 13.082174 11.134978 4.694802 11.497462 2.449592 48 H 10.391739 10.284625 6.323476 9.390839 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897528 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1207957313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0809731574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1346 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2602 2150. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000683 -0.000003412 -0.000002075 2 9 0.000000442 -0.000003622 -0.000001016 3 9 0.000000155 -0.000000261 -0.000000829 4 8 -0.000000177 0.000001346 0.000000608 5 7 -0.000000927 -0.000001855 0.000003267 6 7 0.000000227 0.000000121 -0.000001422 7 7 -0.000000738 -0.000000177 0.000004069 8 7 -0.000001236 -0.000002655 0.000005177 9 7 -0.000000340 0.000005312 0.000000700 10 6 -0.000000035 -0.000000436 -0.000000018 11 6 0.000000497 -0.000000660 -0.000001979 12 6 -0.000000279 -0.000002034 0.000001241 13 6 0.000000050 -0.000000377 -0.000000135 14 6 0.000000752 0.000001090 -0.000003215 15 6 0.000000520 -0.000001009 -0.000001830 16 6 0.000000271 -0.000001926 -0.000000819 17 6 -0.000000007 0.000001348 0.000000081 18 6 0.000000344 -0.000000606 -0.000001348 19 6 0.000000282 -0.000001980 -0.000000962 20 6 -0.000000074 0.000001409 -0.000000190 21 6 -0.000000646 -0.000002957 0.000003590 22 6 0.000000409 -0.000002466 -0.000001535 23 6 0.000000232 -0.000000297 -0.000000425 24 6 0.000000144 0.000000663 -0.000000967 25 6 -0.000001357 -0.000000533 0.000005326 26 6 0.000000352 0.000000027 -0.000000868 27 6 0.000000041 0.000002573 -0.000000473 28 6 0.000000147 0.000001289 -0.000000830 29 6 0.000000139 0.000003764 0.000000140 30 6 -0.000000003 0.000003083 -0.000000098 31 6 -0.000000681 0.000004270 0.000000602 32 1 0.000000699 -0.000001925 -0.000002545 33 1 -0.000000331 -0.000001697 0.000001669 34 1 -0.000000051 -0.000003292 0.000000786 35 1 0.000000552 0.000002276 -0.000002683 36 1 0.000000744 0.000001329 -0.000003398 37 1 0.000001097 0.000000737 -0.000004626 38 1 -0.000000495 0.000001533 0.000001916 39 1 -0.000000189 0.000002628 0.000000344 40 1 0.000000467 -0.000003266 -0.000001274 41 1 -0.000000126 0.000002702 0.000000037 42 1 -0.000000519 -0.000004427 0.000003009 43 1 0.000000548 -0.000003434 -0.000001616 44 1 -0.000001559 0.000000365 0.000006354 45 1 0.000000342 -0.000001464 -0.000001215 46 1 -0.000000071 0.000003045 -0.000000405 47 1 0.000000030 0.000000665 -0.000000516 48 1 -0.000000324 0.000005194 0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006354 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000072 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= 1.23D-11 DEPred=-1.22D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-8.76860926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 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0.00000 -0.00000 -0.00000 -3.13888 D102 0.00939 -0.00000 0.00000 -0.00001 -0.00001 0.00938 D103 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00286 D104 -3.13205 -0.00000 0.00000 -0.00001 -0.00001 -3.13206 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13977 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 0.00001 0.00001 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00509 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000388 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-4.258033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573113 2.602390 2 9 0 -3.555971 -0.942319 1.735025 3 9 0 -6.925327 -0.954871 -1.503843 4 8 0 -0.782272 0.312725 -1.216007 5 7 0 -2.180315 1.986191 0.808086 6 7 0 1.562394 -1.045270 0.237833 7 7 0 -1.971462 2.726893 -0.301169 8 7 0 -3.793235 3.458399 0.801969 9 7 0 8.655612 0.780308 -1.744326 10 6 0 -1.502353 -0.185884 -0.116555 11 6 0 -0.864614 -1.548191 0.272385 12 6 0 -1.373826 0.812792 1.053206 13 6 0 -2.968284 -0.396074 -0.486352 14 6 0 -0.773458 -2.475617 -0.936057 15 6 0 0.490718 -1.367143 0.889004 16 6 0 -3.929218 -0.766727 0.446864 17 6 0 -3.407843 -0.222438 -1.795839 18 6 0 2.654883 -0.936521 1.066523 19 6 0 -5.260990 -0.960897 0.140595 20 6 0 -4.735416 -0.407261 -2.156533 21 6 0 -3.275472 2.425707 1.441494 22 6 0 2.395063 -1.185926 2.386773 23 6 0 -5.638968 -0.773576 -1.176872 24 6 0 3.951090 -0.572952 0.484802 25 6 0 -2.963717 3.596890 -0.256514 26 6 0 5.120249 -0.544587 1.252222 27 6 0 4.025876 -0.245212 -0.872732 28 6 0 6.330430 -0.196198 0.684980 29 6 0 5.231550 0.103875 -1.451168 30 6 0 6.392623 0.130759 -0.673668 31 6 0 7.641097 0.489304 -1.264484 32 1 0 -1.520544 -1.988212 1.024410 33 1 0 -0.330082 1.111119 1.134421 34 1 0 -1.696984 0.379117 1.994483 35 1 0 -0.096411 -2.052454 -1.673609 36 1 0 -1.753591 -2.609411 -1.390750 37 1 0 -0.395678 -3.450271 -0.632544 38 1 0 -1.018352 1.250906 -1.305876 39 1 0 -2.679186 0.058570 -2.541320 40 1 0 -5.972363 -1.243715 0.900802 41 1 0 -5.069634 -0.271693 -3.174090 42 1 0 -3.644238 1.973846 2.347062 43 1 0 3.069484 -1.163909 3.225225 44 1 0 -3.084453 4.355409 -1.011499 45 1 0 5.089803 -0.802313 2.301352 46 1 0 3.122234 -0.267816 -1.463190 47 1 0 7.229036 -0.178052 1.284261 48 1 0 5.281208 0.356633 -2.500389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430252 0.000000 3 F 8.720037 4.673647 0.000000 4 O 4.523437 4.239945 6.279074 0.000000 5 N 4.942777 3.365682 6.042351 2.975225 0.000000 6 N 2.557727 5.333840 8.665046 3.074941 4.850032 7 N 5.855453 4.485518 6.288291 2.842412 1.350076 8 N 7.009321 4.504799 5.882493 4.799311 2.183792 9 N 9.330048 12.813903 15.679106 9.464218 11.197601 10 C 3.788992 2.866686 5.650182 1.405675 2.456115 11 C 2.830615 3.122467 6.343442 2.384344 3.809186 12 C 3.545613 2.882195 6.362570 2.397776 1.444774 13 C 4.969478 2.361838 4.123801 2.411107 2.823412 14 C 3.953893 4.150670 6.362432 2.802374 4.992896 15 C 1.743993 4.155950 7.803423 2.978847 4.287868 16 C 5.207836 1.352592 3.580129 3.719358 3.281417 17 C 6.196300 3.606545 3.604776 2.741574 3.628401 18 C 2.534033 6.246730 9.919049 4.310985 5.655808 19 C 6.517454 2.334446 2.339708 4.849886 4.315256 20 C 7.349434 4.101414 2.349807 4.126780 4.587605 21 C 5.786396 3.392409 5.781416 4.212250 1.339309 22 C 1.710950 5.991571 10.102472 5.032040 5.786938 23 C 7.459577 3.584201 1.339588 4.976854 4.849604 24 C 3.972344 7.619414 11.063319 5.107043 6.651906 25 C 6.974119 4.992134 6.161876 4.057717 2.083613 26 C 4.695259 8.698740 12.363661 6.454989 7.739530 27 C 4.961886 8.048028 10.992305 4.852568 6.805961 28 C 6.066074 9.969966 13.456658 7.379925 8.786965 29 C 6.276555 9.405683 12.203007 6.022040 7.973900 30 C 6.749783 10.292125 13.387890 7.197664 8.895701 31 C 8.172933 11.679937 14.639796 8.425359 10.148711 32 H 2.789932 2.396212 6.055703 3.295273 4.034597 33 H 3.241987 3.870878 7.397703 2.523176 2.072585 34 H 3.183059 2.295506 6.430660 3.338914 2.055196 35 H 4.383802 4.981941 6.918641 2.504771 5.178042 36 H 4.821782 3.974700 5.431128 3.084295 5.112390 37 H 3.909474 4.677891 7.044324 3.827535 5.900463 38 H 5.133249 4.527342 6.308487 0.971594 2.521832 39 H 6.389688 4.478577 4.486996 2.327946 3.896551 40 H 6.934938 2.574046 2.602670 5.817252 4.982019 41 H 8.297131 5.180765 2.588447 4.749432 5.413310 42 H 5.647090 2.981006 5.845717 4.862677 2.124070 43 H 2.443399 6.794590 11.059115 6.061436 6.582254 44 H 7.928000 5.985954 6.572199 4.656733 3.121146 45 H 4.425353 8.665434 12.604211 6.935156 7.928443 46 H 4.888338 7.435184 10.071106 3.955160 6.193243 47 H 6.764521 10.821446 14.447248 8.406739 9.666777 48 H 7.096625 9.885431 12.317168 6.198173 8.323207 6 7 8 9 10 6 N 0.000000 7 N 5.196910 0.000000 8 N 7.020260 2.251859 0.000000 9 N 7.587848 10.899844 12.985745 0.000000 10 C 3.202626 2.956081 4.401434 10.332832 0.000000 11 C 2.478809 4.453136 5.824365 10.006185 1.553662 12 C 3.569120 2.419769 3.593870 10.412343 1.543442 13 C 4.633891 3.283424 4.146961 11.750801 1.526396 14 C 2.979952 5.376282 6.881303 10.008082 2.538848 15 C 1.294650 4.923411 6.453347 8.843725 2.525639 16 C 5.502644 4.074033 4.242202 12.867501 2.558221 17 C 5.432876 3.604967 4.521692 12.105169 2.540123 18 C 1.375531 6.057577 7.807915 6.845227 4.386996 19 C 6.824599 4.961446 4.703393 14.151203 3.846313 20 C 6.767751 4.572170 4.958202 13.449902 3.829258 21 C 6.074655 2.197278 1.320426 12.458232 3.520209 22 C 2.308909 6.449940 7.897873 7.754130 4.738838 23 C 7.344034 5.144973 5.023162 14.389982 4.310596 24 C 2.447437 6.825200 8.736530 5.378927 5.500136 25 C 6.502285 1.320401 1.351911 12.048051 4.057653 26 C 3.733362 7.962912 9.781453 4.820108 6.772080 27 C 2.818189 6.717749 8.812482 4.821393 5.580021 28 C 4.863644 8.856543 10.763752 3.501652 7.873694 29 C 4.199519 7.751522 9.888184 3.502529 6.870997 30 C 5.054205 8.765648 10.816765 2.586376 7.920940 31 C 6.446898 9.916454 11.992901 1.159385 9.239929 32 H 3.318486 4.918608 5.905945 10.903429 2.133195 33 H 3.005886 2.713996 4.196865 9.441362 2.149738 34 H 3.967146 3.295058 3.911309 11.014350 2.193989 35 H 2.723906 5.314280 7.082690 9.199319 2.808055 36 H 4.011805 5.450762 6.766572 10.952932 2.749578 37 H 3.221123 6.383593 7.831407 10.052846 3.485283 38 H 3.783611 2.023955 4.125047 9.695323 1.926943 39 H 5.189717 3.555151 4.896684 11.385682 2.706322 40 H 7.566470 5.763478 5.183459 15.002367 4.704786 41 H 7.498229 5.181106 5.599270 13.839556 4.699083 42 H 6.377533 3.221550 2.147886 13.017308 3.914270 43 H 3.348119 7.279074 8.621764 7.725364 5.746800 44 H 7.233351 2.096517 2.143750 12.294207 4.891555 45 H 4.093867 8.312031 9.965449 5.620249 7.048601 46 H 2.435367 6.021985 8.175532 5.638784 4.817358 47 H 5.827342 9.777600 11.616663 3.482228 8.843048 48 H 4.826258 7.940776 10.142585 3.483926 7.210665 11 12 13 14 15 11 C 0.000000 12 C 2.538350 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526027 3.889889 3.056794 0.000000 15 C 1.499975 2.873257 3.846982 2.481472 0.000000 16 C 3.167479 3.064728 1.389845 3.845985 4.482390 17 C 3.535984 3.650477 1.392163 3.571558 4.870063 18 C 3.659461 4.392125 5.858627 4.258247 2.213721 19 C 4.437387 4.369082 2.443070 4.857108 5.814404 20 C 4.710039 4.805334 2.431539 4.633009 6.124471 21 C 4.792798 2.523592 3.431240 5.994647 5.373559 22 C 3.902226 4.469653 6.135487 4.769069 2.429543 23 C 5.049240 5.067667 2.784220 5.160245 6.495631 24 C 4.918051 5.531555 6.989432 5.287753 3.573275 25 C 5.581919 3.463282 3.999576 6.491097 6.155238 26 C 6.147023 6.637401 8.274603 6.576718 4.716045 27 C 5.189021 5.829699 7.006448 5.292667 4.106067 28 C 7.332584 7.778767 9.374329 7.634706 5.959445 29 C 6.546997 7.099679 8.271523 6.555855 5.487785 30 C 7.508754 7.985299 9.377592 7.629860 6.286346 31 C 8.880342 9.313708 10.674658 8.927673 7.694922 32 H 1.090598 2.804991 2.629307 2.153864 2.109321 33 H 2.846184 1.088576 3.443639 4.165109 2.622160 34 H 2.715323 1.085590 2.893384 4.194100 3.009576 35 H 2.152047 4.156554 3.521480 1.086941 2.716865 36 H 2.163905 4.222395 2.681842 1.088718 3.431826 37 H 2.157940 4.687455 3.995971 1.088480 2.727678 38 H 3.217062 2.425608 2.680746 3.752827 3.734833 39 H 3.713662 3.897875 2.124422 3.553980 4.883449 40 H 5.155260 5.039741 3.415726 5.649800 6.464270 41 H 5.584785 5.718840 3.413953 5.321954 6.973253 42 H 4.943211 2.859524 3.755220 6.230407 5.512350 43 H 4.933971 5.326163 7.128816 5.814210 3.485579 44 H 6.436501 4.442904 4.781827 7.211748 7.010091 45 H 6.334677 6.778269 8.536339 6.903520 4.844104 46 H 4.532829 5.264458 6.169689 4.508732 3.696784 47 H 8.270935 8.662817 10.352195 8.616759 6.853839 48 H 7.006265 7.558148 8.525082 6.864965 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615375 6.742379 0.000000 19 C 1.380260 2.780153 7.969879 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407096 4.184557 6.827465 4.135663 4.806552 22 C 6.628386 7.217774 1.368491 7.981923 8.490681 23 C 2.357925 2.380082 8.593447 1.383357 1.382146 24 C 7.882782 7.712204 1.466539 9.226668 9.080721 25 C 4.524166 4.141743 7.339680 5.119432 4.773072 26 C 9.087948 9.062163 2.503223 10.448882 10.429410 27 C 8.080645 7.490850 2.473508 9.369360 8.856333 28 C 10.278258 10.049335 3.768727 11.629366 11.426797 29 C 9.395751 8.652421 3.749721 10.665873 10.004959 30 C 10.421204 9.870824 4.258880 11.732921 11.239289 31 C 11.763439 11.084583 5.685851 13.059141 12.440966 32 H 2.761757 3.825397 4.306044 3.978372 4.790950 33 H 4.117380 4.453921 3.620421 5.440110 5.704632 34 H 2.948042 4.201839 4.640124 4.234935 5.203978 35 H 4.565075 3.785430 4.040204 5.581730 4.945730 36 H 3.392000 2.932284 5.317085 4.167069 3.785125 37 H 4.566447 4.565665 4.302522 5.519600 5.515050 38 H 3.951719 2.849645 4.889352 4.998433 4.158089 39 H 3.342594 1.079652 6.516059 3.859753 2.143161 40 H 2.146629 3.858968 8.634303 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347044 4.695016 7.056127 4.011870 5.209866 43 H 7.540482 8.249437 2.209885 8.885547 9.510641 44 H 5.392284 4.655798 8.078532 5.858989 5.169121 45 H 9.207776 9.451625 2.733432 10.575109 10.796468 46 H 7.322581 6.538702 2.658013 8.563348 7.889413 47 H 11.205107 11.073942 4.641720 12.566685 12.451495 48 H 9.735511 8.736780 4.614400 10.947539 10.051593 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762076 8.798594 0.000000 24 C 7.882285 2.532677 9.735021 0.000000 25 C 2.086167 7.653679 5.206246 8.108741 0.000000 26 C 8.907670 3.020788 11.032392 1.398810 9.207530 27 C 8.111666 3.764155 9.684053 1.398536 7.999742 28 C 9.985993 4.400316 12.127092 2.417287 10.082415 29 C 9.280507 4.943585 10.909323 2.417778 8.988367 30 C 10.159368 5.203888 12.076019 2.792552 9.986450 31 C 11.412424 6.607491 13.340265 4.219542 11.096628 32 H 4.768271 4.222756 4.825184 5.677404 5.909050 33 H 3.240024 3.777726 6.089206 4.646131 3.879406 34 H 2.643095 4.398647 5.188972 5.923370 4.126216 35 H 6.313812 4.842005 5.709835 4.819744 6.491894 36 H 5.974123 5.788550 4.302580 6.340997 6.424101 37 H 6.864544 4.693801 5.912113 5.331212 7.509906 38 H 3.744701 5.587952 5.046312 5.588232 3.223235 39 H 4.671370 7.182121 3.363702 7.315518 4.221492 40 H 4.585873 8.498544 2.156133 9.954793 5.815736 41 H 5.639025 9.353112 2.136565 9.739184 5.283282 42 H 1.077135 6.816076 4.893403 8.224549 3.142609 43 H 7.505031 1.076257 9.765652 2.938772 8.437252 44 H 3.126886 8.501750 5.732311 8.719320 1.077002 45 H 9.007624 2.723248 11.278537 2.156183 9.526533 46 H 7.524818 4.024166 8.780457 2.138874 7.309638 47 H 10.823538 5.059510 13.114777 3.397059 10.977996 48 H 9.645531 5.881638 11.057997 3.397750 9.138546 26 27 28 29 30 26 C 0.000000 27 C 2.408880 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405011 2.404678 1.398819 1.397613 0.000000 31 C 3.709098 3.709825 2.447073 2.447309 1.426991 32 H 6.799711 6.115551 8.060045 7.489732 8.366105 33 H 5.697485 4.984241 6.802462 6.215429 7.030296 34 H 6.919454 6.431316 8.153843 7.742922 8.521881 35 H 6.168281 4.571737 7.093160 5.752078 6.919095 36 H 7.648429 6.265781 8.688133 7.493848 8.624590 37 H 6.513124 5.466282 7.587187 6.705803 7.675057 38 H 6.888402 5.279225 7.749982 6.355947 7.521767 39 H 8.694017 6.916236 9.573250 7.985626 9.262347 40 H 11.120175 10.203294 12.349194 11.527160 12.540375 41 H 11.113074 9.382177 12.035762 10.451023 11.738714 42 H 9.184629 8.609410 10.342418 9.833766 10.642385 43 H 2.912377 4.307196 4.245360 5.305700 5.284012 44 H 9.820974 8.470050 10.594112 9.350121 10.381560 45 H 1.080751 3.393686 2.125838 3.862988 3.379158 46 H 3.382621 1.079685 3.861643 2.141848 3.387869 47 H 2.140645 3.862300 1.080259 3.398824 2.151380 48 H 3.862666 2.141808 3.398980 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762826 0.000000 33 H 8.347519 3.321920 0.000000 34 H 9.891044 2.564453 1.773120 0.000000 35 H 8.154566 3.051489 4.236488 4.682870 0.000000 36 H 9.893338 2.504635 4.716483 4.516006 1.771004 37 H 8.972700 2.479604 4.892111 4.822746 1.768408 38 H 8.692974 4.021731 2.539351 3.480363 3.449260 39 H 10.407885 4.271557 4.487451 4.651986 3.446748 40 H 13.893095 4.515335 6.118428 4.701977 6.465945 41 H 12.875883 5.759330 6.552769 6.205841 5.491402 42 H 11.941771 4.685871 3.632964 2.541509 6.705517 43 H 6.617419 5.156686 4.593937 5.158960 5.900082 44 H 11.403867 6.843411 4.766231 5.174157 7.101232 45 H 4.570838 6.836199 5.864989 6.895681 6.652818 46 H 4.586157 5.541056 4.535143 5.966480 3.686311 47 H 2.666694 8.938644 7.669725 8.971549 8.119394 48 H 2.667234 8.011637 6.728124 8.300574 5.950298 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930627 4.789798 0.000000 39 H 3.049371 4.601065 2.388798 0.000000 40 H 4.991430 6.190270 5.969488 4.938538 0.000000 41 H 4.431859 6.197473 4.713960 2.494736 4.285381 42 H 6.209029 6.989438 4.556520 5.338153 4.226646 43 H 6.830721 5.667202 6.562972 8.233753 9.336182 44 H 7.100969 8.264488 3.740772 4.579019 6.583852 45 H 7.983061 6.760912 7.384941 9.195095 11.159206 46 H 5.409434 4.815983 4.413130 5.909769 9.447355 47 H 9.682705 8.515740 8.761857 10.623744 13.249891 48 H 7.714733 7.085788 6.473873 7.966077 11.864740 41 42 43 44 45 41 H 0.000000 42 H 6.128403 0.000000 43 H 10.391945 7.462623 0.000000 44 H 5.479764 4.155134 9.288899 0.000000 45 H 11.553189 9.164749 2.250774 10.217414 0.000000 46 H 8.368625 8.082587 4.773572 7.752497 4.281213 47 H 13.082161 11.135004 4.694799 11.497428 2.449591 48 H 10.391755 10.284782 6.323482 9.391022 4.943329 46 47 48 46 H 0.000000 47 H 4.941899 0.000000 48 H 2.475255 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897540 0.0621761 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1199645311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0801419433 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000004 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 807 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3326 2924. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 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 0.000000579 -0.000003254 -0.000002119 2 9 0.000000262 -0.000003594 -0.000000897 3 9 0.000000294 -0.000000237 -0.000000730 4 8 -0.000000294 0.000001568 0.000000654 5 7 -0.000000162 -0.000001853 0.000002559 6 7 0.000000486 0.000000312 -0.000001409 7 7 -0.000001381 -0.000000413 0.000004004 8 7 -0.000000993 -0.000001927 0.000005130 9 7 -0.000000370 0.000005413 0.000000738 10 6 0.000000116 -0.000000173 -0.000000073 11 6 0.000000533 -0.000000730 -0.000001899 12 6 -0.000000185 -0.000001713 0.000001530 13 6 0.000000109 -0.000000246 -0.000000432 14 6 0.000000730 0.000000922 -0.000003311 15 6 0.000000394 -0.000001188 -0.000001672 16 6 0.000000206 -0.000001990 -0.000000490 17 6 -0.000000147 0.000001329 -0.000000065 18 6 0.000000323 -0.000000549 -0.000001199 19 6 0.000000347 -0.000001957 -0.000000778 20 6 0.000000069 0.000001366 -0.000000094 21 6 -0.000001020 -0.000003410 0.000003859 22 6 0.000000650 -0.000002600 -0.000001793 23 6 0.000000040 -0.000000228 -0.000000945 24 6 0.000000240 0.000000647 -0.000000732 25 6 -0.000001097 -0.000000842 0.000005244 26 6 0.000000126 -0.000000065 -0.000000920 27 6 -0.000000030 0.000002582 -0.000000484 28 6 -0.000000036 0.000001067 -0.000000154 29 6 -0.000000429 0.000003791 -0.000000135 30 6 -0.000000087 0.000003152 -0.000000042 31 6 -0.000000106 0.000004266 0.000000267 32 1 0.000000696 -0.000001951 -0.000002530 33 1 -0.000000367 -0.000001674 0.000001763 34 1 -0.000000048 -0.000003434 0.000000721 35 1 0.000000589 0.000002309 -0.000002745 36 1 0.000000811 0.000001349 -0.000003351 37 1 0.000001085 0.000000756 -0.000004627 38 1 -0.000000584 0.000001342 0.000001957 39 1 -0.000000210 0.000002613 0.000000425 40 1 0.000000385 -0.000003272 -0.000001206 41 1 -0.000000117 0.000002678 0.000000072 42 1 -0.000000651 -0.000004601 0.000003203 43 1 0.000000535 -0.000003464 -0.000001701 44 1 -0.000001560 0.000000361 0.000006363 45 1 0.000000384 -0.000001503 -0.000001320 46 1 0.000000030 0.000003119 -0.000000406 47 1 0.000000150 0.000000629 -0.000000501 48 1 -0.000000292 0.000005299 0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006363 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000486 RMS 0.000000101 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= 9.09D-12 DEPred=-4.26D-11 R=-2.14D-01 Trust test=-2.14D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.65748823D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43605 0.56395 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 -0.00000 0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 -0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 -0.00000 0.00000 -0.00000 2.19092 R16 2.93600 0.00000 -0.00000 0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 -0.00000 0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 -0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 -0.00000 0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 -0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 -0.00000 0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 -0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 -0.00000 0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 -0.00000 0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 -0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 -0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 -0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 -0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 -0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 -0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 -0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 -0.00000 -0.00000 -0.00000 1.92979 A12 1.92138 0.00000 -0.00000 -0.00000 -0.00000 1.92138 A13 1.91147 0.00000 -0.00000 0.00000 -0.00000 1.91147 A14 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 -0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 -0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 -0.00000 0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 0.00000 1.91428 A20 1.88460 -0.00000 -0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 -0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 -0.00000 0.00000 1.88114 A24 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 0.00000 -0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 -0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 -0.00000 0.00000 -0.00000 2.03369 A30 1.91553 0.00000 -0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 -0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 -0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 -0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 -0.00000 0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 -0.00000 0.00000 -0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 -0.00000 -0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 -0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 -0.00000 0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 -0.00000 0.00000 1.99985 A46 2.07443 0.00000 -0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 -0.00000 0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 -0.00000 0.00000 2.11383 A50 2.12517 -0.00000 -0.00000 0.00000 -0.00000 2.12517 A51 2.06729 0.00000 -0.00000 0.00000 -0.00000 2.06729 A52 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 -0.00000 0.00000 2.09321 A54 1.92648 -0.00000 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-0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 -0.00000 0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 -0.00000 0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.012735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573143 2.602389 2 9 0 -3.555969 -0.942288 1.735035 3 9 0 -6.925336 -0.954862 -1.503821 4 8 0 -0.782273 0.312702 -1.216023 5 7 0 -2.180296 1.986191 0.808063 6 7 0 1.562389 -1.045274 0.237836 7 7 0 -1.971454 2.726877 -0.301205 8 7 0 -3.793199 3.458419 0.801956 9 7 0 8.655595 0.780364 -1.744308 10 6 0 -1.502351 -0.185894 -0.116563 11 6 0 -0.864618 -1.548201 0.272385 12 6 0 -1.373812 0.812791 1.053189 13 6 0 -2.968285 -0.396079 -0.486352 14 6 0 -0.773464 -2.475635 -0.936051 15 6 0 0.490714 -1.367156 0.889005 16 6 0 -3.929219 -0.766711 0.446873 17 6 0 -3.407847 -0.222460 -1.795840 18 6 0 2.654879 -0.936533 1.066526 19 6 0 -5.260993 -0.960876 0.140612 20 6 0 -4.735422 -0.407279 -2.156527 21 6 0 -3.275437 2.425727 1.441485 22 6 0 2.395061 -1.185955 2.386773 23 6 0 -5.638974 -0.773572 -1.176858 24 6 0 3.951084 -0.572953 0.484807 25 6 0 -2.963698 3.596886 -0.256543 26 6 0 5.120250 -0.544631 1.252217 27 6 0 4.025859 -0.245157 -0.872714 28 6 0 6.330429 -0.196227 0.684979 29 6 0 5.231530 0.103944 -1.451147 30 6 0 6.392611 0.130786 -0.673656 31 6 0 7.641082 0.489347 -1.264469 32 1 0 -1.520550 -1.988215 1.024413 33 1 0 -0.330065 1.111113 1.134395 34 1 0 -1.696966 0.379125 1.994471 35 1 0 -0.096414 -2.052481 -1.673603 36 1 0 -1.753597 -2.609427 -1.390745 37 1 0 -0.395691 -3.450290 -0.632531 38 1 0 -1.018355 1.250882 -1.305903 39 1 0 -2.679191 0.058532 -2.541327 40 1 0 -5.972366 -1.243677 0.900825 41 1 0 -5.069642 -0.271724 -3.174085 42 1 0 -3.644194 1.973880 2.347064 43 1 0 3.069484 -1.163945 3.225224 44 1 0 -3.084439 4.355398 -1.011536 45 1 0 5.089812 -0.802404 2.301336 46 1 0 3.122211 -0.267729 -1.463164 47 1 0 7.229041 -0.178115 1.284251 48 1 0 5.281180 0.356746 -2.500357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523453 4.239945 6.279073 0.000000 5 N 4.942796 3.365671 6.042351 2.975224 0.000000 6 N 2.557727 5.333836 8.665046 3.074938 4.850013 7 N 5.855476 4.485502 6.288277 2.842409 1.350076 8 N 7.009335 4.504790 5.882511 4.799317 2.183792 9 N 9.330047 12.813886 15.679102 9.464204 11.197551 10 C 3.789002 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122474 6.343442 2.384345 3.809185 12 C 3.545630 2.882191 6.362571 2.397776 1.444774 13 C 4.969482 2.361838 4.123801 2.411107 2.823411 14 C 3.953885 4.150685 6.362439 2.802372 4.992895 15 C 1.743993 4.155951 7.803422 2.978853 4.287865 16 C 5.207838 1.352592 3.580129 3.719357 3.281411 17 C 6.196303 3.606545 3.604776 2.741573 3.628406 18 C 2.534033 6.246725 9.919049 4.310990 5.655796 19 C 6.517454 2.334446 2.339708 4.849885 4.315251 20 C 7.349435 4.101414 2.349807 4.126779 4.587610 21 C 5.786408 3.392402 5.781433 4.212255 1.339309 22 C 1.710950 5.991569 10.102471 5.032054 5.786945 23 C 7.459577 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619405 11.063318 5.107042 6.651882 25 C 6.974140 4.992120 6.161874 4.057719 2.083613 26 C 4.695259 8.698737 12.363663 6.454999 7.739528 27 C 4.961885 8.048010 10.992299 4.852546 6.805901 28 C 6.066074 9.969959 13.456659 7.379929 8.786953 29 C 6.276554 9.405663 12.203001 6.022017 7.973835 30 C 6.749782 10.292111 13.387887 7.197654 8.895660 31 C 8.172932 11.679921 14.639793 8.425346 10.148665 32 H 2.789930 2.396222 6.055699 3.295273 4.034597 33 H 3.242012 3.870876 7.397704 2.523176 2.072585 34 H 3.183070 2.295502 6.430662 3.338914 2.055196 35 H 4.383794 4.981955 6.918654 2.504770 5.178041 36 H 4.821776 3.974721 5.431137 3.084288 5.112391 37 H 3.909459 4.677906 7.044328 3.827534 5.900462 38 H 5.133272 4.527337 6.308478 0.971594 2.521832 39 H 6.389692 4.478577 4.486996 2.327945 3.896560 40 H 6.934937 2.574046 2.602669 5.817252 4.982012 41 H 8.297131 5.180765 2.588447 4.749431 5.413317 42 H 5.647096 2.981006 5.845746 4.862684 2.124070 43 H 2.443399 6.794588 11.059114 6.061451 6.582265 44 H 7.928023 5.985939 6.572191 4.656734 3.121146 45 H 4.425353 8.665437 12.604215 6.935175 7.928467 46 H 4.888335 7.435159 10.071097 3.955120 6.193158 47 H 6.764521 10.821442 14.447251 8.406749 9.666778 48 H 7.096624 9.885406 12.317160 6.198139 8.323122 6 7 8 9 10 6 N 0.000000 7 N 5.196897 0.000000 8 N 7.020242 2.251859 0.000000 9 N 7.587847 10.899800 12.985681 0.000000 10 C 3.202618 2.956076 4.401440 10.332815 0.000000 11 C 2.478809 4.453132 5.824369 10.006185 1.553662 12 C 3.569100 2.419770 3.593870 10.412302 1.543442 13 C 4.633887 3.283414 4.146972 11.750790 1.526396 14 C 2.979959 5.376276 6.881313 10.008095 2.538849 15 C 1.294650 4.923411 6.453345 8.843725 2.525640 16 C 5.502641 4.074017 4.242205 12.867488 2.558221 17 C 5.432873 3.604962 4.521715 12.105162 2.540123 18 C 1.375531 6.057575 7.807900 6.845226 4.386994 19 C 6.824597 4.961430 4.703399 14.151193 3.846314 20 C 6.767750 4.572163 4.958228 13.449899 3.829258 21 C 6.074634 2.197277 1.320427 12.458171 3.520215 22 C 2.308910 6.449956 7.897874 7.754129 4.738843 23 C 7.344033 5.144960 5.023180 14.389977 4.310597 24 C 2.447436 6.825185 8.736501 5.378926 5.500128 25 C 6.502270 1.320401 1.351911 12.047996 4.057654 26 C 3.733361 7.962923 9.781447 4.820108 6.772081 27 C 2.818189 6.717691 8.812415 4.821393 5.579998 28 C 4.863642 8.856543 10.763733 3.501652 7.873691 29 C 4.199519 7.751460 9.888109 3.502529 6.870973 30 C 5.054204 8.765615 10.816714 2.586376 7.920926 31 C 6.446897 9.916414 11.992842 1.159385 9.239913 32 H 3.318487 4.918604 5.905949 10.903430 2.133194 33 H 3.005861 2.714000 4.196863 9.441314 2.149738 34 H 3.967124 3.295058 3.911308 11.014308 2.193988 35 H 2.723911 5.314275 7.082699 9.199330 2.808057 36 H 4.011810 5.450752 6.766585 10.952943 2.749578 37 H 3.221137 6.383588 7.831415 10.052874 3.485283 38 H 3.783609 2.023951 4.125051 9.695303 1.926942 39 H 5.189714 3.555152 4.896712 11.385677 2.706321 40 H 7.566469 5.763459 5.183459 15.002357 4.704786 41 H 7.498228 5.181102 5.599301 13.839555 4.699082 42 H 6.377510 3.221550 2.147886 13.017243 3.914278 43 H 3.348119 7.279097 8.621768 7.725363 5.746807 44 H 7.233339 2.096517 2.143750 12.294154 4.891555 45 H 4.093864 8.312070 9.965471 5.620249 7.048611 46 H 2.435368 6.021897 8.175441 5.638784 4.817323 47 H 5.827340 9.777616 11.616659 3.482228 8.843051 48 H 4.826258 7.940686 10.142485 3.483926 7.210633 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056799 0.000000 15 C 1.499975 2.873252 3.846982 2.481472 0.000000 16 C 3.167483 3.064727 1.389845 3.845996 4.482390 17 C 3.535980 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392113 5.858625 4.258249 2.213720 19 C 4.437390 4.369081 2.443070 4.857120 5.814404 20 C 4.710036 4.805338 2.431539 4.633009 6.124470 21 C 4.792802 2.523592 3.431252 5.994656 5.373555 22 C 3.902226 4.469657 6.135489 4.769065 2.429543 23 C 5.049241 5.067668 2.784220 5.160252 6.495630 24 C 4.918051 5.531533 6.989427 5.287759 3.573275 25 C 5.581919 3.463282 3.999576 6.491099 6.155238 26 C 6.147021 6.637397 8.274604 6.576713 4.716044 27 C 5.189022 5.829648 7.006433 5.292688 4.106067 28 C 7.332583 7.778754 9.374328 7.634706 5.959444 29 C 6.546997 7.099627 8.271506 6.555876 5.487785 30 C 7.508753 7.985265 9.377582 7.629871 6.286345 31 C 8.880341 9.313670 10.674648 8.927685 7.694921 32 H 1.090598 2.804994 2.629304 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165106 2.622158 34 H 2.715321 1.085590 2.893384 4.194099 3.009568 35 H 2.152047 4.156552 3.521488 1.086941 2.716864 36 H 2.163905 4.222395 2.681847 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425610 2.680741 3.752824 3.734840 39 H 3.713656 3.897879 2.124422 3.553971 4.883448 40 H 5.155265 5.039739 3.415726 5.649815 6.464270 41 H 5.584781 5.718844 3.413953 5.321951 6.973251 42 H 4.943217 2.859524 3.755237 6.230419 5.512343 43 H 4.933971 5.326171 7.128819 5.814206 3.485579 44 H 6.436501 4.442904 4.781824 7.211748 7.010093 45 H 6.334674 6.778285 8.536347 6.903505 4.844102 46 H 4.532830 5.264387 6.169665 4.508767 3.696784 47 H 8.270933 8.662815 10.352198 8.616753 6.853837 48 H 7.006266 7.558081 8.525059 6.864995 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615372 6.742380 0.000000 19 C 1.380260 2.780153 7.969877 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407102 4.184578 6.827447 4.135672 4.806575 22 C 6.628386 7.217778 1.368491 7.981922 8.490683 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882776 7.712202 1.466539 9.226663 9.080720 25 C 4.524157 4.141752 7.339673 5.119423 4.773079 26 C 9.087947 9.062168 2.503222 10.448882 10.429414 27 C 8.080630 7.490839 2.473507 9.369349 8.856326 28 C 10.278254 10.049337 3.768727 11.629363 11.426800 29 C 9.395735 8.652410 3.749721 10.665860 10.004951 30 C 10.421193 9.870819 4.258879 11.732913 11.239286 31 C 11.763428 11.084578 5.685850 13.059132 12.440963 32 H 2.761758 3.825389 4.306044 3.978372 4.790943 33 H 4.117380 4.453923 3.620407 5.440110 5.704634 34 H 2.948042 4.201841 4.640107 4.234936 5.203982 35 H 4.565087 3.785434 4.040205 5.581743 4.945736 36 H 3.392016 2.932279 5.317087 4.167086 3.785124 37 H 4.566457 4.565661 4.302528 5.519610 5.515047 38 H 3.951712 2.849640 4.889360 4.998425 4.158082 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634300 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347059 4.695042 7.056103 4.011890 5.209897 43 H 7.540482 8.249442 2.209884 8.885545 9.510644 44 H 5.392272 4.655804 8.078529 5.858976 5.169124 45 H 9.207780 9.451634 2.733431 10.575112 10.796476 46 H 7.322560 6.538684 2.658012 8.563332 7.889400 47 H 11.205106 11.073948 4.641720 12.566685 12.451500 48 H 9.735490 8.736763 4.614400 10.947523 10.051581 21 22 23 24 25 21 C 0.000000 22 C 6.789136 0.000000 23 C 4.762094 8.798594 0.000000 24 C 7.882253 2.532677 9.735019 0.000000 25 C 2.086167 7.653691 5.206244 8.108722 0.000000 26 C 8.907660 3.020789 11.032394 1.398810 9.207537 27 C 8.111600 3.764154 9.684045 1.398536 7.999679 28 C 9.985970 4.400316 12.127092 2.417286 10.082409 29 C 9.280435 4.943584 10.909314 2.417778 8.988297 30 C 10.159318 5.203887 12.076015 2.792551 9.986409 31 C 11.412368 6.607490 13.340260 4.219541 11.096579 32 H 4.768276 4.222755 4.825180 5.677405 5.909050 33 H 3.240020 3.777735 6.089207 4.646103 3.879407 34 H 2.643093 4.398644 5.188975 5.923344 4.126216 35 H 6.313819 4.842000 5.709846 4.819748 6.491897 36 H 5.974136 5.788547 4.302589 6.341002 6.424102 37 H 6.864550 4.693794 5.912117 5.331225 7.509908 38 H 3.744705 5.587973 5.046304 5.588232 3.223236 39 H 4.671393 7.182127 3.363702 7.315518 4.221508 40 H 4.585876 8.498542 2.156133 9.954787 5.815722 41 H 5.639051 9.353115 2.136565 9.739185 5.283294 42 H 1.077135 6.816065 4.893431 8.224512 3.142609 43 H 7.505031 1.076257 9.765652 2.938771 8.437268 44 H 3.126886 8.501765 5.732304 8.719304 1.077002 45 H 9.007639 2.723250 11.278542 2.156183 9.526569 46 H 7.524732 4.024164 8.780445 2.138874 7.309547 47 H 10.823529 5.059511 13.114780 3.397059 10.978006 48 H 9.645439 5.881637 11.057986 3.397750 9.138448 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447309 1.426991 32 H 6.799710 6.115554 8.060044 7.489734 8.366106 33 H 5.697482 4.984178 6.802447 6.215364 7.030254 34 H 6.919443 6.431268 8.153825 7.742872 8.521845 35 H 6.168275 4.571758 7.093158 5.752099 6.919104 36 H 7.648424 6.265799 8.688132 7.493866 8.624598 37 H 6.513120 5.466321 7.587189 6.705843 7.675080 38 H 6.888418 5.279193 7.749991 6.355913 7.521753 39 H 8.694024 6.916226 9.573254 7.985616 9.262343 40 H 11.120173 10.203283 12.349190 11.527148 12.540367 41 H 11.113079 9.382172 12.035767 10.451019 11.738714 42 H 9.184610 8.609344 10.342388 9.833694 10.642331 43 H 2.912378 4.307194 4.245360 5.305698 5.284011 44 H 9.820986 8.469989 10.594111 9.350051 10.381522 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861643 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141808 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347474 3.321925 0.000000 34 H 9.891005 2.564456 1.773120 0.000000 35 H 8.154576 3.051489 4.236481 4.682867 0.000000 36 H 9.893348 2.504636 4.716481 4.516009 1.771004 37 H 8.972725 2.479603 4.892109 4.822745 1.768408 38 H 8.692957 4.021730 2.539356 3.480364 3.449259 39 H 10.407881 4.271547 4.487454 4.651989 3.446746 40 H 13.893085 4.515337 6.118427 4.701977 6.465961 41 H 12.875883 5.759321 6.552773 6.205845 5.491406 42 H 11.941711 4.685879 3.632958 2.541507 6.705527 43 H 6.617418 5.156685 4.593951 5.158960 5.900077 44 H 11.403821 6.843409 4.766233 5.174157 7.101235 45 H 4.570838 6.836195 5.865011 6.895689 6.652801 46 H 4.586157 5.541059 4.535055 5.966416 3.686349 47 H 2.666694 8.938642 7.669723 8.971540 8.119386 48 H 2.667234 8.011641 6.728043 8.300512 5.950329 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930619 4.789797 0.000000 39 H 3.049355 4.601054 2.388796 0.000000 40 H 4.991450 6.190284 5.969480 4.938538 0.000000 41 H 4.431852 6.197467 4.713954 2.494736 4.285381 42 H 6.209048 6.989447 4.556525 5.338179 4.226661 43 H 6.830717 5.667193 6.562996 8.233760 9.336178 44 H 7.100967 8.264488 3.740772 4.579033 6.583834 45 H 7.983047 6.760889 7.384975 9.195107 11.159208 46 H 5.409463 4.816044 4.413071 5.909750 9.447340 47 H 9.682699 8.515734 8.761876 10.623752 13.249890 48 H 7.714759 7.085843 6.473820 7.966060 11.864725 41 42 43 44 45 41 H 0.000000 42 H 6.128436 0.000000 43 H 10.391948 7.462612 0.000000 44 H 5.479773 4.155134 9.288920 0.000000 45 H 11.553197 9.164753 2.250779 10.217456 0.000000 46 H 8.368615 8.082504 4.773569 7.752404 4.281213 47 H 13.082169 11.134985 4.694800 11.497445 2.449592 48 H 10.391747 10.284693 6.323479 9.390921 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475255 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897533 0.0621763 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1204228920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0806003133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2204. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2386 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2204. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2399 766. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000665 -0.000003372 -0.000002061 2 9 0.000000382 -0.000003602 -0.000000971 3 9 0.000000210 -0.000000249 -0.000000793 4 8 -0.000000196 0.000001393 0.000000621 5 7 -0.000000753 -0.000001863 0.000003087 6 7 0.000000322 0.000000187 -0.000001434 7 7 -0.000000907 -0.000000267 0.000004039 8 7 -0.000001176 -0.000002475 0.000005217 9 7 -0.000000418 0.000005318 0.000000744 10 6 0.000000022 -0.000000349 -0.000000007 11 6 0.000000482 -0.000000675 -0.000001985 12 6 -0.000000253 -0.000001928 0.000001353 13 6 0.000000063 -0.000000338 -0.000000206 14 6 0.000000757 0.000001047 -0.000003259 15 6 0.000000498 -0.000001053 -0.000001788 16 6 0.000000208 -0.000001951 -0.000000739 17 6 -0.000000050 0.000001342 0.000000032 18 6 0.000000308 -0.000000603 -0.000001327 19 6 0.000000334 -0.000001966 -0.000000905 20 6 -0.000000038 0.000001391 -0.000000164 21 6 -0.000000727 -0.000003099 0.000003681 22 6 0.000000483 -0.000002503 -0.000001594 23 6 0.000000154 -0.000000284 -0.000000564 24 6 0.000000202 0.000000664 -0.000000888 25 6 -0.000001273 -0.000000595 0.000005256 26 6 0.000000217 -0.000000017 -0.000000870 27 6 -0.000000016 0.000002561 -0.000000449 28 6 0.000000082 0.000001187 -0.000000482 29 6 -0.000000162 0.000003768 -0.000000016 30 6 -0.000000126 0.000003088 -0.000000042 31 6 -0.000000212 0.000004352 0.000000358 32 1 0.000000696 -0.000001937 -0.000002531 33 1 -0.000000346 -0.000001686 0.000001705 34 1 -0.000000036 -0.000003332 0.000000728 35 1 0.000000558 0.000002279 -0.000002695 36 1 0.000000773 0.000001336 -0.000003378 37 1 0.000001094 0.000000737 -0.000004623 38 1 -0.000000535 0.000001484 0.000001929 39 1 -0.000000191 0.000002625 0.000000361 40 1 0.000000443 -0.000003265 -0.000001259 41 1 -0.000000124 0.000002695 0.000000032 42 1 -0.000000546 -0.000004470 0.000003036 43 1 0.000000542 -0.000003444 -0.000001650 44 1 -0.000001561 0.000000374 0.000006340 45 1 0.000000366 -0.000001479 -0.000001261 46 1 -0.000000022 0.000003077 -0.000000403 47 1 0.000000107 0.000000652 -0.000000504 48 1 -0.000000298 0.000005246 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006340 RMS 0.000001916 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 0.000000014 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -5.46D-11 DEPred=-5.01D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.16535548D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 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D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 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=-6.849689D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573136 2.602389 2 9 0 -3.555970 -0.942293 1.735033 3 9 0 -6.925334 -0.954865 -1.503826 4 8 0 -0.782273 0.312707 -1.216020 5 7 0 -2.180301 1.986191 0.808068 6 7 0 1.562391 -1.045272 0.237835 7 7 0 -1.971457 2.726880 -0.301197 8 7 0 -3.793208 3.458414 0.801959 9 7 0 8.655600 0.780350 -1.744312 10 6 0 -1.502351 -0.185891 -0.116561 11 6 0 -0.864617 -1.548199 0.272385 12 6 0 -1.373815 0.812791 1.053192 13 6 0 -2.968285 -0.396078 -0.486352 14 6 0 -0.773463 -2.475631 -0.936052 15 6 0 0.490715 -1.367153 0.889005 16 6 0 -3.929219 -0.766713 0.446871 17 6 0 -3.407847 -0.222456 -1.795839 18 6 0 2.654880 -0.936530 1.066525 19 6 0 -5.260992 -0.960880 0.140608 20 6 0 -4.735421 -0.407276 -2.156528 21 6 0 -3.275445 2.425722 1.441487 22 6 0 2.395062 -1.185949 2.386773 23 6 0 -5.638973 -0.773573 -1.176861 24 6 0 3.951086 -0.572953 0.484806 25 6 0 -2.963704 3.596886 -0.256536 26 6 0 5.120250 -0.544622 1.252218 27 6 0 4.025863 -0.245169 -0.872718 28 6 0 6.330429 -0.196221 0.684979 29 6 0 5.231535 0.103929 -1.451152 30 6 0 6.392615 0.130780 -0.673659 31 6 0 7.641086 0.489336 -1.264472 32 1 0 -1.520549 -1.988214 1.024412 33 1 0 -0.330069 1.111115 1.134400 34 1 0 -1.696970 0.379124 1.994473 35 1 0 -0.096413 -2.052475 -1.673605 36 1 0 -1.753595 -2.609423 -1.390747 37 1 0 -0.395688 -3.450285 -0.632534 38 1 0 -1.018355 1.250887 -1.305897 39 1 0 -2.679190 0.058539 -2.541325 40 1 0 -5.972365 -1.243684 0.900820 41 1 0 -5.069640 -0.271718 -3.174086 42 1 0 -3.644203 1.973872 2.347064 43 1 0 3.069484 -1.163937 3.225224 44 1 0 -3.084445 4.355400 -1.011527 45 1 0 5.089810 -0.802384 2.301339 46 1 0 3.122216 -0.267748 -1.463169 47 1 0 7.229040 -0.178102 1.284254 48 1 0 5.281187 0.356721 -2.500364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430254 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523450 4.239945 6.279073 0.000000 5 N 4.942792 3.365672 6.042351 2.975224 0.000000 6 N 2.557727 5.333837 8.665046 3.074939 4.850018 7 N 5.855471 4.485504 6.288279 2.842409 1.350076 8 N 7.009332 4.504790 5.882507 4.799316 2.183792 9 N 9.330047 12.813890 15.679104 9.464208 11.197564 10 C 3.789000 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122473 6.343442 2.384345 3.809185 12 C 3.545627 2.882192 6.362571 2.397776 1.444774 13 C 4.969481 2.361838 4.123801 2.411107 2.823411 14 C 3.953887 4.150683 6.362438 2.802372 4.992895 15 C 1.743993 4.155951 7.803422 2.978852 4.287865 16 C 5.207838 1.352592 3.580129 3.719358 3.281411 17 C 6.196303 3.606545 3.604776 2.741574 3.628405 18 C 2.534033 6.246726 9.919049 4.310989 5.655799 19 C 6.517454 2.334446 2.339707 4.849886 4.315251 20 C 7.349435 4.101414 2.349807 4.126779 4.587609 21 C 5.786405 3.392402 5.781429 4.212254 1.339309 22 C 1.710950 5.991570 10.102472 5.032051 5.786944 23 C 7.459577 3.584201 1.339588 4.976853 4.849603 24 C 3.972344 7.619407 11.063318 5.107043 6.651888 25 C 6.974136 4.992122 6.161873 4.057718 2.083613 26 C 4.695259 8.698738 12.363663 6.454997 7.739529 27 C 4.961885 8.048015 10.992301 4.852552 6.805915 28 C 6.066074 9.969961 13.456659 7.379929 8.786956 29 C 6.276554 9.405668 12.203003 6.022023 7.973850 30 C 6.749782 10.292114 13.387888 7.197657 8.895670 31 C 8.172932 11.679925 14.639795 8.425350 10.148676 32 H 2.789931 2.396220 6.055699 3.295273 4.034597 33 H 3.242007 3.870876 7.397704 2.523176 2.072585 34 H 3.183067 2.295503 6.430662 3.338914 2.055196 35 H 4.383796 4.981953 6.918652 2.504771 5.178041 36 H 4.821777 3.974717 5.431136 3.084290 5.112390 37 H 3.909462 4.677903 7.044327 3.827534 5.900462 38 H 5.133268 4.527338 6.308480 0.971594 2.521832 39 H 6.389691 4.478577 4.486996 2.327945 3.896559 40 H 6.934937 2.574046 2.602669 5.817252 4.982013 41 H 8.297131 5.180765 2.588447 4.749431 5.413316 42 H 5.647094 2.981004 5.845740 4.862682 2.124069 43 H 2.443399 6.794588 11.059114 6.061448 6.582263 44 H 7.928018 5.985940 6.572191 4.656734 3.121146 45 H 4.425353 8.665436 12.604214 6.935171 7.928462 46 H 4.888336 7.435165 10.071100 3.955130 6.193178 47 H 6.764521 10.821443 14.447251 8.406748 9.666779 48 H 7.096624 9.885412 12.317163 6.198147 8.323142 6 7 8 9 10 6 N 0.000000 7 N 5.196900 0.000000 8 N 7.020246 2.251859 0.000000 9 N 7.587847 10.899812 12.985697 0.000000 10 C 3.202620 2.956077 4.401439 10.332820 0.000000 11 C 2.478809 4.453133 5.824368 10.006185 1.553662 12 C 3.569105 2.419769 3.593870 10.412312 1.543442 13 C 4.633888 3.283415 4.146969 11.750793 1.526396 14 C 2.979957 5.376277 6.881310 10.008092 2.538849 15 C 1.294650 4.923412 6.453345 8.843725 2.525640 16 C 5.502642 4.074019 4.242203 12.867492 2.558221 17 C 5.432874 3.604963 4.521710 12.105165 2.540123 18 C 1.375531 6.057576 7.807903 6.845227 4.386995 19 C 6.824597 4.961432 4.703396 14.151196 3.846314 20 C 6.767750 4.572164 4.958223 13.449900 3.829258 21 C 6.074639 2.197278 1.320427 12.458186 3.520213 22 C 2.308910 6.449954 7.897874 7.754130 4.738842 23 C 7.344033 5.144962 5.023175 14.389979 4.310597 24 C 2.447436 6.825190 8.736508 5.378926 5.500130 25 C 6.502274 1.320401 1.351911 12.048011 4.057653 26 C 3.733361 7.962922 9.781449 4.820108 6.772081 27 C 2.818189 6.717705 8.812431 4.821393 5.580004 28 C 4.863643 8.856545 10.763739 3.501652 7.873692 29 C 4.199519 7.751475 9.888127 3.502529 6.870979 30 C 5.054205 8.765624 10.816727 2.586376 7.920929 31 C 6.446897 9.916425 11.992857 1.159385 9.239917 32 H 3.318487 4.918605 5.905948 10.903430 2.133194 33 H 3.005867 2.713999 4.196863 9.441326 2.149738 34 H 3.967129 3.295058 3.911308 11.014318 2.193988 35 H 2.723910 5.314276 7.082698 9.199327 2.808057 36 H 4.011808 5.450754 6.766582 10.952941 2.749578 37 H 3.221134 6.383589 7.831413 10.052867 3.485283 38 H 3.783610 2.023952 4.125050 9.695309 1.926942 39 H 5.189715 3.555152 4.896707 11.385679 2.706321 40 H 7.566469 5.763462 5.183457 15.002360 4.704786 41 H 7.498228 5.181103 5.599295 13.839556 4.699082 42 H 6.377515 3.221550 2.147886 13.017258 3.914276 43 H 3.348119 7.279093 8.621767 7.725363 5.746806 44 H 7.233342 2.096517 2.143750 12.294169 4.891555 45 H 4.093865 8.312063 9.965467 5.620249 7.048609 46 H 2.435368 6.021918 8.175462 5.638784 4.817331 47 H 5.827340 9.777614 11.616661 3.482228 8.843051 48 H 4.826258 7.940708 10.142508 3.483926 7.210640 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056798 0.000000 15 C 1.499975 2.873253 3.846982 2.481472 0.000000 16 C 3.167483 3.064727 1.389845 3.845994 4.482390 17 C 3.535981 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392116 5.858625 4.258248 2.213720 19 C 4.437389 4.369081 2.443070 4.857118 5.814404 20 C 4.710037 4.805337 2.431539 4.633009 6.124470 21 C 4.792801 2.523592 3.431249 5.994654 5.373555 22 C 3.902226 4.469656 6.135489 4.769066 2.429543 23 C 5.049241 5.067668 2.784220 5.160250 6.495630 24 C 4.918051 5.531538 6.989429 5.287757 3.573275 25 C 5.581919 3.463282 3.999575 6.491099 6.155238 26 C 6.147021 6.637398 8.274604 6.576714 4.716044 27 C 5.189022 5.829660 7.006437 5.292683 4.106067 28 C 7.332583 7.778757 9.374329 7.634706 5.959444 29 C 6.546998 7.099639 8.271510 6.555871 5.487785 30 C 7.508754 7.985273 9.377585 7.629868 6.286345 31 C 8.880341 9.313680 10.674651 8.927682 7.694922 32 H 1.090598 2.804994 2.629304 2.153865 2.109321 33 H 2.846184 1.088576 3.443639 4.165107 2.622159 34 H 2.715321 1.085590 2.893384 4.194099 3.009569 35 H 2.152047 4.156552 3.521487 1.086941 2.716865 36 H 2.163905 4.222395 2.681846 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217063 2.425610 2.680741 3.752825 3.734839 39 H 3.713657 3.897879 2.124422 3.553972 4.883448 40 H 5.155264 5.039739 3.415726 5.649812 6.464270 41 H 5.584781 5.718844 3.413953 5.321952 6.973252 42 H 4.943215 2.859524 3.755233 6.230416 5.512344 43 H 4.933971 5.326169 7.128818 5.814206 3.485579 44 H 6.436501 4.442904 4.781824 7.211748 7.010092 45 H 6.334674 6.778282 8.536345 6.903508 4.844102 46 H 4.532830 5.264403 6.169671 4.508760 3.696784 47 H 8.270933 8.662816 10.352198 8.616754 6.853838 48 H 7.006266 7.558096 8.525065 6.864989 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615373 6.742380 0.000000 19 C 1.380260 2.780153 7.969877 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407100 4.184574 6.827451 4.135669 4.806571 22 C 6.628386 7.217777 1.368491 7.981922 8.490683 23 C 2.357925 2.380082 8.593447 1.383357 1.382146 24 C 7.882777 7.712203 1.466539 9.226665 9.080721 25 C 4.524158 4.141750 7.339675 5.119423 4.773077 26 C 9.087947 9.062167 2.503223 10.448882 10.429413 27 C 8.080634 7.490842 2.473508 9.369352 8.856328 28 C 10.278256 10.049337 3.768727 11.629364 11.426800 29 C 9.395739 8.652413 3.749721 10.665864 10.004954 30 C 10.421196 9.870821 4.258879 11.732916 11.239288 31 C 11.763431 11.084580 5.685851 13.059135 12.440965 32 H 2.761758 3.825390 4.306044 3.978372 4.790944 33 H 4.117380 4.453923 3.620411 5.440110 5.704634 34 H 2.948042 4.201841 4.640110 4.234936 5.203981 35 H 4.565085 3.785433 4.040205 5.581741 4.945735 36 H 3.392014 2.932279 5.317086 4.167083 3.785124 37 H 4.566455 4.565661 4.302526 5.519608 5.515047 38 H 3.951713 2.849641 4.889360 4.998426 4.158083 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634301 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347055 4.695037 7.056108 4.011886 5.209891 43 H 7.540482 8.249441 2.209885 8.885546 9.510643 44 H 5.392273 4.655803 8.078531 5.858977 5.169123 45 H 9.207779 9.451632 2.733431 10.575112 10.796474 46 H 7.322565 6.538688 2.658012 8.563336 7.889403 47 H 11.205107 11.073947 4.641720 12.566686 12.451499 48 H 9.735496 8.736767 4.614400 10.947527 10.051585 21 22 23 24 25 21 C 0.000000 22 C 6.789137 0.000000 23 C 4.762090 8.798594 0.000000 24 C 7.882261 2.532677 9.735020 0.000000 25 C 2.086167 7.653690 5.206244 8.108727 0.000000 26 C 8.907663 3.020788 11.032394 1.398810 9.207537 27 C 8.111615 3.764154 9.684047 1.398536 7.999695 28 C 9.985976 4.400316 12.127093 2.417286 10.082412 29 C 9.280452 4.943584 10.909317 2.417778 8.988314 30 C 10.159330 5.203887 12.076016 2.792551 9.986420 31 C 11.412382 6.607491 13.340262 4.219542 11.096593 32 H 4.768275 4.222755 4.825181 5.677405 5.909050 33 H 3.240021 3.777734 6.089207 4.646110 3.879407 34 H 2.643093 4.398644 5.188975 5.923350 4.126216 35 H 6.313818 4.842001 5.709844 4.819747 6.491897 36 H 5.974133 5.788548 4.302587 6.341001 6.424101 37 H 6.864549 4.693796 5.912116 5.331222 7.509907 38 H 3.744705 5.587969 5.046305 5.588233 3.223236 39 H 4.671389 7.182126 3.363702 7.315518 4.221505 40 H 4.585874 8.498542 2.156133 9.954789 5.815723 41 H 5.639046 9.353114 2.136565 9.739185 5.283291 42 H 1.077135 6.816067 4.893425 8.224520 3.142609 43 H 7.505031 1.076257 9.765652 2.938771 8.437265 44 H 3.126886 8.501763 5.732304 8.719309 1.077002 45 H 9.007636 2.723249 11.278541 2.156183 9.526562 46 H 7.524751 4.024164 8.780448 2.138874 7.309568 47 H 10.823532 5.059511 13.114779 3.397059 10.978006 48 H 9.645461 5.881637 11.057989 3.397750 9.138471 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799710 6.115553 8.060044 7.489734 8.366106 33 H 5.697483 4.984192 6.802451 6.215379 7.030263 34 H 6.919445 6.431278 8.153829 7.742883 8.521853 35 H 6.168276 4.571754 7.093158 5.752094 6.919101 36 H 7.648425 6.265795 8.688132 7.493862 8.624596 37 H 6.513121 5.466313 7.587189 6.705834 7.675075 38 H 6.888416 5.279201 7.749990 6.355921 7.521758 39 H 8.694023 6.916229 9.573253 7.985619 9.262345 40 H 11.120174 10.203285 12.349191 11.527151 12.540369 41 H 11.113078 9.382174 12.035767 10.451020 11.738715 42 H 9.184614 8.609359 10.342395 9.833710 10.642343 43 H 2.912378 4.307194 4.245360 5.305698 5.284011 44 H 9.820986 8.470004 10.594114 9.350069 10.381533 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861643 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141808 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347485 3.321924 0.000000 34 H 9.891014 2.564455 1.773120 0.000000 35 H 8.154574 3.051489 4.236483 4.682868 0.000000 36 H 9.893345 2.504636 4.716481 4.516008 1.771004 37 H 8.972720 2.479603 4.892109 4.822745 1.768408 38 H 8.692962 4.021730 2.539355 3.480364 3.449259 39 H 10.407883 4.271549 4.487454 4.651989 3.446746 40 H 13.893088 4.515337 6.118427 4.701977 6.465959 41 H 12.875884 5.759322 6.552772 6.205845 5.491405 42 H 11.941725 4.685877 3.632959 2.541508 6.705525 43 H 6.617418 5.156686 4.593949 5.158960 5.900078 44 H 11.403834 6.843409 4.766233 5.174157 7.101235 45 H 4.570838 6.836196 5.865007 6.895687 6.652804 46 H 4.586157 5.541059 4.535075 5.966430 3.686340 47 H 2.666694 8.938643 7.669724 8.971542 8.119388 48 H 2.667234 8.011640 6.728062 8.300526 5.950322 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930620 4.789797 0.000000 39 H 3.049358 4.601056 2.388796 0.000000 40 H 4.991447 6.190282 5.969481 4.938538 0.000000 41 H 4.431853 6.197468 4.713955 2.494737 4.285381 42 H 6.209044 6.989445 4.556524 5.338174 4.226657 43 H 6.830718 5.667195 6.562992 8.233759 9.336179 44 H 7.100967 8.264488 3.740772 4.579031 6.583836 45 H 7.983049 6.760893 7.384968 9.195104 11.159207 46 H 5.409457 4.816031 4.413085 5.909754 9.447344 47 H 9.682700 8.515735 8.761873 10.623751 13.249890 48 H 7.714753 7.085831 6.473833 7.966065 11.864729 41 42 43 44 45 41 H 0.000000 42 H 6.128430 0.000000 43 H 10.391947 7.462614 0.000000 44 H 5.479771 4.155134 9.288917 0.000000 45 H 11.553195 9.164752 2.250777 10.217448 0.000000 46 H 8.368618 8.082523 4.773570 7.752426 4.281213 47 H 13.082167 11.134989 4.694800 11.497444 2.449592 48 H 10.391750 10.284713 6.323479 9.390945 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475255 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897535 0.0621763 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1203008294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0804782484 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2489 961. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 2783 2559. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000620 -0.000003355 -0.000002110 2 9 0.000000365 -0.000003608 -0.000000948 3 9 0.000000212 -0.000000250 -0.000000781 4 8 -0.000000215 0.000001458 0.000000622 5 7 -0.000000497 -0.000001875 0.000002877 6 7 0.000000372 0.000000223 -0.000001370 7 7 -0.000001093 -0.000000251 0.000004038 8 7 -0.000001135 -0.000002259 0.000005090 9 7 -0.000000400 0.000005352 0.000000738 10 6 0.000000043 -0.000000317 -0.000000056 11 6 0.000000520 -0.000000674 -0.000001936 12 6 -0.000000241 -0.000001900 0.000001373 13 6 0.000000078 -0.000000310 -0.000000296 14 6 0.000000745 0.000001011 -0.000003258 15 6 0.000000437 -0.000001101 -0.000001762 16 6 0.000000274 -0.000001955 -0.000000641 17 6 -0.000000088 0.000001334 0.000000000 18 6 0.000000376 -0.000000583 -0.000001286 19 6 0.000000285 -0.000001973 -0.000000859 20 6 0.000000017 0.000001390 -0.000000145 21 6 -0.000000827 -0.000003137 0.000003743 22 6 0.000000541 -0.000002508 -0.000001711 23 6 0.000000135 -0.000000254 -0.000000719 24 6 0.000000189 0.000000647 -0.000000839 25 6 -0.000001215 -0.000000717 0.000005315 26 6 0.000000170 -0.000000030 -0.000000935 27 6 -0.000000010 0.000002564 -0.000000394 28 6 0.000000036 0.000001130 -0.000000352 29 6 -0.000000271 0.000003780 -0.000000073 30 6 -0.000000154 0.000003083 -0.000000013 31 6 -0.000000133 0.000004346 0.000000316 32 1 0.000000692 -0.000001940 -0.000002531 33 1 -0.000000351 -0.000001686 0.000001709 34 1 -0.000000056 -0.000003366 0.000000775 35 1 0.000000571 0.000002292 -0.000002712 36 1 0.000000771 0.000001337 -0.000003378 37 1 0.000001092 0.000000744 -0.000004625 38 1 -0.000000540 0.000001429 0.000001942 39 1 -0.000000206 0.000002611 0.000000390 40 1 0.000000419 -0.000003268 -0.000001230 41 1 -0.000000118 0.000002685 0.000000065 42 1 -0.000000594 -0.000004522 0.000003147 43 1 0.000000539 -0.000003445 -0.000001657 44 1 -0.000001560 0.000000345 0.000006375 45 1 0.000000378 -0.000001487 -0.000001282 46 1 -0.000000010 0.000003095 -0.000000411 47 1 0.000000121 0.000000647 -0.000000521 48 1 -0.000000284 0.000005269 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006375 RMS 0.000001916 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 0.000000032 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 Trust test= 0.00D+00 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.81464056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 0.00000 0.00000 -0.00000 -0.00000 1.92979 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92138 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88990 0.00000 0.00000 -0.00000 -0.00000 1.88990 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 -0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92432 0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 -0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 -0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A79 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A80 2.09160 -0.00000 0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 -0.00000 0.00000 -0.00000 -0.00000 0.00555 D2 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13680 0.00000 0.00000 -0.00000 -0.00000 3.13680 D5 -2.88293 -0.00000 0.00000 -0.00001 -0.00001 -2.88294 D6 -0.80604 0.00000 0.00000 -0.00001 -0.00001 -0.80604 D7 1.31714 -0.00000 0.00000 -0.00001 -0.00001 1.31713 D8 3.02620 0.00000 0.00000 0.00000 0.00000 3.02620 D9 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D10 -1.01322 0.00000 0.00000 0.00001 0.00001 -1.01322 D11 1.06158 0.00000 0.00000 0.00001 0.00001 1.06159 D12 3.12967 0.00000 0.00000 0.00001 0.00001 3.12968 D13 1.96783 0.00000 0.00000 0.00001 0.00001 1.96784 D14 -2.24055 0.00000 0.00000 0.00001 0.00001 -2.24054 D15 -0.17246 0.00000 0.00000 0.00001 0.00001 -0.17245 D16 -0.02138 -0.00000 0.00000 -0.00000 -0.00000 -0.02138 D17 3.12590 -0.00000 0.00000 -0.00000 -0.00000 3.12590 D18 -3.01538 -0.00000 0.00000 -0.00001 -0.00001 -3.01538 D19 0.13190 0.00000 0.00000 -0.00001 -0.00001 0.13190 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.13031 0.00000 0.00000 0.00000 0.00000 3.13032 D22 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D23 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D24 -0.00413 0.00000 0.00000 -0.00000 -0.00000 -0.00413 D25 3.13205 -0.00000 0.00000 -0.00000 -0.00000 3.13205 D26 0.01740 0.00000 0.00000 0.00000 0.00000 0.01740 D27 -3.13018 0.00000 0.00000 0.00000 0.00000 -3.13018 D28 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D29 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D30 -0.91865 0.00000 0.00000 0.00001 0.00001 -0.91864 D31 1.23423 0.00000 0.00000 0.00001 0.00001 1.23423 D32 -2.99909 0.00000 0.00000 0.00001 0.00001 -2.99909 D33 -2.97988 0.00000 0.00000 0.00001 0.00001 -2.97988 D34 -0.82701 0.00000 0.00000 0.00001 0.00001 -0.82700 D35 1.22286 0.00000 0.00000 0.00001 0.00001 1.22286 D36 1.17619 0.00000 0.00000 0.00001 0.00001 1.17620 D37 -2.95412 -0.00000 0.00000 0.00001 0.00001 -2.95411 D38 -0.90425 0.00000 0.00000 0.00001 0.00001 -0.90425 D39 1.28843 -0.00000 0.00000 0.00000 0.00000 1.28843 D40 -0.79379 0.00000 0.00000 -0.00000 -0.00000 -0.79379 D41 -2.89761 -0.00000 0.00000 0.00000 0.00000 -2.89761 D42 -2.94919 -0.00000 0.00000 0.00000 0.00000 -2.94919 D43 1.25178 -0.00000 0.00000 0.00000 0.00000 1.25178 D44 -0.85204 -0.00000 0.00000 0.00000 0.00000 -0.85204 D45 -0.83386 -0.00000 0.00000 0.00000 0.00000 -0.83386 D46 -2.91608 0.00000 0.00000 0.00000 0.00000 -2.91608 D47 1.26329 0.00000 0.00000 0.00000 0.00000 1.26329 D48 -3.03771 0.00000 0.00000 0.00001 0.00001 -3.03770 D49 0.10450 0.00000 0.00000 0.00001 0.00001 0.10450 D50 1.18643 0.00000 0.00000 0.00000 0.00000 1.18644 D51 -1.95455 0.00000 0.00000 0.00001 0.00001 -1.95454 D52 -0.93475 -0.00000 0.00000 0.00001 0.00001 -0.93475 D53 2.20745 -0.00000 0.00000 0.00001 0.00001 2.20746 D54 1.12727 0.00000 0.00000 0.00000 0.00000 1.12727 D55 -0.97175 0.00000 0.00000 0.00000 0.00000 -0.97174 D56 -3.06665 0.00000 0.00000 0.00000 0.00000 -3.06665 D57 -1.03969 -0.00000 0.00000 0.00000 0.00000 -1.03969 D58 -3.13871 -0.00000 0.00000 0.00000 0.00000 -3.13870 D59 1.04958 -0.00000 0.00000 0.00000 0.00000 1.04958 D60 -3.11193 0.00000 0.00000 0.00000 0.00000 -3.11192 D61 1.07224 0.00000 0.00000 0.00000 0.00000 1.07225 D62 -1.02266 0.00000 0.00000 0.00000 0.00000 -1.02265 D63 1.84808 0.00000 0.00000 0.00002 0.00002 1.84809 D64 -1.28616 0.00000 0.00000 0.00001 0.00001 -1.28614 D65 -2.27361 0.00000 0.00000 0.00002 0.00002 -2.27360 D66 0.87534 0.00000 0.00000 0.00001 0.00001 0.87535 D67 -0.18330 0.00000 0.00000 0.00002 0.00002 -0.18329 D68 2.96565 0.00000 0.00000 0.00001 0.00001 2.96566 D69 0.00602 0.00000 0.00000 -0.00000 -0.00000 0.00602 D70 3.13936 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D71 -3.13616 0.00000 0.00000 -0.00000 -0.00000 -3.13616 D72 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D73 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D74 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D75 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D76 -3.13398 0.00000 0.00000 -0.00000 -0.00000 -3.13398 D77 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D78 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00248 D79 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D80 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D81 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D84 -0.00600 -0.00000 0.00000 0.00000 0.00000 -0.00600 D85 0.00377 -0.00000 0.00000 -0.00000 -0.00000 0.00376 D86 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13807 D87 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D88 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D89 -3.05530 0.00000 0.00000 0.00003 0.00003 -3.05527 D90 0.08614 0.00000 0.00000 0.00003 0.00003 0.08617 D91 0.08969 0.00000 0.00000 0.00003 0.00003 0.08972 D92 -3.05205 0.00000 0.00000 0.00003 0.00003 -3.05202 D93 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D95 -0.00295 -0.00000 0.00000 0.00000 0.00000 -0.00295 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D98 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D99 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D102 0.00939 0.00000 0.00000 0.00000 0.00000 0.00939 D103 0.00286 -0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-9.473986D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573161 2.602388 2 9 0 -3.555968 -0.942268 1.735042 3 9 0 -6.925340 -0.954857 -1.503808 4 8 0 -0.782274 0.312688 -1.216033 5 7 0 -2.180285 1.986192 0.808049 6 7 0 1.562386 -1.045276 0.237838 7 7 0 -1.971449 2.726868 -0.301226 8 7 0 -3.793178 3.458430 0.801946 9 7 0 8.655585 0.780398 -1.744298 10 6 0 -1.502349 -0.185900 -0.116568 11 6 0 -0.864621 -1.548208 0.272386 12 6 0 -1.373803 0.812790 1.053178 13 6 0 -2.968285 -0.396082 -0.486352 14 6 0 -0.773468 -2.475647 -0.936046 15 6 0 0.490712 -1.367163 0.889007 16 6 0 -3.929219 -0.766701 0.446878 17 6 0 -3.407850 -0.222474 -1.795840 18 6 0 2.654876 -0.936540 1.066528 19 6 0 -5.260995 -0.960863 0.140621 20 6 0 -4.735426 -0.407290 -2.156523 21 6 0 -3.275417 2.425739 1.441478 22 6 0 2.395061 -1.185972 2.386773 23 6 0 -5.638978 -0.773570 -1.176849 24 6 0 3.951080 -0.572953 0.484810 25 6 0 -2.963687 3.596884 -0.256562 26 6 0 5.120251 -0.544660 1.252214 27 6 0 4.025848 -0.245121 -0.872702 28 6 0 6.330428 -0.196248 0.684977 29 6 0 5.231517 0.103989 -1.451133 30 6 0 6.392604 0.130803 -0.673649 31 6 0 7.641073 0.489372 -1.264460 32 1 0 -1.520555 -1.988216 1.024415 33 1 0 -0.330055 1.111109 1.134379 34 1 0 -1.696956 0.379131 1.994463 35 1 0 -0.096414 -2.052498 -1.673599 36 1 0 -1.753600 -2.609437 -1.390742 37 1 0 -0.395699 -3.450302 -0.632521 38 1 0 -1.018356 1.250866 -1.305919 39 1 0 -2.679193 0.058508 -2.541331 40 1 0 -5.972367 -1.243653 0.900838 41 1 0 -5.069647 -0.271744 -3.174082 42 1 0 -3.644168 1.973901 2.347063 43 1 0 3.069484 -1.163965 3.225224 44 1 0 -3.084430 4.355390 -1.011559 45 1 0 5.089818 -0.802463 2.301325 46 1 0 3.122196 -0.267672 -1.463147 47 1 0 7.229045 -0.178158 1.284244 48 1 0 5.281163 0.356820 -2.500337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523463 4.239945 6.279073 0.000000 5 N 4.942807 3.365665 6.042351 2.975224 0.000000 6 N 2.557727 5.333833 8.665045 3.074937 4.850002 7 N 5.855490 4.485493 6.288270 2.842407 1.350076 8 N 7.009344 4.504784 5.882521 4.799321 2.183792 9 N 9.330047 12.813875 15.679100 9.464195 11.197521 10 C 3.789008 2.866688 5.650183 1.405675 2.456113 11 C 2.830615 3.122479 6.343442 2.384345 3.809184 12 C 3.545641 2.882189 6.362572 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823411 14 C 3.953880 4.150694 6.362444 2.802370 4.992895 15 C 1.743993 4.155951 7.803422 2.978856 4.287863 16 C 5.207840 1.352592 3.580129 3.719357 3.281407 17 C 6.196306 3.606545 3.604776 2.741573 3.628410 18 C 2.534032 6.246721 9.919048 4.310992 5.655789 19 C 6.517454 2.334446 2.339708 4.849885 4.315248 20 C 7.349436 4.101414 2.349807 4.126779 4.587613 21 C 5.786416 3.392398 5.781443 4.212257 1.339309 22 C 1.710950 5.991568 10.102471 5.032062 5.786949 23 C 7.459577 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619399 11.063317 5.107041 6.651867 25 C 6.974153 4.992112 6.161872 4.057720 2.083613 26 C 4.695259 8.698735 12.363664 6.455004 7.739529 27 C 4.961884 8.047998 10.992295 4.852532 6.805862 28 C 6.066074 9.969955 13.456659 7.379931 8.786946 29 C 6.276553 9.405651 12.202997 6.022002 7.973795 30 C 6.749781 10.292102 13.387885 7.197648 8.895635 31 C 8.172932 11.679911 14.639791 8.425339 10.148637 32 H 2.789929 2.396227 6.055696 3.295273 4.034597 33 H 3.242028 3.870875 7.397705 2.523176 2.072585 34 H 3.183077 2.295500 6.430664 3.338913 2.055196 35 H 4.383790 4.981963 6.918662 2.504770 5.178041 36 H 4.821772 3.974733 5.431143 3.084284 5.112391 37 H 3.909450 4.677914 7.044331 3.827534 5.900461 38 H 5.133286 4.527334 6.308474 0.971594 2.521833 39 H 6.389695 4.478577 4.486996 2.327944 3.896565 40 H 6.934936 2.574046 2.602669 5.817251 4.982008 41 H 8.297132 5.180765 2.588447 4.749430 5.413322 42 H 5.647100 2.981005 5.845761 4.862687 2.124070 43 H 2.443400 6.794586 11.059113 6.061460 6.582271 44 H 7.928037 5.985929 6.572186 4.656735 3.121146 45 H 4.425353 8.665439 12.604217 6.935188 7.928484 46 H 4.888334 7.435144 10.071091 3.955094 6.193104 47 H 6.764521 10.821441 14.447253 8.406756 9.666781 48 H 7.096623 9.885390 12.317154 6.198116 8.323068 6 7 8 9 10 6 N 0.000000 7 N 5.196888 0.000000 8 N 7.020231 2.251859 0.000000 9 N 7.587846 10.899773 12.985642 0.000000 10 C 3.202614 2.956073 4.401443 10.332805 0.000000 11 C 2.478809 4.453130 5.824371 10.006185 1.553662 12 C 3.569089 2.419770 3.593870 10.412278 1.543442 13 C 4.633884 3.283409 4.146978 11.750782 1.526396 14 C 2.979963 5.376273 6.881317 10.008103 2.538849 15 C 1.294650 4.923412 6.453343 8.843725 2.525640 16 C 5.502638 4.074009 4.242206 12.867481 2.558222 17 C 5.432871 3.604960 4.521728 12.105158 2.540123 18 C 1.375531 6.057573 7.807891 6.845226 4.386992 19 C 6.824595 4.961421 4.703401 14.151187 3.846314 20 C 6.767749 4.572160 4.958242 13.449896 3.829258 21 C 6.074622 2.197277 1.320427 12.458135 3.520218 22 C 2.308910 6.449966 7.897875 7.754129 4.738846 23 C 7.344032 5.144953 5.023189 14.389973 4.310597 24 C 2.447436 6.825176 8.736484 5.378926 5.500123 25 C 6.502262 1.320401 1.351911 12.047963 4.057654 26 C 3.733360 7.962931 9.781446 4.820109 6.772083 27 C 2.818189 6.717654 8.812372 4.821393 5.579983 28 C 4.863641 8.856544 10.763724 3.501652 7.873689 29 C 4.199519 7.751419 9.888062 3.502529 6.870958 30 C 5.054204 8.765594 10.816683 2.586377 7.920917 31 C 6.446897 9.916390 11.992807 1.159385 9.239904 32 H 3.318488 4.918602 5.905951 10.903431 2.133194 33 H 3.005847 2.714003 4.196861 9.441285 2.149738 34 H 3.967111 3.295058 3.911307 11.014284 2.193988 35 H 2.723914 5.314273 7.082705 9.199336 2.808058 36 H 4.011812 5.450747 6.766591 10.952950 2.749578 37 H 3.221145 6.383586 7.831419 10.052891 3.485284 38 H 3.783607 2.023950 4.125053 9.695290 1.926941 39 H 5.189712 3.555153 4.896727 11.385674 2.706321 40 H 7.566468 5.763449 5.183457 15.002350 4.704787 41 H 7.498227 5.181101 5.599319 13.839554 4.699082 42 H 6.377497 3.221550 2.147887 13.017204 3.914282 43 H 3.348119 7.279109 8.621771 7.725362 5.746811 44 H 7.233332 2.096517 2.143750 12.294121 4.891554 45 H 4.093863 8.312096 9.965488 5.620250 7.048619 46 H 2.435369 6.021839 8.175382 5.638784 4.817300 47 H 5.827339 9.777627 11.616659 3.482228 8.843053 48 H 4.826259 7.940629 10.142422 3.483926 7.210613 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056801 0.000000 15 C 1.499975 2.873250 3.846982 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846003 4.482390 17 C 3.535978 3.650482 1.392163 3.571554 4.870061 18 C 3.659461 4.392105 5.858624 4.258250 2.213720 19 C 4.437391 4.369081 2.443070 4.857127 5.814404 20 C 4.710035 4.805340 2.431540 4.633009 6.124469 21 C 4.792803 2.523592 3.431258 5.994660 5.373552 22 C 3.902226 4.469660 6.135491 4.769063 2.429543 23 C 5.049241 5.067669 2.784220 5.160256 6.495630 24 C 4.918050 5.531519 6.989424 5.287762 3.573275 25 C 5.581920 3.463282 3.999575 6.491100 6.155238 26 C 6.147020 6.637395 8.274606 6.576710 4.716043 27 C 5.189022 5.829616 7.006423 5.292702 4.106067 28 C 7.332582 7.778747 9.374328 7.634705 5.959443 29 C 6.546997 7.099594 8.271496 6.555890 5.487785 30 C 7.508753 7.985244 9.377576 7.629877 6.286345 31 C 8.880341 9.313648 10.674641 8.927693 7.694921 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165104 2.622156 34 H 2.715320 1.085590 2.893385 4.194099 3.009562 35 H 2.152047 4.156551 3.521493 1.086941 2.716864 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687454 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680738 3.752823 3.734845 39 H 3.713652 3.897882 2.124422 3.553966 4.883447 40 H 5.155267 5.039738 3.415726 5.649823 6.464270 41 H 5.584778 5.718847 3.413953 5.321950 6.973251 42 H 4.943219 2.859524 3.755247 6.230425 5.512338 43 H 4.933971 5.326175 7.128821 5.814203 3.485580 44 H 6.436500 4.442904 4.781823 7.211749 7.010094 45 H 6.334672 6.778297 8.536352 6.903494 4.844100 46 H 4.532830 5.264342 6.169650 4.508790 3.696784 47 H 8.270932 8.662815 10.352200 8.616748 6.853837 48 H 7.006267 7.558038 8.525045 6.865015 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742380 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407104 4.184590 6.827436 4.135676 4.806588 22 C 6.628385 7.217780 1.368491 7.981921 8.490685 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882772 7.712201 1.466539 9.226660 9.080720 25 C 4.524152 4.141757 7.339669 5.119417 4.773083 26 C 9.087946 9.062170 2.503222 10.448881 10.429416 27 C 8.080621 7.490832 2.473507 9.369342 8.856321 28 C 10.278252 10.049338 3.768726 11.629361 11.426802 29 C 9.395725 8.652402 3.749720 10.665852 10.004946 30 C 10.421186 9.870816 4.258879 11.732908 11.239284 31 C 11.763420 11.084574 5.685850 13.059127 12.440961 32 H 2.761759 3.825384 4.306044 3.978371 4.790938 33 H 4.117379 4.453925 3.620398 5.440109 5.704636 34 H 2.948042 4.201843 4.640096 4.234936 5.203984 35 H 4.565095 3.785437 4.040205 5.581752 4.945741 36 H 3.392026 2.932275 5.317087 4.167096 3.785123 37 H 4.566462 4.565658 4.302531 5.519615 5.515045 38 H 3.951708 2.849637 4.889365 4.998420 4.158079 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634298 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347066 4.695056 7.056089 4.011901 5.209914 43 H 7.540482 8.249444 2.209884 8.885544 9.510645 44 H 5.392266 4.655807 8.078527 5.858968 5.169126 45 H 9.207784 9.451640 2.733430 10.575115 10.796480 46 H 7.322546 6.538671 2.658012 8.563321 7.889391 47 H 11.205107 11.073952 4.641720 12.566686 12.451504 48 H 9.735477 8.736752 4.614400 10.947513 10.051573 21 22 23 24 25 21 C 0.000000 22 C 6.789135 0.000000 23 C 4.762103 8.798594 0.000000 24 C 7.882235 2.532677 9.735017 0.000000 25 C 2.086167 7.653698 5.206243 8.108710 0.000000 26 C 8.907656 3.020789 11.032395 1.398810 9.207542 27 C 8.111559 3.764153 9.684039 1.398536 7.999639 28 C 9.985959 4.400316 12.127093 2.417286 10.082406 29 C 9.280391 4.943583 10.909308 2.417778 8.988252 30 C 10.159288 5.203886 12.076012 2.792551 9.986383 31 C 11.412334 6.607490 13.340256 4.219541 11.096550 32 H 4.768279 4.222755 4.825177 5.677405 5.909050 33 H 3.240018 3.777741 6.089208 4.646087 3.879408 34 H 2.643093 4.398642 5.188976 5.923329 4.126215 35 H 6.313824 4.841997 5.709854 4.819750 6.491900 36 H 5.974143 5.788545 4.302594 6.341004 6.424102 37 H 6.864554 4.693791 5.912119 5.331234 7.509908 38 H 3.744708 5.587984 5.046300 5.588231 3.223237 39 H 4.671406 7.182130 3.363702 7.315517 4.221517 40 H 4.585877 8.498540 2.156133 9.954784 5.815714 41 H 5.639066 9.353116 2.136565 9.739186 5.283301 42 H 1.077135 6.816059 4.893446 8.224491 3.142609 43 H 7.505031 1.076257 9.765652 2.938771 8.437277 44 H 3.126887 8.501775 5.732300 8.719294 1.077002 45 H 9.007651 2.723251 11.278545 2.156183 9.526593 46 H 7.524677 4.024162 8.780436 2.138874 7.309487 47 H 10.823526 5.059512 13.114782 3.397059 10.978014 48 H 9.645382 5.881636 11.057977 3.397750 9.138385 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115555 8.060043 7.489736 8.366107 33 H 5.697481 4.984138 6.802439 6.215324 7.030228 34 H 6.919438 6.431237 8.153815 7.742840 8.521823 35 H 6.168269 4.571771 7.093155 5.752111 6.919108 36 H 7.648421 6.265810 8.688130 7.493877 8.624603 37 H 6.513116 5.466347 7.587191 6.705869 7.675094 38 H 6.888429 5.279172 7.749996 6.355890 7.521744 39 H 8.694028 6.916219 9.573257 7.985608 9.262341 40 H 11.120172 10.203275 12.349188 11.527139 12.540361 41 H 11.113082 9.382169 12.035770 10.451015 11.738714 42 H 9.184600 8.609303 10.342372 9.833650 10.642298 43 H 2.912379 4.307192 4.245361 5.305696 5.284010 44 H 9.820995 8.469949 10.594112 9.350006 10.381498 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347447 3.321927 0.000000 34 H 9.890981 2.564457 1.773120 0.000000 35 H 8.154582 3.051489 4.236477 4.682866 0.000000 36 H 9.893354 2.504637 4.716479 4.516011 1.771004 37 H 8.972741 2.479603 4.892107 4.822745 1.768409 38 H 8.692946 4.021730 2.539359 3.480365 3.449258 39 H 10.407878 4.271542 4.487456 4.651991 3.446745 40 H 13.893079 4.515338 6.118426 4.701977 6.465971 41 H 12.875883 5.759315 6.552775 6.205848 5.491410 42 H 11.941675 4.685883 3.632955 2.541506 6.705533 43 H 6.617417 5.156685 4.593959 5.158959 5.900073 44 H 11.403792 6.843408 4.766235 5.174156 7.101237 45 H 4.570839 6.836193 5.865027 6.895696 6.652790 46 H 4.586158 5.541062 4.534999 5.966376 3.686373 47 H 2.666694 8.938641 7.669724 8.971536 8.119380 48 H 2.667234 8.011643 6.727992 8.300474 5.950348 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930613 4.789796 0.000000 39 H 3.049346 4.601048 2.388795 0.000000 40 H 4.991463 6.190292 5.969475 4.938538 0.000000 41 H 4.431848 6.197463 4.713951 2.494736 4.285381 42 H 6.209059 6.989452 4.556528 5.338193 4.226669 43 H 6.830715 5.667189 6.563010 8.233765 9.336176 44 H 7.100965 8.264488 3.740772 4.579041 6.583824 45 H 7.983037 6.760873 7.384996 9.195114 11.159209 46 H 5.409482 4.816083 4.413032 5.909737 9.447330 47 H 9.682695 8.515729 8.761888 10.623757 13.249889 48 H 7.714776 7.085878 6.473785 7.966049 11.864714 41 42 43 44 45 41 H 0.000000 42 H 6.128454 0.000000 43 H 10.391950 7.462606 0.000000 44 H 5.479778 4.155135 9.288932 0.000000 45 H 11.553202 9.164759 2.250782 10.217484 0.000000 46 H 8.368608 8.082452 4.773566 7.752344 4.281213 47 H 13.082173 11.134977 4.694802 11.497458 2.449592 48 H 10.391741 10.284638 6.323477 9.390855 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897529 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1207186939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0808961198 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 32. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3458 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2797 2599. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000670 -0.000003414 -0.000002043 2 9 0.000000435 -0.000003613 -0.000001030 3 9 0.000000153 -0.000000259 -0.000000832 4 8 -0.000000169 0.000001341 0.000000596 5 7 -0.000000996 -0.000001855 0.000003350 6 7 0.000000257 0.000000131 -0.000001386 7 7 -0.000000704 -0.000000218 0.000004025 8 7 -0.000001197 -0.000002685 0.000005225 9 7 -0.000000484 0.000005277 0.000000768 10 6 -0.000000039 -0.000000440 -0.000000003 11 6 0.000000474 -0.000000654 -0.000001993 12 6 -0.000000280 -0.000002023 0.000001246 13 6 0.000000043 -0.000000382 -0.000000109 14 6 0.000000754 0.000001093 -0.000003218 15 6 0.000000569 -0.000001002 -0.000001859 16 6 0.000000252 -0.000001927 -0.000000820 17 6 0.000000013 0.000001347 0.000000087 18 6 0.000000307 -0.000000599 -0.000001400 19 6 0.000000307 -0.000001971 -0.000000964 20 6 -0.000000088 0.000001404 -0.000000206 21 6 -0.000000620 -0.000002970 0.000003557 22 6 0.000000427 -0.000002476 -0.000001545 23 6 0.000000224 -0.000000305 -0.000000390 24 6 0.000000156 0.000000665 -0.000000960 25 6 -0.000001405 -0.000000486 0.000005314 26 6 0.000000248 0.000000004 -0.000000882 27 6 -0.000000006 0.000002550 -0.000000393 28 6 0.000000120 0.000001220 -0.000000575 29 6 -0.000000092 0.000003760 0.000000014 30 6 -0.000000212 0.000003035 -0.000000013 31 6 -0.000000101 0.000004426 0.000000330 32 1 0.000000696 -0.000001929 -0.000002537 33 1 -0.000000326 -0.000001697 0.000001669 34 1 -0.000000046 -0.000003290 0.000000773 35 1 0.000000551 0.000002276 -0.000002681 36 1 0.000000746 0.000001328 -0.000003396 37 1 0.000001098 0.000000734 -0.000004625 38 1 -0.000000501 0.000001536 0.000001914 39 1 -0.000000182 0.000002628 0.000000334 40 1 0.000000470 -0.000003261 -0.000001280 41 1 -0.000000127 0.000002701 0.000000027 42 1 -0.000000510 -0.000004413 0.000002985 43 1 0.000000545 -0.000003436 -0.000001618 44 1 -0.000001556 0.000000369 0.000006342 45 1 0.000000360 -0.000001469 -0.000001230 46 1 -0.000000049 0.000003057 -0.000000404 47 1 0.000000098 0.000000668 -0.000000518 48 1 -0.000000285 0.000005223 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006342 RMS 0.000001917 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 0.000000056 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= 1.82D-11 DEPred=-9.47D-12 R=-1.92D+00 Trust test=-1.92D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.56462699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 -0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 -0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 -0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92432 A58 2.10796 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 -0.00000 0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00556 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12943 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13681 D5 -2.88294 0.00000 0.00000 0.00001 0.00001 -2.88293 D6 -0.80604 -0.00000 0.00000 0.00001 0.00001 -0.80603 D7 1.31713 0.00000 0.00000 0.00001 0.00001 1.31714 D8 3.02620 -0.00000 0.00000 -0.00001 -0.00001 3.02620 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01322 -0.00000 0.00000 -0.00001 -0.00001 -1.01323 D11 1.06159 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0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.036033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573125 2.602389 2 9 0 -3.555970 -0.942305 1.735029 3 9 0 -6.925331 -0.954868 -1.503833 4 8 0 -0.782273 0.312716 -1.216014 5 7 0 -2.180307 1.986191 0.808077 6 7 0 1.562392 -1.045271 0.237834 7 7 0 -1.971459 2.726887 -0.301183 8 7 0 -3.793221 3.458406 0.801964 9 7 0 8.655606 0.780330 -1.744319 10 6 0 -1.502352 -0.185888 -0.116559 11 6 0 -0.864616 -1.548195 0.272385 12 6 0 -1.373820 0.812792 1.053199 13 6 0 -2.968284 -0.396076 -0.486352 14 6 0 -0.773460 -2.475624 -0.936055 15 6 0 0.490716 -1.367148 0.889005 16 6 0 -3.929218 -0.766720 0.446867 17 6 0 -3.407845 -0.222448 -1.795839 18 6 0 2.654881 -0.936525 1.066524 19 6 0 -5.260991 -0.960888 0.140602 20 6 0 -4.735419 -0.407269 -2.156530 21 6 0 -3.275458 2.425715 1.441490 22 6 0 2.395062 -1.185938 2.386773 23 6 0 -5.638971 -0.773574 -1.176866 24 6 0 3.951088 -0.572952 0.484804 25 6 0 -2.963710 3.596888 -0.256526 26 6 0 5.120249 -0.544606 1.252220 27 6 0 4.025869 -0.245189 -0.872724 28 6 0 6.330430 -0.196211 0.684980 29 6 0 5.231542 0.103904 -1.451159 30 6 0 6.392619 0.130770 -0.673663 31 6 0 7.641091 0.489321 -1.264477 32 1 0 -1.520547 -1.988213 1.024411 33 1 0 -0.330075 1.111117 1.134409 34 1 0 -1.696976 0.379121 1.994477 35 1 0 -0.096412 -2.052465 -1.673606 36 1 0 -1.753593 -2.609417 -1.390749 37 1 0 -0.395684 -3.450279 -0.632539 38 1 0 -1.018353 1.250896 -1.305888 39 1 0 -2.679188 0.058554 -2.541323 40 1 0 -5.972364 -1.243699 0.900812 41 1 0 -5.069638 -0.271706 -3.174088 42 1 0 -3.644219 1.973859 2.347063 43 1 0 3.069484 -1.163923 3.225224 44 1 0 -3.084449 4.355405 -1.011514 45 1 0 5.089806 -0.802351 2.301345 46 1 0 3.122224 -0.267780 -1.463179 47 1 0 7.229039 -0.178079 1.284257 48 1 0 5.281197 0.356680 -2.500376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430252 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523444 4.239945 6.279074 0.000000 5 N 4.942785 3.365677 6.042351 2.975225 0.000000 6 N 2.557727 5.333838 8.665046 3.074940 4.850025 7 N 5.855462 4.485511 6.288285 2.842412 1.350076 8 N 7.009326 4.504793 5.882500 4.799314 2.183792 9 N 9.330048 12.813896 15.679105 9.464213 11.197582 10 C 3.788996 2.866687 5.650182 1.405675 2.456115 11 C 2.830615 3.122470 6.343442 2.384345 3.809186 12 C 3.545620 2.882193 6.362571 2.397776 1.444774 13 C 4.969480 2.361838 4.123801 2.411107 2.823411 14 C 3.953890 4.150677 6.362435 2.802373 4.992896 15 C 1.743993 4.155950 7.803422 2.978850 4.287867 16 C 5.207837 1.352592 3.580129 3.719358 3.281414 17 C 6.196302 3.606545 3.604776 2.741574 3.628404 18 C 2.534033 6.246727 9.919049 4.310987 5.655803 19 C 6.517453 2.334446 2.339708 4.849886 4.315253 20 C 7.349434 4.101414 2.349807 4.126780 4.587607 21 C 5.786400 3.392405 5.781422 4.212252 1.339309 22 C 1.710950 5.991570 10.102471 5.032046 5.786941 23 C 7.459577 3.584201 1.339588 4.976854 4.849604 24 C 3.972344 7.619410 11.063318 5.107043 6.651896 25 C 6.974128 4.992127 6.161874 4.057718 2.083613 26 C 4.695259 8.698738 12.363662 6.454994 7.739529 27 C 4.961886 8.048020 10.992303 4.852559 6.805936 28 C 6.066074 9.969963 13.456658 7.379927 8.786960 29 C 6.276554 9.405675 12.203005 6.022031 7.973873 30 C 6.749782 10.292119 13.387889 7.197661 8.895684 31 C 8.172933 11.679931 14.639796 8.425355 10.148693 32 H 2.789932 2.396216 6.055701 3.295273 4.034597 33 H 3.241998 3.870877 7.397704 2.523176 2.072585 34 H 3.183063 2.295504 6.430661 3.338914 2.055196 35 H 4.383799 4.981947 6.918647 2.504771 5.178042 36 H 4.821780 3.974709 5.431132 3.084292 5.112390 37 H 3.909468 4.677897 7.044325 3.827534 5.900462 38 H 5.133259 4.527340 6.308483 0.971594 2.521833 39 H 6.389690 4.478577 4.486996 2.327946 3.896556 40 H 6.934937 2.574046 2.602669 5.817252 4.982016 41 H 8.297131 5.180765 2.588447 4.749432 5.413314 42 H 5.647091 2.981004 5.845728 4.862680 2.124069 43 H 2.443399 6.794588 11.059114 6.061443 6.582258 44 H 7.928010 5.985947 6.572195 4.656734 3.121146 45 H 4.425353 8.665434 12.604212 6.935164 7.928453 46 H 4.888337 7.435173 10.071103 3.955144 6.193208 47 H 6.764521 10.821444 14.447250 8.406744 9.666778 48 H 7.096625 9.885420 12.317166 6.198159 8.323173 6 7 8 9 10 6 N 0.000000 7 N 5.196905 0.000000 8 N 7.020253 2.251859 0.000000 9 N 7.587848 10.899827 12.985721 0.000000 10 C 3.202623 2.956079 4.401436 10.332826 0.000000 11 C 2.478809 4.453135 5.824366 10.006186 1.553662 12 C 3.569112 2.419769 3.593870 10.412327 1.543442 13 C 4.633889 3.283420 4.146965 11.750797 1.526396 14 C 2.979955 5.376280 6.881307 10.008088 2.538848 15 C 1.294650 4.923411 6.453346 8.843726 2.525640 16 C 5.502642 4.074026 4.242202 12.867496 2.558221 17 C 5.432875 3.604965 4.521701 12.105167 2.540123 18 C 1.375531 6.057577 7.807909 6.845227 4.386995 19 C 6.824598 4.961439 4.703394 14.151200 3.846313 20 C 6.767751 4.572168 4.958212 13.449902 3.829258 21 C 6.074646 2.197278 1.320426 12.458208 3.520211 22 C 2.308910 6.449947 7.897873 7.754130 4.738840 23 C 7.344033 5.144968 5.023168 14.389981 4.310597 24 C 2.447436 6.825194 8.736519 5.378927 5.500133 25 C 6.502279 1.320401 1.351911 12.048030 4.057653 26 C 3.733362 7.962917 9.781451 4.820109 6.772081 27 C 2.818189 6.717726 8.812455 4.821393 5.580012 28 C 4.863643 8.856544 10.763745 3.501652 7.873693 29 C 4.199519 7.751497 9.888154 3.502529 6.870987 30 C 5.054205 8.765636 10.816745 2.586377 7.920934 31 C 6.446898 9.916439 11.992879 1.159385 9.239923 32 H 3.318487 4.918606 5.905946 10.903430 2.133194 33 H 3.005876 2.713997 4.196864 9.441343 2.149738 34 H 3.967136 3.295058 3.911308 11.014332 2.193989 35 H 2.723908 5.314279 7.082694 9.199323 2.808056 36 H 4.011807 5.450758 6.766576 10.952937 2.749578 37 H 3.221129 6.383591 7.831410 10.052858 3.485283 38 H 3.783611 2.023954 4.125049 9.695316 1.926942 39 H 5.189716 3.555152 4.896696 11.385682 2.706322 40 H 7.566469 5.763470 5.183457 15.002363 4.704786 41 H 7.498229 5.181105 5.599283 13.839557 4.699083 42 H 6.377523 3.221550 2.147886 13.017282 3.914273 43 H 3.348119 7.279084 8.621765 7.725364 5.746803 44 H 7.233347 2.096517 2.143750 12.294188 4.891555 45 H 4.093866 8.312048 9.965459 5.620250 7.048605 46 H 2.435367 6.021949 8.175495 5.638784 4.817344 47 H 5.827341 9.777608 11.616662 3.482228 8.843050 48 H 4.826258 7.940740 10.142544 3.483926 7.210652 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526027 3.889889 3.056796 0.000000 15 C 1.499975 2.873255 3.846982 2.481472 0.000000 16 C 3.167481 3.064727 1.389845 3.845990 4.482390 17 C 3.535982 3.650479 1.392163 3.571557 4.870062 18 C 3.659461 4.392120 5.858626 4.258248 2.213720 19 C 4.437388 4.369081 2.443070 4.857113 5.814404 20 C 4.710038 4.805336 2.431539 4.633009 6.124471 21 C 4.792799 2.523592 3.431244 5.994650 5.373557 22 C 3.902226 4.469654 6.135488 4.769068 2.429543 23 C 5.049240 5.067668 2.784220 5.160248 6.495630 24 C 4.918051 5.531546 6.989430 5.287755 3.573275 25 C 5.581919 3.463282 3.999576 6.491098 6.155238 26 C 6.147022 6.637399 8.274604 6.576716 4.716045 27 C 5.189021 5.829678 7.006442 5.292676 4.106067 28 C 7.332584 7.778762 9.374329 7.634706 5.959444 29 C 6.546997 7.099657 8.271516 6.555864 5.487785 30 C 7.508754 7.985285 9.377588 7.629864 6.286346 31 C 8.880342 9.313693 10.674655 8.927679 7.694922 32 H 1.090598 2.804993 2.629306 2.153864 2.109321 33 H 2.846184 1.088576 3.443639 4.165108 2.622159 34 H 2.715322 1.085590 2.893384 4.194099 3.009572 35 H 2.152047 4.156553 3.521484 1.086941 2.716865 36 H 2.163905 4.222395 2.681844 1.088718 3.431826 37 H 2.157940 4.687454 3.995972 1.088480 2.727679 38 H 3.217062 2.425609 2.680744 3.752826 3.734836 39 H 3.713659 3.897877 2.124422 3.553976 4.883449 40 H 5.155262 5.039740 3.415726 5.649806 6.464269 41 H 5.584783 5.718842 3.413953 5.321953 6.973252 42 H 4.943213 2.859524 3.755226 6.230411 5.512346 43 H 4.933971 5.326166 7.128817 5.814208 3.485579 44 H 6.436501 4.442904 4.781826 7.211748 7.010092 45 H 6.334675 6.778276 8.536342 6.903514 4.844103 46 H 4.532829 5.264428 6.169680 4.508747 3.696784 47 H 8.270934 8.662816 10.352197 8.616756 6.853838 48 H 7.006266 7.558120 8.525073 6.864978 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615374 6.742380 0.000000 19 C 1.380260 2.780153 7.969878 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407098 4.184566 6.827457 4.135666 4.806561 22 C 6.628386 7.217776 1.368491 7.981922 8.490682 23 C 2.357925 2.380082 8.593447 1.383357 1.382146 24 C 7.882779 7.712203 1.466539 9.226666 9.080721 25 C 4.524162 4.141747 7.339677 5.119427 4.773075 26 C 9.087947 9.062165 2.503223 10.448882 10.429412 27 C 8.080639 7.490846 2.473508 9.369356 8.856331 28 C 10.278257 10.049336 3.768727 11.629365 11.426799 29 C 9.395745 8.652417 3.749721 10.665868 10.004956 30 C 10.421199 9.870823 4.258880 11.732918 11.239289 31 C 11.763435 11.084582 5.685851 13.059138 12.440966 32 H 2.761757 3.825393 4.306044 3.978371 4.790947 33 H 4.117380 4.453922 3.620415 5.440110 5.704633 34 H 2.948042 4.201840 4.640116 4.234936 5.203980 35 H 4.565080 3.785432 4.040204 5.581736 4.945733 36 H 3.392007 2.932281 5.317086 4.167076 3.785124 37 H 4.566451 4.565663 4.302525 5.519604 5.515048 38 H 3.951716 2.849643 4.889356 4.998430 4.158086 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634302 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347049 4.695026 7.056117 4.011877 5.209879 43 H 7.540482 8.249439 2.209885 8.885546 9.510642 44 H 5.392278 4.655801 8.078532 5.858982 5.169122 45 H 9.207777 9.451629 2.733431 10.575110 10.796471 46 H 7.322572 6.538695 2.658012 8.563341 7.889408 47 H 11.205107 11.073945 4.641720 12.566685 12.451498 48 H 9.735503 8.736774 4.614400 10.947533 10.051589 21 22 23 24 25 21 C 0.000000 22 C 6.789137 0.000000 23 C 4.762083 8.798593 0.000000 24 C 7.882272 2.532677 9.735020 0.000000 25 C 2.086167 7.653685 5.206245 8.108734 0.000000 26 C 8.907666 3.020788 11.032393 1.398810 9.207534 27 C 8.111639 3.764155 9.684050 1.398536 7.999717 28 C 9.985984 4.400316 12.127092 2.417287 10.082414 29 C 9.280478 4.943585 10.909319 2.417778 8.988339 30 C 10.159348 5.203887 12.076018 2.792552 9.986434 31 C 11.412402 6.607491 13.340264 4.219542 11.096610 32 H 4.768273 4.222756 4.825182 5.677404 5.909050 33 H 3.240023 3.777730 6.089206 4.646120 3.879406 34 H 2.643094 4.398645 5.188974 5.923359 4.126216 35 H 6.313815 4.842003 5.709840 4.819745 6.491896 36 H 5.974128 5.788549 4.302584 6.340999 6.424101 37 H 6.864546 4.693798 5.912114 5.331218 7.509907 38 H 3.744704 5.587961 5.046309 5.588233 3.223236 39 H 4.671380 7.182124 3.363702 7.315518 4.221500 40 H 4.585873 8.498543 2.156133 9.954790 5.815729 41 H 5.639036 9.353113 2.136565 9.739185 5.283287 42 H 1.077135 6.816070 4.893413 8.224533 3.142609 43 H 7.505031 1.076257 9.765651 2.938771 8.437259 44 H 3.126886 8.501757 5.732307 8.719315 1.077002 45 H 9.007630 2.723249 11.278539 2.156183 9.526549 46 H 7.524782 4.024165 8.780453 2.138874 7.309601 47 H 10.823535 5.059511 13.114778 3.397060 10.978002 48 H 9.645494 5.881638 11.057993 3.397750 9.138506 26 27 28 29 30 26 C 0.000000 27 C 2.408880 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799711 6.115552 8.060044 7.489733 8.366106 33 H 5.697484 4.984214 6.802456 6.215402 7.030278 34 H 6.919449 6.431295 8.153835 7.742901 8.521865 35 H 6.168278 4.571746 7.093159 5.752087 6.919098 36 H 7.648427 6.265789 8.688132 7.493856 8.624593 37 H 6.513123 5.466299 7.587188 6.705820 7.675067 38 H 6.888409 5.279212 7.749986 6.355933 7.521762 39 H 8.694021 6.916233 9.573252 7.985623 9.262346 40 H 11.120174 10.203289 12.349192 11.527155 12.540372 41 H 11.113076 9.382176 12.035765 10.451022 11.738715 42 H 9.184621 8.609382 10.342406 9.833736 10.642363 43 H 2.912377 4.307195 4.245360 5.305699 5.284012 44 H 9.820981 8.470026 10.594113 9.350094 10.381546 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861643 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141808 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347501 3.321923 0.000000 34 H 9.891028 2.564454 1.773120 0.000000 35 H 8.154571 3.051489 4.236485 4.682868 0.000000 36 H 9.893342 2.504636 4.716482 4.516007 1.771004 37 H 8.972711 2.479603 4.892110 4.822746 1.768408 38 H 8.692968 4.021730 2.539353 3.480364 3.449259 39 H 10.407885 4.271553 4.487453 4.651988 3.446748 40 H 13.893091 4.515335 6.118427 4.701977 6.465952 41 H 12.875885 5.759326 6.552771 6.205843 5.491404 42 H 11.941747 4.685874 3.632962 2.541508 6.705521 43 H 6.617419 5.156686 4.593943 5.158959 5.900080 44 H 11.403851 6.843410 4.766232 5.174157 7.101234 45 H 4.570838 6.836197 5.864999 6.895684 6.652810 46 H 4.586158 5.541057 4.535106 5.966453 3.686326 47 H 2.666694 8.938643 7.669725 8.971545 8.119391 48 H 2.667235 8.011639 6.728090 8.300548 5.950311 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930623 4.789798 0.000000 39 H 3.049364 4.601060 2.388798 0.000000 40 H 4.991439 6.190276 5.969484 4.938538 0.000000 41 H 4.431855 6.197470 4.713957 2.494737 4.285381 42 H 6.209036 6.989441 4.556522 5.338164 4.226651 43 H 6.830719 5.667199 6.562982 8.233757 9.336180 44 H 7.100968 8.264488 3.740773 4.579026 6.583844 45 H 7.983055 6.760902 7.384956 9.195101 11.159206 46 H 5.409446 4.816009 4.413106 5.909761 9.447349 47 H 9.682703 8.515738 8.761866 10.623748 13.249890 48 H 7.714744 7.085811 6.473852 7.966071 11.864734 41 42 43 44 45 41 H 0.000000 42 H 6.128416 0.000000 43 H 10.391946 7.462617 0.000000 44 H 5.479768 4.155134 9.288908 0.000000 45 H 11.553192 9.164750 2.250776 10.217433 0.000000 46 H 8.368622 8.082552 4.773571 7.752460 4.281213 47 H 13.082165 11.134996 4.694799 11.497437 2.449592 48 H 10.391753 10.284745 6.323480 9.390982 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475255 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897538 0.0621762 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1201422004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0803196159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3286. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1456 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 3.94D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000583 -0.000003284 -0.000002129 2 9 0.000000300 -0.000003601 -0.000000924 3 9 0.000000239 -0.000000245 -0.000000758 4 8 -0.000000256 0.000001531 0.000000635 5 7 -0.000000296 -0.000001893 0.000002739 6 7 0.000000421 0.000000272 -0.000001364 7 7 -0.000001253 -0.000000358 0.000004012 8 7 -0.000001014 -0.000002043 0.000005071 9 7 -0.000000369 0.000005395 0.000000732 10 6 0.000000059 -0.000000242 -0.000000057 11 6 0.000000537 -0.000000700 -0.000001900 12 6 -0.000000205 -0.000001779 0.000001457 13 6 0.000000082 -0.000000273 -0.000000394 14 6 0.000000731 0.000000958 -0.000003285 15 6 0.000000405 -0.000001160 -0.000001731 16 6 0.000000274 -0.000001967 -0.000000553 17 6 -0.000000106 0.000001331 -0.000000013 18 6 0.000000361 -0.000000552 -0.000001236 19 6 0.000000313 -0.000001968 -0.000000802 20 6 0.000000059 0.000001379 -0.000000126 21 6 -0.000000920 -0.000003306 0.000003768 22 6 0.000000619 -0.000002571 -0.000001765 23 6 0.000000089 -0.000000237 -0.000000853 24 6 0.000000228 0.000000649 -0.000000779 25 6 -0.000001217 -0.000000756 0.000005303 26 6 0.000000153 -0.000000042 -0.000000954 27 6 -0.000000003 0.000002574 -0.000000431 28 6 -0.000000007 0.000001103 -0.000000270 29 6 -0.000000328 0.000003788 -0.000000094 30 6 -0.000000129 0.000003121 -0.000000019 31 6 -0.000000182 0.000004274 0.000000317 32 1 0.000000697 -0.000001947 -0.000002532 33 1 -0.000000359 -0.000001680 0.000001739 34 1 -0.000000050 -0.000003406 0.000000747 35 1 0.000000583 0.000002303 -0.000002735 36 1 0.000000797 0.000001343 -0.000003363 37 1 0.000001089 0.000000750 -0.000004629 38 1 -0.000000563 0.000001372 0.000001951 39 1 -0.000000217 0.000002612 0.000000413 40 1 0.000000393 -0.000003273 -0.000001212 41 1 -0.000000120 0.000002681 0.000000072 42 1 -0.000000637 -0.000004576 0.000003194 43 1 0.000000539 -0.000003456 -0.000001682 44 1 -0.000001552 0.000000346 0.000006373 45 1 0.000000381 -0.000001495 -0.000001299 46 1 0.000000010 0.000003108 -0.000000413 47 1 0.000000129 0.000000639 -0.000000518 48 1 -0.000000285 0.000005283 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006373 RMS 0.000001918 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 0.000000069 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 1.09D-11 DEPred=-2.04D-11 R=-5.36D-01 Trust test=-5.36D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-7.89449058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49525 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -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 0.000340 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.476823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573174 2.602387 2 9 0 -3.555967 -0.942256 1.735046 3 9 0 -6.925344 -0.954854 -1.503799 4 8 0 -0.782275 0.312679 -1.216040 5 7 0 -2.180277 1.986192 0.808040 6 7 0 1.562384 -1.045277 0.237839 7 7 0 -1.971447 2.726861 -0.301240 8 7 0 -3.793163 3.458438 0.801943 9 7 0 8.655579 0.780420 -1.744290 10 6 0 -1.502349 -0.185904 -0.116572 11 6 0 -0.864622 -1.548212 0.272386 12 6 0 -1.373797 0.812790 1.053171 13 6 0 -2.968286 -0.396084 -0.486352 14 6 0 -0.773471 -2.475654 -0.936044 15 6 0 0.490710 -1.367169 0.889007 16 6 0 -3.929219 -0.766695 0.446882 17 6 0 -3.407851 -0.222482 -1.795840 18 6 0 2.654874 -0.936545 1.066529 19 6 0 -5.260996 -0.960854 0.140628 20 6 0 -4.735429 -0.407297 -2.156520 21 6 0 -3.275403 2.425747 1.441475 22 6 0 2.395060 -1.185983 2.386773 23 6 0 -5.638980 -0.773568 -1.176843 24 6 0 3.951078 -0.572954 0.484812 25 6 0 -2.963680 3.596882 -0.256572 26 6 0 5.120251 -0.544675 1.252213 27 6 0 4.025842 -0.245102 -0.872696 28 6 0 6.330427 -0.196257 0.684978 29 6 0 5.231511 0.104014 -1.451126 30 6 0 6.392600 0.130814 -0.673644 31 6 0 7.641068 0.489389 -1.264454 32 1 0 -1.520557 -1.988217 1.024415 33 1 0 -0.330048 1.111107 1.134368 34 1 0 -1.696948 0.379134 1.994458 35 1 0 -0.096415 -2.052508 -1.673598 36 1 0 -1.753603 -2.609443 -1.390740 37 1 0 -0.395704 -3.450309 -0.632517 38 1 0 -1.018358 1.250857 -1.305930 39 1 0 -2.679195 0.058493 -2.541334 40 1 0 -5.972368 -1.243638 0.900848 41 1 0 -5.069651 -0.271756 -3.174080 42 1 0 -3.644150 1.973914 2.347065 43 1 0 3.069483 -1.163979 3.225223 44 1 0 -3.084425 4.355386 -1.011572 45 1 0 5.089820 -0.802494 2.301320 46 1 0 3.122188 -0.267642 -1.463138 47 1 0 7.229046 -0.178179 1.284242 48 1 0 5.281153 0.356860 -2.500326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720032 4.673647 0.000000 4 O 4.523469 4.239945 6.279072 0.000000 5 N 4.942814 3.365660 6.042351 2.975224 0.000000 6 N 2.557727 5.333831 8.665045 3.074936 4.849994 7 N 5.855500 4.485486 6.288265 2.842405 1.350076 8 N 7.009350 4.504781 5.882529 4.799323 2.183792 9 N 9.330047 12.813869 15.679100 9.464191 11.197502 10 C 3.789012 2.866689 5.650183 1.405675 2.456113 11 C 2.830615 3.122481 6.343442 2.384346 3.809184 12 C 3.545648 2.882187 6.362573 2.397776 1.444774 13 C 4.969487 2.361838 4.123801 2.411107 2.823410 14 C 3.953877 4.150700 6.362447 2.802369 4.992895 15 C 1.743993 4.155951 7.803421 2.978858 4.287861 16 C 5.207840 1.352592 3.580129 3.719357 3.281405 17 C 6.196306 3.606545 3.604776 2.741572 3.628412 18 C 2.534032 6.246719 9.919048 4.310994 5.655784 19 C 6.517453 2.334446 2.339708 4.849885 4.315246 20 C 7.349436 4.101414 2.349807 4.126778 4.587615 21 C 5.786420 3.392395 5.781450 4.212260 1.339309 22 C 1.710950 5.991567 10.102470 5.032067 5.786951 23 C 7.459576 3.584201 1.339588 4.976852 4.849604 24 C 3.972344 7.619395 11.063316 5.107041 6.651858 25 C 6.974161 4.992106 6.161872 4.057721 2.083613 26 C 4.695259 8.698732 12.363664 6.455008 7.739527 27 C 4.961884 8.047991 10.992294 4.852524 6.805840 28 C 6.066074 9.969952 13.456660 7.379933 8.786940 29 C 6.276552 9.405643 12.202995 6.021994 7.973771 30 C 6.749781 10.292096 13.387885 7.197645 8.895619 31 C 8.172932 11.679905 14.639791 8.425335 10.148619 32 H 2.789928 2.396231 6.055694 3.295273 4.034597 33 H 3.242038 3.870874 7.397706 2.523176 2.072586 34 H 3.183081 2.295499 6.430665 3.338913 2.055196 35 H 4.383787 4.981968 6.918666 2.504770 5.178040 36 H 4.821770 3.974741 5.431147 3.084281 5.112391 37 H 3.909444 4.677920 7.044333 3.827533 5.900461 38 H 5.133295 4.527332 6.308470 0.971594 2.521833 39 H 6.389697 4.478577 4.486996 2.327944 3.896569 40 H 6.934935 2.574046 2.602669 5.817251 4.982004 41 H 8.297132 5.180765 2.588447 4.749429 5.413325 42 H 5.647101 2.981005 5.845773 4.862690 2.124070 43 H 2.443400 6.794585 11.059112 6.061466 6.582274 44 H 7.928045 5.985923 6.572184 4.656736 3.121146 45 H 4.425354 8.665439 12.604218 6.935195 7.928491 46 H 4.888333 7.435135 10.071088 3.955080 6.193073 47 H 6.764522 10.821439 14.447254 8.406760 9.666780 48 H 7.096623 9.885381 12.317152 6.198104 8.323037 6 7 8 9 10 6 N 0.000000 7 N 5.196883 0.000000 8 N 7.020224 2.251859 0.000000 9 N 7.587846 10.899756 12.985617 0.000000 10 C 3.202611 2.956071 4.401446 10.332799 0.000000 11 C 2.478810 4.453129 5.824373 10.006185 1.553662 12 C 3.569081 2.419770 3.593870 10.412263 1.543441 13 C 4.633883 3.283404 4.146983 11.750778 1.526396 14 C 2.979966 5.376271 6.881321 10.008109 2.538849 15 C 1.294650 4.923412 6.453342 8.843724 2.525640 16 C 5.502637 4.074002 4.242207 12.867476 2.558222 17 C 5.432871 3.604957 4.521738 12.105157 2.540123 18 C 1.375531 6.057572 7.807885 6.845226 4.386991 19 C 6.824595 4.961414 4.703404 14.151184 3.846314 20 C 6.767749 4.572156 4.958253 13.449896 3.829258 21 C 6.074613 2.197277 1.320427 12.458111 3.520220 22 C 2.308910 6.449973 7.897875 7.754129 4.738849 23 C 7.344032 5.144948 5.023196 14.389972 4.310597 24 C 2.447436 6.825170 8.736473 5.378926 5.500121 25 C 6.502256 1.320401 1.351911 12.047943 4.057654 26 C 3.733359 7.962935 9.781441 4.820109 6.772083 27 C 2.818190 6.717634 8.812347 4.821393 5.579975 28 C 4.863641 8.856543 10.763715 3.501653 7.873688 29 C 4.199519 7.751397 9.888034 3.502529 6.870949 30 C 5.054203 8.765581 10.816663 2.586377 7.920912 31 C 6.446897 9.916375 11.992785 1.159385 9.239898 32 H 3.318488 4.918600 5.905953 10.903432 2.133194 33 H 3.005837 2.714005 4.196860 9.441267 2.149738 34 H 3.967103 3.295058 3.911307 11.014267 2.193988 35 H 2.723916 5.314271 7.082709 9.199341 2.808058 36 H 4.011814 5.450744 6.766597 10.952955 2.749577 37 H 3.221150 6.383584 7.831423 10.052901 3.485284 38 H 3.783607 2.023949 4.125055 9.695283 1.926941 39 H 5.189712 3.555154 4.896738 11.385673 2.706321 40 H 7.566467 5.763441 5.183458 15.002346 4.704787 41 H 7.498227 5.181099 5.599332 13.839555 4.699082 42 H 6.377487 3.221550 2.147887 13.017179 3.914285 43 H 3.348119 7.279118 8.621771 7.725361 5.746814 44 H 7.233327 2.096517 2.143750 12.294102 4.891554 45 H 4.093862 8.312109 9.965494 5.620250 7.048622 46 H 2.435370 6.021808 8.175350 5.638785 4.817288 47 H 5.827339 9.777631 11.616656 3.482228 8.843053 48 H 4.826259 7.940598 10.142385 3.483926 7.210601 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056803 0.000000 15 C 1.499975 2.873248 3.846982 2.481472 0.000000 16 C 3.167487 3.064725 1.389845 3.846008 4.482390 17 C 3.535977 3.650484 1.392163 3.571553 4.870061 18 C 3.659461 4.392100 5.858623 4.258251 2.213720 19 C 4.437392 4.369080 2.443070 4.857131 5.814403 20 C 4.710033 4.805341 2.431540 4.633009 6.124469 21 C 4.792805 2.523592 3.431263 5.994663 5.373550 22 C 3.902226 4.469661 6.135492 4.769062 2.429543 23 C 5.049241 5.067670 2.784220 5.160258 6.495629 24 C 4.918050 5.531510 6.989423 5.287765 3.573275 25 C 5.581920 3.463283 3.999575 6.491101 6.155239 26 C 6.147020 6.637393 8.274606 6.576709 4.716043 27 C 5.189022 5.829597 7.006417 5.292710 4.106067 28 C 7.332581 7.778741 9.374327 7.634705 5.959443 29 C 6.546997 7.099574 8.271490 6.555898 5.487785 30 C 7.508753 7.985230 9.377573 7.629881 6.286344 31 C 8.880341 9.313633 10.674638 8.927698 7.694921 32 H 1.090598 2.804997 2.629301 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165103 2.622155 34 H 2.715319 1.085590 2.893385 4.194099 3.009559 35 H 2.152047 4.156549 3.521496 1.086941 2.716863 36 H 2.163905 4.222396 2.681852 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217064 2.425612 2.680735 3.752821 3.734848 39 H 3.713650 3.897883 2.124422 3.553962 4.883446 40 H 5.155269 5.039738 3.415726 5.649829 6.464270 41 H 5.584777 5.718848 3.413953 5.321949 6.973250 42 H 4.943221 2.859523 3.755254 6.230430 5.512335 43 H 4.933971 5.326178 7.128822 5.814201 3.485580 44 H 6.436500 4.442905 4.781822 7.211749 7.010094 45 H 6.334671 6.778301 8.536355 6.903490 4.844099 46 H 4.532831 5.264316 6.169642 4.508802 3.696784 47 H 8.270931 8.662812 10.352201 8.616747 6.853836 48 H 7.006267 7.558014 8.525037 6.865026 6.116224 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742380 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748972 1.388059 8.079897 2.420648 0.000000 21 C 3.407106 4.184599 6.827428 4.135680 4.806598 22 C 6.628385 7.217781 1.368491 7.981920 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882769 7.712201 1.466539 9.226659 9.080720 25 C 4.524149 4.141761 7.339667 5.119413 4.773086 26 C 9.087946 9.062172 2.503222 10.448881 10.429418 27 C 8.080615 7.490828 2.473507 9.369338 8.856319 28 C 10.278251 10.049339 3.768726 11.629360 11.426803 29 C 9.395719 8.652399 3.749720 10.665848 10.004944 30 C 10.421183 9.870815 4.258879 11.732905 11.239284 31 C 11.763416 11.084573 5.685850 13.059124 12.440961 32 H 2.761759 3.825381 4.306044 3.978371 4.790935 33 H 4.117379 4.453926 3.620393 5.440109 5.704637 34 H 2.948042 4.201844 4.640088 4.234937 5.203985 35 H 4.565100 3.785439 4.040206 5.581757 4.945744 36 H 3.392032 2.932273 5.317088 4.167102 3.785122 37 H 4.566466 4.565656 4.302533 5.519620 5.515045 38 H 3.951706 2.849635 4.889368 4.998417 4.158076 39 H 3.342594 1.079652 6.516063 3.859752 2.143161 40 H 2.146629 3.858968 8.634296 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347073 4.695067 7.056079 4.011909 5.209927 43 H 7.540481 8.249446 2.209884 8.885543 9.510646 44 H 5.392261 4.655810 8.078527 5.858963 5.169127 45 H 9.207784 9.451643 2.733430 10.575115 10.796483 46 H 7.322539 6.538666 2.658011 8.563316 7.889387 47 H 11.205106 11.073954 4.641720 12.566685 12.451506 48 H 9.735470 8.736747 4.614400 10.947507 10.051570 21 22 23 24 25 21 C 0.000000 22 C 6.789133 0.000000 23 C 4.762110 8.798593 0.000000 24 C 7.882222 2.532676 9.735017 0.000000 25 C 2.086167 7.653703 5.206243 8.108702 0.000000 26 C 8.907650 3.020789 11.032396 1.398810 9.207543 27 C 8.111535 3.764152 9.684037 1.398536 7.999617 28 C 9.985949 4.400316 12.127093 2.417286 10.082403 29 C 9.280364 4.943583 10.909306 2.417778 8.988227 30 C 10.159268 5.203886 12.076011 2.792551 9.986368 31 C 11.412312 6.607490 13.340255 4.219542 11.096531 32 H 4.768281 4.222754 4.825176 5.677405 5.909050 33 H 3.240017 3.777745 6.089208 4.646076 3.879408 34 H 2.643092 4.398640 5.188978 5.923318 4.126215 35 H 6.313826 4.841996 5.709858 4.819753 6.491901 36 H 5.974149 5.788544 4.302598 6.341006 6.424103 37 H 6.864556 4.693788 5.912121 5.331239 7.509909 38 H 3.744709 5.587993 5.046297 5.588231 3.223238 39 H 4.671415 7.182132 3.363702 7.315518 4.221524 40 H 4.585879 8.498538 2.156133 9.954782 5.815709 41 H 5.639077 9.353117 2.136565 9.739186 5.283307 42 H 1.077135 6.816054 4.893458 8.224476 3.142609 43 H 7.505030 1.076257 9.765651 2.938770 8.437284 44 H 3.126887 8.501781 5.732298 8.719288 1.077002 45 H 9.007654 2.723251 11.278547 2.156183 9.526604 46 H 7.524646 4.024161 8.780433 2.138874 7.309455 47 H 10.823521 5.059512 13.114783 3.397059 10.978017 48 H 9.645348 5.881635 11.057974 3.397750 9.138350 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115556 8.060043 7.489736 8.366107 33 H 5.697478 4.984114 6.802432 6.215300 7.030212 34 H 6.919433 6.431218 8.153807 7.742821 8.521808 35 H 6.168268 4.571780 7.093155 5.752119 6.919112 36 H 7.648420 6.265817 8.688130 7.493884 8.624607 37 H 6.513115 5.466362 7.587192 6.705884 7.675102 38 H 6.888435 5.279161 7.750000 6.355878 7.521740 39 H 8.694030 6.916216 9.573259 7.985605 9.262341 40 H 11.120171 10.203271 12.349186 11.527135 12.540358 41 H 11.113084 9.382168 12.035772 10.451014 11.738715 42 H 9.184591 8.609278 10.342358 9.833622 10.642276 43 H 2.912379 4.307191 4.245360 5.305695 5.284009 44 H 9.820999 8.469928 10.594110 9.349981 10.381483 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347429 3.321929 0.000000 34 H 9.890966 2.564459 1.773120 0.000000 35 H 8.154587 3.051489 4.236475 4.682865 0.000000 36 H 9.893358 2.504637 4.716479 4.516012 1.771004 37 H 8.972751 2.479603 4.892107 4.822744 1.768409 38 H 8.692940 4.021730 2.539361 3.480366 3.449258 39 H 10.407878 4.271538 4.487457 4.651992 3.446744 40 H 13.893076 4.515339 6.118426 4.701977 6.465977 41 H 12.875884 5.759312 6.552776 6.205850 5.491411 42 H 11.941651 4.685887 3.632952 2.541506 6.705537 43 H 6.617417 5.156685 4.593964 5.158958 5.900071 44 H 11.403774 6.843408 4.766235 5.174156 7.101239 45 H 4.570839 6.836191 5.865034 6.895697 6.652785 46 H 4.586158 5.541063 4.534967 5.966352 3.686387 47 H 2.666695 8.938641 7.669721 8.971531 8.119379 48 H 2.667235 8.011645 6.727962 8.300451 5.950360 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930610 4.789796 0.000000 39 H 3.049339 4.601044 2.388794 0.000000 40 H 4.991471 6.190298 5.969472 4.938538 0.000000 41 H 4.431846 6.197461 4.713949 2.494737 4.285381 42 H 6.209067 6.989456 4.556530 5.338204 4.226676 43 H 6.830713 5.667185 6.563019 8.233767 9.336174 44 H 7.100965 8.264489 3.740773 4.579047 6.583817 45 H 7.983033 6.760865 7.385008 9.195118 11.159209 46 H 5.409492 4.816104 4.413012 5.909731 9.447325 47 H 9.682693 8.515727 8.761895 10.623760 13.249888 48 H 7.714786 7.085898 6.473767 7.966044 11.864709 41 42 43 44 45 41 H 0.000000 42 H 6.128468 0.000000 43 H 10.391951 7.462601 0.000000 44 H 5.479782 4.155135 9.288940 0.000000 45 H 11.553205 9.164757 2.250784 10.217498 0.000000 46 H 8.368606 8.082422 4.773565 7.752312 4.281213 47 H 13.082176 11.134967 4.694802 11.497463 2.449593 48 H 10.391739 10.284605 6.323476 9.390820 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897526 0.0621766 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1208752383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0810526685 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2310 1769. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1595 1392. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 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 0.000000732 -0.000003478 -0.000002030 2 9 0.000000509 -0.000003630 -0.000000946 3 9 0.000000186 -0.000000256 -0.000000817 4 8 -0.000000145 0.000001277 0.000000595 5 7 -0.000000958 -0.000001784 0.000003147 6 7 0.000000265 0.000000115 -0.000001446 7 7 -0.000000740 0.000000003 0.000004057 8 7 -0.000001408 -0.000002728 0.000005173 9 7 -0.000000398 0.000005271 0.000000723 10 6 0.000000023 -0.000000458 -0.000000022 11 6 0.000000490 -0.000000633 -0.000002046 12 6 -0.000000299 -0.000002160 0.000001224 13 6 0.000000128 -0.000000371 -0.000000129 14 6 0.000000772 0.000001140 -0.000003215 15 6 0.000000494 -0.000000968 -0.000001835 16 6 0.000000228 -0.000001933 -0.000000830 17 6 -0.000000088 0.000001346 -0.000000015 18 6 0.000000398 -0.000000638 -0.000001363 19 6 0.000000173 -0.000001988 -0.000001039 20 6 -0.000000072 0.000001405 -0.000000143 21 6 -0.000000678 -0.000002841 0.000003745 22 6 0.000000362 -0.000002404 -0.000001550 23 6 0.000000258 -0.000000292 -0.000000413 24 6 0.000000144 0.000000659 -0.000000979 25 6 -0.000001128 -0.000000690 0.000005316 26 6 0.000000221 0.000000008 -0.000000898 27 6 -0.000000013 0.000002534 -0.000000323 28 6 0.000000154 0.000001249 -0.000000684 29 6 0.000000010 0.000003775 0.000000032 30 6 -0.000000107 0.000003042 -0.000000039 31 6 -0.000000357 0.000004402 0.000000460 32 1 0.000000671 -0.000001934 -0.000002516 33 1 -0.000000332 -0.000001701 0.000001651 34 1 -0.000000058 -0.000003278 0.000000816 35 1 0.000000538 0.000002265 -0.000002659 36 1 0.000000724 0.000001327 -0.000003406 37 1 0.000001100 0.000000725 -0.000004616 38 1 -0.000000493 0.000001573 0.000001929 39 1 -0.000000186 0.000002615 0.000000349 40 1 0.000000483 -0.000003260 -0.000001273 41 1 -0.000000114 0.000002697 0.000000051 42 1 -0.000000507 -0.000004415 0.000003033 43 1 0.000000523 -0.000003431 -0.000001623 44 1 -0.000001583 0.000000371 0.000006353 45 1 0.000000364 -0.000001471 -0.000001238 46 1 -0.000000065 0.000003062 -0.000000413 47 1 0.000000077 0.000000659 -0.000000527 48 1 -0.000000296 0.000005222 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006353 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000068 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -1.36D-11 DEPred=-3.48D-11 R= 3.92D-01 Trust test= 3.92D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-7.04190540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850071D-03 Quartic linear search produced a step of -0.37091. Iteration 1 RMS(Cart)= 0.00001917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49525 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 -0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 -0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 -0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 -0.00000 0.00000 2.77136 R34 2.61417 -0.00000 -0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 -0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 -0.00000 0.00000 2.61188 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 -0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 0.00000 2.64337 R41 2.64285 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 -0.00000 0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 -0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 -0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 -0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 -0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 -0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 -0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 -0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 -0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 -0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 -0.00000 0.00000 1.95420 A7 1.79000 -0.00000 -0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 -0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 -0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 -0.00000 -0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 -0.00000 0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 -0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 -0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 0.00000 1.92294 A19 1.91428 -0.00000 -0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 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-0.00167 D100 3.14055 -0.00000 0.00000 -0.00000 0.00000 3.14055 D101 -3.13887 -0.00000 -0.00000 0.00000 -0.00000 -3.13887 D102 0.00939 -0.00000 -0.00000 0.00000 -0.00000 0.00939 D103 0.00287 -0.00000 -0.00000 0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 -0.00000 0.00000 -0.00000 -3.13206 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 -0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 -0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 -0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 -0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D123 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 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 0.000019 0.000004 NO Predicted change in Energy=-1.722268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573151 2.602390 2 9 0 -3.555968 -0.942276 1.735039 3 9 0 -6.925337 -0.954861 -1.503815 4 8 0 -0.782272 0.312693 -1.216028 5 7 0 -2.180290 1.986192 0.808054 6 7 0 1.562387 -1.045275 0.237839 7 7 0 -1.971450 2.726873 -0.301217 8 7 0 -3.793188 3.458424 0.801946 9 7 0 8.655588 0.780383 -1.744304 10 6 0 -1.502350 -0.185897 -0.116565 11 6 0 -0.864620 -1.548205 0.272388 12 6 0 -1.373807 0.812791 1.053183 13 6 0 -2.968284 -0.396081 -0.486352 14 6 0 -0.773466 -2.475643 -0.936045 15 6 0 0.490713 -1.367160 0.889008 16 6 0 -3.929219 -0.766705 0.446876 17 6 0 -3.407848 -0.222469 -1.795840 18 6 0 2.654877 -0.936536 1.066528 19 6 0 -5.260994 -0.960869 0.140617 20 6 0 -4.735423 -0.407287 -2.156525 21 6 0 -3.275427 2.425734 1.441478 22 6 0 2.395061 -1.185962 2.386774 23 6 0 -5.638975 -0.773572 -1.176853 24 6 0 3.951081 -0.572953 0.484809 25 6 0 -2.963691 3.596884 -0.256556 26 6 0 5.120252 -0.544656 1.252213 27 6 0 4.025850 -0.245128 -0.872705 28 6 0 6.330430 -0.196248 0.684975 29 6 0 5.231520 0.103979 -1.451138 30 6 0 6.392606 0.130796 -0.673653 31 6 0 7.641076 0.489361 -1.264465 32 1 0 -1.520553 -1.988214 1.024416 33 1 0 -0.330060 1.111112 1.134386 34 1 0 -1.696961 0.379130 1.994466 35 1 0 -0.096413 -2.052493 -1.673598 36 1 0 -1.753598 -2.609433 -1.390741 37 1 0 -0.395697 -3.450298 -0.632521 38 1 0 -1.018354 1.250872 -1.305912 39 1 0 -2.679191 0.058517 -2.541330 40 1 0 -5.972366 -1.243664 0.900832 41 1 0 -5.069643 -0.271737 -3.174084 42 1 0 -3.644181 1.973892 2.347061 43 1 0 3.069484 -1.163951 3.225225 44 1 0 -3.084433 4.355393 -1.011552 45 1 0 5.089819 -0.802454 2.301326 46 1 0 3.122198 -0.267681 -1.463149 47 1 0 7.229046 -0.178155 1.284242 48 1 0 5.281166 0.356804 -2.500343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523458 4.239945 6.279073 0.000000 5 N 4.942802 3.365668 6.042351 2.975225 0.000000 6 N 2.557727 5.333834 8.665045 3.074936 4.850007 7 N 5.855484 4.485498 6.288275 2.842409 1.350076 8 N 7.009341 4.504786 5.882514 4.799319 2.183792 9 N 9.330047 12.813879 15.679099 9.464197 11.197534 10 C 3.789006 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122476 6.343442 2.384345 3.809185 12 C 3.545637 2.882190 6.362572 2.397776 1.444774 13 C 4.969484 2.361838 4.123801 2.411107 2.823411 14 C 3.953882 4.150689 6.362441 2.802371 4.992895 15 C 1.743993 4.155950 7.803422 2.978854 4.287864 16 C 5.207840 1.352592 3.580129 3.719357 3.281409 17 C 6.196305 3.606545 3.604776 2.741573 3.628408 18 C 2.534032 6.246722 9.919048 4.310990 5.655792 19 C 6.517454 2.334446 2.339707 4.849885 4.315249 20 C 7.349436 4.101414 2.349807 4.126779 4.587612 21 C 5.786413 3.392399 5.781437 4.212256 1.339309 22 C 1.710950 5.991568 10.102471 5.032057 5.786946 23 C 7.459577 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619401 11.063316 5.107040 6.651873 25 C 6.974147 4.992116 6.161873 4.057720 2.083613 26 C 4.695259 8.698737 12.363664 6.455002 7.739533 27 C 4.961884 8.048001 10.992294 4.852533 6.805873 28 C 6.066074 9.969958 13.456659 7.379930 8.786953 29 C 6.276553 9.405654 12.202995 6.022004 7.973807 30 C 6.749781 10.292105 13.387884 7.197648 8.895645 31 C 8.172932 11.679915 14.639790 8.425340 10.148648 32 H 2.789930 2.396224 6.055697 3.295273 4.034597 33 H 3.242021 3.870875 7.397705 2.523176 2.072585 34 H 3.183075 2.295501 6.430663 3.338914 2.055196 35 H 4.383791 4.981959 6.918658 2.504771 5.178042 36 H 4.821774 3.974726 5.431140 3.084286 5.112390 37 H 3.909454 4.677909 7.044328 3.827534 5.900462 38 H 5.133280 4.527335 6.308476 0.971594 2.521833 39 H 6.389694 4.478577 4.486996 2.327945 3.896563 40 H 6.934937 2.574046 2.602669 5.817252 4.982010 41 H 8.297132 5.180765 2.588447 4.749431 5.413320 42 H 5.647098 2.981004 5.845752 4.862685 2.124069 43 H 2.443399 6.794587 11.059113 6.061455 6.582267 44 H 7.928030 5.985934 6.572189 4.656735 3.121146 45 H 4.425354 8.665441 12.604217 6.935184 7.928485 46 H 4.888334 7.435146 10.071090 3.955097 6.193116 47 H 6.764522 10.821444 14.447253 8.406754 9.666786 48 H 7.096623 9.885394 12.317153 6.198120 8.323083 6 7 8 9 10 6 N 0.000000 7 N 5.196892 0.000000 8 N 7.020236 2.251859 0.000000 9 N 7.587847 10.899783 12.985659 0.000000 10 C 3.202615 2.956075 4.401441 10.332808 0.000000 11 C 2.478809 4.453132 5.824369 10.006184 1.553662 12 C 3.569094 2.419770 3.593870 10.412288 1.543442 13 C 4.633885 3.283412 4.146974 11.750784 1.526396 14 C 2.979961 5.376275 6.881314 10.008100 2.538849 15 C 1.294650 4.923412 6.453344 8.843725 2.525640 16 C 5.502639 4.074014 4.242204 12.867483 2.558222 17 C 5.432872 3.604962 4.521721 12.105158 2.540123 18 C 1.375531 6.057573 7.807895 6.845227 4.386992 19 C 6.824595 4.961426 4.703399 14.151188 3.846314 20 C 6.767749 4.572163 4.958234 13.449895 3.829258 21 C 6.074627 2.197277 1.320427 12.458151 3.520216 22 C 2.308910 6.449960 7.897875 7.754130 4.738845 23 C 7.344032 5.144958 5.023183 14.389973 4.310597 24 C 2.447436 6.825179 8.736492 5.378926 5.500125 25 C 6.502265 1.320401 1.351911 12.047976 4.057654 26 C 3.733360 7.962932 9.781452 4.820109 6.772083 27 C 2.818189 6.717663 8.812384 4.821393 5.579986 28 C 4.863642 8.856547 10.763733 3.501652 7.873691 29 C 4.199519 7.751430 9.888076 3.502529 6.870961 30 C 5.054204 8.765601 10.816696 2.586377 7.920920 31 C 6.446897 9.916398 11.992822 1.159385 9.239907 32 H 3.318488 4.918603 5.905949 10.903430 2.133194 33 H 3.005854 2.714002 4.196862 9.441298 2.149738 34 H 3.967117 3.295058 3.911308 11.014295 2.193988 35 H 2.723912 5.314276 7.082703 9.199332 2.808058 36 H 4.011811 5.450750 6.766587 10.952946 2.749577 37 H 3.221142 6.383588 7.831416 10.052884 3.485283 38 H 3.783607 2.023952 4.125052 9.695293 1.926941 39 H 5.189713 3.555154 4.896719 11.385673 2.706321 40 H 7.566467 5.763455 5.183457 15.002352 4.704787 41 H 7.498227 5.181103 5.599309 13.839552 4.699082 42 H 6.377503 3.221550 2.147886 13.017222 3.914280 43 H 3.348119 7.279102 8.621769 7.725362 5.746809 44 H 7.233335 2.096517 2.143750 12.294134 4.891555 45 H 4.093863 8.312093 9.965492 5.620250 7.048618 46 H 2.435369 6.021851 8.175396 5.638784 4.817304 47 H 5.827339 9.777628 11.616668 3.482228 8.843054 48 H 4.826259 7.940643 10.142439 3.483926 7.210617 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889889 3.056800 0.000000 15 C 1.499975 2.873251 3.846982 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.845999 4.482390 17 C 3.535979 3.650482 1.392163 3.571555 4.870061 18 C 3.659461 4.392109 5.858624 4.258249 2.213720 19 C 4.437390 4.369081 2.443070 4.857123 5.814403 20 C 4.710035 4.805339 2.431540 4.633009 6.124469 21 C 4.792802 2.523592 3.431254 5.994657 5.373553 22 C 3.902226 4.469658 6.135490 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160253 6.495630 24 C 4.918050 5.531525 6.989425 5.287760 3.573275 25 C 5.581919 3.463282 3.999575 6.491100 6.155238 26 C 6.147020 6.637400 8.274606 6.576709 4.716043 27 C 5.189021 5.829625 7.006424 5.292698 4.106067 28 C 7.332582 7.778753 9.374328 7.634703 5.959443 29 C 6.546997 7.099604 8.271497 6.555885 5.487785 30 C 7.508753 7.985252 9.377577 7.629874 6.286345 31 C 8.880341 9.313657 10.674643 8.927689 7.694921 32 H 1.090598 2.804994 2.629303 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165105 2.622157 34 H 2.715321 1.085590 2.893385 4.194099 3.009565 35 H 2.152047 4.156552 3.521491 1.086941 2.716863 36 H 2.163905 4.222395 2.681848 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752824 3.734842 39 H 3.713654 3.897881 2.124422 3.553968 4.883447 40 H 5.155266 5.039739 3.415726 5.649819 6.464270 41 H 5.584780 5.718846 3.413953 5.321951 6.973251 42 H 4.943217 2.859524 3.755241 6.230421 5.512340 43 H 4.933971 5.326172 7.128820 5.814204 3.485580 44 H 6.436501 4.442904 4.781823 7.211749 7.010093 45 H 6.334672 6.778299 8.536352 6.903495 4.844100 46 H 4.532830 5.264353 6.169652 4.508784 3.696784 47 H 8.270932 8.662820 10.352200 8.616747 6.853837 48 H 7.006266 7.558051 8.525047 6.865009 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615371 6.742379 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407102 4.184584 6.827441 4.135673 4.806581 22 C 6.628386 7.217779 1.368491 7.981921 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882773 7.712201 1.466539 9.226661 9.080719 25 C 4.524154 4.141755 7.339671 5.119420 4.773081 26 C 9.087948 9.062169 2.503222 10.448882 10.429415 27 C 8.080622 7.490831 2.473507 9.369342 8.856320 28 C 10.278254 10.049337 3.768726 11.629362 11.426801 29 C 9.395727 8.652402 3.749720 10.665853 10.004945 30 C 10.421188 9.870815 4.258879 11.732909 11.239283 31 C 11.763422 11.084574 5.685850 13.059128 12.440960 32 H 2.761758 3.825387 4.306044 3.978371 4.790940 33 H 4.117379 4.453924 3.620402 5.440109 5.704635 34 H 2.948042 4.201842 4.640101 4.234936 5.203983 35 H 4.565091 3.785437 4.040204 5.581748 4.945740 36 H 3.392021 2.932276 5.317087 4.167090 3.785123 37 H 4.566458 4.565659 4.302530 5.519611 5.515046 38 H 3.951710 2.849639 4.889361 4.998423 4.158081 39 H 3.342594 1.079652 6.516061 3.859752 2.143161 40 H 2.146629 3.858968 8.634298 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347062 4.695049 7.056096 4.011894 5.209905 43 H 7.540482 8.249443 2.209884 8.885545 9.510644 44 H 5.392269 4.655806 8.078528 5.858972 5.169125 45 H 9.207784 9.451639 2.733431 10.575116 10.796480 46 H 7.322548 6.538672 2.658012 8.563322 7.889390 47 H 11.205108 11.073951 4.641720 12.566687 12.451503 48 H 9.735479 8.736752 4.614400 10.947513 10.051572 21 22 23 24 25 21 C 0.000000 22 C 6.789136 0.000000 23 C 4.762098 8.798594 0.000000 24 C 7.882243 2.532677 9.735017 0.000000 25 C 2.086167 7.653694 5.206244 8.108714 0.000000 26 C 8.907663 3.020789 11.032395 1.398810 9.207545 27 C 8.111571 3.764153 9.684039 1.398536 7.999649 28 C 9.985969 4.400316 12.127092 2.417286 10.082411 29 C 9.280405 4.943583 10.909308 2.417778 8.988265 30 C 10.159301 5.203887 12.076011 2.792551 9.986393 31 C 11.412349 6.607491 13.340256 4.219542 11.096561 32 H 4.768277 4.222755 4.825178 5.677405 5.909050 33 H 3.240019 3.777738 6.089207 4.646094 3.879408 34 H 2.643093 4.398643 5.188975 5.923336 4.126215 35 H 6.313822 4.841998 5.709851 4.819748 6.491900 36 H 5.974139 5.788546 4.302591 6.341003 6.424101 37 H 6.864551 4.693793 5.912117 5.331231 7.509908 38 H 3.744707 5.587978 5.046302 5.588230 3.223237 39 H 4.671399 7.182128 3.363702 7.315516 4.221513 40 H 4.585876 8.498541 2.156133 9.954785 5.815718 41 H 5.639058 9.353115 2.136565 9.739184 5.283298 42 H 1.077135 6.816062 4.893437 8.224501 3.142609 43 H 7.505031 1.076257 9.765652 2.938771 8.437272 44 H 3.126886 8.501770 5.732302 8.719298 1.077002 45 H 9.007656 2.723251 11.278545 2.156183 9.526592 46 H 7.524690 4.024162 8.780436 2.138874 7.309500 47 H 10.823536 5.059512 13.114782 3.397059 10.978018 48 H 9.645398 5.881636 11.057977 3.397750 9.138401 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799709 6.115555 8.060043 7.489735 8.366106 33 H 5.697486 4.984150 6.802446 6.215337 7.030239 34 H 6.919444 6.431247 8.153823 7.742851 8.521833 35 H 6.168268 4.571767 7.093153 5.752107 6.919105 36 H 7.648420 6.265806 8.688128 7.493873 8.624600 37 H 6.513115 5.466341 7.587188 6.705862 7.675088 38 H 6.888426 5.279174 7.749995 6.355894 7.521746 39 H 8.694026 6.916219 9.573255 7.985608 9.262340 40 H 11.120173 10.203276 12.349189 11.527141 12.540362 41 H 11.113080 9.382167 12.035768 10.451013 11.738712 42 H 9.184610 8.609316 10.342384 9.833665 10.642313 43 H 2.912380 4.307192 4.245361 5.305697 5.284010 44 H 9.820996 8.469959 10.594115 9.350018 10.381506 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347459 3.321926 0.000000 34 H 9.890992 2.564456 1.773120 0.000000 35 H 8.154578 3.051489 4.236480 4.682867 0.000000 36 H 9.893350 2.504637 4.716480 4.516010 1.771004 37 H 8.972735 2.479603 4.892108 4.822745 1.768409 38 H 8.692948 4.021730 2.539358 3.480365 3.449259 39 H 10.407877 4.271545 4.487456 4.651990 3.446747 40 H 13.893081 4.515337 6.118426 4.701977 6.465966 41 H 12.875881 5.759318 6.552774 6.205847 5.491409 42 H 11.941691 4.685880 3.632956 2.541507 6.705530 43 H 6.617418 5.156686 4.593954 5.158959 5.900074 44 H 11.403802 6.843409 4.766234 5.174156 7.101238 45 H 4.570839 6.836193 5.865028 6.895700 6.652790 46 H 4.586158 5.541061 4.535013 5.966387 3.686367 47 H 2.666694 8.938642 7.669729 8.971543 8.119379 48 H 2.667235 8.011642 6.728008 8.300486 5.950342 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930615 4.789797 0.000000 39 H 3.049350 4.601052 2.388796 0.000000 40 H 4.991456 6.190287 5.969477 4.938538 0.000000 41 H 4.431850 6.197465 4.713953 2.494736 4.285381 42 H 6.209053 6.989449 4.556527 5.338186 4.226664 43 H 6.830716 5.667192 6.563002 8.233762 9.336177 44 H 7.100965 8.264489 3.740773 4.579037 6.583829 45 H 7.983037 6.760874 7.384991 9.195112 11.159211 46 H 5.409477 4.816075 4.413038 5.909737 9.447331 47 H 9.682693 8.515727 8.761885 10.623755 13.249891 48 H 7.714770 7.085870 6.473791 7.966049 11.864715 41 42 43 44 45 41 H 0.000000 42 H 6.128444 0.000000 43 H 10.391949 7.462609 0.000000 44 H 5.479776 4.155135 9.288925 0.000000 45 H 11.553200 9.164766 2.250783 10.217482 0.000000 46 H 8.368607 8.082465 4.773566 7.752356 4.281213 47 H 13.082171 11.134989 4.694802 11.497460 2.449592 48 H 10.391739 10.284654 6.323477 9.390871 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897531 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1206657382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0808431601 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 807 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 807 237. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000609 -0.000003342 -0.000002114 2 9 0.000000383 -0.000003618 -0.000000944 3 9 0.000000185 -0.000000255 -0.000000797 4 8 -0.000000240 0.000001455 0.000000604 5 7 -0.000000501 -0.000001827 0.000002946 6 7 0.000000349 0.000000195 -0.000001344 7 7 -0.000001086 -0.000000215 0.000004032 8 7 -0.000001126 -0.000002269 0.000005101 9 7 -0.000000373 0.000005357 0.000000721 10 6 0.000000008 -0.000000361 -0.000000042 11 6 0.000000539 -0.000000667 -0.000001941 12 6 -0.000000251 -0.000001958 0.000001350 13 6 0.000000094 -0.000000318 -0.000000302 14 6 0.000000735 0.000001038 -0.000003241 15 6 0.000000458 -0.000001093 -0.000001780 16 6 0.000000318 -0.000001940 -0.000000670 17 6 -0.000000086 0.000001341 0.000000013 18 6 0.000000394 -0.000000542 -0.000001276 19 6 0.000000221 -0.000001982 -0.000000893 20 6 0.000000017 0.000001395 -0.000000140 21 6 -0.000000854 -0.000003142 0.000003674 22 6 0.000000534 -0.000002543 -0.000001718 23 6 0.000000185 -0.000000252 -0.000000675 24 6 0.000000159 0.000000632 -0.000000864 25 6 -0.000001215 -0.000000749 0.000005330 26 6 0.000000208 -0.000000002 -0.000000946 27 6 0.000000002 0.000002551 -0.000000396 28 6 0.000000047 0.000001160 -0.000000485 29 6 -0.000000150 0.000003787 -0.000000004 30 6 -0.000000098 0.000003090 -0.000000044 31 6 -0.000000297 0.000004310 0.000000406 32 1 0.000000692 -0.000001946 -0.000002529 33 1 -0.000000341 -0.000001693 0.000001679 34 1 -0.000000057 -0.000003346 0.000000800 35 1 0.000000565 0.000002296 -0.000002705 36 1 0.000000753 0.000001331 -0.000003389 37 1 0.000001096 0.000000741 -0.000004625 38 1 -0.000000507 0.000001449 0.000001944 39 1 -0.000000200 0.000002604 0.000000388 40 1 0.000000433 -0.000003266 -0.000001228 41 1 -0.000000122 0.000002684 0.000000072 42 1 -0.000000588 -0.000004502 0.000003152 43 1 0.000000540 -0.000003448 -0.000001647 44 1 -0.000001567 0.000000345 0.000006385 45 1 0.000000368 -0.000001487 -0.000001265 46 1 -0.000000031 0.000003093 -0.000000408 47 1 0.000000097 0.000000646 -0.000000527 48 1 -0.000000296 0.000005260 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006385 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000026 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -7.28D-12 DEPred=-1.72D-11 R= 4.22D-01 Trust test= 4.22D-01 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.20917743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49525 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 0.00000 0.00000 -0.00000 -0.00000 1.92979 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 -0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 -0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 -0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 -0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 -0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92432 0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 -0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 -0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A79 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A80 2.09160 -0.00000 0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 -0.00000 0.00000 -0.00000 -0.00000 0.00555 D2 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13680 0.00000 0.00000 -0.00000 -0.00000 3.13680 D5 -2.88293 -0.00000 0.00000 -0.00000 -0.00000 -2.88294 D6 -0.80604 0.00000 0.00000 -0.00000 -0.00000 -0.80604 D7 1.31713 0.00000 0.00000 -0.00000 -0.00000 1.31713 D8 3.02620 0.00000 0.00000 0.00000 0.00000 3.02620 D9 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D10 -1.01322 0.00000 0.00000 0.00000 0.00000 -1.01321 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0.00000 0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.844416D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573174 2.602389 2 9 0 -3.555966 -0.942257 1.735046 3 9 0 -6.925344 -0.954853 -1.503798 4 8 0 -0.782273 0.312677 -1.216039 5 7 0 -2.180275 1.986193 0.808039 6 7 0 1.562384 -1.045278 0.237840 7 7 0 -1.971440 2.726863 -0.301240 8 7 0 -3.793164 3.458436 0.801935 9 7 0 8.655576 0.780424 -1.744292 10 6 0 -1.502348 -0.185904 -0.116571 11 6 0 -0.864623 -1.548212 0.272388 12 6 0 -1.373796 0.812790 1.053171 13 6 0 -2.968285 -0.396085 -0.486351 14 6 0 -0.773472 -2.475656 -0.936042 15 6 0 0.490710 -1.367170 0.889008 16 6 0 -3.929219 -0.766695 0.446882 17 6 0 -3.407851 -0.222482 -1.795840 18 6 0 2.654874 -0.936546 1.066530 19 6 0 -5.260995 -0.960855 0.140629 20 6 0 -4.735429 -0.407297 -2.156520 21 6 0 -3.275404 2.425746 1.441469 22 6 0 2.395060 -1.185983 2.386774 23 6 0 -5.638980 -0.773568 -1.176842 24 6 0 3.951077 -0.572954 0.484813 25 6 0 -2.963675 3.596882 -0.256576 26 6 0 5.120251 -0.544681 1.252211 27 6 0 4.025839 -0.245095 -0.872693 28 6 0 6.330427 -0.196262 0.684976 29 6 0 5.231507 0.104022 -1.451124 30 6 0 6.392598 0.130816 -0.673645 31 6 0 7.641065 0.489392 -1.264455 32 1 0 -1.520558 -1.988217 1.024417 33 1 0 -0.330047 1.111106 1.134368 34 1 0 -1.696948 0.379135 1.994458 35 1 0 -0.096416 -2.052511 -1.673595 36 1 0 -1.753604 -2.609444 -1.390738 37 1 0 -0.395707 -3.450311 -0.632513 38 1 0 -1.018354 1.250856 -1.305929 39 1 0 -2.679195 0.058494 -2.541334 40 1 0 -5.972368 -1.243639 0.900848 41 1 0 -5.069651 -0.271754 -3.174079 42 1 0 -3.644154 1.973913 2.347058 43 1 0 3.069483 -1.163977 3.225224 44 1 0 -3.084418 4.355386 -1.011576 45 1 0 5.089823 -0.802507 2.301317 46 1 0 3.122184 -0.267631 -1.463134 47 1 0 7.229047 -0.178189 1.284238 48 1 0 5.281148 0.356874 -2.500323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720032 4.673647 0.000000 4 O 4.523469 4.239945 6.279073 0.000000 5 N 4.942815 3.365663 6.042352 2.975224 0.000000 6 N 2.557727 5.333829 8.665045 3.074935 4.849993 7 N 5.855499 4.485491 6.288270 2.842407 1.350076 8 N 7.009351 4.504782 5.882523 4.799321 2.183792 9 N 9.330047 12.813866 15.679097 9.464187 11.197497 10 C 3.789013 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122479 6.343442 2.384346 3.809184 12 C 3.545649 2.882188 6.362573 2.397776 1.444774 13 C 4.969487 2.361838 4.123801 2.411107 2.823411 14 C 3.953876 4.150698 6.362446 2.802369 4.992895 15 C 1.743993 4.155949 7.803421 2.978858 4.287861 16 C 5.207840 1.352592 3.580129 3.719357 3.281407 17 C 6.196307 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246717 9.919047 4.310993 5.655783 19 C 6.517453 2.334446 2.339708 4.849885 4.315248 20 C 7.349436 4.101414 2.349807 4.126779 4.587615 21 C 5.786422 3.392396 5.781446 4.212258 1.339309 22 C 1.710950 5.991565 10.102470 5.032066 5.786950 23 C 7.459576 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619393 11.063315 5.107038 6.651855 25 C 6.974161 4.992109 6.161873 4.057720 2.083613 26 C 4.695259 8.698732 12.363664 6.455007 7.739528 27 C 4.961883 8.047988 10.992291 4.852519 6.805833 28 C 6.066074 9.969951 13.456659 7.379931 8.786940 29 C 6.276552 9.405639 12.202992 6.021989 7.973763 30 C 6.749781 10.292093 13.387882 7.197641 8.895614 31 C 8.172932 11.679902 14.639788 8.425331 10.148614 32 H 2.789928 2.396228 6.055694 3.295273 4.034598 33 H 3.242038 3.870874 7.397706 2.523175 2.072585 34 H 3.183082 2.295499 6.430664 3.338914 2.055196 35 H 4.383787 4.981966 6.918666 2.504770 5.178041 36 H 4.821770 3.974738 5.431146 3.084281 5.112391 37 H 3.909444 4.677917 7.044332 3.827533 5.900461 38 H 5.133294 4.527333 6.308473 0.971594 2.521833 39 H 6.389698 4.478577 4.486996 2.327944 3.896568 40 H 6.934935 2.574046 2.602669 5.817251 4.982007 41 H 8.297132 5.180765 2.588447 4.749430 5.413325 42 H 5.647104 2.981004 5.845765 4.862688 2.124070 43 H 2.443400 6.794583 11.059112 6.061465 6.582273 44 H 7.928045 5.985927 6.572187 4.656735 3.121146 45 H 4.425354 8.665440 12.604219 6.935196 7.928496 46 H 4.888333 7.435130 10.071084 3.955072 6.193062 47 H 6.764522 10.821438 14.447254 8.406759 9.666781 48 H 7.096622 9.885376 12.317148 6.198098 8.323027 6 7 8 9 10 6 N 0.000000 7 N 5.196881 0.000000 8 N 7.020223 2.251859 0.000000 9 N 7.587846 10.899747 12.985612 0.000000 10 C 3.202610 2.956073 4.401444 10.332796 0.000000 11 C 2.478809 4.453130 5.824371 10.006184 1.553662 12 C 3.569080 2.419770 3.593870 10.412259 1.543442 13 C 4.633882 3.283408 4.146979 11.750775 1.526396 14 C 2.979966 5.376273 6.881319 10.008109 2.538849 15 C 1.294650 4.923412 6.453342 8.843724 2.525640 16 C 5.502636 4.074007 4.242206 12.867473 2.558222 17 C 5.432870 3.604961 4.521732 12.105153 2.540123 18 C 1.375531 6.057569 7.807884 6.845226 4.386990 19 C 6.824594 4.961420 4.703402 14.151181 3.846314 20 C 6.767749 4.572161 4.958246 13.449892 3.829258 21 C 6.074613 2.197277 1.320427 12.458107 3.520218 22 C 2.308910 6.449970 7.897876 7.754129 4.738848 23 C 7.344031 5.144953 5.023191 14.389969 4.310597 24 C 2.447436 6.825165 8.736471 5.378926 5.500119 25 C 6.502254 1.320401 1.351911 12.047935 4.057654 26 C 3.733359 7.962933 9.781445 4.820109 6.772083 27 C 2.818190 6.717623 8.812340 4.821393 5.579971 28 C 4.863641 8.856540 10.763717 3.501652 7.873688 29 C 4.199519 7.751386 9.888025 3.502529 6.870946 30 C 5.054203 8.765574 10.816660 2.586377 7.920910 31 C 6.446896 9.916366 11.992780 1.159385 9.239895 32 H 3.318488 4.918602 5.905951 10.903431 2.133194 33 H 3.005836 2.714004 4.196861 9.441263 2.149738 34 H 3.967103 3.295058 3.911307 11.014265 2.193988 35 H 2.723916 5.314273 7.082707 9.199341 2.808058 36 H 4.011814 5.450746 6.766593 10.952955 2.749577 37 H 3.221151 6.383585 7.831420 10.052904 3.485283 38 H 3.783604 2.023950 4.125054 9.695276 1.926941 39 H 5.189712 3.555156 4.896731 11.385670 2.706321 40 H 7.566466 5.763447 5.183457 15.002344 4.704787 41 H 7.498227 5.181102 5.599324 13.839552 4.699082 42 H 6.377488 3.221550 2.147887 13.017177 3.914283 43 H 3.348119 7.279114 8.621772 7.725362 5.746813 44 H 7.233325 2.096517 2.143750 12.294092 4.891554 45 H 4.093861 8.312111 9.965502 5.620250 7.048624 46 H 2.435370 6.021794 8.175337 5.638785 4.817282 47 H 5.827338 9.777630 11.616660 3.482228 8.843053 48 H 4.826259 7.940583 10.142373 3.483926 7.210596 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056803 0.000000 15 C 1.499975 2.873248 3.846981 2.481472 0.000000 16 C 3.167486 3.064726 1.389845 3.846006 4.482389 17 C 3.535977 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392099 5.858622 4.258251 2.213720 19 C 4.437391 4.369081 2.443070 4.857130 5.814403 20 C 4.710034 4.805340 2.431540 4.633010 6.124469 21 C 4.792804 2.523592 3.431260 5.994661 5.373550 22 C 3.902226 4.469660 6.135491 4.769062 2.429543 23 C 5.049240 5.067670 2.784220 5.160258 6.495629 24 C 4.918050 5.531509 6.989421 5.287765 3.573275 25 C 5.581919 3.463282 3.999576 6.491100 6.155238 26 C 6.147019 6.637394 8.274606 6.576708 4.716043 27 C 5.189021 5.829592 7.006414 5.292712 4.106067 28 C 7.332581 7.778741 9.374326 7.634705 5.959442 29 C 6.546997 7.099569 8.271486 6.555899 5.487785 30 C 7.508752 7.985227 9.377571 7.629882 6.286344 31 C 8.880340 9.313630 10.674635 8.927698 7.694921 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165103 2.622154 34 H 2.715320 1.085590 2.893386 4.194099 3.009559 35 H 2.152047 4.156550 3.521496 1.086941 2.716863 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217063 2.425612 2.680737 3.752822 3.734846 39 H 3.713651 3.897883 2.124422 3.553964 4.883447 40 H 5.155268 5.039738 3.415726 5.649827 6.464269 41 H 5.584777 5.718848 3.413953 5.321950 6.973251 42 H 4.943219 2.859524 3.755249 6.230427 5.512335 43 H 4.933971 5.326176 7.128822 5.814201 3.485580 44 H 6.436500 4.442904 4.781822 7.211749 7.010093 45 H 6.334671 6.778305 8.536356 6.903487 4.844099 46 H 4.532830 5.264308 6.169637 4.508806 3.696784 47 H 8.270931 8.662814 10.352200 8.616746 6.853836 48 H 7.006267 7.558006 8.525032 6.865029 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742380 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407104 4.184594 6.827429 4.135677 4.806592 22 C 6.628384 7.217781 1.368491 7.981919 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882768 7.712200 1.466539 9.226657 9.080719 25 C 4.524151 4.141759 7.339664 5.119416 4.773086 26 C 9.087945 9.062172 2.503222 10.448880 10.429417 27 C 8.080612 7.490825 2.473507 9.369335 8.856316 28 C 10.278250 10.049338 3.768726 11.629359 11.426802 29 C 9.395716 8.652395 3.749720 10.665845 10.004941 30 C 10.421180 9.870812 4.258879 11.732903 11.239282 31 C 11.763413 11.084570 5.685850 13.059121 12.440958 32 H 2.761758 3.825382 4.306044 3.978370 4.790936 33 H 4.117379 4.453926 3.620391 5.440109 5.704636 34 H 2.948042 4.201844 4.640089 4.234937 5.203985 35 H 4.565099 3.785440 4.040205 5.581756 4.945745 36 H 3.392030 2.932274 5.317088 4.167100 3.785123 37 H 4.566464 4.565657 4.302535 5.519617 5.515045 38 H 3.951708 2.849638 4.889364 4.998420 4.158079 39 H 3.342594 1.079652 6.516063 3.859752 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347068 4.695060 7.056081 4.011903 5.209919 43 H 7.540480 8.249446 2.209884 8.885542 9.510646 44 H 5.392264 4.655809 8.078524 5.858966 5.169128 45 H 9.207786 9.451644 2.733430 10.575116 10.796484 46 H 7.322534 6.538661 2.658011 8.563312 7.889383 47 H 11.205106 11.073954 4.641720 12.566685 12.451506 48 H 9.735465 8.736742 4.614400 10.947503 10.051565 21 22 23 24 25 21 C 0.000000 22 C 6.789135 0.000000 23 C 4.762106 8.798593 0.000000 24 C 7.882222 2.532677 9.735016 0.000000 25 C 2.086167 7.653701 5.206244 8.108698 0.000000 26 C 8.907653 3.020790 11.032395 1.398810 9.207543 27 C 8.111529 3.764152 9.684034 1.398536 7.999607 28 C 9.985951 4.400316 12.127092 2.417286 10.082401 29 C 9.280358 4.943582 10.909303 2.417778 8.988216 30 C 10.159265 5.203886 12.076008 2.792551 9.986361 31 C 11.412309 6.607490 13.340253 4.219541 11.096523 32 H 4.768279 4.222755 4.825175 5.677405 5.909050 33 H 3.240018 3.777743 6.089208 4.646074 3.879408 34 H 2.643092 4.398640 5.188977 5.923317 4.126215 35 H 6.313825 4.841995 5.709858 4.819752 6.491900 36 H 5.974145 5.788545 4.302597 6.341006 6.424102 37 H 6.864554 4.693789 5.912120 5.331241 7.509908 38 H 3.744708 5.587989 5.046300 5.588226 3.223237 39 H 4.671410 7.182133 3.363702 7.315517 4.221521 40 H 4.585877 8.498537 2.156133 9.954780 5.815712 41 H 5.639071 9.353117 2.136565 9.739186 5.283305 42 H 1.077135 6.816056 4.893450 8.224477 3.142609 43 H 7.505031 1.076257 9.765651 2.938771 8.437282 44 H 3.126887 8.501779 5.732300 8.719284 1.077002 45 H 9.007662 2.723253 11.278547 2.156183 9.526609 46 H 7.524635 4.024161 8.780429 2.138874 7.309441 47 H 10.823525 5.059513 13.114782 3.397059 10.978017 48 H 9.645338 5.881635 11.057970 3.397750 9.138335 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060043 7.489736 8.366107 33 H 5.697479 4.984107 6.802433 6.215294 7.030209 34 H 6.919435 6.431215 8.153808 7.742817 8.521807 35 H 6.168266 4.571781 7.093154 5.752121 6.919112 36 H 7.648419 6.265818 8.688129 7.493885 8.624607 37 H 6.513115 5.466366 7.587192 6.705888 7.675105 38 H 6.888433 5.279152 7.749996 6.355869 7.521733 39 H 8.694030 6.916214 9.573258 7.985602 9.262338 40 H 11.120170 10.203268 12.349185 11.527132 12.540356 41 H 11.113084 9.382165 12.035771 10.451011 11.738713 42 H 9.184596 8.609274 10.342362 9.833618 10.642276 43 H 2.912381 4.307191 4.245362 5.305695 5.284010 44 H 9.820998 8.469916 10.594108 9.349969 10.381475 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347425 3.321928 0.000000 34 H 9.890964 2.564459 1.773120 0.000000 35 H 8.154586 3.051489 4.236475 4.682865 0.000000 36 H 9.893358 2.504637 4.716478 4.516012 1.771004 37 H 8.972754 2.479602 4.892106 4.822745 1.768409 38 H 8.692933 4.021730 2.539359 3.480365 3.449258 39 H 10.407875 4.271539 4.487457 4.651992 3.446747 40 H 13.893073 4.515338 6.118426 4.701977 6.465976 41 H 12.875881 5.759312 6.552775 6.205849 5.491413 42 H 11.941650 4.685884 3.632954 2.541506 6.705534 43 H 6.617417 5.156685 4.593962 5.158958 5.900071 44 H 11.403765 6.843408 4.766235 5.174156 7.101238 45 H 4.570839 6.836191 5.865038 6.895701 6.652782 46 H 4.586158 5.541063 4.534957 5.966346 3.686391 47 H 2.666694 8.938641 7.669723 8.971534 8.119376 48 H 2.667234 8.011645 6.727954 8.300445 5.950362 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930610 4.789796 0.000000 39 H 3.049341 4.601046 2.388796 0.000000 40 H 4.991469 6.190294 5.969474 4.938538 0.000000 41 H 4.431847 6.197462 4.713951 2.494736 4.285381 42 H 6.209063 6.989453 4.556528 5.338197 4.226670 43 H 6.830714 5.667186 6.563016 8.233767 9.336173 44 H 7.100964 8.264488 3.740772 4.579045 6.583821 45 H 7.983031 6.760862 7.385008 9.195119 11.159210 46 H 5.409495 4.816112 4.413000 5.909727 9.447321 47 H 9.682692 8.515726 8.761892 10.623760 13.249888 48 H 7.714788 7.085905 6.473755 7.966039 11.864705 41 42 43 44 45 41 H 0.000000 42 H 6.128460 0.000000 43 H 10.391951 7.462604 0.000000 44 H 5.479781 4.155135 9.288937 0.000000 45 H 11.553206 9.164767 2.250786 10.217502 0.000000 46 H 8.368602 8.082414 4.773564 7.752297 4.281213 47 H 13.082176 11.134974 4.694804 11.497463 2.449593 48 H 10.391735 10.284597 6.323475 9.390803 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897526 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1210582197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0812356455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1294 810. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000671 -0.000003389 -0.000002066 2 9 0.000000435 -0.000003628 -0.000000979 3 9 0.000000183 -0.000000256 -0.000000815 4 8 -0.000000196 0.000001362 0.000000607 5 7 -0.000000809 -0.000001827 0.000003132 6 7 0.000000267 0.000000152 -0.000001415 7 7 -0.000000844 -0.000000148 0.000004053 8 7 -0.000001230 -0.000002566 0.000005153 9 7 -0.000000357 0.000005313 0.000000711 10 6 0.000000000 -0.000000396 -0.000000033 11 6 0.000000511 -0.000000671 -0.000001969 12 6 -0.000000262 -0.000002027 0.000001268 13 6 0.000000091 -0.000000356 -0.000000185 14 6 0.000000749 0.000001078 -0.000003229 15 6 0.000000495 -0.000001035 -0.000001823 16 6 0.000000263 -0.000001929 -0.000000762 17 6 -0.000000052 0.000001351 0.000000027 18 6 0.000000371 -0.000000606 -0.000001325 19 6 0.000000242 -0.000001986 -0.000000965 20 6 -0.000000046 0.000001404 -0.000000161 21 6 -0.000000740 -0.000003002 0.000003659 22 6 0.000000429 -0.000002468 -0.000001587 23 6 0.000000216 -0.000000289 -0.000000494 24 6 0.000000144 0.000000660 -0.000000938 25 6 -0.000001253 -0.000000628 0.000005322 26 6 0.000000302 0.000000019 -0.000000892 27 6 0.000000027 0.000002565 -0.000000436 28 6 0.000000117 0.000001260 -0.000000738 29 6 0.000000062 0.000003766 0.000000097 30 6 -0.000000032 0.000003082 -0.000000076 31 6 -0.000000560 0.000004292 0.000000536 32 1 0.000000693 -0.000001933 -0.000002536 33 1 -0.000000328 -0.000001698 0.000001677 34 1 -0.000000063 -0.000003311 0.000000802 35 1 0.000000554 0.000002281 -0.000002689 36 1 0.000000746 0.000001330 -0.000003394 37 1 0.000001097 0.000000737 -0.000004626 38 1 -0.000000504 0.000001516 0.000001927 39 1 -0.000000189 0.000002629 0.000000362 40 1 0.000000463 -0.000003269 -0.000001262 41 1 -0.000000122 0.000002700 0.000000052 42 1 -0.000000544 -0.000004457 0.000003056 43 1 0.000000538 -0.000003438 -0.000001629 44 1 -0.000001564 0.000000365 0.000006362 45 1 0.000000350 -0.000001468 -0.000001228 46 1 -0.000000063 0.000003053 -0.000000411 47 1 0.000000051 0.000000660 -0.000000518 48 1 -0.000000314 0.000005207 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006362 RMS 0.000001916 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 0.000000054 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 1.91D-11 DEPred=-4.84D-12 R=-3.94D+00 Trust test=-3.94D+00 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-5.77677652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49525 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.968905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573125 2.602392 2 9 0 -3.555970 -0.942305 1.735030 3 9 0 -6.925330 -0.954869 -1.503834 4 8 0 -0.782271 0.312713 -1.216013 5 7 0 -2.180306 1.986192 0.808074 6 7 0 1.562392 -1.045272 0.237836 7 7 0 -1.971455 2.726887 -0.301186 8 7 0 -3.793220 3.458408 0.801956 9 7 0 8.655602 0.780335 -1.744321 10 6 0 -1.502352 -0.185889 -0.116557 11 6 0 -0.864616 -1.548196 0.272388 12 6 0 -1.373820 0.812792 1.053199 13 6 0 -2.968284 -0.396077 -0.486352 14 6 0 -0.773461 -2.475626 -0.936051 15 6 0 0.490716 -1.367149 0.889007 16 6 0 -3.929218 -0.766720 0.446868 17 6 0 -3.407844 -0.222449 -1.795839 18 6 0 2.654881 -0.936526 1.066526 19 6 0 -5.260991 -0.960889 0.140602 20 6 0 -4.735418 -0.407270 -2.156530 21 6 0 -3.275458 2.425716 1.441485 22 6 0 2.395062 -1.185937 2.386774 23 6 0 -5.638970 -0.773575 -1.176866 24 6 0 3.951087 -0.572952 0.484805 25 6 0 -2.963706 3.596888 -0.256531 26 6 0 5.120251 -0.544617 1.252217 27 6 0 4.025865 -0.245177 -0.872721 28 6 0 6.330431 -0.196221 0.684976 29 6 0 5.231537 0.103917 -1.451156 30 6 0 6.392617 0.130772 -0.673664 31 6 0 7.641088 0.489324 -1.264479 32 1 0 -1.520547 -1.988212 1.024414 33 1 0 -0.330075 1.111116 1.134410 34 1 0 -1.696978 0.379123 1.994478 35 1 0 -0.096412 -2.052469 -1.673603 36 1 0 -1.753594 -2.609420 -1.390744 37 1 0 -0.395685 -3.450281 -0.632533 38 1 0 -1.018351 1.250894 -1.305887 39 1 0 -2.679187 0.058552 -2.541322 40 1 0 -5.972364 -1.243699 0.900811 41 1 0 -5.069636 -0.271708 -3.174088 42 1 0 -3.644222 1.973862 2.347057 43 1 0 3.069484 -1.163921 3.225226 44 1 0 -3.084443 4.355404 -1.011520 45 1 0 5.089811 -0.802374 2.301340 46 1 0 3.122218 -0.267759 -1.463172 47 1 0 7.229042 -0.178099 1.284250 48 1 0 5.281189 0.356703 -2.500371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430253 0.000000 3 F 8.720036 4.673648 0.000000 4 O 4.523444 4.239945 6.279074 0.000000 5 N 4.942786 3.365679 6.042352 2.975224 0.000000 6 N 2.557727 5.333838 8.665045 3.074939 4.850024 7 N 5.855463 4.485514 6.288288 2.842411 1.350076 8 N 7.009329 4.504796 5.882499 4.799312 2.183792 9 N 9.330047 12.813894 15.679101 9.464208 11.197576 10 C 3.788996 2.866687 5.650182 1.405675 2.456115 11 C 2.830615 3.122469 6.343441 2.384345 3.809186 12 C 3.545621 2.882194 6.362570 2.397776 1.444774 13 C 4.969480 2.361838 4.123801 2.411107 2.823412 14 C 3.953889 4.150675 6.362434 2.802373 4.992896 15 C 1.743993 4.155950 7.803422 2.978849 4.287867 16 C 5.207838 1.352592 3.580129 3.719358 3.281416 17 C 6.196302 3.606545 3.604776 2.741574 3.628403 18 C 2.534033 6.246727 9.919049 4.310986 5.655803 19 C 6.517454 2.334446 2.339708 4.849886 4.315255 20 C 7.349435 4.101414 2.349807 4.126780 4.587607 21 C 5.786403 3.392407 5.781421 4.212251 1.339309 22 C 1.710950 5.991571 10.102472 5.032045 5.786941 23 C 7.459578 3.584201 1.339588 4.976854 4.849604 24 C 3.972344 7.619409 11.063317 5.107041 6.651894 25 C 6.974129 4.992131 6.161876 4.057717 2.083613 26 C 4.695259 8.698740 12.363662 6.454994 7.739534 27 C 4.961885 8.048017 10.992299 4.852553 6.805926 28 C 6.066074 9.969964 13.456658 7.379926 8.786963 29 C 6.276554 9.405671 12.203000 6.022025 7.973863 30 C 6.749782 10.292117 13.387886 7.197657 8.895680 31 C 8.172933 11.679929 14.639792 8.425350 10.148688 32 H 2.789932 2.396215 6.055701 3.295273 4.034597 33 H 3.241998 3.870877 7.397704 2.523176 2.072585 34 H 3.183066 2.295504 6.430660 3.338914 2.055196 35 H 4.383798 4.981946 6.918646 2.504771 5.178041 36 H 4.821780 3.974707 5.431131 3.084292 5.112390 37 H 3.909467 4.677895 7.044325 3.827534 5.900462 38 H 5.133258 4.527341 6.308484 0.971594 2.521832 39 H 6.389691 4.478577 4.486996 2.327946 3.896554 40 H 6.934938 2.574046 2.602670 5.817252 4.982018 41 H 8.297132 5.180765 2.588447 4.749432 5.413313 42 H 5.647095 2.981006 5.845725 4.862679 2.124070 43 H 2.443399 6.794589 11.059115 6.061441 6.582259 44 H 7.928010 5.985950 6.572197 4.656733 3.121146 45 H 4.425354 8.665439 12.604214 6.935167 7.928464 46 H 4.888336 7.435167 10.071097 3.955133 6.193191 47 H 6.764521 10.821447 14.447250 8.406745 9.666785 48 H 7.096624 9.885415 12.317159 6.198150 8.323157 6 7 8 9 10 6 N 0.000000 7 N 5.196903 0.000000 8 N 7.020252 2.251859 0.000000 9 N 7.587847 10.899819 12.985714 0.000000 10 C 3.202622 2.956080 4.401436 10.332823 0.000000 11 C 2.478809 4.453135 5.824366 10.006185 1.553662 12 C 3.569112 2.419770 3.593870 10.412324 1.543442 13 C 4.633888 3.283422 4.146964 11.750794 1.526396 14 C 2.979955 5.376280 6.881306 10.008088 2.538848 15 C 1.294650 4.923411 6.453346 8.843725 2.525639 16 C 5.502642 4.074029 4.242203 12.867494 2.558221 17 C 5.432874 3.604966 4.521698 12.105163 2.540123 18 C 1.375531 6.057575 7.807909 6.845227 4.386995 19 C 6.824597 4.961443 4.703395 14.151197 3.846313 20 C 6.767750 4.572169 4.958209 13.449897 3.829258 21 C 6.074646 2.197278 1.320427 12.458204 3.520211 22 C 2.308909 6.449946 7.897875 7.754130 4.738840 23 C 7.344033 5.144970 5.023167 14.389977 4.310596 24 C 2.447436 6.825191 8.736517 5.378927 5.500132 25 C 6.502277 1.320401 1.351911 12.048021 4.057653 26 C 3.733361 7.962920 9.781457 4.820108 6.772082 27 C 2.818189 6.717713 8.812443 4.821393 5.580007 28 C 4.863643 8.856545 10.763749 3.501652 7.873693 29 C 4.199519 7.751484 9.888142 3.502529 6.870982 30 C 5.054204 8.765629 10.816740 2.586376 7.920932 31 C 6.446897 9.916431 11.992873 1.159385 9.239920 32 H 3.318487 4.918607 5.905946 10.903429 2.133194 33 H 3.005875 2.713997 4.196865 9.441340 2.149738 34 H 3.967137 3.295058 3.911309 11.014331 2.193989 35 H 2.723908 5.314278 7.082692 9.199323 2.808056 36 H 4.011807 5.450759 6.766575 10.952936 2.749578 37 H 3.221129 6.383592 7.831409 10.052859 3.485283 38 H 3.783608 2.023954 4.125047 9.695309 1.926942 39 H 5.189715 3.555152 4.896692 11.385677 2.706322 40 H 7.566469 5.763473 5.183459 15.002361 4.704786 41 H 7.498228 5.181106 5.599279 13.839552 4.699082 42 H 6.377524 3.221551 2.147886 13.017279 3.914272 43 H 3.348119 7.279082 8.621767 7.725364 5.746803 44 H 7.233344 2.096517 2.143750 12.294177 4.891555 45 H 4.093865 8.312057 9.965473 5.620249 7.048609 46 H 2.435367 6.021929 8.175476 5.638784 4.817335 47 H 5.827340 9.777612 11.616671 3.482228 8.843051 48 H 4.826258 7.940720 10.142526 3.483926 7.210645 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526027 3.889889 3.056796 0.000000 15 C 1.499975 2.873255 3.846982 2.481472 0.000000 16 C 3.167480 3.064727 1.389845 3.845988 4.482390 17 C 3.535983 3.650478 1.392163 3.571557 4.870062 18 C 3.659461 4.392120 5.858626 4.258248 2.213721 19 C 4.437387 4.369081 2.443070 4.857112 5.814404 20 C 4.710038 4.805335 2.431539 4.633009 6.124470 21 C 4.792799 2.523592 3.431243 5.994650 5.373558 22 C 3.902226 4.469655 6.135488 4.769068 2.429543 23 C 5.049240 5.067667 2.784220 5.160247 6.495630 24 C 4.918050 5.531545 6.989429 5.287755 3.573275 25 C 5.581919 3.463282 3.999576 6.491098 6.155238 26 C 6.147021 6.637404 8.274604 6.576713 4.716044 27 C 5.189021 5.829671 7.006437 5.292679 4.106067 28 C 7.332583 7.778765 9.374329 7.634704 5.959444 29 C 6.546997 7.099651 8.271511 6.555866 5.487785 30 C 7.508753 7.985283 9.377585 7.629864 6.286345 31 C 8.880341 9.313691 10.674652 8.927678 7.694921 32 H 1.090598 2.804992 2.629306 2.153864 2.109321 33 H 2.846183 1.088576 3.443639 4.165108 2.622159 34 H 2.715323 1.085590 2.893384 4.194100 3.009573 35 H 2.152047 4.156553 3.521483 1.086941 2.716865 36 H 2.163905 4.222395 2.681843 1.088718 3.431826 37 H 2.157940 4.687454 3.995972 1.088480 2.727679 38 H 3.217062 2.425609 2.680744 3.752826 3.734835 39 H 3.713660 3.897877 2.124422 3.553977 4.883449 40 H 5.155261 5.039740 3.415726 5.649805 6.464269 41 H 5.584783 5.718841 3.413953 5.321953 6.973252 42 H 4.943213 2.859524 3.755225 6.230410 5.512347 43 H 4.933971 5.326166 7.128817 5.814208 3.485579 44 H 6.436501 4.442904 4.781827 7.211748 7.010091 45 H 6.334675 6.778285 8.536345 6.903509 4.844102 46 H 4.532829 5.264416 6.169672 4.508753 3.696784 47 H 8.270933 8.662822 10.352198 8.616753 6.853838 48 H 7.006265 7.558110 8.525066 6.864982 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615374 6.742379 0.000000 19 C 1.380260 2.780153 7.969878 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407098 4.184563 6.827458 4.135666 4.806559 22 C 6.628386 7.217776 1.368491 7.981923 8.490682 23 C 2.357925 2.380082 8.593447 1.383357 1.382146 24 C 7.882778 7.712202 1.466539 9.226665 9.080719 25 C 4.524164 4.141746 7.339676 5.119430 4.773074 26 C 9.087949 9.062166 2.503223 10.448883 10.429412 27 C 8.080635 7.490841 2.473507 9.369352 8.856326 28 C 10.278257 10.049335 3.768727 11.629365 11.426798 29 C 9.395740 8.652412 3.749721 10.665864 10.004951 30 C 10.421197 9.870819 4.258879 11.732916 11.239285 31 C 11.763432 11.084578 5.685850 13.059135 12.440962 32 H 2.761757 3.825394 4.306044 3.978371 4.790948 33 H 4.117380 4.453922 3.620415 5.440110 5.704633 34 H 2.948042 4.201839 4.640118 4.234935 5.203979 35 H 4.565079 3.785432 4.040204 5.581734 4.945732 36 H 3.392006 2.932282 5.317086 4.167075 3.785124 37 H 4.566449 4.565663 4.302525 5.519603 5.515049 38 H 3.951717 2.849644 4.889354 4.998431 4.158087 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634302 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347048 4.695023 7.056119 4.011876 5.209875 43 H 7.540482 8.249439 2.209885 8.885547 9.510642 44 H 5.392281 4.655800 8.078529 5.858986 5.169122 45 H 9.207781 9.451631 2.733431 10.575113 10.796473 46 H 7.322566 6.538688 2.658012 8.563336 7.889401 47 H 11.205108 11.073945 4.641720 12.566687 12.451497 48 H 9.735497 8.736766 4.614400 10.947527 10.051582 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762081 8.798594 0.000000 24 C 7.882272 2.532677 9.735019 0.000000 25 C 2.086167 7.653684 5.206246 8.108731 0.000000 26 C 8.907673 3.020789 11.032393 1.398810 9.207538 27 C 8.111630 3.764154 9.684046 1.398536 7.999703 28 C 9.985989 4.400316 12.127092 2.417286 10.082415 29 C 9.280468 4.943584 10.909315 2.417778 8.988325 30 C 10.159345 5.203887 12.076015 2.792551 9.986428 31 C 11.412398 6.607491 13.340260 4.219542 11.096602 32 H 4.768273 4.222756 4.825183 5.677404 5.909050 33 H 3.240023 3.777730 6.089206 4.646119 3.879406 34 H 2.643094 4.398648 5.188973 5.923360 4.126216 35 H 6.313814 4.842003 5.709839 4.819745 6.491895 36 H 5.974127 5.788549 4.302583 6.340999 6.424101 37 H 6.864546 4.693798 5.912114 5.331218 7.509906 38 H 3.744702 5.587959 5.046310 5.588229 3.223235 39 H 4.671377 7.182124 3.363702 7.315516 4.221497 40 H 4.585874 8.498544 2.156134 9.954790 5.815733 41 H 5.639032 9.353113 2.136565 9.739183 5.283286 42 H 1.077135 6.816074 4.893410 8.224535 3.142609 43 H 7.505033 1.076257 9.765652 2.938771 8.437258 44 H 3.126886 8.501756 5.732309 8.719310 1.077002 45 H 9.007644 2.723250 11.278541 2.156183 9.526560 46 H 7.524766 4.024164 8.780447 2.138874 7.309579 47 H 10.823544 5.059512 13.114779 3.397059 10.978008 48 H 9.645478 5.881637 11.057987 3.397750 9.138485 26 27 28 29 30 26 C 0.000000 27 C 2.408880 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447309 1.426991 32 H 6.799710 6.115552 8.060044 7.489733 8.366105 33 H 5.697489 4.984206 6.802460 6.215394 7.030276 34 H 6.919455 6.431291 8.153840 7.742897 8.521866 35 H 6.168275 4.571749 7.093156 5.752089 6.919098 36 H 7.648424 6.265791 8.688130 7.493857 8.624593 37 H 6.513118 5.466304 7.587184 6.705825 7.675068 38 H 6.888410 5.279202 7.749985 6.355923 7.521756 39 H 8.694020 6.916228 9.573251 7.985617 9.262342 40 H 11.120176 10.203286 12.349192 11.527151 12.540370 41 H 11.113076 9.382171 12.035763 10.451017 11.738711 42 H 9.184629 8.609375 10.342412 9.833729 10.642362 43 H 2.912378 4.307194 4.245361 5.305699 5.284012 44 H 9.820984 8.470011 10.594114 9.350077 10.381538 45 H 1.080751 3.393686 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861643 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862666 2.141808 3.398980 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762826 0.000000 33 H 8.347498 3.321922 0.000000 34 H 9.891027 2.564455 1.773120 0.000000 35 H 8.154570 3.051489 4.236485 4.682869 0.000000 36 H 9.893341 2.504636 4.716482 4.516007 1.771004 37 H 8.972712 2.479604 4.892110 4.822746 1.768408 38 H 8.692962 4.021730 2.539353 3.480363 3.449259 39 H 10.407880 4.271554 4.487452 4.651987 3.446748 40 H 13.893089 4.515335 6.118427 4.701977 6.465951 41 H 12.875880 5.759327 6.552770 6.205842 5.491404 42 H 11.941745 4.685874 3.632963 2.541509 6.705520 43 H 6.617419 5.156686 4.593942 5.158961 5.900080 44 H 11.403841 6.843410 4.766232 5.174157 7.101233 45 H 4.570838 6.836197 5.865009 6.895694 6.652805 46 H 4.586157 5.541057 4.535092 5.966444 3.686333 47 H 2.666694 8.938643 7.669731 8.971552 8.119387 48 H 2.667234 8.011639 6.728079 8.300541 5.950315 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930624 4.789798 0.000000 39 H 3.049365 4.601062 2.388798 0.000000 40 H 4.991437 6.190274 5.969486 4.938538 0.000000 41 H 4.431856 6.197471 4.713958 2.494736 4.285381 42 H 6.209034 6.989440 4.556521 5.338161 4.226650 43 H 6.830719 5.667199 6.562980 8.233756 9.336181 44 H 7.100968 8.264488 3.740771 4.579024 6.583848 45 H 7.983050 6.760894 7.384960 9.195102 11.159210 46 H 5.409451 4.816020 4.413089 5.909754 9.447343 47 H 9.682699 8.515732 8.761867 10.623748 13.249892 48 H 7.714747 7.085820 6.473837 7.966063 11.864728 41 42 43 44 45 41 H 0.000000 42 H 6.128412 0.000000 43 H 10.391946 7.462621 0.000000 44 H 5.479767 4.155134 9.288907 0.000000 45 H 11.553193 9.164765 2.250779 10.217443 0.000000 46 H 8.368615 8.082538 4.773570 7.752436 4.281213 47 H 13.082164 11.135006 4.694801 11.497443 2.449592 48 H 10.391746 10.284733 6.323480 9.390958 4.943329 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475255 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897536 0.0621762 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1202721568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0804495704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3003 2432. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2797 2599. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000592 -0.000003276 -0.000002110 2 9 0.000000269 -0.000003588 -0.000000954 3 9 0.000000255 -0.000000241 -0.000000755 4 8 -0.000000273 0.000001535 0.000000655 5 7 -0.000000396 -0.000001873 0.000002834 6 7 0.000000412 0.000000269 -0.000001405 7 7 -0.000001194 -0.000000480 0.000004001 8 7 -0.000000971 -0.000002126 0.000005224 9 7 -0.000000408 0.000005389 0.000000749 10 6 0.000000057 -0.000000241 -0.000000041 11 6 0.000000497 -0.000000701 -0.000001911 12 6 -0.000000198 -0.000001729 0.000001484 13 6 0.000000044 -0.000000281 -0.000000342 14 6 0.000000734 0.000000941 -0.000003300 15 6 0.000000466 -0.000001155 -0.000001720 16 6 0.000000199 -0.000001976 -0.000000594 17 6 -0.000000068 0.000001329 0.000000022 18 6 0.000000267 -0.000000550 -0.000001257 19 6 0.000000416 -0.000001948 -0.000000790 20 6 0.000000020 0.000001371 -0.000000140 21 6 -0.000000894 -0.000003355 0.000003722 22 6 0.000000615 -0.000002608 -0.000001694 23 6 0.000000061 -0.000000252 -0.000000797 24 6 0.000000254 0.000000656 -0.000000785 25 6 -0.000001265 -0.000000661 0.000005232 26 6 0.000000179 -0.000000053 -0.000000895 27 6 -0.000000019 0.000002588 -0.000000519 28 6 -0.000000004 0.000001102 -0.000000251 29 6 -0.000000351 0.000003780 -0.000000084 30 6 -0.000000106 0.000003139 -0.000000056 31 6 -0.000000124 0.000004282 0.000000292 32 1 0.000000710 -0.000001945 -0.000002538 33 1 -0.000000361 -0.000001672 0.000001753 34 1 -0.000000032 -0.000003403 0.000000686 35 1 0.000000581 0.000002301 -0.000002731 36 1 0.000000810 0.000001345 -0.000003354 37 1 0.000001087 0.000000755 -0.000004631 38 1 -0.000000567 0.000001384 0.000001939 39 1 -0.000000200 0.000002619 0.000000395 40 1 0.000000402 -0.000003267 -0.000001231 41 1 -0.000000128 0.000002686 0.000000040 42 1 -0.000000605 -0.000004544 0.000003104 43 1 0.000000549 -0.000003457 -0.000001682 44 1 -0.000001553 0.000000375 0.000006339 45 1 0.000000376 -0.000001496 -0.000001294 46 1 0.000000020 0.000003107 -0.000000398 47 1 0.000000138 0.000000637 -0.000000499 48 1 -0.000000295 0.000005285 0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006339 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000072 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= -1.82D-12 DEPred=-2.97D-11 R= 6.13D-02 Trust test= 6.13D-02 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-9.25057778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Quartic linear search produced a step of -0.46324. Iteration 1 RMS(Cart)= 0.00002348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 -0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 -0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 0.00000 -0.00000 2.19092 R16 2.93600 0.00000 -0.00000 0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 -0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 -0.00000 0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 -0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 -0.00000 0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 -0.00000 0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 -0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 -0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 -0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 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1.92432 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 -0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 -0.00000 0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 -0.00000 0.00000 2.08360 A62 2.13212 -0.00000 -0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 -0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 -0.00000 0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 -0.00000 0.00000 2.07498 A66 2.00433 -0.00000 -0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 0.00000 -0.00000 0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 0.00000 -0.00000 0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 -0.00000 0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 -0.00000 0.00000 2.07546 A72 2.10843 -0.00000 -0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 -0.00000 0.00000 -0.00000 2.07280 A74 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 -0.00000 0.00000 -0.00000 2.09072 A76 2.10047 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-3.13018 D28 -0.00812 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D29 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D30 -0.91865 0.00000 0.00001 0.00000 0.00001 -0.91864 D31 1.23422 0.00000 0.00001 0.00000 0.00001 1.23423 D32 -2.99909 0.00000 0.00001 0.00000 0.00001 -2.99909 D33 -2.97988 0.00000 0.00001 0.00000 0.00001 -2.97988 D34 -0.82701 0.00000 0.00001 0.00000 0.00001 -0.82701 D35 1.22286 0.00000 0.00001 0.00000 0.00001 1.22286 D36 1.17619 0.00000 0.00000 0.00000 0.00001 1.17620 D37 -2.95412 -0.00000 0.00001 0.00000 0.00001 -2.95412 D38 -0.90425 0.00000 0.00000 0.00000 0.00001 -0.90425 D39 1.28842 -0.00000 0.00000 -0.00000 0.00000 1.28842 D40 -0.79379 0.00000 0.00000 0.00000 0.00000 -0.79379 D41 -2.89761 -0.00000 0.00000 -0.00000 0.00000 -2.89761 D42 -2.94919 -0.00000 0.00000 -0.00000 0.00000 -2.94919 D43 1.25178 -0.00000 0.00000 0.00000 0.00000 1.25178 D44 -0.85204 -0.00000 0.00000 -0.00000 0.00000 -0.85204 D45 -0.83386 0.00000 0.00000 0.00000 0.00000 -0.83386 D46 -2.91608 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D83 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D84 -0.00600 -0.00000 0.00000 0.00000 0.00000 -0.00600 D85 0.00377 -0.00000 -0.00000 -0.00000 -0.00000 0.00376 D86 -3.13807 -0.00000 0.00000 -0.00000 0.00000 -3.13807 D87 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D88 0.00025 -0.00000 0.00000 -0.00000 0.00000 0.00025 D89 -3.05530 0.00000 0.00002 -0.00000 0.00002 -3.05528 D90 0.08614 0.00000 0.00002 -0.00000 0.00002 0.08616 D91 0.08969 0.00000 0.00002 -0.00001 0.00002 0.08971 D92 -3.05205 0.00000 0.00002 -0.00000 0.00002 -3.05203 D93 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D94 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D95 -0.00295 -0.00000 0.00000 0.00000 0.00000 -0.00295 D96 3.13802 -0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13977 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D98 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D99 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D100 3.14055 0.00000 -0.00000 0.00000 -0.00000 3.14055 D101 -3.13887 0.00000 0.00000 -0.00000 0.00000 -3.13887 D102 0.00939 0.00000 0.00000 -0.00000 0.00000 0.00939 D103 0.00286 0.00000 0.00000 -0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 -0.00000 0.00000 -3.13206 D105 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 -0.00000 0.00000 -3.14011 D111 3.13307 0.00000 -0.00000 0.00000 -0.00000 3.13307 D112 -0.00510 -0.00000 -0.00000 0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 -0.00000 0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 -0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 -0.00000 -0.00000 0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.593830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573150 2.602389 2 9 0 -3.555968 -0.942282 1.735038 3 9 0 -6.925337 -0.954861 -1.503816 4 8 0 -0.782273 0.312696 -1.216026 5 7 0 -2.180291 1.986192 0.808058 6 7 0 1.562388 -1.045275 0.237837 7 7 0 -1.971449 2.726875 -0.301212 8 7 0 -3.793192 3.458422 0.801948 9 7 0 8.655590 0.780378 -1.744305 10 6 0 -1.502350 -0.185896 -0.116564 11 6 0 -0.864619 -1.548204 0.272386 12 6 0 -1.373809 0.812791 1.053185 13 6 0 -2.968285 -0.396081 -0.486351 14 6 0 -0.773466 -2.475640 -0.936048 15 6 0 0.490713 -1.367159 0.889007 16 6 0 -3.929219 -0.766708 0.446875 17 6 0 -3.407848 -0.222464 -1.795839 18 6 0 2.654878 -0.936536 1.066527 19 6 0 -5.260993 -0.960872 0.140615 20 6 0 -4.735424 -0.407282 -2.156525 21 6 0 -3.275432 2.425730 1.441479 22 6 0 2.395061 -1.185961 2.386773 23 6 0 -5.638975 -0.773571 -1.176854 24 6 0 3.951082 -0.572953 0.484808 25 6 0 -2.963692 3.596885 -0.256552 26 6 0 5.120250 -0.544643 1.252215 27 6 0 4.025854 -0.245143 -0.872709 28 6 0 6.330429 -0.196237 0.684978 29 6 0 5.231525 0.103963 -1.451142 30 6 0 6.392608 0.130793 -0.673654 31 6 0 7.641078 0.489357 -1.264466 32 1 0 -1.520552 -1.988215 1.024414 33 1 0 -0.330061 1.111111 1.134390 34 1 0 -1.696963 0.379128 1.994469 35 1 0 -0.096415 -2.052487 -1.673601 36 1 0 -1.753599 -2.609431 -1.390742 37 1 0 -0.395694 -3.450294 -0.632526 38 1 0 -1.018353 1.250876 -1.305907 39 1 0 -2.679191 0.058525 -2.541328 40 1 0 -5.972366 -1.243670 0.900830 41 1 0 -5.069644 -0.271730 -3.174083 42 1 0 -3.644188 1.973886 2.347059 43 1 0 3.069484 -1.163952 3.225224 44 1 0 -3.084433 4.355396 -1.011546 45 1 0 5.089815 -0.802429 2.301331 46 1 0 3.122204 -0.267706 -1.463156 47 1 0 7.229043 -0.178134 1.284247 48 1 0 5.281172 0.356776 -2.500349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523456 4.239945 6.279073 0.000000 5 N 4.942800 3.365671 6.042352 2.975224 0.000000 6 N 2.557727 5.333834 8.665045 3.074938 4.850009 7 N 5.855481 4.485502 6.288278 2.842408 1.350076 8 N 7.009340 4.504789 5.882512 4.799317 2.183792 9 N 9.330047 12.813881 15.679101 9.464200 11.197539 10 C 3.789004 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122475 6.343442 2.384345 3.809185 12 C 3.545635 2.882191 6.362572 2.397776 1.444774 13 C 4.969483 2.361838 4.123801 2.411107 2.823411 14 C 3.953883 4.150687 6.362440 2.802371 4.992895 15 C 1.743993 4.155950 7.803422 2.978854 4.287864 16 C 5.207839 1.352592 3.580129 3.719357 3.281411 17 C 6.196304 3.606545 3.604776 2.741573 3.628407 18 C 2.534033 6.246723 9.919048 4.310990 5.655794 19 C 6.517454 2.334446 2.339708 4.849885 4.315251 20 C 7.349436 4.101414 2.349807 4.126779 4.587611 21 C 5.786412 3.392401 5.781433 4.212254 1.339309 22 C 1.710950 5.991568 10.102471 5.032057 5.786947 23 C 7.459577 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619402 11.063317 5.107041 6.651876 25 C 6.974145 4.992120 6.161874 4.057718 2.083613 26 C 4.695259 8.698736 12.363663 6.455001 7.739529 27 C 4.961884 8.048005 10.992297 4.852540 6.805885 28 C 6.066074 9.969958 13.456659 7.379929 8.786950 29 C 6.276553 9.405658 12.202998 6.022011 7.973819 30 C 6.749782 10.292107 13.387886 7.197651 8.895650 31 C 8.172932 11.679917 14.639792 8.425343 10.148653 32 H 2.789930 2.396222 6.055698 3.295273 4.034598 33 H 3.242018 3.870876 7.397705 2.523176 2.072585 34 H 3.183074 2.295502 6.430662 3.338914 2.055196 35 H 4.383793 4.981956 6.918655 2.504769 5.178040 36 H 4.821774 3.974723 5.431139 3.084287 5.112391 37 H 3.909456 4.677907 7.044329 3.827533 5.900462 38 H 5.133276 4.527337 6.308479 0.971594 2.521832 39 H 6.389694 4.478577 4.486996 2.327945 3.896561 40 H 6.934936 2.574046 2.602669 5.817252 4.982012 41 H 8.297132 5.180765 2.588447 4.749430 5.413319 42 H 5.647099 2.981005 5.845746 4.862683 2.124070 43 H 2.443399 6.794587 11.059113 6.061454 6.582267 44 H 7.928028 5.985938 6.572192 4.656733 3.121146 45 H 4.425354 8.665438 12.604216 6.935180 7.928475 46 H 4.888335 7.435152 10.071094 3.955109 6.193136 47 H 6.764522 10.821442 14.447252 8.406751 9.666780 48 H 7.096623 9.885399 12.317157 6.198129 8.323100 6 7 8 9 10 6 N 0.000000 7 N 5.196893 0.000000 8 N 7.020238 2.251859 0.000000 9 N 7.587847 10.899787 12.985666 0.000000 10 C 3.202617 2.956076 4.401440 10.332811 0.000000 11 C 2.478809 4.453132 5.824369 10.006185 1.553662 12 C 3.569097 2.419770 3.593870 10.412293 1.543442 13 C 4.633886 3.283414 4.146972 11.750786 1.526396 14 C 2.979961 5.376276 6.881312 10.008099 2.538848 15 C 1.294650 4.923411 6.453344 8.843725 2.525640 16 C 5.502639 4.074017 4.242205 12.867485 2.558221 17 C 5.432873 3.604963 4.521716 12.105160 2.540123 18 C 1.375531 6.057573 7.807897 6.845226 4.386993 19 C 6.824596 4.961430 4.703399 14.151190 3.846314 20 C 6.767750 4.572164 4.958228 13.449897 3.829258 21 C 6.074630 2.197277 1.320427 12.458158 3.520214 22 C 2.308910 6.449959 7.897876 7.754130 4.738844 23 C 7.344032 5.144961 5.023180 14.389975 4.310597 24 C 2.447436 6.825180 8.736495 5.378926 5.500126 25 C 6.502267 1.320401 1.351911 12.047981 4.057653 26 C 3.733360 7.962925 9.781448 4.820108 6.772082 27 C 2.818189 6.717675 8.812398 4.821393 5.579992 28 C 4.863642 8.856542 10.763731 3.501652 7.873691 29 C 4.199519 7.751441 9.888090 3.502529 6.870967 30 C 5.054204 8.765604 10.816702 2.586377 7.920922 31 C 6.446897 9.916402 11.992829 1.159385 9.239909 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005856 2.714000 4.196863 9.441303 2.149738 34 H 3.967121 3.295058 3.911308 11.014299 2.193989 35 H 2.723913 5.314274 7.082699 9.199333 2.808056 36 H 4.011811 5.450752 6.766585 10.952946 2.749578 37 H 3.221139 6.383588 7.831415 10.052880 3.485283 38 H 3.783607 2.023951 4.125050 9.695295 1.926942 39 H 5.189714 3.555153 4.896712 11.385675 2.706321 40 H 7.566468 5.763459 5.183458 15.002354 4.704786 41 H 7.498228 5.181103 5.599302 13.839554 4.699082 42 H 6.377506 3.221550 2.147886 13.017230 3.914278 43 H 3.348119 7.279100 8.621771 7.725363 5.746809 44 H 7.233335 2.096517 2.143750 12.294138 4.891554 45 H 4.093864 8.312080 9.965481 5.620250 7.048615 46 H 2.435368 6.021872 8.175416 5.638784 4.817313 47 H 5.827340 9.777618 11.616661 3.482228 8.843052 48 H 4.826258 7.940661 10.142459 3.483926 7.210624 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056799 0.000000 15 C 1.499975 2.873252 3.846982 2.481472 0.000000 16 C 3.167483 3.064727 1.389845 3.845998 4.482390 17 C 3.535980 3.650481 1.392163 3.571555 4.870062 18 C 3.659461 4.392110 5.858624 4.258250 2.213720 19 C 4.437390 4.369081 2.443070 4.857121 5.814403 20 C 4.710036 4.805338 2.431539 4.633009 6.124470 21 C 4.792802 2.523592 3.431252 5.994655 5.373554 22 C 3.902226 4.469658 6.135490 4.769065 2.429543 23 C 5.049240 5.067669 2.784220 5.160252 6.495630 24 C 4.918050 5.531528 6.989426 5.287760 3.573275 25 C 5.581919 3.463282 3.999576 6.491099 6.155238 26 C 6.147021 6.637397 8.274605 6.576712 4.716044 27 C 5.189021 5.829636 7.006428 5.292694 4.106067 28 C 7.332582 7.778752 9.374328 7.634705 5.959443 29 C 6.546997 7.099614 8.271501 6.555881 5.487785 30 C 7.508753 7.985257 9.377579 7.629873 6.286345 31 C 8.880341 9.313662 10.674645 8.927688 7.694921 32 H 1.090598 2.804995 2.629303 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165105 2.622157 34 H 2.715321 1.085590 2.893385 4.194100 3.009567 35 H 2.152047 4.156551 3.521488 1.086941 2.716865 36 H 2.163905 4.222396 2.681847 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425610 2.680741 3.752824 3.734841 39 H 3.713655 3.897880 2.124422 3.553970 4.883448 40 H 5.155265 5.039739 3.415726 5.649816 6.464269 41 H 5.584780 5.718845 3.413953 5.321951 6.973251 42 H 4.943216 2.859524 3.755237 6.230419 5.512342 43 H 4.933971 5.326172 7.128820 5.814205 3.485579 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334673 6.778291 8.536349 6.903501 4.844101 46 H 4.532830 5.264369 6.169658 4.508776 3.696784 47 H 8.270933 8.662816 10.352199 8.616751 6.853837 48 H 7.006266 7.558064 8.525053 6.865003 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615371 6.742380 0.000000 19 C 1.380260 2.780153 7.969876 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407101 4.184579 6.827444 4.135671 4.806576 22 C 6.628386 7.217779 1.368491 7.981921 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882774 7.712202 1.466539 9.226662 9.080720 25 C 4.524157 4.141752 7.339671 5.119422 4.773080 26 C 9.087947 9.062169 2.503222 10.448882 10.429415 27 C 8.080626 7.490835 2.473507 9.369346 8.856323 28 C 10.278254 10.049337 3.768726 11.629362 11.426800 29 C 9.395730 8.652406 3.749720 10.665857 10.004948 30 C 10.421190 9.870817 4.258879 11.732911 11.239285 31 C 11.763424 11.084576 5.685850 13.059130 12.440962 32 H 2.761758 3.825388 4.306044 3.978371 4.790942 33 H 4.117380 4.453924 3.620404 5.440110 5.704634 34 H 2.948042 4.201842 4.640104 4.234936 5.203982 35 H 4.565088 3.785435 4.040206 5.581745 4.945737 36 H 3.392018 2.932278 5.317087 4.167088 3.785124 37 H 4.566458 4.565660 4.302528 5.519611 5.515047 38 H 3.951712 2.849641 4.889360 4.998425 4.158083 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634299 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347058 4.695042 7.056100 4.011890 5.209897 43 H 7.540482 8.249443 2.209884 8.885545 9.510644 44 H 5.392272 4.655804 8.078528 5.858975 5.169125 45 H 9.207782 9.451637 2.733431 10.575114 10.796478 46 H 7.322553 6.538678 2.658012 8.563327 7.889395 47 H 11.205107 11.073949 4.641720 12.566686 12.451501 48 H 9.735484 8.736757 4.614400 10.947518 10.051577 21 22 23 24 25 21 C 0.000000 22 C 6.789138 0.000000 23 C 4.762094 8.798594 0.000000 24 C 7.882248 2.532677 9.735018 0.000000 25 C 2.086167 7.653694 5.206245 8.108716 0.000000 26 C 8.907661 3.020789 11.032394 1.398810 9.207538 27 C 8.111585 3.764153 9.684042 1.398536 7.999662 28 C 9.985968 4.400316 12.127092 2.417286 10.082407 29 C 9.280418 4.943584 10.909311 2.417778 8.988277 30 C 10.159307 5.203887 12.076013 2.792551 9.986397 31 C 11.412356 6.607491 13.340258 4.219542 11.096566 32 H 4.768277 4.222755 4.825179 5.677405 5.909050 33 H 3.240021 3.777738 6.089207 4.646098 3.879407 34 H 2.643093 4.398644 5.188975 5.923339 4.126216 35 H 6.313819 4.842000 5.709848 4.819750 6.491896 36 H 5.974136 5.788547 4.302590 6.341003 6.424101 37 H 6.864550 4.693793 5.912118 5.331228 7.509907 38 H 3.744705 5.587975 5.046305 5.588230 3.223236 39 H 4.671393 7.182128 3.363702 7.315517 4.221509 40 H 4.585876 8.498541 2.156134 9.954786 5.815722 41 H 5.639052 9.353116 2.136565 9.739185 5.283295 42 H 1.077135 6.816066 4.893431 8.224507 3.142609 43 H 7.505033 1.076257 9.765652 2.938771 8.437271 44 H 3.126886 8.501768 5.732304 8.719299 1.077002 45 H 9.007647 2.723251 11.278543 2.156183 9.526579 46 H 7.524709 4.024163 8.780441 2.138874 7.309521 47 H 10.823531 5.059512 13.114780 3.397059 10.978009 48 H 9.645416 5.881636 11.057981 3.397750 9.138420 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060044 7.489734 8.366106 33 H 5.697482 4.984162 6.802445 6.215349 7.030244 34 H 6.919443 6.431256 8.153823 7.742860 8.521837 35 H 6.168273 4.571764 7.093157 5.752104 6.919106 36 H 7.648423 6.265804 8.688131 7.493871 8.624600 37 H 6.513117 5.466331 7.587189 6.705853 7.675084 38 H 6.888421 5.279182 7.749991 6.355901 7.521747 39 H 8.694025 6.916223 9.573255 7.985612 9.262342 40 H 11.120173 10.203279 12.349189 11.527144 12.540364 41 H 11.113080 9.382170 12.035768 10.451016 11.738714 42 H 9.184610 8.609329 10.342385 9.833678 10.642321 43 H 2.912379 4.307193 4.245361 5.305697 5.284011 44 H 9.820989 8.469971 10.594110 9.350030 10.381510 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141808 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347464 3.321925 0.000000 34 H 9.890997 2.564457 1.773120 0.000000 35 H 8.154579 3.051489 4.236479 4.682867 0.000000 36 H 9.893350 2.504636 4.716480 4.516010 1.771004 37 H 8.972731 2.479603 4.892108 4.822746 1.768408 38 H 8.692950 4.021730 2.539356 3.480364 3.449258 39 H 10.407879 4.271546 4.487455 4.651990 3.446745 40 H 13.893082 4.515337 6.118427 4.701977 6.465963 41 H 12.875882 5.759319 6.552773 6.205846 5.491407 42 H 11.941699 4.685880 3.632958 2.541508 6.705527 43 H 6.617418 5.156685 4.593954 5.158960 5.900076 44 H 11.403806 6.843409 4.766233 5.174157 7.101234 45 H 4.570838 6.836194 5.865019 6.895694 6.652797 46 H 4.586158 5.541060 4.535033 5.966401 3.686359 47 H 2.666694 8.938642 7.669724 8.971540 8.119385 48 H 2.667234 8.011641 6.728023 8.300498 5.950337 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930618 4.789796 0.000000 39 H 3.049354 4.601053 2.388797 0.000000 40 H 4.991453 6.190286 5.969480 4.938538 0.000000 41 H 4.431852 6.197466 4.713955 2.494737 4.285381 42 H 6.209049 6.989448 4.556525 5.338179 4.226660 43 H 6.830716 5.667191 6.562999 8.233762 9.336178 44 H 7.100966 8.264488 3.740771 4.579034 6.583834 45 H 7.983043 6.760881 7.384981 9.195110 11.159209 46 H 5.409471 4.816059 4.413053 5.909744 9.447335 47 H 9.682697 8.515731 8.761879 10.623754 13.249890 48 H 7.714766 7.085856 6.473804 7.966055 11.864719 41 42 43 44 45 41 H 0.000000 42 H 6.128437 0.000000 43 H 10.391949 7.462613 0.000000 44 H 5.479774 4.155134 9.288924 0.000000 45 H 11.553199 9.164760 2.250781 10.217467 0.000000 46 H 8.368612 8.082484 4.773568 7.752378 4.281213 47 H 13.082170 11.134986 4.694801 11.497449 2.449592 48 H 10.391744 10.284672 6.323478 9.390891 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897532 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1205786591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0807560799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3284. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 807 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2797 2599. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000660 -0.000003385 -0.000002068 2 9 0.000000369 -0.000003600 -0.000001030 3 9 0.000000190 -0.000000253 -0.000000802 4 8 -0.000000184 0.000001396 0.000000638 5 7 -0.000000833 -0.000001929 0.000003180 6 7 0.000000298 0.000000177 -0.000001415 7 7 -0.000000825 -0.000000320 0.000004076 8 7 -0.000001141 -0.000002537 0.000005188 9 7 -0.000000487 0.000005292 0.000000776 10 6 0.000000000 -0.000000348 -0.000000029 11 6 0.000000472 -0.000000671 -0.000001954 12 6 -0.000000254 -0.000001879 0.000001324 13 6 0.000000002 -0.000000355 -0.000000164 14 6 0.000000756 0.000001026 -0.000003259 15 6 0.000000514 -0.000001052 -0.000001808 16 6 0.000000230 -0.000001944 -0.000000753 17 6 0.000000011 0.000001339 0.000000095 18 6 0.000000291 -0.000000624 -0.000001356 19 6 0.000000412 -0.000001965 -0.000000867 20 6 -0.000000054 0.000001400 -0.000000206 21 6 -0.000000642 -0.000003079 0.000003628 22 6 0.000000481 -0.000002471 -0.000001576 23 6 0.000000128 -0.000000297 -0.000000536 24 6 0.000000196 0.000000674 -0.000000891 25 6 -0.000001410 -0.000000470 0.000005276 26 6 0.000000220 -0.000000025 -0.000000864 27 6 -0.000000018 0.000002574 -0.000000450 28 6 0.000000077 0.000001174 -0.000000383 29 6 -0.000000256 0.000003748 -0.000000069 30 6 -0.000000230 0.000003052 0.000000004 31 6 0.000000035 0.000004429 0.000000243 32 1 0.000000705 -0.000001925 -0.000002547 33 1 -0.000000346 -0.000001685 0.000001720 34 1 -0.000000037 -0.000003334 0.000000716 35 1 0.000000563 0.000002277 -0.000002700 36 1 0.000000781 0.000001339 -0.000003375 37 1 0.000001092 0.000000741 -0.000004628 38 1 -0.000000540 0.000001477 0.000001917 39 1 -0.000000194 0.000002640 0.000000351 40 1 0.000000436 -0.000003271 -0.000001269 41 1 -0.000000129 0.000002703 0.000000019 42 1 -0.000000541 -0.000004469 0.000003004 43 1 0.000000548 -0.000003438 -0.000001640 44 1 -0.000001544 0.000000368 0.000006341 45 1 0.000000368 -0.000001467 -0.000001255 46 1 -0.000000014 0.000003063 -0.000000406 47 1 0.000000123 0.000000667 -0.000000505 48 1 -0.000000279 0.000005235 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006341 RMS 0.000001916 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 0.000000041 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= -1.36D-12 DEPred=-2.59D-11 R= 5.26D-02 Trust test= 5.26D-02 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.63705609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 -0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 -0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92432 -0.00000 0.00000 0.00000 0.00000 1.92432 A58 2.10796 0.00000 0.00000 -0.00000 -0.00000 2.10796 A59 2.25091 0.00000 0.00000 0.00000 0.00000 2.25091 A60 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A61 2.08360 0.00000 0.00000 -0.00000 -0.00000 2.08360 A62 2.13212 -0.00000 0.00000 0.00000 0.00000 2.13212 A63 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 -0.00000 0.00000 0.00000 0.00000 2.08334 A65 2.07498 0.00000 0.00000 -0.00000 -0.00000 2.07498 A66 2.00433 -0.00000 0.00000 0.00000 0.00000 2.00433 A67 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A68 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A70 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A71 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A73 2.07280 -0.00000 0.00000 0.00000 0.00000 2.07280 A74 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A75 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 -0.00000 0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00556 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12943 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13681 D5 -2.88293 0.00000 0.00000 0.00000 0.00000 -2.88293 D6 -0.80604 -0.00000 0.00000 0.00001 0.00001 -0.80603 D7 1.31714 -0.00000 0.00000 0.00000 0.00000 1.31714 D8 3.02620 -0.00000 0.00000 -0.00000 -0.00000 3.02620 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01322 -0.00000 0.00000 -0.00001 -0.00001 -1.01323 D11 1.06158 -0.00000 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0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.136973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573117 2.602391 2 9 0 -3.555972 -0.942311 1.735027 3 9 0 -6.925328 -0.954871 -1.503840 4 8 0 -0.782272 0.312720 -1.216010 5 7 0 -2.180312 1.986191 0.808080 6 7 0 1.562394 -1.045270 0.237835 7 7 0 -1.971462 2.726889 -0.301178 8 7 0 -3.793228 3.458404 0.801965 9 7 0 8.655609 0.780319 -1.744324 10 6 0 -1.502353 -0.185886 -0.116556 11 6 0 -0.864615 -1.548193 0.272386 12 6 0 -1.373824 0.812792 1.053202 13 6 0 -2.968284 -0.396076 -0.486352 14 6 0 -0.773459 -2.475621 -0.936054 15 6 0 0.490717 -1.367145 0.889006 16 6 0 -3.929219 -0.766723 0.446865 17 6 0 -3.407844 -0.222444 -1.795839 18 6 0 2.654882 -0.936522 1.066525 19 6 0 -5.260991 -0.960893 0.140598 20 6 0 -4.735417 -0.407267 -2.156532 21 6 0 -3.275465 2.425712 1.441491 22 6 0 2.395063 -1.185931 2.386773 23 6 0 -5.638969 -0.773576 -1.176870 24 6 0 3.951089 -0.572952 0.484803 25 6 0 -2.963714 3.596888 -0.256522 26 6 0 5.120250 -0.544603 1.252219 27 6 0 4.025871 -0.245194 -0.872726 28 6 0 6.330432 -0.196211 0.684978 29 6 0 5.231544 0.103896 -1.451162 30 6 0 6.392621 0.130764 -0.673666 31 6 0 7.641094 0.489312 -1.264482 32 1 0 -1.520545 -1.988212 1.024412 33 1 0 -0.330079 1.111119 1.134416 34 1 0 -1.696981 0.379120 1.994480 35 1 0 -0.096412 -2.052460 -1.673606 36 1 0 -1.753591 -2.609416 -1.390747 37 1 0 -0.395680 -3.450275 -0.632539 38 1 0 -1.018354 1.250901 -1.305882 39 1 0 -2.679186 0.058560 -2.541321 40 1 0 -5.972364 -1.243707 0.900806 41 1 0 -5.069634 -0.271702 -3.174090 42 1 0 -3.644229 1.973855 2.347062 43 1 0 3.069485 -1.163915 3.225225 44 1 0 -3.084452 4.355406 -1.011509 45 1 0 5.089807 -0.802345 2.301345 46 1 0 3.122226 -0.267786 -1.463181 47 1 0 7.229040 -0.178078 1.284255 48 1 0 5.281199 0.356668 -2.500380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430254 0.000000 3 F 8.720037 4.673647 0.000000 4 O 4.523441 4.239945 6.279074 0.000000 5 N 4.942782 3.365679 6.042351 2.975224 0.000000 6 N 2.557727 5.333840 8.665046 3.074940 4.850029 7 N 5.855458 4.485514 6.288286 2.842411 1.350076 8 N 7.009324 4.504796 5.882498 4.799313 2.183792 9 N 9.330048 12.813901 15.679105 9.464215 11.197592 10 C 3.788994 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122469 6.343442 2.384345 3.809186 12 C 3.545617 2.882194 6.362570 2.397776 1.444774 13 C 4.969479 2.361838 4.123801 2.411107 2.823411 14 C 3.953891 4.150674 6.362434 2.802374 4.992895 15 C 1.743993 4.155951 7.803423 2.978849 4.287867 16 C 5.207838 1.352592 3.580129 3.719358 3.281415 17 C 6.196301 3.606545 3.604776 2.741574 3.628402 18 C 2.534033 6.246730 9.919050 4.310986 5.655807 19 C 6.517455 2.334446 2.339708 4.849886 4.315254 20 C 7.349435 4.101414 2.349807 4.126780 4.587606 21 C 5.786399 3.392407 5.781420 4.212251 1.339309 22 C 1.710950 5.991573 10.102473 5.032044 5.786941 23 C 7.459578 3.584201 1.339588 4.976854 4.849603 24 C 3.972344 7.619413 11.063319 5.107043 6.651902 25 C 6.974124 4.992131 6.161875 4.057717 2.083613 26 C 4.695258 8.698742 12.363662 6.454993 7.739534 27 C 4.961885 8.048024 10.992302 4.852561 6.805945 28 C 6.066074 9.969967 13.456659 7.379927 8.786967 29 C 6.276554 9.405679 12.203004 6.022034 7.973884 30 C 6.749782 10.292123 13.387889 7.197662 8.895693 31 C 8.172933 11.679935 14.639796 8.425357 10.148703 32 H 2.789932 2.396215 6.055703 3.295273 4.034597 33 H 3.241992 3.870878 7.397704 2.523176 2.072585 34 H 3.183062 2.295505 6.430660 3.338914 2.055196 35 H 4.383800 4.981945 6.918643 2.504771 5.178041 36 H 4.821781 3.974705 5.431130 3.084294 5.112390 37 H 3.909471 4.677895 7.044325 3.827535 5.900462 38 H 5.133255 4.527341 6.308484 0.971594 2.521832 39 H 6.389689 4.478577 4.486996 2.327945 3.896553 40 H 6.934939 2.574046 2.602670 5.817252 4.982017 41 H 8.297131 5.180765 2.588447 4.749431 5.413312 42 H 5.647092 2.981006 5.845724 4.862679 2.124070 43 H 2.443399 6.794591 11.059116 6.061440 6.582258 44 H 7.928005 5.985950 6.572196 4.656733 3.121146 45 H 4.425353 8.665438 12.604213 6.935162 7.928456 46 H 4.888337 7.435177 10.071102 3.955147 6.193218 47 H 6.764521 10.821448 14.447250 8.406744 9.666784 48 H 7.096625 9.885425 12.317165 6.198163 8.323184 6 7 8 9 10 6 N 0.000000 7 N 5.196908 0.000000 8 N 7.020257 2.251859 0.000000 9 N 7.587848 10.899837 12.985733 0.000000 10 C 3.202624 2.956079 4.401436 10.332829 0.000000 11 C 2.478809 4.453135 5.824366 10.006186 1.553662 12 C 3.569116 2.419769 3.593870 10.412336 1.543442 13 C 4.633890 3.283421 4.146964 11.750799 1.526396 14 C 2.979954 5.376280 6.881306 10.008085 2.538848 15 C 1.294650 4.923411 6.453347 8.843726 2.525640 16 C 5.502644 4.074028 4.242203 12.867499 2.558221 17 C 5.432875 3.604965 4.521698 12.105167 2.540123 18 C 1.375531 6.057578 7.807912 6.845227 4.386996 19 C 6.824599 4.961441 4.703395 14.151202 3.846313 20 C 6.767751 4.572167 4.958209 13.449901 3.829258 21 C 6.074651 2.197278 1.320426 12.458221 3.520210 22 C 2.308909 6.449945 7.897874 7.754131 4.738839 23 C 7.344034 5.144968 5.023167 14.389981 4.310596 24 C 2.447436 6.825198 8.736525 5.378927 5.500135 25 C 6.502282 1.320401 1.351911 12.048041 4.057653 26 C 3.733362 7.962920 9.781457 4.820109 6.772082 27 C 2.818189 6.717733 8.812464 4.821393 5.580015 28 C 4.863643 8.856549 10.763753 3.501653 7.873695 29 C 4.199519 7.751506 9.888165 3.502530 6.870991 30 C 5.054205 8.765643 10.816755 2.586377 7.920937 31 C 6.446898 9.916448 11.992890 1.159385 9.239926 32 H 3.318486 4.918607 5.905946 10.903429 2.133195 33 H 3.005881 2.713997 4.196864 9.441354 2.149739 34 H 3.967142 3.295058 3.911309 11.014343 2.193989 35 H 2.723907 5.314278 7.082692 9.199321 2.808055 36 H 4.011806 5.450759 6.766575 10.952935 2.749578 37 H 3.221126 6.383591 7.831410 10.052852 3.485283 38 H 3.783611 2.023953 4.125048 9.695320 1.926942 39 H 5.189715 3.555150 4.896692 11.385681 2.706322 40 H 7.566470 5.763472 5.183459 15.002366 4.704786 41 H 7.498228 5.181104 5.599278 13.839555 4.699082 42 H 6.377529 3.221550 2.147886 13.017296 3.914272 43 H 3.348119 7.279081 8.621766 7.725364 5.746802 44 H 7.233349 2.096517 2.143750 12.294198 4.891555 45 H 4.093866 8.312048 9.965462 5.620250 7.048606 46 H 2.435367 6.021959 8.175505 5.638784 4.817348 47 H 5.827341 9.777611 11.616669 3.482229 8.843051 48 H 4.826258 7.940751 10.142557 3.483926 7.210656 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526027 3.889889 3.056795 0.000000 15 C 1.499975 2.873256 3.846982 2.481472 0.000000 16 C 3.167481 3.064727 1.389845 3.845987 4.482391 17 C 3.535983 3.650478 1.392163 3.571557 4.870062 18 C 3.659461 4.392124 5.858627 4.258247 2.213721 19 C 4.437388 4.369081 2.443070 4.857111 5.814405 20 C 4.710038 4.805335 2.431539 4.633008 6.124471 21 C 4.792799 2.523592 3.431243 5.994649 5.373559 22 C 3.902226 4.469655 6.135488 4.769068 2.429543 23 C 5.049241 5.067667 2.784220 5.160246 6.495631 24 C 4.918051 5.531552 6.989431 5.287753 3.573275 25 C 5.581919 3.463282 3.999576 6.491098 6.155238 26 C 6.147022 6.637404 8.274604 6.576715 4.716045 27 C 5.189021 5.829686 7.006444 5.292672 4.106067 28 C 7.332584 7.778768 9.374330 7.634704 5.959444 29 C 6.546997 7.099666 8.271518 6.555860 5.487785 30 C 7.508754 7.985293 9.377590 7.629862 6.286346 31 C 8.880342 9.313702 10.674657 8.927676 7.694922 32 H 1.090598 2.804992 2.629307 2.153864 2.109321 33 H 2.846184 1.088576 3.443639 4.165109 2.622160 34 H 2.715323 1.085590 2.893384 4.194099 3.009575 35 H 2.152047 4.156554 3.521481 1.086941 2.716865 36 H 2.163905 4.222395 2.681843 1.088718 3.431826 37 H 2.157940 4.687454 3.995972 1.088480 2.727678 38 H 3.217062 2.425609 2.680744 3.752827 3.734835 39 H 3.713660 3.897876 2.124422 3.553977 4.883448 40 H 5.155261 5.039740 3.415726 5.649804 6.464270 41 H 5.584784 5.718841 3.413953 5.321953 6.973252 42 H 4.943213 2.859524 3.755224 6.230410 5.512349 43 H 4.933971 5.326166 7.128817 5.814209 3.485579 44 H 6.436501 4.442904 4.781827 7.211748 7.010091 45 H 6.334675 6.778278 8.536343 6.903513 4.844103 46 H 4.532829 5.264438 6.169681 4.508743 3.696784 47 H 8.270934 8.662822 10.352198 8.616755 6.853838 48 H 7.006266 7.558130 8.525075 6.864974 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615375 6.742379 0.000000 19 C 1.380260 2.780153 7.969880 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407098 4.184563 6.827462 4.135665 4.806558 22 C 6.628387 7.217775 1.368491 7.981924 8.490682 23 C 2.357925 2.380082 8.593447 1.383357 1.382146 24 C 7.882781 7.712203 1.466539 9.226667 9.080720 25 C 4.524164 4.141745 7.339679 5.119429 4.773073 26 C 9.087949 9.062165 2.503223 10.448884 10.429411 27 C 8.080641 7.490845 2.473507 9.369357 8.856330 28 C 10.278259 10.049336 3.768727 11.629366 11.426798 29 C 9.395747 8.652417 3.749721 10.665869 10.004956 30 C 10.421202 9.870822 4.258880 11.732920 11.239288 31 C 11.763438 11.084582 5.685851 13.059140 12.440966 32 H 2.761758 3.825395 4.306044 3.978373 4.790949 33 H 4.117380 4.453922 3.620420 5.440110 5.704632 34 H 2.948042 4.201839 4.640122 4.234935 5.203979 35 H 4.565077 3.785430 4.040204 5.581732 4.945730 36 H 3.392004 2.932283 5.317085 4.167073 3.785125 37 H 4.566449 4.565664 4.302522 5.519603 5.515049 38 H 3.951717 2.849643 4.889355 4.998430 4.158086 39 H 3.342594 1.079652 6.516059 3.859753 2.143161 40 H 2.146629 3.858968 8.634304 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347048 4.695023 7.056123 4.011875 5.209874 43 H 7.540483 8.249438 2.209885 8.885548 9.510642 44 H 5.392281 4.655800 8.078533 5.858985 5.169121 45 H 9.207779 9.451628 2.733431 10.575112 10.796471 46 H 7.322574 6.538695 2.658012 8.563343 7.889407 47 H 11.205109 11.073945 4.641720 12.566687 12.451497 48 H 9.735505 8.736774 4.614400 10.947534 10.051588 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762081 8.798594 0.000000 24 C 7.882279 2.532677 9.735021 0.000000 25 C 2.086167 7.653683 5.206245 8.108738 0.000000 26 C 8.907673 3.020788 11.032394 1.398810 9.207537 27 C 8.111649 3.764154 9.684050 1.398536 7.999725 28 C 9.985992 4.400316 12.127093 2.417287 10.082419 29 C 9.280489 4.943585 10.909319 2.417778 8.988349 30 C 10.159359 5.203888 12.076018 2.792552 9.986443 31 C 11.412414 6.607492 13.340264 4.219543 11.096620 32 H 4.768273 4.222756 4.825184 5.677404 5.909050 33 H 3.240023 3.777729 6.089206 4.646127 3.879406 34 H 2.643094 4.398648 5.188973 5.923366 4.126216 35 H 6.313813 4.842004 5.709837 4.819744 6.491894 36 H 5.974126 5.788549 4.302582 6.340998 6.424101 37 H 6.864545 4.693799 5.912114 5.331214 7.509907 38 H 3.744702 5.587957 5.046309 5.588233 3.223235 39 H 4.671376 7.182122 3.363702 7.315517 4.221496 40 H 4.585874 8.498545 2.156133 9.954792 5.815732 41 H 5.639031 9.353113 2.136565 9.739184 5.283284 42 H 1.077135 6.816075 4.893410 8.224542 3.142609 43 H 7.505033 1.076257 9.765653 2.938771 8.437257 44 H 3.126886 8.501754 5.732309 8.719318 1.077002 45 H 9.007635 2.723249 11.278540 2.156183 9.526550 46 H 7.524793 4.024165 8.780452 2.138874 7.309611 47 H 10.823543 5.059511 13.114779 3.397060 10.978006 48 H 9.645506 5.881638 11.057993 3.397750 9.138519 26 27 28 29 30 26 C 0.000000 27 C 2.408880 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799711 6.115552 8.060044 7.489732 8.366106 33 H 5.697489 4.984225 6.802463 6.215413 7.030288 34 H 6.919456 6.431304 8.153843 7.742911 8.521875 35 H 6.168278 4.571743 7.093158 5.752084 6.919096 36 H 7.648426 6.265786 8.688131 7.493853 8.624591 37 H 6.513120 5.466292 7.587184 6.705813 7.675061 38 H 6.888409 5.279216 7.749987 6.355938 7.521765 39 H 8.694019 6.916232 9.573251 7.985622 9.262345 40 H 11.120177 10.203291 12.349194 11.527157 12.540374 41 H 11.113075 9.382174 12.035763 10.451020 11.738713 42 H 9.184629 8.609393 10.342416 9.833748 10.642375 43 H 2.912377 4.307195 4.245360 5.305699 5.284012 44 H 9.820983 8.470034 10.594117 9.350103 10.381553 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861643 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347512 3.321921 0.000000 34 H 9.891038 2.564454 1.773120 0.000000 35 H 8.154568 3.051489 4.236487 4.682869 0.000000 36 H 9.893340 2.504635 4.716483 4.516006 1.771004 37 H 8.972705 2.479604 4.892110 4.822746 1.768408 38 H 8.692972 4.021731 2.539353 3.480363 3.449259 39 H 10.407884 4.271555 4.487452 4.651987 3.446747 40 H 13.893094 4.515336 6.118427 4.701977 6.465949 41 H 12.875883 5.759328 6.552770 6.205842 5.491402 42 H 11.941760 4.685873 3.632962 2.541509 6.705520 43 H 6.617420 5.156686 4.593941 5.158962 5.900081 44 H 11.403859 6.843411 4.766232 5.174157 7.101233 45 H 4.570839 6.836197 5.865001 6.895689 6.652811 46 H 4.586158 5.541057 4.535118 5.966462 3.686322 47 H 2.666694 8.938643 7.669731 8.971552 8.119390 48 H 2.667235 8.011638 6.728104 8.300559 5.950307 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930626 4.789798 0.000000 39 H 3.049368 4.601062 2.388797 0.000000 40 H 4.991434 6.190274 5.969485 4.938538 0.000000 41 H 4.431857 6.197472 4.713957 2.494737 4.285381 42 H 6.209033 6.989440 4.556521 5.338160 4.226650 43 H 6.830720 5.667199 6.562979 8.233755 9.336183 44 H 7.100969 8.264488 3.740772 4.579023 6.583847 45 H 7.983054 6.760901 7.384954 9.195099 11.159209 46 H 5.409443 4.816001 4.413112 5.909761 9.447350 47 H 9.682702 8.515734 8.761866 10.623746 13.249893 48 H 7.714741 7.085803 6.473858 7.966071 11.864735 41 42 43 44 45 41 H 0.000000 42 H 6.128411 0.000000 43 H 10.391945 7.462622 0.000000 44 H 5.479766 4.155134 9.288905 0.000000 45 H 11.553191 9.164757 2.250776 10.217432 0.000000 46 H 8.368620 8.082563 4.773571 7.752468 4.281213 47 H 13.082163 11.135006 4.694799 11.497440 2.449592 48 H 10.391751 10.284758 6.323481 9.390993 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475255 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897539 0.0621761 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1199915407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0801689559 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1708. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2662 1889. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1708. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 2602 2150. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000616 -0.000003320 -0.000002104 2 9 0.000000320 -0.000003598 -0.000000896 3 9 0.000000277 -0.000000241 -0.000000745 4 8 -0.000000238 0.000001498 0.000000636 5 7 -0.000000350 -0.000001846 0.000002692 6 7 0.000000443 0.000000266 -0.000001419 7 7 -0.000001217 -0.000000330 0.000003996 8 7 -0.000001099 -0.000002116 0.000005122 9 7 -0.000000337 0.000005395 0.000000714 10 6 0.000000109 -0.000000254 -0.000000059 11 6 0.000000505 -0.000000685 -0.000001949 12 6 -0.000000219 -0.000001804 0.000001469 13 6 0.000000112 -0.000000272 -0.000000354 14 6 0.000000745 0.000000968 -0.000003288 15 6 0.000000417 -0.000001128 -0.000001704 16 6 0.000000184 -0.000001991 -0.000000570 17 6 -0.000000142 0.000001331 -0.000000062 18 6 0.000000313 -0.000000575 -0.000001248 19 6 0.000000319 -0.000001958 -0.000000838 20 6 0.000000023 0.000001367 -0.000000103 21 6 -0.000000914 -0.000003268 0.000003858 22 6 0.000000590 -0.000002559 -0.000001722 23 6 0.000000094 -0.000000235 -0.000000836 24 6 0.000000254 0.000000655 -0.000000794 25 6 -0.000001120 -0.000000784 0.000005277 26 6 0.000000160 -0.000000042 -0.000000942 27 6 0.000000011 0.000002578 -0.000000448 28 6 0.000000025 0.000001133 -0.000000372 29 6 -0.000000236 0.000003791 -0.000000051 30 6 -0.000000087 0.000003132 -0.000000049 31 6 -0.000000366 0.000004235 0.000000411 32 1 0.000000683 -0.000001950 -0.000002519 33 1 -0.000000368 -0.000001675 0.000001736 34 1 -0.000000043 -0.000003406 0.000000740 35 1 0.000000580 0.000002300 -0.000002726 36 1 0.000000793 0.000001344 -0.000003364 37 1 0.000001088 0.000000751 -0.000004624 38 1 -0.000000569 0.000001393 0.000001955 39 1 -0.000000210 0.000002609 0.000000405 40 1 0.000000405 -0.000003268 -0.000001223 41 1 -0.000000112 0.000002681 0.000000069 42 1 -0.000000620 -0.000004560 0.000003167 43 1 0.000000535 -0.000003453 -0.000001684 44 1 -0.000001562 0.000000359 0.000006356 45 1 0.000000381 -0.000001494 -0.000001296 46 1 0.000000009 0.000003108 -0.000000412 47 1 0.000000116 0.000000638 -0.000000515 48 1 -0.000000295 0.000005279 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006356 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000064 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= -1.36D-11 DEPred=-1.14D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-7.19732473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53145 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49525 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.466105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573171 2.602387 2 9 0 -3.555967 -0.942259 1.735045 3 9 0 -6.925343 -0.954854 -1.503801 4 8 0 -0.782275 0.312681 -1.216038 5 7 0 -2.180279 1.986191 0.808042 6 7 0 1.562385 -1.045277 0.237839 7 7 0 -1.971447 2.726863 -0.301237 8 7 0 -3.793166 3.458436 0.801944 9 7 0 8.655580 0.780415 -1.744291 10 6 0 -1.502349 -0.185903 -0.116571 11 6 0 -0.864622 -1.548211 0.272385 12 6 0 -1.373798 0.812790 1.053173 13 6 0 -2.968286 -0.396084 -0.486352 14 6 0 -0.773470 -2.475652 -0.936045 15 6 0 0.490711 -1.367168 0.889006 16 6 0 -3.929219 -0.766696 0.446881 17 6 0 -3.407851 -0.222480 -1.795840 18 6 0 2.654875 -0.936544 1.066528 19 6 0 -5.260996 -0.960856 0.140627 20 6 0 -4.735428 -0.407295 -2.156521 21 6 0 -3.275406 2.425745 1.441476 22 6 0 2.395060 -1.185981 2.386773 23 6 0 -5.638980 -0.773568 -1.176844 24 6 0 3.951078 -0.572954 0.484812 25 6 0 -2.963681 3.596883 -0.256570 26 6 0 5.120250 -0.544670 1.252213 27 6 0 4.025844 -0.245108 -0.872697 28 6 0 6.330427 -0.196254 0.684978 29 6 0 5.231513 0.104007 -1.451128 30 6 0 6.392601 0.130811 -0.673645 31 6 0 7.641069 0.489385 -1.264455 32 1 0 -1.520557 -1.988217 1.024415 33 1 0 -0.330050 1.111107 1.134371 34 1 0 -1.696950 0.379133 1.994459 35 1 0 -0.096415 -2.052505 -1.673598 36 1 0 -1.753602 -2.609441 -1.390741 37 1 0 -0.395703 -3.450307 -0.632519 38 1 0 -1.018358 1.250859 -1.305927 39 1 0 -2.679195 0.058497 -2.541333 40 1 0 -5.972368 -1.243641 0.900846 41 1 0 -5.069650 -0.271753 -3.174081 42 1 0 -3.644154 1.973911 2.347065 43 1 0 3.069483 -1.163977 3.225223 44 1 0 -3.084426 4.355387 -1.011569 45 1 0 5.089819 -0.802484 2.301322 46 1 0 3.122191 -0.267652 -1.463140 47 1 0 7.229045 -0.178171 1.284244 48 1 0 5.281156 0.356848 -2.500329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523467 4.239945 6.279072 0.000000 5 N 4.942812 3.365661 6.042351 2.975224 0.000000 6 N 2.557727 5.333832 8.665045 3.074936 4.849996 7 N 5.855498 4.485488 6.288265 2.842405 1.350076 8 N 7.009348 4.504782 5.882527 4.799323 2.183792 9 N 9.330047 12.813870 15.679100 9.464192 11.197506 10 C 3.789011 2.866689 5.650183 1.405675 2.456113 11 C 2.830615 3.122481 6.343442 2.384346 3.809184 12 C 3.545646 2.882188 6.362573 2.397776 1.444774 13 C 4.969486 2.361838 4.123801 2.411107 2.823410 14 C 3.953877 4.150699 6.362446 2.802369 4.992895 15 C 1.743993 4.155951 7.803422 2.978858 4.287862 16 C 5.207840 1.352592 3.580129 3.719357 3.281405 17 C 6.196306 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246719 9.919048 4.310994 5.655785 19 C 6.517453 2.334446 2.339707 4.849885 4.315246 20 C 7.349436 4.101414 2.349807 4.126778 4.587614 21 C 5.786419 3.392396 5.781449 4.212259 1.339309 22 C 1.710950 5.991567 10.102470 5.032066 5.786951 23 C 7.459576 3.584201 1.339588 4.976852 4.849604 24 C 3.972344 7.619396 11.063317 5.107041 6.651860 25 C 6.974159 4.992107 6.161871 4.057721 2.083613 26 C 4.695259 8.698733 12.363664 6.455007 7.739527 27 C 4.961884 8.047993 10.992294 4.852527 6.805846 28 C 6.066074 9.969953 13.456660 7.379933 8.786941 29 C 6.276553 9.405646 12.202996 6.021997 7.973777 30 C 6.749781 10.292097 13.387885 7.197646 8.895622 31 C 8.172932 11.679907 14.639791 8.425336 10.148623 32 H 2.789928 2.396230 6.055694 3.295273 4.034597 33 H 3.242035 3.870874 7.397706 2.523176 2.072586 34 H 3.183080 2.295499 6.430664 3.338913 2.055196 35 H 4.383788 4.981967 6.918665 2.504770 5.178040 36 H 4.821770 3.974739 5.431146 3.084282 5.112391 37 H 3.909446 4.677919 7.044333 3.827533 5.900461 38 H 5.133293 4.527333 6.308471 0.971594 2.521833 39 H 6.389696 4.478577 4.486996 2.327944 3.896568 40 H 6.934936 2.574046 2.602669 5.817251 4.982005 41 H 8.297132 5.180765 2.588447 4.749429 5.413324 42 H 5.647100 2.981005 5.845771 4.862689 2.124070 43 H 2.443400 6.794585 11.059112 6.061465 6.582274 44 H 7.928043 5.985925 6.572184 4.656735 3.121146 45 H 4.425353 8.665439 12.604218 6.935193 7.928488 46 H 4.888334 7.435138 10.071089 3.955085 6.193082 47 H 6.764522 10.821439 14.447254 8.406758 9.666779 48 H 7.096623 9.885384 12.317153 6.198108 8.323046 6 7 8 9 10 6 N 0.000000 7 N 5.196884 0.000000 8 N 7.020226 2.251859 0.000000 9 N 7.587846 10.899761 12.985623 0.000000 10 C 3.202611 2.956071 4.401445 10.332800 0.000000 11 C 2.478810 4.453129 5.824372 10.006185 1.553662 12 C 3.569083 2.419770 3.593870 10.412266 1.543441 13 C 4.633883 3.283405 4.146982 11.750780 1.526396 14 C 2.979965 5.376271 6.881321 10.008108 2.538849 15 C 1.294650 4.923412 6.453343 8.843724 2.525640 16 C 5.502638 4.074003 4.242207 12.867477 2.558222 17 C 5.432871 3.604957 4.521736 12.105157 2.540123 18 C 1.375531 6.057573 7.807886 6.845226 4.386991 19 C 6.824595 4.961415 4.703404 14.151185 3.846314 20 C 6.767749 4.572157 4.958251 13.449896 3.829258 21 C 6.074615 2.197277 1.320427 12.458116 3.520219 22 C 2.308910 6.449971 7.897875 7.754129 4.738848 23 C 7.344032 5.144948 5.023195 14.389972 4.310597 24 C 2.447436 6.825172 8.736475 5.378926 5.500121 25 C 6.502258 1.320401 1.351911 12.047948 4.057654 26 C 3.733359 7.962933 9.781441 4.820109 6.772082 27 C 2.818190 6.717639 8.812354 4.821393 5.579977 28 C 4.863641 8.856543 10.763716 3.501652 7.873688 29 C 4.199519 7.751403 9.888041 3.502529 6.870952 30 C 5.054203 8.765585 10.816668 2.586377 7.920913 31 C 6.446897 9.916379 11.992790 1.159385 9.239899 32 H 3.318488 4.918601 5.905953 10.903431 2.133194 33 H 3.005839 2.714005 4.196860 9.441271 2.149738 34 H 3.967105 3.295058 3.911307 11.014271 2.193988 35 H 2.723916 5.314271 7.082708 9.199340 2.808058 36 H 4.011814 5.450744 6.766596 10.952954 2.749578 37 H 3.221149 6.383584 7.831422 10.052899 3.485284 38 H 3.783607 2.023948 4.125055 9.695285 1.926941 39 H 5.189712 3.555153 4.896736 11.385674 2.706321 40 H 7.566467 5.763443 5.183458 15.002347 4.704787 41 H 7.498228 5.181098 5.599329 13.839556 4.699082 42 H 6.377489 3.221550 2.147887 13.017184 3.914285 43 H 3.348119 7.279116 8.621771 7.725361 5.746813 44 H 7.233328 2.096517 2.143750 12.294106 4.891554 45 H 4.093862 8.312105 9.965490 5.620250 7.048621 46 H 2.435370 6.021817 8.175359 5.638784 4.817291 47 H 5.827339 9.777629 11.616655 3.482228 8.843053 48 H 4.826259 7.940607 10.142395 3.483926 7.210605 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056803 0.000000 15 C 1.499975 2.873249 3.846982 2.481472 0.000000 16 C 3.167487 3.064725 1.389845 3.846007 4.482390 17 C 3.535977 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392101 5.858623 4.258251 2.213720 19 C 4.437392 4.369080 2.443070 4.857131 5.814404 20 C 4.710034 4.805341 2.431540 4.633009 6.124469 21 C 4.792805 2.523592 3.431262 5.994663 5.373550 22 C 3.902226 4.469661 6.135492 4.769062 2.429543 23 C 5.049241 5.067670 2.784220 5.160258 6.495630 24 C 4.918050 5.531512 6.989423 5.287764 3.573275 25 C 5.581920 3.463282 3.999575 6.491101 6.155238 26 C 6.147020 6.637393 8.274606 6.576709 4.716043 27 C 5.189022 5.829602 7.006419 5.292708 4.106067 28 C 7.332582 7.778742 9.374327 7.634706 5.959443 29 C 6.546997 7.099579 8.271492 6.555896 5.487785 30 C 7.508753 7.985233 9.377574 7.629880 6.286344 31 C 8.880341 9.313636 10.674639 8.927697 7.694921 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165103 2.622155 34 H 2.715320 1.085590 2.893385 4.194099 3.009560 35 H 2.152047 4.156550 3.521495 1.086941 2.716864 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217064 2.425612 2.680736 3.752822 3.734847 39 H 3.713650 3.897883 2.124422 3.553962 4.883447 40 H 5.155269 5.039738 3.415726 5.649828 6.464270 41 H 5.584777 5.718848 3.413953 5.321949 6.973250 42 H 4.943221 2.859523 3.755253 6.230429 5.512336 43 H 4.933971 5.326177 7.128822 5.814201 3.485580 44 H 6.436500 4.442905 4.781822 7.211749 7.010094 45 H 6.334671 6.778299 8.536354 6.903491 4.844100 46 H 4.532831 5.264323 6.169644 4.508799 3.696784 47 H 8.270932 8.662812 10.352200 8.616748 6.853837 48 H 7.006267 7.558021 8.525040 6.865023 6.116224 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615369 6.742380 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748972 1.388059 8.079897 2.420648 0.000000 21 C 3.407106 4.184597 6.827430 4.135679 4.806596 22 C 6.628385 7.217781 1.368491 7.981920 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882770 7.712201 1.466539 9.226659 9.080720 25 C 4.524149 4.141760 7.339667 5.119414 4.773085 26 C 9.087946 9.062171 2.503222 10.448881 10.429417 27 C 8.080617 7.490830 2.473507 9.369339 8.856320 28 C 10.278251 10.049339 3.768726 11.629360 11.426803 29 C 9.395721 8.652400 3.749720 10.665850 10.004945 30 C 10.421184 9.870815 4.258879 11.732906 11.239284 31 C 11.763417 11.084573 5.685850 13.059125 12.440961 32 H 2.761759 3.825382 4.306044 3.978371 4.790936 33 H 4.117379 4.453926 3.620394 5.440109 5.704637 34 H 2.948041 4.201844 4.640090 4.234937 5.203985 35 H 4.565099 3.785438 4.040206 5.581756 4.945743 36 H 3.392031 2.932273 5.317088 4.167101 3.785122 37 H 4.566466 4.565656 4.302533 5.519619 5.515045 38 H 3.951706 2.849636 4.889368 4.998418 4.158077 39 H 3.342594 1.079652 6.516063 3.859752 2.143161 40 H 2.146629 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347072 4.695065 7.056081 4.011908 5.209924 43 H 7.540481 8.249446 2.209884 8.885543 9.510646 44 H 5.392262 4.655809 8.078527 5.858963 5.169127 45 H 9.207784 9.451642 2.733430 10.575115 10.796482 46 H 7.322541 6.538668 2.658012 8.563318 7.889389 47 H 11.205106 11.073953 4.641720 12.566685 12.451505 48 H 9.735472 8.736748 4.614400 10.947509 10.051571 21 22 23 24 25 21 C 0.000000 22 C 6.789134 0.000000 23 C 4.762109 8.798593 0.000000 24 C 7.882225 2.532676 9.735017 0.000000 25 C 2.086167 7.653702 5.206243 8.108704 0.000000 26 C 8.907650 3.020789 11.032395 1.398810 9.207542 27 C 8.111541 3.764152 9.684038 1.398536 7.999623 28 C 9.985950 4.400316 12.127093 2.417286 10.082403 29 C 9.280371 4.943583 10.909307 2.417778 8.988234 30 C 10.159272 5.203886 12.076011 2.792551 9.986371 31 C 11.412317 6.607490 13.340256 4.219542 11.096536 32 H 4.768280 4.222754 4.825176 5.677405 5.909050 33 H 3.240017 3.777744 6.089208 4.646078 3.879408 34 H 2.643092 4.398640 5.188977 5.923320 4.126215 35 H 6.313826 4.841996 5.709857 4.819752 6.491900 36 H 5.974147 5.788544 4.302597 6.341006 6.424102 37 H 6.864556 4.693788 5.912121 5.331238 7.509909 38 H 3.744709 5.587991 5.046297 5.588232 3.223237 39 H 4.671413 7.182132 3.363702 7.315518 4.221522 40 H 4.585879 8.498539 2.156133 9.954782 5.815710 41 H 5.639075 9.353117 2.136565 9.739186 5.283305 42 H 1.077135 6.816055 4.893455 8.224479 3.142609 43 H 7.505030 1.076257 9.765651 2.938770 8.437283 44 H 3.126887 8.501780 5.732298 8.719290 1.077002 45 H 9.007652 2.723251 11.278546 2.156183 9.526600 46 H 7.524654 4.024162 8.780434 2.138874 7.309465 47 H 10.823520 5.059512 13.114782 3.397059 10.978015 48 H 9.645357 5.881635 11.057976 3.397750 9.138360 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799709 6.115556 8.060043 7.489736 8.366107 33 H 5.697478 4.984120 6.802433 6.215306 7.030216 34 H 6.919433 6.431223 8.153808 7.742826 8.521812 35 H 6.168269 4.571778 7.093156 5.752117 6.919112 36 H 7.648420 6.265815 8.688131 7.493882 8.624606 37 H 6.513116 5.466357 7.587192 6.705880 7.675100 38 H 6.888433 5.279164 7.749999 6.355882 7.521741 39 H 8.694030 6.916218 9.573258 7.985606 9.262341 40 H 11.120171 10.203273 12.349186 11.527137 12.540359 41 H 11.113084 9.382169 12.035772 10.451015 11.738715 42 H 9.184592 8.609285 10.342360 9.833629 10.642281 43 H 2.912379 4.307191 4.245360 5.305696 5.284009 44 H 9.820997 8.469934 10.594110 9.349988 10.381487 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347433 3.321928 0.000000 34 H 9.890969 2.564458 1.773120 0.000000 35 H 8.154586 3.051489 4.236475 4.682865 0.000000 36 H 9.893357 2.504637 4.716479 4.516012 1.771004 37 H 8.972749 2.479603 4.892107 4.822744 1.768409 38 H 8.692942 4.021730 2.539361 3.480366 3.449258 39 H 10.407878 4.271539 4.487457 4.651992 3.446744 40 H 13.893077 4.515339 6.118426 4.701977 6.465976 41 H 12.875884 5.759312 6.552776 6.205849 5.491411 42 H 11.941656 4.685886 3.632952 2.541506 6.705536 43 H 6.617417 5.156685 4.593963 5.158958 5.900072 44 H 11.403779 6.843408 4.766235 5.174156 7.101238 45 H 4.570839 6.836192 5.865031 6.895695 6.652787 46 H 4.586158 5.541063 4.534976 5.966359 3.686383 47 H 2.666694 8.938641 7.669721 8.971532 8.119380 48 H 2.667234 8.011644 6.727970 8.300457 5.950357 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930610 4.789796 0.000000 39 H 3.049341 4.601045 2.388794 0.000000 40 H 4.991469 6.190297 5.969472 4.938538 0.000000 41 H 4.431846 6.197461 4.713949 2.494737 4.285381 42 H 6.209066 6.989456 4.556529 5.338202 4.226674 43 H 6.830713 5.667186 6.563018 8.233767 9.336175 44 H 7.100964 8.264488 3.740772 4.579045 6.583818 45 H 7.983034 6.760868 7.385004 9.195117 11.159209 46 H 5.409489 4.816098 4.413019 5.909733 9.447327 47 H 9.682694 8.515728 8.761893 10.623760 13.249888 48 H 7.714783 7.085893 6.473772 7.966046 11.864711 41 42 43 44 45 41 H 0.000000 42 H 6.128466 0.000000 43 H 10.391951 7.462602 0.000000 44 H 5.479780 4.155135 9.288939 0.000000 45 H 11.553204 9.164756 2.250783 10.217493 0.000000 46 H 8.368607 8.082431 4.773565 7.752322 4.281213 47 H 13.082175 11.134968 4.694802 11.497460 2.449592 48 H 10.391740 10.284614 6.323476 9.390830 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897527 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1208306185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0810080478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3581 769. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 4.04D-15 for 3324 2786. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000719 -0.000003472 -0.000002044 2 9 0.000000499 -0.000003622 -0.000000985 3 9 0.000000150 -0.000000258 -0.000000830 4 8 -0.000000142 0.000001284 0.000000593 5 7 -0.000000979 -0.000001858 0.000003248 6 7 0.000000242 0.000000115 -0.000001410 7 7 -0.000000715 -0.000000032 0.000004096 8 7 -0.000001349 -0.000002716 0.000005152 9 7 -0.000000419 0.000005268 0.000000735 10 6 -0.000000013 -0.000000460 -0.000000007 11 6 0.000000494 -0.000000645 -0.000002028 12 6 -0.000000304 -0.000002142 0.000001212 13 6 0.000000081 -0.000000386 -0.000000115 14 6 0.000000769 0.000001139 -0.000003210 15 6 0.000000498 -0.000000972 -0.000001855 16 6 0.000000284 -0.000001916 -0.000000856 17 6 -0.000000040 0.000001346 0.000000043 18 6 0.000000405 -0.000000637 -0.000001378 19 6 0.000000207 -0.000001989 -0.000001000 20 6 -0.000000057 0.000001416 -0.000000181 21 6 -0.000000622 -0.000002831 0.000003646 22 6 0.000000375 -0.000002399 -0.000001563 23 6 0.000000241 -0.000000303 -0.000000395 24 6 0.000000126 0.000000656 -0.000000977 25 6 -0.000001267 -0.000000613 0.000005319 26 6 0.000000219 0.000000005 -0.000000887 27 6 -0.000000024 0.000002533 -0.000000320 28 6 0.000000152 0.000001225 -0.000000601 29 6 -0.000000073 0.000003773 -0.000000012 30 6 -0.000000143 0.000003032 -0.000000014 31 6 -0.000000213 0.000004438 0.000000387 32 1 0.000000683 -0.000001927 -0.000002529 33 1 -0.000000328 -0.000001703 0.000001652 34 1 -0.000000057 -0.000003266 0.000000802 35 1 0.000000539 0.000002263 -0.000002663 36 1 0.000000728 0.000001326 -0.000003407 37 1 0.000001100 0.000000723 -0.000004618 38 1 -0.000000494 0.000001561 0.000001924 39 1 -0.000000188 0.000002618 0.000000343 40 1 0.000000475 -0.000003261 -0.000001272 41 1 -0.000000120 0.000002697 0.000000039 42 1 -0.000000500 -0.000004411 0.000003023 43 1 0.000000533 -0.000003433 -0.000001614 44 1 -0.000001572 0.000000358 0.000006364 45 1 0.000000365 -0.000001473 -0.000001239 46 1 -0.000000060 0.000003063 -0.000000411 47 1 0.000000085 0.000000660 -0.000000527 48 1 -0.000000289 0.000005226 0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006364 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000067 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= 2.77D-11 DEPred=-3.47D-11 R=-8.00D-01 Trust test=-8.00D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-6.40126823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850071D-03 Quartic linear search produced a step of -0.75744. Iteration 1 RMS(Cart)= 0.00004160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53145 0.00000 0.00000 -0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49525 -0.00000 -0.00000 0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 -0.00000 0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 0.00000 -0.00000 2.83454 R21 2.06093 0.00000 -0.00000 0.00000 -0.00000 2.06093 R22 2.05711 0.00000 -0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 -0.00000 0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 -0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 -0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 -0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 -0.00000 0.00000 2.77136 R34 2.61417 -0.00000 -0.00000 0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 -0.00000 0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 -0.00000 0.00000 2.61188 R37 2.04012 0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 -0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 0.00000 2.64337 R41 2.64285 -0.00000 -0.00000 0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 -0.00000 0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 -0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 -0.00000 0.00000 2.61172 R46 2.04031 0.00000 -0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 -0.00000 0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 -0.00000 0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 -0.00000 0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 -0.00000 0.00000 -0.00000 1.55971 A2 1.86543 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0.00000 0.00000 -0.00000 0.00000 -0.00167 D100 3.14055 -0.00000 0.00000 -0.00000 0.00000 3.14055 D101 -3.13887 -0.00000 -0.00000 0.00000 -0.00000 -3.13887 D102 0.00939 -0.00000 -0.00000 -0.00000 -0.00001 0.00939 D103 0.00287 -0.00000 -0.00000 -0.00000 -0.00000 0.00286 D104 -3.13205 -0.00000 -0.00000 -0.00000 -0.00001 -3.13206 D105 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 0.00000 0.00000 -0.00509 D113 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 -0.00000 0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 -0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.819026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573139 2.602387 2 9 0 -3.555970 -0.942295 1.735034 3 9 0 -6.925334 -0.954865 -1.503824 4 8 0 -0.782275 0.312709 -1.216019 5 7 0 -2.180300 1.986192 0.808069 6 7 0 1.562391 -1.045272 0.237834 7 7 0 -1.971454 2.726883 -0.301194 8 7 0 -3.793210 3.458412 0.801956 9 7 0 8.655601 0.780353 -1.744310 10 6 0 -1.502352 -0.185890 -0.116560 11 6 0 -0.864617 -1.548198 0.272384 12 6 0 -1.373815 0.812792 1.053194 13 6 0 -2.968285 -0.396077 -0.486351 14 6 0 -0.773463 -2.475629 -0.936054 15 6 0 0.490715 -1.367152 0.889004 16 6 0 -3.929219 -0.766715 0.446872 17 6 0 -3.407848 -0.222454 -1.795838 18 6 0 2.654880 -0.936532 1.066524 19 6 0 -5.260993 -0.960881 0.140609 20 6 0 -4.735422 -0.407274 -2.156526 21 6 0 -3.275449 2.425720 1.441484 22 6 0 2.395063 -1.185953 2.386771 23 6 0 -5.638974 -0.773573 -1.176859 24 6 0 3.951086 -0.572954 0.484805 25 6 0 -2.963702 3.596887 -0.256537 26 6 0 5.120249 -0.544616 1.252219 27 6 0 4.025866 -0.245177 -0.872720 28 6 0 6.330429 -0.196215 0.684981 29 6 0 5.231537 0.103922 -1.451153 30 6 0 6.392616 0.130779 -0.673658 31 6 0 7.641087 0.489337 -1.264471 32 1 0 -1.520548 -1.988214 1.024411 33 1 0 -0.330069 1.111115 1.134401 34 1 0 -1.696970 0.379124 1.994475 35 1 0 -0.096416 -2.052470 -1.673607 36 1 0 -1.753596 -2.609422 -1.390746 37 1 0 -0.395686 -3.450283 -0.632537 38 1 0 -1.018354 1.250890 -1.305894 39 1 0 -2.679191 0.058543 -2.541324 40 1 0 -5.972365 -1.243687 0.900821 41 1 0 -5.069642 -0.271715 -3.174084 42 1 0 -3.644209 1.973869 2.347059 43 1 0 3.069486 -1.163944 3.225222 44 1 0 -3.084441 4.355401 -1.011527 45 1 0 5.089808 -0.802372 2.301342 46 1 0 3.122220 -0.267761 -1.463173 47 1 0 7.229039 -0.178091 1.284257 48 1 0 5.281191 0.356709 -2.500367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523450 4.239945 6.279073 0.000000 5 N 4.942793 3.365675 6.042352 2.975223 0.000000 6 N 2.557727 5.333838 8.665046 3.074940 4.850018 7 N 5.855472 4.485508 6.288284 2.842408 1.350076 8 N 7.009335 4.504791 5.882503 4.799312 2.183792 9 N 9.330047 12.813892 15.679106 9.464210 11.197565 10 C 3.789000 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122474 6.343442 2.384345 3.809185 12 C 3.545628 2.882193 6.362571 2.397776 1.444774 13 C 4.969482 2.361838 4.123801 2.411107 2.823411 14 C 3.953886 4.150683 6.362437 2.802371 4.992895 15 C 1.743993 4.155952 7.803423 2.978852 4.287866 16 C 5.207838 1.352592 3.580129 3.719358 3.281414 17 C 6.196303 3.606545 3.604776 2.741573 3.628405 18 C 2.534033 6.246727 9.919050 4.310990 5.655801 19 C 6.517454 2.334446 2.339708 4.849886 4.315253 20 C 7.349435 4.101414 2.349807 4.126779 4.587609 21 C 5.786409 3.392402 5.781424 4.212250 1.339309 22 C 1.710950 5.991571 10.102472 5.032053 5.786947 23 C 7.459577 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619408 11.063319 5.107045 6.651889 25 C 6.974137 4.992125 6.161875 4.057716 2.083613 26 C 4.695258 8.698737 12.363663 6.454997 7.739527 27 C 4.961885 8.048018 10.992303 4.852556 6.805921 28 C 6.066074 9.969961 13.456659 7.379929 8.786954 29 C 6.276554 9.405671 12.203005 6.022027 7.973855 30 C 6.749782 10.292116 13.387890 7.197659 8.895671 31 C 8.172933 11.679927 14.639797 8.425353 10.148677 32 H 2.789930 2.396221 6.055700 3.295273 4.034598 33 H 3.242008 3.870877 7.397704 2.523176 2.072585 34 H 3.183069 2.295504 6.430662 3.338914 2.055196 35 H 4.383797 4.981952 6.918649 2.504768 5.178039 36 H 4.821776 3.974716 5.431135 3.084291 5.112391 37 H 3.909461 4.677904 7.044328 3.827533 5.900462 38 H 5.133267 4.527339 6.308482 0.971594 2.521830 39 H 6.389692 4.478577 4.486996 2.327945 3.896557 40 H 6.934937 2.574046 2.602669 5.817252 4.982015 41 H 8.297131 5.180765 2.588447 4.749431 5.413316 42 H 5.647099 2.981002 5.845731 4.862679 2.124070 43 H 2.443399 6.794590 11.059115 6.061450 6.582267 44 H 7.928019 5.985944 6.572195 4.656731 3.121146 45 H 4.425352 8.665434 12.604213 6.935170 7.928456 46 H 4.888337 7.435170 10.071103 3.955137 6.193187 47 H 6.764520 10.821443 14.447251 8.406747 9.666775 48 H 7.096625 9.885416 12.317166 6.198153 8.323149 6 7 8 9 10 6 N 0.000000 7 N 5.196899 0.000000 8 N 7.020247 2.251859 0.000000 9 N 7.587848 10.899810 12.985699 0.000000 10 C 3.202621 2.956077 4.401436 10.332822 0.000000 11 C 2.478810 4.453133 5.824367 10.006186 1.553662 12 C 3.569106 2.419769 3.593870 10.412314 1.543442 13 C 4.633889 3.283418 4.146966 11.750795 1.526396 14 C 2.979958 5.376277 6.881307 10.008094 2.538848 15 C 1.294650 4.923411 6.453345 8.843726 2.525640 16 C 5.502642 4.074024 4.242202 12.867494 2.558221 17 C 5.432874 3.604965 4.521704 12.105167 2.540123 18 C 1.375531 6.057576 7.807906 6.845227 4.386996 19 C 6.824598 4.961437 4.703395 14.151198 3.846314 20 C 6.767751 4.572167 4.958216 13.449903 3.829258 21 C 6.074640 2.197278 1.320427 12.458189 3.520211 22 C 2.308909 6.449954 7.897879 7.754130 4.738843 23 C 7.344034 5.144966 5.023171 14.389981 4.310597 24 C 2.447436 6.825189 8.736511 5.378927 5.500132 25 C 6.502273 1.320401 1.351911 12.048010 4.057652 26 C 3.733361 7.962917 9.781447 4.820109 6.772081 27 C 2.818189 6.717710 8.812437 4.821393 5.580007 28 C 4.863643 8.856540 10.763737 3.501652 7.873692 29 C 4.199519 7.751478 9.888133 3.502529 6.870982 30 C 5.054205 8.765623 10.816729 2.586377 7.920931 31 C 6.446898 9.916424 11.992859 1.159385 9.239919 32 H 3.318487 4.918606 5.905948 10.903431 2.133195 33 H 3.005868 2.713998 4.196864 9.441327 2.149738 34 H 3.967131 3.295058 3.911309 11.014319 2.193989 35 H 2.723912 5.314273 7.082692 9.199330 2.808055 36 H 4.011809 5.450756 6.766579 10.952944 2.749579 37 H 3.221131 6.383589 7.831411 10.052866 3.485283 38 H 3.783609 2.023950 4.125046 9.695309 1.926942 39 H 5.189715 3.555152 4.896699 11.385682 2.706321 40 H 7.566470 5.763467 5.183457 15.002362 4.704786 41 H 7.498229 5.181106 5.599288 13.839559 4.699082 42 H 6.377518 3.221551 2.147886 13.017263 3.914273 43 H 3.348119 7.279095 8.621774 7.725363 5.746808 44 H 7.233341 2.096517 2.143750 12.294166 4.891554 45 H 4.093865 8.312054 9.965462 5.620250 7.048608 46 H 2.435368 6.021927 8.175472 5.638784 4.817337 47 H 5.827341 9.777607 11.616657 3.482229 8.843050 48 H 4.826258 7.940714 10.142516 3.483926 7.210645 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056797 0.000000 15 C 1.499975 2.873254 3.846982 2.481472 0.000000 16 C 3.167483 3.064727 1.389845 3.845994 4.482391 17 C 3.535981 3.650480 1.392163 3.571555 4.870062 18 C 3.659461 4.392118 5.858626 4.258248 2.213720 19 C 4.437389 4.369082 2.443070 4.857117 5.814404 20 C 4.710037 4.805337 2.431539 4.633008 6.124470 21 C 4.792800 2.523592 3.431245 5.994651 5.373556 22 C 3.902226 4.469659 6.135490 4.769066 2.429543 23 C 5.049241 5.067669 2.784220 5.160250 6.495631 24 C 4.918051 5.531540 6.989430 5.287757 3.573275 25 C 5.581918 3.463282 3.999575 6.491097 6.155238 26 C 6.147022 6.637397 8.274604 6.576716 4.716044 27 C 5.189022 5.829665 7.006440 5.292682 4.106067 28 C 7.332584 7.778757 9.374329 7.634708 5.959444 29 C 6.546998 7.099643 8.271513 6.555870 5.487786 30 C 7.508754 7.985275 9.377587 7.629869 6.286346 31 C 8.880343 9.313682 10.674653 8.927684 7.694922 32 H 1.090598 2.804994 2.629305 2.153864 2.109321 33 H 2.846183 1.088576 3.443639 4.165106 2.622159 34 H 2.715323 1.085590 2.893385 4.194100 3.009571 35 H 2.152047 4.156551 3.521484 1.086941 2.716866 36 H 2.163905 4.222396 2.681846 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727678 38 H 3.217062 2.425609 2.680743 3.752825 3.734838 39 H 3.713657 3.897878 2.124422 3.553972 4.883448 40 H 5.155264 5.039740 3.415726 5.649812 6.464270 41 H 5.584782 5.718843 3.413953 5.321951 6.973252 42 H 4.943214 2.859524 3.755227 6.230413 5.512345 43 H 4.933971 5.326173 7.128820 5.814206 3.485579 44 H 6.436500 4.442904 4.781825 7.211746 7.010091 45 H 6.334675 6.778278 8.536344 6.903511 4.844102 46 H 4.532830 5.264412 6.169676 4.508756 3.696785 47 H 8.270934 8.662813 10.352197 8.616757 6.853838 48 H 7.006267 7.558102 8.525069 6.864987 6.116224 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615374 6.742381 0.000000 19 C 1.380260 2.780153 7.969878 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407097 4.184568 6.827454 4.135666 4.806564 22 C 6.628387 7.217778 1.368491 7.981923 8.490684 23 C 2.357925 2.380082 8.593448 1.383357 1.382146 24 C 7.882778 7.712204 1.466539 9.226666 9.080722 25 C 4.524160 4.141748 7.339676 5.119426 4.773076 26 C 9.087947 9.062167 2.503222 10.448882 10.429413 27 C 8.080637 7.490845 2.473508 9.369355 8.856331 28 C 10.278256 10.049337 3.768727 11.629364 11.426801 29 C 9.395742 8.652416 3.749721 10.665866 10.004957 30 C 10.421197 9.870823 4.258879 11.732917 11.239289 31 C 11.763433 11.084582 5.685851 13.059137 12.440967 32 H 2.761758 3.825391 4.306044 3.978372 4.790945 33 H 4.117380 4.453923 3.620413 5.440110 5.704634 34 H 2.948043 4.201841 4.640113 4.234937 5.203981 35 H 4.565083 3.785431 4.040206 5.581739 4.945732 36 H 3.392012 2.932280 5.317086 4.167082 3.785124 37 H 4.566456 4.565662 4.302523 5.519609 5.515048 38 H 3.951715 2.849643 4.889359 4.998428 4.158086 39 H 3.342594 1.079652 6.516062 3.859753 2.143161 40 H 2.146629 3.858968 8.634302 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347049 4.695029 7.056113 4.011878 5.209882 43 H 7.540483 8.249442 2.209884 8.885547 9.510644 44 H 5.392277 4.655802 8.078531 5.858981 5.169123 45 H 9.207778 9.451631 2.733431 10.575110 10.796473 46 H 7.322569 6.538693 2.658012 8.563340 7.889407 47 H 11.205106 11.073947 4.641720 12.566685 12.451500 48 H 9.735499 8.736772 4.614401 10.947531 10.051589 21 22 23 24 25 21 C 0.000000 22 C 6.789142 0.000000 23 C 4.762085 8.798595 0.000000 24 C 7.882264 2.532677 9.735021 0.000000 25 C 2.086167 7.653692 5.206245 8.108727 0.000000 26 C 8.907662 3.020788 11.032394 1.398810 9.207532 27 C 8.111623 3.764154 9.684050 1.398536 7.999700 28 C 9.985976 4.400315 12.127093 2.417286 10.082408 29 C 9.280458 4.943584 10.909319 2.417778 8.988318 30 C 10.159333 5.203887 12.076018 2.792551 9.986419 31 C 11.412385 6.607491 13.340264 4.219542 11.096592 32 H 4.768275 4.222755 4.825181 5.677404 5.909050 33 H 3.240023 3.777737 6.089207 4.646112 3.879406 34 H 2.643094 4.398648 5.188975 5.923352 4.126216 35 H 6.313813 4.842002 5.709841 4.819749 6.491892 36 H 5.974130 5.788547 4.302587 6.341001 6.424100 37 H 6.864547 4.693793 5.912117 5.331219 7.509906 38 H 3.744701 5.587969 5.046308 5.588233 3.223233 39 H 4.671382 7.182127 3.363702 7.315519 4.221502 40 H 4.585872 8.498543 2.156134 9.954790 5.815727 41 H 5.639039 9.353115 2.136565 9.739186 5.283290 42 H 1.077135 6.816074 4.893416 8.224525 3.142609 43 H 7.505038 1.076257 9.765653 2.938771 8.437269 44 H 3.126886 8.501765 5.732307 8.719308 1.077002 45 H 9.007633 2.723248 11.278540 2.156183 9.526554 46 H 7.524762 4.024165 8.780452 2.138874 7.309577 47 H 10.823530 5.059510 13.114779 3.397059 10.977999 48 H 9.645469 5.881637 11.057993 3.397750 9.138478 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799710 6.115553 8.060044 7.489734 8.366106 33 H 5.697481 4.984198 6.802450 6.215384 7.030265 34 H 6.919445 6.431283 8.153829 7.742887 8.521855 35 H 6.168280 4.571753 7.093162 5.752095 6.919104 36 H 7.648427 6.265795 8.688134 7.493863 8.624598 37 H 6.513121 5.466306 7.587188 6.705829 7.675072 38 H 6.888413 5.279205 7.749988 6.355925 7.521758 39 H 8.694023 6.916232 9.573254 7.985622 9.262347 40 H 11.120174 10.203288 12.349191 11.527153 12.540370 41 H 11.113078 9.382176 12.035767 10.451023 11.738717 42 H 9.184616 8.609367 10.342397 9.833718 10.642348 43 H 2.912376 4.307194 4.245359 5.305698 5.284011 44 H 9.820980 8.470008 10.594108 9.350072 10.381531 45 H 1.080751 3.393687 2.125838 3.862988 3.379158 46 H 3.382621 1.079685 3.861643 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347487 3.321924 0.000000 34 H 9.891016 2.564457 1.773120 0.000000 35 H 8.154577 3.051489 4.236482 4.682868 0.000000 36 H 9.893348 2.504635 4.716482 4.516009 1.771004 37 H 8.972718 2.479604 4.892108 4.822747 1.768408 38 H 8.692963 4.021730 2.539353 3.480363 3.449257 39 H 10.407886 4.271549 4.487453 4.651988 3.446743 40 H 13.893090 4.515337 6.118427 4.701978 6.465957 41 H 12.875887 5.759323 6.552772 6.205845 5.491402 42 H 11.941730 4.685877 3.632962 2.541509 6.705521 43 H 6.617418 5.156685 4.593952 5.158963 5.900079 44 H 11.403832 6.843410 4.766232 5.174157 7.101229 45 H 4.570838 6.836196 5.865002 6.895684 6.652810 46 H 4.586158 5.541059 4.535085 5.966438 3.686337 47 H 2.666694 8.938643 7.669721 8.971540 8.119393 48 H 2.667235 8.011640 6.728069 8.300532 5.950322 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930622 4.789796 0.000000 39 H 3.049360 4.601056 2.388798 0.000000 40 H 4.991445 6.190283 5.969483 4.938538 0.000000 41 H 4.431854 6.197468 4.713957 2.494737 4.285381 42 H 6.209039 6.989443 4.556521 5.338166 4.226651 43 H 6.830717 5.667192 6.562992 8.233760 9.336180 44 H 7.100966 8.264486 3.740769 4.579028 6.583842 45 H 7.983052 6.760896 7.384963 9.195103 11.159206 46 H 5.409455 4.816021 4.413093 5.909759 9.447348 47 H 9.682704 8.515736 8.761869 10.623751 13.249890 48 H 7.714754 7.085824 6.473839 7.966069 11.864732 41 42 43 44 45 41 H 0.000000 42 H 6.128420 0.000000 43 H 10.391948 7.462623 0.000000 44 H 5.479770 4.155134 9.288920 0.000000 45 H 11.553194 9.164751 2.250775 10.217439 0.000000 46 H 8.368622 8.082533 4.773570 7.752435 4.281213 47 H 13.082168 11.134990 4.694798 11.497436 2.449592 48 H 10.391754 10.284722 6.323480 9.390951 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475255 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897536 0.0621762 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1201785958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0803560143 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2722 1911. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1294 810. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000668 -0.000003428 -0.000002096 2 9 0.000000393 -0.000003608 -0.000000970 3 9 0.000000228 -0.000000242 -0.000000777 4 8 -0.000000189 0.000001409 0.000000655 5 7 -0.000000720 -0.000001922 0.000002932 6 7 0.000000318 0.000000240 -0.000001405 7 7 -0.000001025 -0.000000283 0.000004016 8 7 -0.000001113 -0.000002413 0.000005170 9 7 -0.000000431 0.000005325 0.000000751 10 6 0.000000082 -0.000000337 -0.000000085 11 6 0.000000503 -0.000000658 -0.000001971 12 6 -0.000000192 -0.000001922 0.000001353 13 6 0.000000051 -0.000000306 -0.000000227 14 6 0.000000766 0.000001005 -0.000003267 15 6 0.000000458 -0.000001102 -0.000001776 16 6 0.000000229 -0.000001918 -0.000000692 17 6 -0.000000056 0.000001298 0.000000023 18 6 0.000000352 -0.000000660 -0.000001323 19 6 0.000000321 -0.000001963 -0.000000893 20 6 -0.000000017 0.000001384 -0.000000150 21 6 -0.000000744 -0.000003003 0.000003793 22 6 0.000000472 -0.000002418 -0.000001614 23 6 0.000000118 -0.000000277 -0.000000631 24 6 0.000000196 0.000000685 -0.000000871 25 6 -0.000001254 -0.000000649 0.000005299 26 6 0.000000219 -0.000000085 -0.000000925 27 6 -0.000000016 0.000002635 -0.000000394 28 6 0.000000062 0.000001171 -0.000000446 29 6 -0.000000202 0.000003779 -0.000000041 30 6 -0.000000143 0.000003078 -0.000000014 31 6 -0.000000165 0.000004362 0.000000336 32 1 0.000000673 -0.000001916 -0.000002529 33 1 -0.000000335 -0.000001680 0.000001747 34 1 -0.000000080 -0.000003354 0.000000738 35 1 0.000000562 0.000002275 -0.000002690 36 1 0.000000774 0.000001343 -0.000003378 37 1 0.000001088 0.000000731 -0.000004623 38 1 -0.000000571 0.000001470 0.000001905 39 1 -0.000000188 0.000002625 0.000000373 40 1 0.000000430 -0.000003259 -0.000001253 41 1 -0.000000117 0.000002689 0.000000041 42 1 -0.000000557 -0.000004494 0.000003068 43 1 0.000000537 -0.000003437 -0.000001647 44 1 -0.000001562 0.000000361 0.000006357 45 1 0.000000382 -0.000001517 -0.000001267 46 1 -0.000000031 0.000003084 -0.000000414 47 1 0.000000115 0.000000630 -0.000000522 48 1 -0.000000289 0.000005271 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006357 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000035 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -1.46D-11 DEPred=-1.82D-11 R= 8.00D-01 Trust test= 8.00D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-5.29156107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53145 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49525 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 -0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64339 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 0.00000 0.00000 -0.00000 -0.00000 1.92978 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88990 -0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 -0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 -0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92432 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A79 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A80 2.09160 -0.00000 0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 -0.00000 0.00000 -0.00000 -0.00000 0.00555 D2 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13681 -0.00000 0.00000 -0.00001 -0.00001 3.13680 D5 -2.88293 -0.00000 0.00000 -0.00001 -0.00001 -2.88294 D6 -0.80603 -0.00000 0.00000 -0.00002 -0.00002 -0.80605 D7 1.31714 -0.00000 0.00000 -0.00001 -0.00001 1.31713 D8 3.02620 0.00000 0.00000 0.00001 0.00001 3.02621 D9 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D10 -1.01322 0.00000 0.00000 0.00002 0.00002 -1.01321 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0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 0.00001 0.00001 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 -0.00001 -0.00001 3.13307 D112 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000396 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-4.373341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573181 2.602389 2 9 0 -3.555966 -0.942245 1.735049 3 9 0 -6.925346 -0.954852 -1.503793 4 8 0 -0.782274 0.312670 -1.216045 5 7 0 -2.180271 1.986193 0.808031 6 7 0 1.562382 -1.045278 0.237842 7 7 0 -1.971443 2.726857 -0.301253 8 7 0 -3.793153 3.458443 0.801933 9 7 0 8.655571 0.780438 -1.744286 10 6 0 -1.502347 -0.185907 -0.116574 11 6 0 -0.864624 -1.548215 0.272388 12 6 0 -1.373793 0.812790 1.053165 13 6 0 -2.968285 -0.396086 -0.486351 14 6 0 -0.773473 -2.475661 -0.936038 15 6 0 0.490709 -1.367172 0.889009 16 6 0 -3.929219 -0.766689 0.446885 17 6 0 -3.407852 -0.222491 -1.795841 18 6 0 2.654873 -0.936548 1.066531 19 6 0 -5.260997 -0.960847 0.140633 20 6 0 -4.735430 -0.407305 -2.156519 21 6 0 -3.275393 2.425754 1.441468 22 6 0 2.395060 -1.185989 2.386775 23 6 0 -5.638981 -0.773568 -1.176839 24 6 0 3.951075 -0.572953 0.484815 25 6 0 -2.963673 3.596881 -0.256586 26 6 0 5.120253 -0.544701 1.252208 27 6 0 4.025834 -0.245072 -0.872686 28 6 0 6.330429 -0.196278 0.684974 29 6 0 5.231501 0.104049 -1.451116 30 6 0 6.392595 0.130823 -0.673641 31 6 0 7.641062 0.489403 -1.264450 32 1 0 -1.520560 -1.988217 1.024419 33 1 0 -0.330043 1.111106 1.134360 34 1 0 -1.696943 0.379138 1.994454 35 1 0 -0.096416 -2.052519 -1.673593 36 1 0 -1.753605 -2.609450 -1.390735 37 1 0 -0.395709 -3.450316 -0.632508 38 1 0 -1.018357 1.250848 -1.305939 39 1 0 -2.679195 0.058479 -2.541337 40 1 0 -5.972369 -1.243625 0.900855 41 1 0 -5.069652 -0.271769 -3.174080 42 1 0 -3.644137 1.973927 2.347062 43 1 0 3.069483 -1.163985 3.225225 44 1 0 -3.084419 4.355381 -1.011589 45 1 0 5.089828 -0.802546 2.301310 46 1 0 3.122176 -0.267593 -1.463123 47 1 0 7.229051 -0.178221 1.284233 48 1 0 5.281139 0.356919 -2.500311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430259 0.000000 3 F 8.720032 4.673647 0.000000 4 O 4.523474 4.239945 6.279072 0.000000 5 N 4.942820 3.365657 6.042351 2.975224 0.000000 6 N 2.557727 5.333829 8.665044 3.074934 4.849988 7 N 5.855507 4.485482 6.288262 2.842405 1.350076 8 N 7.009355 4.504777 5.882532 4.799325 2.183792 9 N 9.330046 12.813862 15.679096 9.464184 11.197484 10 C 3.789016 2.866689 5.650183 1.405675 2.456113 11 C 2.830615 3.122483 6.343442 2.384346 3.809183 12 C 3.545654 2.882186 6.362573 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411107 2.823410 14 C 3.953874 4.150704 6.362448 2.802369 4.992895 15 C 1.743993 4.155951 7.803421 2.978860 4.287860 16 C 5.207842 1.352592 3.580129 3.719357 3.281403 17 C 6.196308 3.606545 3.604776 2.741572 3.628414 18 C 2.534032 6.246717 9.919047 4.310995 5.655781 19 C 6.517454 2.334446 2.339707 4.849884 4.315244 20 C 7.349437 4.101414 2.349807 4.126778 4.587617 21 C 5.786424 3.392393 5.781455 4.212261 1.339309 22 C 1.710950 5.991566 10.102470 5.032070 5.786953 23 C 7.459577 3.584201 1.339588 4.976852 4.849604 24 C 3.972343 7.619392 11.063315 5.107039 6.651850 25 C 6.974168 4.992102 6.161871 4.057722 2.083613 26 C 4.695259 8.698733 12.363665 6.455012 7.739533 27 C 4.961883 8.047982 10.992289 4.852511 6.805813 28 C 6.066074 9.969951 13.456660 7.379935 8.786941 29 C 6.276552 9.405634 12.202990 6.021982 7.973743 30 C 6.749781 10.292090 13.387882 7.197639 8.895604 31 C 8.172932 11.679899 14.639788 8.425328 10.148603 32 H 2.789927 2.396233 6.055693 3.295273 4.034597 33 H 3.242046 3.870873 7.397706 2.523176 2.072586 34 H 3.183086 2.295498 6.430665 3.338913 2.055196 35 H 4.383785 4.981971 6.918670 2.504770 5.178041 36 H 4.821768 3.974746 5.431149 3.084280 5.112391 37 H 3.909439 4.677924 7.044334 3.827533 5.900461 38 H 5.133302 4.527330 6.308468 0.971594 2.521833 39 H 6.389698 4.478577 4.486996 2.327944 3.896572 40 H 6.934936 2.574046 2.602669 5.817251 4.982002 41 H 8.297132 5.180765 2.588448 4.749429 5.413328 42 H 5.647104 2.981005 5.845781 4.862691 2.124069 43 H 2.443400 6.794584 11.059112 6.061470 6.582277 44 H 7.928053 5.985918 6.572181 4.656736 3.121146 45 H 4.425354 8.665444 12.604221 6.935205 7.928511 46 H 4.888332 7.435122 10.071081 3.955057 6.193031 47 H 6.764522 10.821440 14.447256 8.406765 9.666789 48 H 7.096622 9.885369 12.317145 6.198086 8.322998 6 7 8 9 10 6 N 0.000000 7 N 5.196878 0.000000 8 N 7.020218 2.251859 0.000000 9 N 7.587846 10.899740 12.985595 0.000000 10 C 3.202608 2.956070 4.401447 10.332792 0.000000 11 C 2.478809 4.453128 5.824373 10.006184 1.553662 12 C 3.569074 2.419770 3.593870 10.412249 1.543441 13 C 4.633881 3.283402 4.146985 11.750773 1.526396 14 C 2.979968 5.376270 6.881323 10.008113 2.538849 15 C 1.294650 4.923412 6.453341 8.843724 2.525640 16 C 5.502635 4.073998 4.242207 12.867470 2.558222 17 C 5.432869 3.604957 4.521744 12.105152 2.540123 18 C 1.375530 6.057571 7.807880 6.845226 4.386990 19 C 6.824593 4.961410 4.703404 14.151179 3.846314 20 C 6.767748 4.572155 4.958260 13.449892 3.829258 21 C 6.074607 2.197277 1.320427 12.458090 3.520221 22 C 2.308910 6.449977 7.897876 7.754129 4.738850 23 C 7.344031 5.144945 5.023200 14.389968 4.310597 24 C 2.447436 6.825165 8.736463 5.378926 5.500117 25 C 6.502251 1.320401 1.351911 12.047923 4.057654 26 C 3.733358 7.962944 9.781448 4.820109 6.772085 27 C 2.818190 6.717605 8.812317 4.821393 5.579963 28 C 4.863640 8.856548 10.763716 3.501652 7.873688 29 C 4.199519 7.751367 9.888001 3.502529 6.870938 30 C 5.054203 8.765568 10.816646 2.586377 7.920906 31 C 6.446896 9.916360 11.992764 1.159385 9.239891 32 H 3.318489 4.918600 5.905954 10.903432 2.133194 33 H 3.005829 2.714006 4.196860 9.441251 2.149738 34 H 3.967096 3.295058 3.911307 11.014254 2.193988 35 H 2.723918 5.314271 7.082712 9.199344 2.808059 36 H 4.011815 5.450742 6.766600 10.952958 2.749577 37 H 3.221154 6.383583 7.831424 10.052910 3.485284 38 H 3.783605 2.023948 4.125057 9.695274 1.926940 39 H 5.189710 3.555155 4.896745 11.385669 2.706321 40 H 7.566466 5.763437 5.183456 15.002342 4.704787 41 H 7.498226 5.181099 5.599340 13.839552 4.699082 42 H 6.377480 3.221550 2.147887 13.017157 3.914287 43 H 3.348119 7.279123 8.621773 7.725361 5.746816 44 H 7.233323 2.096517 2.143750 12.294082 4.891554 45 H 4.093860 8.312133 9.965516 5.620250 7.048629 46 H 2.435371 6.021762 8.175304 5.638785 4.817269 47 H 5.827338 9.777645 11.616666 3.482228 8.843056 48 H 4.826260 7.940554 10.142339 3.483926 7.210586 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056804 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167488 3.064725 1.389845 3.846011 4.482390 17 C 3.535976 3.650485 1.392163 3.571553 4.870060 18 C 3.659461 4.392096 5.858622 4.258252 2.213720 19 C 4.437393 4.369080 2.443070 4.857134 5.814403 20 C 4.710033 4.805342 2.431540 4.633009 6.124468 21 C 4.792806 2.523592 3.431266 5.994666 5.373548 22 C 3.902226 4.469662 6.135493 4.769060 2.429543 23 C 5.049240 5.067671 2.784220 5.160260 6.495629 24 C 4.918050 5.531503 6.989420 5.287766 3.573275 25 C 5.581920 3.463283 3.999575 6.491102 6.155239 26 C 6.147019 6.637396 8.274608 6.576704 4.716042 27 C 5.189022 5.829574 7.006409 5.292720 4.106067 28 C 7.332581 7.778741 9.374327 7.634703 5.959442 29 C 6.546997 7.099552 8.271481 6.555907 5.487785 30 C 7.508752 7.985218 9.377568 7.629884 6.286344 31 C 8.880340 9.313620 10.674632 8.927701 7.694920 32 H 1.090598 2.804997 2.629300 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165102 2.622154 34 H 2.715319 1.085590 2.893386 4.194099 3.009557 35 H 2.152047 4.156549 3.521498 1.086941 2.716863 36 H 2.163905 4.222396 2.681853 1.088718 3.431826 37 H 2.157940 4.687453 3.995977 1.088480 2.727680 38 H 3.217064 2.425613 2.680734 3.752821 3.734850 39 H 3.713648 3.897885 2.124422 3.553959 4.883446 40 H 5.155270 5.039737 3.415726 5.649833 6.464270 41 H 5.584776 5.718850 3.413953 5.321948 6.973250 42 H 4.943222 2.859523 3.755259 6.230433 5.512333 43 H 4.933971 5.326179 7.128823 5.814199 3.485580 44 H 6.436500 4.442905 4.781820 7.211749 7.010095 45 H 6.334669 6.778316 8.536360 6.903479 4.844098 46 H 4.532831 5.264282 6.169628 4.508820 3.696784 47 H 8.270930 8.662818 10.352203 8.616741 6.853836 48 H 7.006268 7.557984 8.525025 6.865040 6.116224 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742379 0.000000 19 C 1.380260 2.780152 7.969872 0.000000 20 C 2.748972 1.388059 8.079896 2.420648 0.000000 21 C 3.407107 4.184605 6.827423 4.135682 4.806605 22 C 6.628385 7.217782 1.368491 7.981919 8.490686 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882767 7.712199 1.466539 9.226657 9.080719 25 C 4.524146 4.141763 7.339664 5.119410 4.773088 26 C 9.087947 9.062174 2.503222 10.448881 10.429419 27 C 8.080608 7.490821 2.473507 9.369331 8.856313 28 C 10.278250 10.049340 3.768726 11.629360 11.426804 29 C 9.395711 8.652391 3.749720 10.665841 10.004938 30 C 10.421178 9.870811 4.258878 11.732901 11.239281 31 C 11.763411 11.084568 5.685850 13.059119 12.440957 32 H 2.761760 3.825379 4.306044 3.978371 4.790933 33 H 4.117379 4.453927 3.620388 5.440109 5.704638 34 H 2.948041 4.201845 4.640084 4.234937 5.203986 35 H 4.565103 3.785440 4.040205 5.581761 4.945746 36 H 3.392037 2.932271 5.317088 4.167106 3.785122 37 H 4.566469 4.565655 4.302535 5.519622 5.515044 38 H 3.951704 2.849634 4.889369 4.998415 4.158075 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347076 4.695075 7.056072 4.011915 5.209935 43 H 7.540481 8.249447 2.209884 8.885543 9.510647 44 H 5.392257 4.655811 8.078525 5.858958 5.169128 45 H 9.207789 9.451649 2.733430 10.575119 10.796487 46 H 7.322527 6.538654 2.658011 8.563306 7.889378 47 H 11.205108 11.073957 4.641720 12.566687 12.451509 48 H 9.735458 8.736735 4.614400 10.947498 10.051561 21 22 23 24 25 21 C 0.000000 22 C 6.789133 0.000000 23 C 4.762115 8.798593 0.000000 24 C 7.882213 2.532676 9.735015 0.000000 25 C 2.086167 7.653706 5.206242 8.108695 0.000000 26 C 8.907654 3.020790 11.032397 1.398810 9.207552 27 C 8.111506 3.764151 9.684031 1.398536 7.999587 28 C 9.985947 4.400316 12.127093 2.417286 10.082407 29 C 9.280334 4.943582 10.909300 2.417778 8.988195 30 C 10.159251 5.203886 12.076007 2.792550 9.986353 31 C 11.412293 6.607490 13.340252 4.219541 11.096513 32 H 4.768282 4.222754 4.825174 5.677405 5.909049 33 H 3.240016 3.777747 6.089209 4.646067 3.879409 34 H 2.643091 4.398639 5.188978 5.923310 4.126215 35 H 6.313829 4.841994 5.709861 4.819753 6.491902 36 H 5.974152 5.788543 4.302600 6.341007 6.424103 37 H 6.864558 4.693786 5.912122 5.331243 7.509909 38 H 3.744711 5.587998 5.046295 5.588229 3.223239 39 H 4.671422 7.182134 3.363702 7.315517 4.221528 40 H 4.585879 8.498538 2.156133 9.954780 5.815704 41 H 5.639085 9.353118 2.136565 9.739186 5.283310 42 H 1.077135 6.816051 4.893465 8.224465 3.142609 43 H 7.505030 1.076257 9.765651 2.938770 8.437288 44 H 3.126887 8.501785 5.732295 8.719283 1.077002 45 H 9.007672 2.723253 11.278550 2.156183 9.526629 46 H 7.524603 4.024160 8.780424 2.138874 7.309408 47 H 10.823528 5.059513 13.114785 3.397059 10.978030 48 H 9.645306 5.881634 11.057965 3.397750 9.138303 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382063 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799707 6.115557 8.060042 7.489737 8.366107 33 H 5.697483 4.984086 6.802432 6.215273 7.030198 34 H 6.919435 6.431198 8.153806 7.742801 8.521797 35 H 6.168263 4.571789 7.093152 5.752128 6.919114 36 H 7.648415 6.265825 8.688127 7.493892 8.624609 37 H 6.513109 5.466380 7.587189 6.705901 7.675110 38 H 6.888443 5.279142 7.750004 6.355859 7.521733 39 H 8.694033 6.916209 9.573260 7.985597 9.262337 40 H 11.120172 10.203265 12.349185 11.527128 12.540354 41 H 11.113086 9.382163 12.035773 10.451009 11.738712 42 H 9.184592 8.609250 10.342354 9.833593 10.642258 43 H 2.912381 4.307190 4.245362 5.305694 5.284009 44 H 9.821010 8.469897 10.594116 9.349948 10.381469 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140646 3.862302 1.080259 3.398826 2.151380 48 H 3.862668 2.141809 3.398982 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347414 3.321930 0.000000 34 H 9.890953 2.564459 1.773120 0.000000 35 H 8.154589 3.051489 4.236473 4.682864 0.000000 36 H 9.893361 2.504638 4.716478 4.516013 1.771004 37 H 8.972760 2.479602 4.892106 4.822744 1.768409 38 H 8.692931 4.021730 2.539362 3.480366 3.449258 39 H 10.407874 4.271535 4.487459 4.651993 3.446744 40 H 13.893071 4.515340 6.118425 4.701977 6.465981 41 H 12.875881 5.759309 6.552777 6.205851 5.491412 42 H 11.941631 4.685888 3.632950 2.541505 6.705539 43 H 6.617417 5.156685 4.593967 5.158958 5.900070 44 H 11.403757 6.843407 4.766236 5.174156 7.101240 45 H 4.570839 6.836189 5.865052 6.895709 6.652774 46 H 4.586158 5.541065 4.534925 5.966323 3.686406 47 H 2.666694 8.938640 7.669728 8.971535 8.119372 48 H 2.667234 8.011646 6.727926 8.300424 5.950374 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930607 4.789795 0.000000 39 H 3.049335 4.601041 2.388794 0.000000 40 H 4.991476 6.190301 5.969470 4.938537 0.000000 41 H 4.431844 6.197459 4.713947 2.494737 4.285381 42 H 6.209072 6.989459 4.556531 5.338211 4.226680 43 H 6.830712 5.667183 6.563025 8.233769 9.336174 44 H 7.100964 8.264489 3.740773 4.579051 6.583811 45 H 7.983023 6.760849 7.385024 9.195124 11.159213 46 H 5.409507 4.816135 4.412979 5.909718 9.447316 47 H 9.682687 8.515719 8.761905 10.623764 13.249890 48 H 7.714798 7.085924 6.473738 7.966032 11.864700 41 42 43 44 45 41 H 0.000000 42 H 6.128478 0.000000 43 H 10.391952 7.462598 0.000000 44 H 5.479784 4.155135 9.288946 0.000000 45 H 11.553209 9.164771 2.250788 10.217525 0.000000 46 H 8.368598 8.082383 4.773563 7.752264 4.281213 47 H 13.082179 11.134971 4.694804 11.497479 2.449593 48 H 10.391731 10.284566 6.323474 9.390770 4.943330 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1211122962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0812897274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000004 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3458 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 5 cycles NFock= 5 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 0.000000675 -0.000003449 -0.000002095 2 9 0.000000512 -0.000003652 -0.000000922 3 9 0.000000131 -0.000000267 -0.000000839 4 8 -0.000000161 0.000001344 0.000000555 5 7 -0.000000761 -0.000001795 0.000003081 6 7 0.000000290 0.000000071 -0.000001355 7 7 -0.000000860 0.000000071 0.000004030 8 7 -0.000001366 -0.000002553 0.000005059 9 7 -0.000000329 0.000005315 0.000000690 10 6 -0.000000022 -0.000000477 -0.000000047 11 6 0.000000553 -0.000000659 -0.000002015 12 6 -0.000000270 -0.000002195 0.000001235 13 6 0.000000163 -0.000000349 -0.000000201 14 6 0.000000752 0.000001145 -0.000003160 15 6 0.000000447 -0.000000977 -0.000001822 16 6 0.000000352 -0.000001910 -0.000000775 17 6 -0.000000107 0.000001343 -0.000000035 18 6 0.000000506 -0.000000530 -0.000001305 19 6 0.000000045 -0.000002011 -0.000001030 20 6 -0.000000019 0.000001419 -0.000000140 21 6 -0.000000764 -0.000002848 0.000003668 22 6 0.000000409 -0.000002459 -0.000001675 23 6 0.000000318 -0.000000261 -0.000000482 24 6 0.000000077 0.000000628 -0.000000966 25 6 -0.000001132 -0.000000788 0.000005397 26 6 0.000000232 0.000000009 -0.000000949 27 6 -0.000000007 0.000002537 -0.000000281 28 6 0.000000131 0.000001242 -0.000000741 29 6 0.000000067 0.000003786 0.000000073 30 6 -0.000000059 0.000003047 -0.000000050 31 6 -0.000000499 0.000004340 0.000000530 32 1 0.000000659 -0.000001922 -0.000002526 33 1 -0.000000331 -0.000001712 0.000001623 34 1 -0.000000075 -0.000003298 0.000000888 35 1 0.000000551 0.000002284 -0.000002675 36 1 0.000000698 0.000001322 -0.000003428 37 1 0.000001098 0.000000730 -0.000004617 38 1 -0.000000470 0.000001532 0.000001945 39 1 -0.000000206 0.000002595 0.000000372 40 1 0.000000475 -0.000003265 -0.000001241 41 1 -0.000000113 0.000002689 0.000000094 42 1 -0.000000557 -0.000004453 0.000003148 43 1 0.000000529 -0.000003432 -0.000001619 44 1 -0.000001583 0.000000331 0.000006404 45 1 0.000000352 -0.000001474 -0.000001242 46 1 -0.000000077 0.000003068 -0.000000412 47 1 0.000000052 0.000000663 -0.000000538 48 1 -0.000000305 0.000005223 0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006404 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000066 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= -4.96D-11 DEPred=-4.37D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.91047889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850071D-03 Quartic linear search produced a step of -0.15566. Iteration 1 RMS(Cart)= 0.00001204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 -0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53145 0.00000 0.00000 0.00000 0.00000 2.53145 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 -0.00000 -0.00000 -0.00000 2.49520 R13 2.49525 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 -0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 -0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 -0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 -0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 -0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 -0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 -0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 -0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 0.00000 2.64337 R41 2.64285 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 -0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 -0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 -0.00000 0.00000 0.00000 2.04031 R47 2.64339 -0.00000 -0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 -0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 -0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -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 0.000051 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.490748D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573164 2.602394 2 9 0 -3.555967 -0.942260 1.735044 3 9 0 -6.925340 -0.954858 -1.503806 4 8 0 -0.782270 0.312678 -1.216035 5 7 0 -2.180279 1.986194 0.808040 6 7 0 1.562384 -1.045278 0.237843 7 7 0 -1.971440 2.726866 -0.301237 8 7 0 -3.793171 3.458433 0.801929 9 7 0 8.655575 0.780415 -1.744300 10 6 0 -1.502348 -0.185903 -0.116568 11 6 0 -0.864622 -1.548211 0.272393 12 6 0 -1.373800 0.812791 1.053174 13 6 0 -2.968284 -0.396085 -0.486351 14 6 0 -0.773470 -2.475655 -0.936035 15 6 0 0.490711 -1.367166 0.889013 16 6 0 -3.929218 -0.766698 0.446880 17 6 0 -3.407848 -0.222481 -1.795840 18 6 0 2.654875 -0.936542 1.066532 19 6 0 -5.260994 -0.960859 0.140624 20 6 0 -4.735424 -0.407297 -2.156523 21 6 0 -3.275412 2.425745 1.441466 22 6 0 2.395061 -1.185972 2.386778 23 6 0 -5.638977 -0.773571 -1.176847 24 6 0 3.951077 -0.572953 0.484813 25 6 0 -2.963678 3.596882 -0.256578 26 6 0 5.120256 -0.544696 1.252206 27 6 0 4.025836 -0.245082 -0.872690 28 6 0 6.330431 -0.196279 0.684969 29 6 0 5.231503 0.104034 -1.451123 30 6 0 6.392597 0.130812 -0.673649 31 6 0 7.641064 0.489386 -1.264461 32 1 0 -1.520557 -1.988214 1.024423 33 1 0 -0.330051 1.111108 1.134375 34 1 0 -1.696954 0.379136 1.994461 35 1 0 -0.096414 -2.052512 -1.673589 36 1 0 -1.753602 -2.609444 -1.390732 37 1 0 -0.395705 -3.450310 -0.632505 38 1 0 -1.018351 1.250857 -1.305924 39 1 0 -2.679190 0.058496 -2.541333 40 1 0 -5.972368 -1.243645 0.900842 41 1 0 -5.069645 -0.271754 -3.174083 42 1 0 -3.644164 1.973910 2.347053 43 1 0 3.069484 -1.163961 3.225228 44 1 0 -3.084419 4.355386 -1.011579 45 1 0 5.089830 -0.802533 2.301309 46 1 0 3.122178 -0.267606 -1.463127 47 1 0 7.229054 -0.178218 1.284227 48 1 0 5.281141 0.356895 -2.500320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430259 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523465 4.239945 6.279073 0.000000 5 N 4.942812 3.365665 6.042352 2.975224 0.000000 6 N 2.557727 5.333830 8.665043 3.074933 4.849997 7 N 5.855495 4.485494 6.288273 2.842408 1.350076 8 N 7.009350 4.504783 5.882518 4.799320 2.183792 9 N 9.330046 12.813868 15.679091 9.464183 11.197503 10 C 3.789011 2.866688 5.650183 1.405675 2.456114 11 C 2.830616 3.122477 6.343441 2.384345 3.809184 12 C 3.545646 2.882188 6.362572 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411107 2.823411 14 C 3.953878 4.150693 6.362444 2.802370 4.992896 15 C 1.743993 4.155950 7.803421 2.978856 4.287862 16 C 5.207842 1.352592 3.580129 3.719357 3.281408 17 C 6.196308 3.606545 3.604776 2.741574 3.628411 18 C 2.534032 6.246719 9.919047 4.310989 5.655786 19 C 6.517456 2.334446 2.339707 4.849885 4.315249 20 C 7.349438 4.101414 2.349807 4.126779 4.587614 21 C 5.786422 3.392397 5.781442 4.212257 1.339309 22 C 1.710950 5.991568 10.102471 5.032061 5.786949 23 C 7.459579 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619396 11.063314 5.107035 6.651860 25 C 6.974158 4.992112 6.161873 4.057720 2.083613 26 C 4.695260 8.698738 12.363665 6.455007 7.739541 27 C 4.961883 8.047986 10.992285 4.852511 6.805829 28 C 6.066075 9.969956 13.456658 7.379931 8.786952 29 C 6.276552 9.405638 12.202986 6.021982 7.973760 30 C 6.749781 10.292095 13.387878 7.197637 8.895620 31 C 8.172932 11.679904 14.639783 8.425327 10.148619 32 H 2.789930 2.396226 6.055695 3.295273 4.034597 33 H 3.242032 3.870874 7.397705 2.523176 2.072586 34 H 3.183083 2.295499 6.430663 3.338914 2.055196 35 H 4.383787 4.981963 6.918663 2.504771 5.178042 36 H 4.821772 3.974733 5.431143 3.084283 5.112391 37 H 3.909447 4.677912 7.044329 3.827534 5.900462 38 H 5.133289 4.527334 6.308474 0.971594 2.521833 39 H 6.389697 4.478577 4.486996 2.327945 3.896566 40 H 6.934938 2.574047 2.602669 5.817251 4.982008 41 H 8.297134 5.180765 2.588447 4.749431 5.413323 42 H 5.647105 2.981004 5.845759 4.862687 2.124070 43 H 2.443400 6.794586 11.059113 6.061459 6.582270 44 H 7.928042 5.985930 6.572187 4.656735 3.121146 45 H 4.425355 8.665448 12.604222 6.935198 7.928514 46 H 4.888332 7.435125 10.071076 3.955060 6.193049 47 H 6.764523 10.821446 14.447255 8.406760 9.666798 48 H 7.096622 9.885373 12.317139 6.198089 8.323019 6 7 8 9 10 6 N 0.000000 7 N 5.196883 0.000000 8 N 7.020226 2.251859 0.000000 9 N 7.587845 10.899750 12.985620 0.000000 10 C 3.202610 2.956074 4.401442 10.332796 0.000000 11 C 2.478809 4.453131 5.824370 10.006183 1.553662 12 C 3.569084 2.419770 3.593870 10.412265 1.543442 13 C 4.633882 3.283411 4.146976 11.750773 1.526396 14 C 2.979964 5.376275 6.881316 10.008106 2.538849 15 C 1.294650 4.923411 6.453343 8.843724 2.525639 16 C 5.502636 4.074011 4.242204 12.867472 2.558222 17 C 5.432869 3.604962 4.521726 12.105148 2.540123 18 C 1.375531 6.057569 7.807888 6.845226 4.386990 19 C 6.824593 4.961423 4.703399 14.151179 3.846314 20 C 6.767747 4.572162 4.958240 13.449886 3.829258 21 C 6.074617 2.197277 1.320427 12.458116 3.520217 22 C 2.308910 6.449966 7.897877 7.754129 4.738847 23 C 7.344030 5.144956 5.023187 14.389965 4.310597 24 C 2.447435 6.825166 8.736476 5.378926 5.500119 25 C 6.502257 1.320401 1.351911 12.047939 4.057654 26 C 3.733358 7.962943 9.781460 4.820108 6.772086 27 C 2.818190 6.717615 8.812334 4.821393 5.579967 28 C 4.863640 8.856549 10.763732 3.501652 7.873690 29 C 4.199519 7.751379 9.888022 3.502529 6.870942 30 C 5.054203 8.765575 10.816666 2.586377 7.920909 31 C 6.446896 9.916368 11.992787 1.159385 9.239895 32 H 3.318488 4.918603 5.905950 10.903430 2.133194 33 H 3.005842 2.714003 4.196862 9.441271 2.149738 34 H 3.967109 3.295058 3.911307 11.014273 2.193988 35 H 2.723913 5.314276 7.082706 9.199336 2.808059 36 H 4.011812 5.450748 6.766589 10.952950 2.749577 37 H 3.221149 6.383587 7.831418 10.052900 3.485283 38 H 3.783603 2.023951 4.125053 9.695274 1.926941 39 H 5.189710 3.555156 4.896725 11.385663 2.706321 40 H 7.566466 5.763451 5.183456 15.002343 4.704787 41 H 7.498225 5.181104 5.599317 13.839544 4.699082 42 H 6.377493 3.221550 2.147887 13.017188 3.914282 43 H 3.348119 7.279108 8.621771 7.725362 5.746811 44 H 7.233326 2.096517 2.143750 12.294094 4.891554 45 H 4.093860 8.312127 9.965525 5.620250 7.048629 46 H 2.435370 6.021777 8.175322 5.638785 4.817274 47 H 5.827337 9.777643 11.616682 3.482228 8.843057 48 H 4.826259 7.940571 10.142363 3.483926 7.210591 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056801 0.000000 15 C 1.499975 2.873249 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846003 4.482389 17 C 3.535978 3.650483 1.392163 3.571555 4.870061 18 C 3.659461 4.392103 5.858622 4.258250 2.213720 19 C 4.437391 4.369080 2.443070 4.857126 5.814403 20 C 4.710034 4.805340 2.431540 4.633009 6.124469 21 C 4.792803 2.523592 3.431258 5.994660 5.373551 22 C 3.902226 4.469660 6.135491 4.769062 2.429543 23 C 5.049240 5.067669 2.784220 5.160256 6.495629 24 C 4.918049 5.531513 6.989421 5.287763 3.573275 25 C 5.581919 3.463282 3.999575 6.491100 6.155238 26 C 6.147019 6.637405 8.274608 6.576702 4.716042 27 C 5.189021 5.829590 7.006409 5.292713 4.106066 28 C 7.332580 7.778752 9.374328 7.634699 5.959442 29 C 6.546996 7.099568 8.271482 6.555899 5.487784 30 C 7.508751 7.985233 9.377569 7.629878 6.286344 31 C 8.880339 9.313635 10.674633 8.927695 7.694920 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165104 2.622155 34 H 2.715320 1.085590 2.893385 4.194099 3.009562 35 H 2.152047 4.156551 3.521494 1.086941 2.716862 36 H 2.163905 4.222395 2.681849 1.088718 3.431826 37 H 2.157940 4.687453 3.995974 1.088480 2.727680 38 H 3.217063 2.425612 2.680738 3.752823 3.734844 39 H 3.713653 3.897882 2.124422 3.553966 4.883447 40 H 5.155267 5.039738 3.415726 5.649823 6.464269 41 H 5.584778 5.718847 3.413953 5.321950 6.973250 42 H 4.943218 2.859523 3.755246 6.230424 5.512337 43 H 4.933971 5.326175 7.128821 5.814202 3.485580 44 H 6.436500 4.442904 4.781823 7.211749 7.010093 45 H 6.334670 6.778320 8.536360 6.903480 4.844099 46 H 4.532830 5.264299 6.169629 4.508811 3.696784 47 H 8.270930 8.662828 10.352203 8.616739 6.853836 48 H 7.006266 7.558002 8.525025 6.865031 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742378 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407103 4.184590 6.827433 4.135675 4.806588 22 C 6.628386 7.217780 1.368491 7.981921 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882768 7.712197 1.466539 9.226657 9.080716 25 C 4.524152 4.141757 7.339665 5.119417 4.773084 26 C 9.087949 9.062172 2.503222 10.448883 10.429417 27 C 8.080609 7.490819 2.473507 9.369331 8.856309 28 C 10.278253 10.049337 3.768726 11.629361 11.426800 29 C 9.395712 8.652388 3.749720 10.665841 10.004933 30 C 10.421180 9.870808 4.258878 11.732902 11.239277 31 C 11.763413 11.084565 5.685850 13.059119 12.440952 32 H 2.761758 3.825384 4.306045 3.978370 4.790938 33 H 4.117379 4.453926 3.620395 5.440109 5.704636 34 H 2.948041 4.201843 4.640095 4.234936 5.203983 35 H 4.565096 3.785440 4.040203 5.581753 4.945743 36 H 3.392026 2.932274 5.317087 4.167096 3.785122 37 H 4.566461 4.565657 4.302534 5.519614 5.515045 38 H 3.951708 2.849638 4.889361 4.998421 4.158080 39 H 3.342594 1.079652 6.516060 3.859752 2.143161 40 H 2.146629 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347065 4.695055 7.056087 4.011899 5.209913 43 H 7.540482 8.249444 2.209884 8.885544 9.510645 44 H 5.392266 4.655807 8.078523 5.858968 5.169126 45 H 9.207792 9.451647 2.733430 10.575122 10.796486 46 H 7.322527 6.538651 2.658011 8.563305 7.889374 47 H 11.205111 11.073954 4.641720 12.566689 12.451505 48 H 9.735459 8.736732 4.614400 10.947496 10.051556 21 22 23 24 25 21 C 0.000000 22 C 6.789136 0.000000 23 C 4.762103 8.798594 0.000000 24 C 7.882228 2.532677 9.735014 0.000000 25 C 2.086167 7.653698 5.206244 8.108700 0.000000 26 C 8.907669 3.020791 11.032396 1.398810 9.207555 27 C 8.111526 3.764151 9.684029 1.398536 7.999599 28 C 9.985966 4.400317 12.127092 2.417286 10.082413 29 C 9.280356 4.943582 10.909297 2.417778 8.988210 30 C 10.159273 5.203886 12.076005 2.792550 9.986364 31 C 11.412317 6.607490 13.340249 4.219541 11.096527 32 H 4.768278 4.222756 4.825177 5.677405 5.909049 33 H 3.240019 3.777741 6.089208 4.646080 3.879408 34 H 2.643093 4.398643 5.188976 5.923324 4.126215 35 H 6.313825 4.841995 5.709856 4.819749 6.491901 36 H 5.974142 5.788545 4.302594 6.341004 6.424101 37 H 6.864553 4.693791 5.912118 5.331239 7.509908 38 H 3.744708 5.587984 5.046301 5.588224 3.223237 39 H 4.671406 7.182130 3.363702 7.315513 4.221518 40 H 4.585877 8.498540 2.156133 9.954781 5.815715 41 H 5.639066 9.353116 2.136565 9.739182 5.283302 42 H 1.077135 6.816060 4.893444 8.224485 3.142609 43 H 7.505032 1.076257 9.765652 2.938771 8.437277 44 H 3.126886 8.501775 5.732301 8.719285 1.077002 45 H 9.007685 2.723254 11.278551 2.156183 9.526627 46 H 7.524623 4.024160 8.780420 2.138874 7.309423 47 H 10.823546 5.059514 13.114784 3.397059 10.978035 48 H 9.645331 5.881634 11.057961 3.397750 9.138322 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060042 7.489736 8.366106 33 H 5.697492 4.984106 6.802445 6.215295 7.030216 34 H 6.919448 6.431215 8.153821 7.742819 8.521814 35 H 6.168260 4.571781 7.093147 5.752120 6.919108 36 H 7.648413 6.265818 8.688124 7.493884 8.624603 37 H 6.513107 5.466370 7.587185 6.705891 7.675102 38 H 6.888435 5.279142 7.749998 6.355861 7.521730 39 H 8.694029 6.916206 9.573255 7.985593 9.262333 40 H 11.120174 10.203265 12.349188 11.527129 12.540355 41 H 11.113082 9.382158 12.035768 10.451002 11.738706 42 H 9.184614 8.609273 10.342379 9.833618 10.642285 43 H 2.912382 4.307190 4.245363 5.305695 5.284010 44 H 9.821009 8.469907 10.594118 9.349960 10.381477 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347433 3.321926 0.000000 34 H 9.890972 2.564457 1.773120 0.000000 35 H 8.154582 3.051489 4.236478 4.682866 0.000000 36 H 9.893354 2.504638 4.716479 4.516011 1.771004 37 H 8.972750 2.479602 4.892107 4.822744 1.768409 38 H 8.692930 4.021730 2.539360 3.480365 3.449260 39 H 10.407868 4.271542 4.487457 4.651991 3.446748 40 H 13.893073 4.515337 6.118426 4.701976 6.465972 41 H 12.875873 5.759315 6.552775 6.205848 5.491412 42 H 11.941660 4.685882 3.632955 2.541506 6.705533 43 H 6.617417 5.156686 4.593958 5.158960 5.900071 44 H 11.403767 6.843408 4.766235 5.174156 7.101239 45 H 4.570839 6.836190 5.865055 6.895719 6.652773 46 H 4.586158 5.541063 4.534948 5.966341 3.686396 47 H 2.666694 8.938640 7.669739 8.971550 8.119368 48 H 2.667234 8.011645 6.727951 8.300444 5.950363 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930612 4.789797 0.000000 39 H 3.049344 4.601048 2.388796 0.000000 40 H 4.991463 6.190290 5.969475 4.938538 0.000000 41 H 4.431847 6.197462 4.713952 2.494736 4.285381 42 H 6.209058 6.989451 4.556528 5.338192 4.226667 43 H 6.830715 5.667189 6.563009 8.233765 9.336177 44 H 7.100964 8.264488 3.740772 4.579041 6.583824 45 H 7.983023 6.760850 7.385014 9.195120 11.159216 46 H 5.409498 4.816123 4.412983 5.909716 9.447315 47 H 9.682685 8.515716 8.761897 10.623759 13.249893 48 H 7.714789 7.085911 6.473743 7.966028 11.864699 41 42 43 44 45 41 H 0.000000 42 H 6.128453 0.000000 43 H 10.391950 7.462607 0.000000 44 H 5.479779 4.155135 9.288931 0.000000 45 H 11.553206 9.164791 2.250790 10.217520 0.000000 46 H 8.368592 8.082404 4.773563 7.752277 4.281213 47 H 13.082174 11.134996 4.694806 11.497479 2.449593 48 H 10.391724 10.284592 6.323474 9.390787 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1211250862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0813025077 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 807 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3324 2786. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 3 cycles NFock= 3 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 0.000000567 -0.000003327 -0.000002061 2 9 0.000000368 -0.000003608 -0.000001012 3 9 0.000000125 -0.000000258 -0.000000836 4 8 -0.000000255 0.000001452 0.000000569 5 7 -0.000000786 -0.000001772 0.000003283 6 7 0.000000288 0.000000196 -0.000001270 7 7 -0.000000922 -0.000000353 0.000003975 8 7 -0.000001057 -0.000002399 0.000005298 9 7 -0.000000469 0.000005327 0.000000762 10 6 -0.000000079 -0.000000438 0.000000041 11 6 0.000000500 -0.000000673 -0.000001962 12 6 -0.000000244 -0.000001955 0.000001349 13 6 0.000000045 -0.000000352 -0.000000228 14 6 0.000000737 0.000001070 -0.000003217 15 6 0.000000631 -0.000001065 -0.000001873 16 6 0.000000330 -0.000001911 -0.000000762 17 6 0.000000020 0.000001348 0.000000118 18 6 0.000000296 -0.000000515 -0.000001412 19 6 0.000000267 -0.000001970 -0.000000917 20 6 -0.000000029 0.000001399 -0.000000201 21 6 -0.000000712 -0.000003225 0.000003469 22 6 0.000000537 -0.000002606 -0.000001635 23 6 0.000000235 -0.000000283 -0.000000479 24 6 0.000000165 0.000000633 -0.000000915 25 6 -0.000001370 -0.000000588 0.000005273 26 6 0.000000198 0.000000016 -0.000000912 27 6 -0.000000027 0.000002522 -0.000000403 28 6 0.000000049 0.000001156 -0.000000459 29 6 -0.000000182 0.000003776 0.000000014 30 6 -0.000000167 0.000003083 -0.000000059 31 6 -0.000000056 0.000004379 0.000000305 32 1 0.000000709 -0.000001945 -0.000002534 33 1 -0.000000335 -0.000001700 0.000001658 34 1 -0.000000037 -0.000003307 0.000000750 35 1 0.000000552 0.000002292 -0.000002693 36 1 0.000000751 0.000001324 -0.000003396 37 1 0.000001099 0.000000739 -0.000004632 38 1 -0.000000483 0.000001490 0.000001917 39 1 -0.000000183 0.000002607 0.000000350 40 1 0.000000459 -0.000003257 -0.000001251 41 1 -0.000000139 0.000002689 0.000000037 42 1 -0.000000551 -0.000004428 0.000003044 43 1 0.000000557 -0.000003452 -0.000001626 44 1 -0.000001566 0.000000375 0.000006347 45 1 0.000000362 -0.000001485 -0.000001247 46 1 -0.000000028 0.000003088 -0.000000387 47 1 0.000000121 0.000000655 -0.000000513 48 1 -0.000000289 0.000005256 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006347 RMS 0.000001917 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 0.000000036 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= 2.00D-11 DEPred=-9.49D-12 R=-2.11D+00 Trust test=-2.11D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.59234603D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53145 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 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D103 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 -0.00000 -0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 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 0.000016 0.000004 NO Predicted change in Energy=-3.599343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742501 -1.573192 2.602386 2 9 0 -3.555961 -0.942244 1.735050 3 9 0 -6.925349 -0.954847 -1.503784 4 8 0 -0.782274 0.312664 -1.216049 5 7 0 -2.180263 1.986193 0.808028 6 7 0 1.562381 -1.045282 0.237841 7 7 0 -1.971433 2.726858 -0.301255 8 7 0 -3.793146 3.458442 0.801928 9 7 0 8.655567 0.780452 -1.744281 10 6 0 -1.502347 -0.185910 -0.116576 11 6 0 -0.864625 -1.548218 0.272386 12 6 0 -1.373787 0.812789 1.053161 13 6 0 -2.968285 -0.396087 -0.486351 14 6 0 -0.773476 -2.475665 -0.936040 15 6 0 0.490708 -1.367178 0.889007 16 6 0 -3.929218 -0.766688 0.446887 17 6 0 -3.407854 -0.222491 -1.795840 18 6 0 2.654871 -0.936552 1.066531 19 6 0 -5.260996 -0.960844 0.140638 20 6 0 -4.735433 -0.407303 -2.156515 21 6 0 -3.275387 2.425754 1.441463 22 6 0 2.395057 -1.185997 2.386774 23 6 0 -5.638983 -0.773564 -1.176833 24 6 0 3.951073 -0.572954 0.484816 25 6 0 -2.963664 3.596881 -0.256590 26 6 0 5.120250 -0.544697 1.252210 27 6 0 4.025832 -0.245073 -0.872685 28 6 0 6.330425 -0.196271 0.684977 29 6 0 5.231498 0.104052 -1.451114 30 6 0 6.392591 0.130830 -0.673638 31 6 0 7.641058 0.489415 -1.264446 32 1 0 -1.520562 -1.988219 1.024417 33 1 0 -0.330037 1.111102 1.134353 34 1 0 -1.696936 0.379139 1.994452 35 1 0 -0.096418 -2.052525 -1.673594 36 1 0 -1.753608 -2.609451 -1.390737 37 1 0 -0.395715 -3.450321 -0.632509 38 1 0 -1.018352 1.250844 -1.305942 39 1 0 -2.679199 0.058477 -2.541338 40 1 0 -5.972367 -1.243621 0.900862 41 1 0 -5.069658 -0.271766 -3.174075 42 1 0 -3.644133 1.973926 2.347057 43 1 0 3.069481 -1.163995 3.225224 44 1 0 -3.084410 4.355381 -1.011593 45 1 0 5.089824 -0.802541 2.301312 46 1 0 3.122174 -0.267597 -1.463123 47 1 0 7.229047 -0.178210 1.284237 48 1 0 5.281136 0.356921 -2.500309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430254 0.000000 3 F 8.720029 4.673647 0.000000 4 O 4.523477 4.239944 6.279072 0.000000 5 N 4.942822 3.365659 6.042353 2.975225 0.000000 6 N 2.557727 5.333824 8.665044 3.074934 4.849983 7 N 5.855510 4.485485 6.288267 2.842407 1.350076 8 N 7.009357 4.504777 5.882527 4.799323 2.183792 9 N 9.330047 12.813854 15.679096 9.464179 11.197469 10 C 3.789017 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122480 6.343441 2.384346 3.809184 12 C 3.545656 2.882186 6.362574 2.397776 1.444774 13 C 4.969488 2.361837 4.123801 2.411106 2.823412 14 C 3.953873 4.150702 6.362449 2.802368 4.992895 15 C 1.743993 4.155946 7.803420 2.978861 4.287859 16 C 5.207839 1.352592 3.580129 3.719357 3.281405 17 C 6.196308 3.606545 3.604776 2.741573 3.628415 18 C 2.534032 6.246710 9.919046 4.310995 5.655775 19 C 6.517450 2.334446 2.339708 4.849884 4.315246 20 C 7.349436 4.101414 2.349807 4.126779 4.587617 21 C 5.786426 3.392392 5.781450 4.212260 1.339309 22 C 1.710950 5.991559 10.102467 5.032073 5.786950 23 C 7.459574 3.584201 1.339588 4.976852 4.849606 24 C 3.972344 7.619385 11.063314 5.107037 6.651841 25 C 6.974171 4.992103 6.161872 4.057722 2.083613 26 C 4.695259 8.698725 12.363664 6.455011 7.739522 27 C 4.961883 8.047976 10.992289 4.852509 6.805804 28 C 6.066075 9.969943 13.456658 7.379932 8.786928 29 C 6.276552 9.405627 12.202990 6.021979 7.973731 30 C 6.749781 10.292083 13.387881 7.197636 8.895591 31 C 8.172932 11.679891 14.639787 8.425324 10.148588 32 H 2.789926 2.396229 6.055690 3.295273 4.034598 33 H 3.242050 3.870873 7.397706 2.523174 2.072586 34 H 3.183086 2.295499 6.430666 3.338914 2.055196 35 H 4.383783 4.981970 6.918672 2.504769 5.178041 36 H 4.821767 3.974746 5.431150 3.084277 5.112392 37 H 3.909437 4.677921 7.044333 3.827532 5.900461 38 H 5.133304 4.527331 6.308473 0.971594 2.521834 39 H 6.389700 4.478577 4.486996 2.327944 3.896572 40 H 6.934930 2.574046 2.602669 5.817251 4.982004 41 H 8.297132 5.180765 2.588447 4.749430 5.413328 42 H 5.647105 2.981002 5.845774 4.862690 2.124069 43 H 2.443400 6.794577 11.059109 6.061472 6.582274 44 H 7.928056 5.985920 6.572183 4.656736 3.121146 45 H 4.425355 8.665436 12.604219 6.935204 7.928500 46 H 4.888332 7.435116 10.071082 3.955055 6.193024 47 H 6.764523 10.821432 14.447254 8.406762 9.666775 48 H 7.096622 9.885362 12.317146 6.198082 8.322987 6 7 8 9 10 6 N 0.000000 7 N 5.196874 0.000000 8 N 7.020213 2.251859 0.000000 9 N 7.587846 10.899722 12.985579 0.000000 10 C 3.202606 2.956072 4.401445 10.332787 0.000000 11 C 2.478809 4.453130 5.824371 10.006184 1.553662 12 C 3.569069 2.419770 3.593870 10.412237 1.543442 13 C 4.633880 3.283406 4.146981 11.750769 1.526396 14 C 2.979970 5.376272 6.881321 10.008117 2.538849 15 C 1.294650 4.923412 6.453340 8.843724 2.525640 16 C 5.502633 4.074003 4.242204 12.867465 2.558222 17 C 5.432870 3.604961 4.521738 12.105151 2.540123 18 C 1.375530 6.057566 7.807876 6.845226 4.386988 19 C 6.824592 4.961415 4.703401 14.151175 3.846314 20 C 6.767749 4.572160 4.958253 13.449892 3.829258 21 C 6.074602 2.197277 1.320427 12.458075 3.520219 22 C 2.308910 6.449975 7.897875 7.754129 4.738850 23 C 7.344030 5.144950 5.023195 14.389966 4.310597 24 C 2.447435 6.825155 8.736455 5.378926 5.500115 25 C 6.502247 1.320401 1.351911 12.047906 4.057654 26 C 3.733358 7.962933 9.781437 4.820109 6.772082 27 C 2.818189 6.717596 8.812308 4.821393 5.579960 28 C 4.863640 8.856533 10.763703 3.501652 7.873685 29 C 4.199519 7.751355 9.887990 3.502529 6.870934 30 C 5.054203 8.765554 10.816633 2.586377 7.920902 31 C 6.446896 9.916343 11.992750 1.159385 9.239887 32 H 3.318489 4.918601 5.905951 10.903432 2.133194 33 H 3.005822 2.714004 4.196861 9.441236 2.149738 34 H 3.967090 3.295058 3.911307 11.014241 2.193988 35 H 2.723920 5.314273 7.082709 9.199348 2.808059 36 H 4.011817 5.450744 6.766596 10.952962 2.749577 37 H 3.221158 6.383585 7.831421 10.052919 3.485283 38 H 3.783601 2.023950 4.125056 9.695262 1.926941 39 H 5.189712 3.555159 4.896740 11.385669 2.706321 40 H 7.566463 5.763442 5.183454 15.002337 4.704787 41 H 7.498228 5.181103 5.599333 13.839554 4.699082 42 H 6.377475 3.221550 2.147886 13.017144 3.914285 43 H 3.348119 7.279121 8.621771 7.725362 5.746815 44 H 7.233319 2.096517 2.143750 12.294063 4.891554 45 H 4.093860 8.312122 9.965506 5.620250 7.048627 46 H 2.435370 6.021755 8.175297 5.638785 4.817266 47 H 5.827338 9.777629 11.616652 3.482228 8.843052 48 H 4.826259 7.940541 10.142327 3.483926 7.210581 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889887 3.056805 0.000000 15 C 1.499975 2.873246 3.846981 2.481472 0.000000 16 C 3.167486 3.064725 1.389845 3.846010 4.482387 17 C 3.535976 3.650485 1.392163 3.571554 4.870061 18 C 3.659461 4.392091 5.858621 4.258254 2.213720 19 C 4.437391 4.369080 2.443070 4.857134 5.814401 20 C 4.710033 4.805342 2.431540 4.633011 6.124469 21 C 4.792804 2.523592 3.431263 5.994663 5.373547 22 C 3.902226 4.469660 6.135491 4.769061 2.429543 23 C 5.049240 5.067671 2.784220 5.160261 6.495628 24 C 4.918050 5.531495 6.989418 5.287769 3.573274 25 C 5.581919 3.463282 3.999575 6.491101 6.155238 26 C 6.147019 6.637387 8.274605 6.576708 4.716042 27 C 5.189021 5.829566 7.006407 5.292722 4.106066 28 C 7.332581 7.778731 9.374324 7.634707 5.959442 29 C 6.546997 7.099542 8.271478 6.555910 5.487784 30 C 7.508752 7.985208 9.377565 7.629888 6.286344 31 C 8.880340 9.313608 10.674629 8.927706 7.694920 32 H 1.090598 2.804998 2.629298 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165100 2.622152 34 H 2.715319 1.085590 2.893387 4.194099 3.009554 35 H 2.152047 4.156548 3.521499 1.086941 2.716863 36 H 2.163905 4.222396 2.681853 1.088718 3.431826 37 H 2.157940 4.687453 3.995977 1.088480 2.727681 38 H 3.217064 2.425612 2.680737 3.752820 3.734849 39 H 3.713649 3.897885 2.124422 3.553961 4.883448 40 H 5.155268 5.039737 3.415726 5.649833 6.464266 41 H 5.584776 5.718850 3.413953 5.321949 6.973251 42 H 4.943220 2.859523 3.755254 6.230430 5.512330 43 H 4.933971 5.326177 7.128822 5.814200 3.485580 44 H 6.436500 4.442905 4.781821 7.211749 7.010094 45 H 6.334670 6.778307 8.536358 6.903484 4.844099 46 H 4.532830 5.264275 6.169626 4.508822 3.696784 47 H 8.270931 8.662807 10.352200 8.616746 6.853836 48 H 7.006267 7.557974 8.525022 6.865043 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615364 6.742380 0.000000 19 C 1.380260 2.780153 7.969869 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407105 4.184600 6.827418 4.135678 4.806599 22 C 6.628381 7.217783 1.368491 7.981915 8.490685 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882763 7.712200 1.466539 9.226653 9.080719 25 C 4.524147 4.141762 7.339660 5.119412 4.773088 26 C 9.087942 9.062174 2.503222 10.448878 10.429419 27 C 8.080604 7.490822 2.473507 9.369329 8.856314 28 C 10.278246 10.049339 3.768726 11.629356 11.426803 29 C 9.395707 8.652391 3.749720 10.665839 10.004939 30 C 10.421173 9.870811 4.258878 11.732898 11.239281 31 C 11.763406 11.084568 5.685850 13.059116 12.440957 32 H 2.761757 3.825378 4.306044 3.978368 4.790931 33 H 4.117379 4.453926 3.620381 5.440109 5.704637 34 H 2.948043 4.201846 4.640076 4.234938 5.203987 35 H 4.565104 3.785443 4.040207 5.581762 4.945749 36 H 3.392037 2.932272 5.317090 4.167108 3.785123 37 H 4.566467 4.565655 4.302539 5.519621 5.515044 38 H 3.951706 2.849638 4.889365 4.998418 4.158079 39 H 3.342594 1.079652 6.516065 3.859752 2.143161 40 H 2.146629 3.858968 8.634291 1.078866 3.402497 41 H 3.828435 2.159525 8.837026 3.390982 1.079585 42 H 3.347071 4.695069 7.056067 4.011908 5.209928 43 H 7.540477 8.249448 2.209884 8.885538 9.510646 44 H 5.392259 4.655811 8.078521 5.858961 5.169128 45 H 9.207785 9.451648 2.733430 10.575115 10.796487 46 H 7.322524 6.538655 2.658011 8.563304 7.889379 47 H 11.205103 11.073956 4.641720 12.566683 12.451508 48 H 9.735455 8.736735 4.614400 10.947496 10.051562 21 22 23 24 25 21 C 0.000000 22 C 6.789131 0.000000 23 C 4.762110 8.798591 0.000000 24 C 7.882204 2.532677 9.735014 0.000000 25 C 2.086167 7.653704 5.206243 8.108687 0.000000 26 C 8.907644 3.020791 11.032395 1.398810 9.207541 27 C 8.111497 3.764152 9.684031 1.398536 7.999577 28 C 9.985935 4.400317 12.127091 2.417286 10.082393 29 C 9.280323 4.943582 10.909299 2.417778 8.988183 30 C 10.159239 5.203886 12.076006 2.792551 9.986338 31 C 11.412279 6.607490 13.340250 4.219541 11.096497 32 H 4.768280 4.222754 4.825172 5.677405 5.909049 33 H 3.240018 3.777746 6.089208 4.646057 3.879409 34 H 2.643092 4.398634 5.188979 5.923301 4.126215 35 H 6.313827 4.841994 5.709864 4.819756 6.491902 36 H 5.974149 5.788544 4.302601 6.341010 6.424102 37 H 6.864556 4.693787 5.912122 5.331249 7.509909 38 H 3.744710 5.587997 5.046299 5.588223 3.223239 39 H 4.671418 7.182136 3.363702 7.315519 4.221527 40 H 4.585877 8.498532 2.156133 9.954775 5.815707 41 H 5.639079 9.353119 2.136565 9.739188 5.283309 42 H 1.077135 6.816048 4.893458 8.224457 3.142609 43 H 7.505028 1.076258 9.765649 2.938771 8.437286 44 H 3.126887 8.501784 5.732297 8.719274 1.077002 45 H 9.007663 2.723254 11.278548 2.156183 9.526618 46 H 7.524596 4.024160 8.780424 2.138874 7.309401 47 H 10.823515 5.059514 13.114782 3.397059 10.978015 48 H 9.645295 5.881634 11.057965 3.397750 9.138290 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115557 8.060043 7.489737 8.366107 33 H 5.697472 4.984075 6.802420 6.215260 7.030184 34 H 6.919424 6.431189 8.153794 7.742790 8.521785 35 H 6.168266 4.571792 7.093155 5.752131 6.919118 36 H 7.648419 6.265827 8.688131 7.493895 8.624613 37 H 6.513116 5.466385 7.587198 6.705908 7.675118 38 H 6.888435 5.279135 7.749995 6.355850 7.521723 39 H 8.694034 6.916211 9.573261 7.985599 9.262338 40 H 11.120166 10.203261 12.349180 11.527125 12.540349 41 H 11.113087 9.382166 12.035774 10.451012 11.738715 42 H 9.184582 8.609242 10.342343 9.833583 10.642247 43 H 2.912382 4.307190 4.245362 5.305695 5.284010 44 H 9.820999 8.469888 10.594102 9.349936 10.381454 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347399 3.321931 0.000000 34 H 9.890941 2.564461 1.773120 0.000000 35 H 8.154593 3.051489 4.236470 4.682863 0.000000 36 H 9.893365 2.504638 4.716476 4.516015 1.771004 37 H 8.972768 2.479602 4.892105 4.822744 1.768409 38 H 8.692921 4.021730 2.539359 3.480366 3.449258 39 H 10.407874 4.271535 4.487458 4.651994 3.446747 40 H 13.893067 4.515336 6.118425 4.701978 6.465982 41 H 12.875883 5.759308 6.552776 6.205852 5.491417 42 H 11.941618 4.685886 3.632953 2.541506 6.705537 43 H 6.617418 5.156684 4.593966 5.158953 5.900070 44 H 11.403740 6.843407 4.766236 5.174156 7.101240 45 H 4.570839 6.836190 5.865042 6.895698 6.652778 46 H 4.586158 5.541064 4.534915 5.966315 3.686408 47 H 2.666694 8.938641 7.669716 8.971523 8.119376 48 H 2.667234 8.011646 6.727913 8.300413 5.950376 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930607 4.789795 0.000000 39 H 3.049335 4.601042 2.388797 0.000000 40 H 4.991477 6.190299 5.969473 4.938538 0.000000 41 H 4.431845 6.197460 4.713952 2.494737 4.285381 42 H 6.209069 6.989455 4.556530 5.338206 4.226673 43 H 6.830713 5.667184 6.563024 8.233771 9.336167 44 H 7.100963 8.264489 3.740774 4.579050 6.583814 45 H 7.983027 6.760857 7.385018 9.195125 11.159207 46 H 5.409508 4.816139 4.412972 5.909721 9.447313 47 H 9.682692 8.515728 8.761895 10.623765 13.249883 48 H 7.714800 7.085930 6.473729 7.966033 11.864697 41 42 43 44 45 41 H 0.000000 42 H 6.128470 0.000000 43 H 10.391952 7.462596 0.000000 44 H 5.479784 4.155134 9.288945 0.000000 45 H 11.553210 9.164762 2.250789 10.217515 0.000000 46 H 8.368601 8.082376 4.773563 7.752257 4.281213 47 H 13.082180 11.134959 4.694805 11.497464 2.449593 48 H 10.391734 10.284555 6.323475 9.390757 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1214766353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0816540609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2783 2559. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003373 -0.000002081 2 9 0.000000444 -0.000003633 -0.000000892 3 9 0.000000224 -0.000000249 -0.000000788 4 8 -0.000000170 0.000001357 0.000000609 5 7 -0.000000607 -0.000001896 0.000002928 6 7 0.000000317 0.000000189 -0.000001482 7 7 -0.000000984 -0.000000042 0.000004072 8 7 -0.000001293 -0.000002428 0.000005027 9 7 -0.000000357 0.000005326 0.000000721 10 6 0.000000045 -0.000000312 -0.000000035 11 6 0.000000534 -0.000000694 -0.000001974 12 6 -0.000000257 -0.000002030 0.000001284 13 6 0.000000159 -0.000000325 -0.000000261 14 6 0.000000751 0.000001071 -0.000003243 15 6 0.000000334 -0.000001069 -0.000001777 16 6 0.000000255 -0.000001946 -0.000000709 17 6 -0.000000147 0.000001351 -0.000000076 18 6 0.000000482 -0.000000624 -0.000001189 19 6 0.000000164 -0.000001996 -0.000000961 20 6 0.000000017 0.000001403 -0.000000116 21 6 -0.000000818 -0.000002979 0.000003774 22 6 0.000000436 -0.000002447 -0.000001662 23 6 0.000000188 -0.000000270 -0.000000617 24 6 0.000000155 0.000000660 -0.000000887 25 6 -0.000001125 -0.000000742 0.000005334 26 6 0.000000241 -0.000000003 -0.000000914 27 6 0.000000006 0.000002553 -0.000000379 28 6 0.000000094 0.000001208 -0.000000587 29 6 -0.000000062 0.000003786 -0.000000006 30 6 -0.000000085 0.000003073 0.000000001 31 6 -0.000000400 0.000004317 0.000000430 32 1 0.000000687 -0.000001934 -0.000002529 33 1 -0.000000331 -0.000001699 0.000001694 34 1 -0.000000071 -0.000003338 0.000000826 35 1 0.000000564 0.000002281 -0.000002707 36 1 0.000000758 0.000001335 -0.000003387 37 1 0.000001096 0.000000732 -0.000004622 38 1 -0.000000536 0.000001481 0.000001957 39 1 -0.000000211 0.000002625 0.000000395 40 1 0.000000442 -0.000003274 -0.000001238 41 1 -0.000000110 0.000002692 0.000000080 42 1 -0.000000581 -0.000004518 0.000003154 43 1 0.000000510 -0.000003445 -0.000001673 44 1 -0.000001565 0.000000347 0.000006386 45 1 0.000000366 -0.000001479 -0.000001267 46 1 -0.000000058 0.000003074 -0.000000431 47 1 0.000000072 0.000000647 -0.000000528 48 1 -0.000000301 0.000005237 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006386 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000039 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 3.27D-11 DEPred=-3.60D-12 R=-9.10D+00 Trust test=-9.10D+00 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.58643983D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92978 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88989 0.00000 0.00000 0.00000 0.00000 1.88989 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 -0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 -0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 -0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92431 0.00000 0.00000 0.00000 0.00000 1.92432 A58 2.10796 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09199 A78 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A79 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 -0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D5 -2.88294 -0.00000 0.00000 0.00001 0.00001 -2.88293 D6 -0.80604 0.00000 0.00000 0.00001 0.00001 -0.80604 D7 1.31713 0.00000 0.00000 0.00001 0.00001 1.31714 D8 3.02620 -0.00000 0.00000 -0.00001 -0.00001 3.02620 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01321 -0.00000 0.00000 -0.00001 -0.00001 -1.01322 D11 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0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.011818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573151 2.602396 2 9 0 -3.555969 -0.942275 1.735040 3 9 0 -6.925336 -0.954863 -1.503815 4 8 0 -0.782270 0.312688 -1.216026 5 7 0 -2.180287 1.986195 0.808050 6 7 0 1.562386 -1.045275 0.237843 7 7 0 -1.971440 2.726875 -0.301221 8 7 0 -3.793189 3.458423 0.801928 9 7 0 8.655581 0.780392 -1.744309 10 6 0 -1.502349 -0.185899 -0.116563 11 6 0 -0.864620 -1.548206 0.272394 12 6 0 -1.373807 0.812793 1.053183 13 6 0 -2.968283 -0.396083 -0.486350 14 6 0 -0.773468 -2.475647 -0.936036 15 6 0 0.490712 -1.367160 0.889014 16 6 0 -3.929218 -0.766706 0.446877 17 6 0 -3.407846 -0.222472 -1.795839 18 6 0 2.654877 -0.936537 1.066532 19 6 0 -5.260993 -0.960869 0.140617 20 6 0 -4.735421 -0.407290 -2.156525 21 6 0 -3.275430 2.425735 1.441465 22 6 0 2.395062 -1.185962 2.386778 23 6 0 -5.638974 -0.773573 -1.176853 24 6 0 3.951080 -0.572953 0.484811 25 6 0 -2.963684 3.596884 -0.256568 26 6 0 5.120257 -0.544681 1.252207 27 6 0 4.025842 -0.245101 -0.872697 28 6 0 6.330433 -0.196271 0.684967 29 6 0 5.231510 0.104008 -1.451131 30 6 0 6.392602 0.130801 -0.673655 31 6 0 7.641070 0.489369 -1.264469 32 1 0 -1.520554 -1.988213 1.024424 33 1 0 -0.330059 1.111111 1.134387 34 1 0 -1.696963 0.379135 1.994467 35 1 0 -0.096414 -2.052500 -1.673590 36 1 0 -1.753600 -2.609438 -1.390731 37 1 0 -0.395699 -3.450301 -0.632510 38 1 0 -1.018348 1.250868 -1.305911 39 1 0 -2.679188 0.058514 -2.541328 40 1 0 -5.972366 -1.243663 0.900832 41 1 0 -5.069640 -0.271741 -3.174084 42 1 0 -3.644190 1.973894 2.347045 43 1 0 3.069485 -1.163949 3.225229 44 1 0 -3.084421 4.355392 -1.011566 45 1 0 5.089829 -0.802502 2.301314 46 1 0 3.122185 -0.267636 -1.463136 47 1 0 7.229054 -0.178198 1.284228 48 1 0 5.281150 0.356854 -2.500332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430259 0.000000 3 F 8.720037 4.673648 0.000000 4 O 4.523458 4.239944 6.279073 0.000000 5 N 4.942807 3.365671 6.042353 2.975224 0.000000 6 N 2.557727 5.333832 8.665043 3.074933 4.850005 7 N 5.855486 4.485504 6.288283 2.842409 1.350076 8 N 7.009347 4.504788 5.882507 4.799315 2.183792 9 N 9.330047 12.813875 15.679092 9.464189 11.197524 10 C 3.789007 2.866687 5.650183 1.405675 2.456114 11 C 2.830616 3.122474 6.343441 2.384345 3.809185 12 C 3.545641 2.882190 6.362572 2.397776 1.444774 13 C 4.969487 2.361838 4.123801 2.411107 2.823412 14 C 3.953881 4.150686 6.362440 2.802371 4.992896 15 C 1.743993 4.155949 7.803421 2.978853 4.287864 16 C 5.207842 1.352592 3.580129 3.719357 3.281412 17 C 6.196307 3.606545 3.604776 2.741574 3.628408 18 C 2.534032 6.246722 9.919047 4.310988 5.655792 19 C 6.517457 2.334446 2.339707 4.849885 4.315252 20 C 7.349438 4.101414 2.349807 4.126779 4.587611 21 C 5.786420 3.392400 5.781429 4.212253 1.339309 22 C 1.710950 5.991570 10.102472 5.032056 5.786949 23 C 7.459580 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619400 11.063314 5.107036 6.651871 25 C 6.974151 4.992121 6.161876 4.057717 2.083613 26 C 4.695260 8.698741 12.363664 6.455004 7.739544 27 C 4.961883 8.047993 10.992286 4.852519 6.805852 28 C 6.066075 9.969961 13.456658 7.379930 8.786960 29 C 6.276552 9.405646 12.202987 6.021991 7.973786 30 C 6.749781 10.292102 13.387879 7.197641 8.895637 31 C 8.172932 11.679911 14.639784 8.425332 10.148639 32 H 2.789930 2.396221 6.055697 3.295273 4.034598 33 H 3.242023 3.870875 7.397705 2.523176 2.072585 34 H 3.183081 2.295501 6.430662 3.338914 2.055196 35 H 4.383790 4.981955 6.918656 2.504771 5.178041 36 H 4.821774 3.974722 5.431138 3.084287 5.112391 37 H 3.909452 4.677905 7.044327 3.827534 5.900462 38 H 5.133279 4.527337 6.308480 0.971594 2.521832 39 H 6.389696 4.478577 4.486996 2.327945 3.896561 40 H 6.934939 2.574047 2.602669 5.817252 4.982013 41 H 8.297134 5.180765 2.588447 4.749431 5.413319 42 H 5.647108 2.981002 5.845738 4.862681 2.124070 43 H 2.443399 6.794589 11.059115 6.061454 6.582269 44 H 7.928033 5.985940 6.572195 4.656733 3.121146 45 H 4.425355 8.665449 12.604222 6.935191 7.928509 46 H 4.888332 7.435133 10.071078 3.955074 6.193081 47 H 6.764523 10.821449 14.447254 8.406757 9.666801 48 H 7.096622 9.885382 12.317140 6.198101 8.323051 6 7 8 9 10 6 N 0.000000 7 N 5.196887 0.000000 8 N 7.020234 2.251859 0.000000 9 N 7.587846 10.899765 12.985648 0.000000 10 C 3.202614 2.956077 4.401438 10.332803 0.000000 11 C 2.478809 4.453133 5.824367 10.006183 1.553662 12 C 3.569093 2.419770 3.593870 10.412283 1.543442 13 C 4.633883 3.283418 4.146968 11.750778 1.526396 14 C 2.979961 5.376278 6.881310 10.008100 2.538849 15 C 1.294650 4.923410 6.453344 8.843724 2.525639 16 C 5.502637 4.074021 4.242202 12.867478 2.558221 17 C 5.432870 3.604967 4.521711 12.105150 2.540123 18 C 1.375531 6.057569 7.807896 6.845226 4.386992 19 C 6.824594 4.961435 4.703395 14.151183 3.846314 20 C 6.767747 4.572169 4.958223 13.449887 3.829258 21 C 6.074627 2.197278 1.320427 12.458144 3.520213 22 C 2.308910 6.449959 7.897880 7.754130 4.738845 23 C 7.344030 5.144966 5.023175 14.389966 4.310597 24 C 2.447435 6.825171 8.736490 5.378926 5.500123 25 C 6.502261 1.320401 1.351911 12.047959 4.057653 26 C 3.733359 7.962938 9.781468 4.820109 6.772087 27 C 2.818189 6.717635 8.812361 4.821393 5.579976 28 C 4.863641 8.856548 10.763744 3.501652 7.873692 29 C 4.199519 7.751401 9.888052 3.502529 6.870951 30 C 5.054203 8.765587 10.816689 2.586377 7.920915 31 C 6.446896 9.916382 11.992813 1.159385 9.239902 32 H 3.318488 4.918606 5.905948 10.903430 2.133194 33 H 3.005852 2.713999 4.196864 9.441292 2.149738 34 H 3.967119 3.295058 3.911308 11.014292 2.193989 35 H 2.723912 5.314277 7.082698 9.199332 2.808057 36 H 4.011811 5.450754 6.766581 10.952946 2.749578 37 H 3.221143 6.383589 7.831413 10.052887 3.485283 38 H 3.783602 2.023952 4.125048 9.695280 1.926942 39 H 5.189711 3.555157 4.896707 11.385664 2.706322 40 H 7.566466 5.763464 5.183456 15.002347 4.704786 41 H 7.498225 5.181108 5.599297 13.839543 4.699082 42 H 6.377504 3.221550 2.147887 13.017220 3.914275 43 H 3.348119 7.279099 8.621776 7.725363 5.746810 44 H 7.233329 2.096517 2.143750 12.294112 4.891554 45 H 4.093861 8.312112 9.965523 5.620250 7.048626 46 H 2.435369 6.021807 8.175355 5.638785 4.817287 47 H 5.827338 9.777637 11.616690 3.482228 8.843058 48 H 4.826259 7.940601 10.142400 3.483926 7.210603 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056799 0.000000 15 C 1.499975 2.873252 3.846982 2.481472 0.000000 16 C 3.167483 3.064726 1.389845 3.845997 4.482389 17 C 3.535980 3.650481 1.392163 3.571556 4.870062 18 C 3.659461 4.392110 5.858623 4.258249 2.213720 19 C 4.437389 4.369081 2.443070 4.857120 5.814403 20 C 4.710036 4.805338 2.431539 4.633009 6.124469 21 C 4.792800 2.523592 3.431249 5.994654 5.373554 22 C 3.902226 4.469661 6.135491 4.769063 2.429543 23 C 5.049240 5.067669 2.784220 5.160252 6.495629 24 C 4.918050 5.531524 6.989423 5.287760 3.573275 25 C 5.581919 3.463282 3.999576 6.491098 6.155237 26 C 6.147019 6.637410 8.274608 6.576703 4.716043 27 C 5.189020 5.829610 7.006415 5.292704 4.106066 28 C 7.332581 7.778760 9.374329 7.634698 5.959443 29 C 6.546996 7.099590 8.271487 6.555891 5.487784 30 C 7.508751 7.985248 9.377572 7.629873 6.286344 31 C 8.880339 9.313652 10.674637 8.927689 7.694920 32 H 1.090598 2.804994 2.629303 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165105 2.622156 34 H 2.715322 1.085590 2.893385 4.194100 3.009567 35 H 2.152047 4.156552 3.521489 1.086941 2.716863 36 H 2.163905 4.222395 2.681847 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217063 2.425610 2.680741 3.752824 3.734840 39 H 3.713656 3.897880 2.124422 3.553970 4.883448 40 H 5.155264 5.039739 3.415726 5.649816 6.464269 41 H 5.584780 5.718845 3.413953 5.321951 6.973251 42 H 4.943215 2.859524 3.755232 6.230416 5.512342 43 H 4.933971 5.326175 7.128821 5.814204 3.485580 44 H 6.436500 4.442904 4.781825 7.211748 7.010091 45 H 6.334671 6.778318 8.536359 6.903484 4.844100 46 H 4.532829 5.264326 6.169637 4.508798 3.696783 47 H 8.270931 8.662832 10.352203 8.616739 6.853836 48 H 7.006265 7.558029 8.525033 6.865019 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742378 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407099 4.184575 6.827444 4.135668 4.806571 22 C 6.628387 7.217780 1.368491 7.981923 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882771 7.712198 1.466539 9.226659 9.080716 25 C 4.524158 4.141752 7.339668 5.119424 4.773080 26 C 9.087950 9.062170 2.503222 10.448885 10.429416 27 C 8.080614 7.490822 2.473507 9.369335 8.856311 28 C 10.278255 10.049336 3.768726 11.629363 11.426799 29 C 9.395718 8.652391 3.749720 10.665845 10.004935 30 C 10.421184 9.870809 4.258879 11.732905 11.239277 31 C 11.763418 11.084566 5.685850 13.059123 12.440952 32 H 2.761757 3.825388 4.306044 3.978371 4.790942 33 H 4.117379 4.453924 3.620402 5.440110 5.704635 34 H 2.948041 4.201842 4.640105 4.234936 5.203982 35 H 4.565089 3.785436 4.040203 5.581745 4.945738 36 H 3.392017 2.932277 5.317087 4.167087 3.785123 37 H 4.566456 4.565660 4.302530 5.519609 5.515046 38 H 3.951712 2.849642 4.889357 4.998426 4.158084 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634298 1.078866 3.402497 41 H 3.828435 2.159525 8.837021 3.390982 1.079585 42 H 3.347053 4.695037 7.056102 4.011883 5.209890 43 H 7.540484 8.249444 2.209884 8.885547 9.510645 44 H 5.392274 4.655805 8.078524 5.858978 5.169126 45 H 9.207792 9.451644 2.733431 10.575122 10.796483 46 H 7.322534 6.538657 2.658011 8.563310 7.889377 47 H 11.205112 11.073952 4.641720 12.566690 12.451503 48 H 9.735466 8.736737 4.614400 10.947501 10.051558 21 22 23 24 25 21 C 0.000000 22 C 6.789142 0.000000 23 C 4.762090 8.798595 0.000000 24 C 7.882244 2.532677 9.735015 0.000000 25 C 2.086167 7.653695 5.206246 8.108708 0.000000 26 C 8.907679 3.020791 11.032396 1.398810 9.207554 27 C 8.111552 3.764152 9.684031 1.398536 7.999621 28 C 9.985981 4.400317 12.127092 2.417286 10.082416 29 C 9.280386 4.943583 10.909299 2.417778 8.988235 30 C 10.159296 5.203887 12.076006 2.792551 9.986380 31 C 11.412343 6.607491 13.340250 4.219541 11.096545 32 H 4.768275 4.222756 4.825179 5.677405 5.909050 33 H 3.240022 3.777739 6.089207 4.646093 3.879407 34 H 2.643094 4.398648 5.188975 5.923338 4.126216 35 H 6.313818 4.841997 5.709848 4.819747 6.491897 36 H 5.974134 5.788546 4.302589 6.341002 6.424100 37 H 6.864548 4.693791 5.912116 5.331231 7.509907 38 H 3.744703 5.587975 5.046306 5.588222 3.223234 39 H 4.671390 7.182129 3.363702 7.315513 4.221508 40 H 4.585873 8.498542 2.156133 9.954784 5.815724 41 H 5.639048 9.353116 2.136565 9.739181 5.283295 42 H 1.077135 6.816072 4.893424 8.224505 3.142609 43 H 7.505038 1.076257 9.765653 2.938771 8.437273 44 H 3.126886 8.501769 5.732307 8.719289 1.077002 45 H 9.007687 2.723254 11.278550 2.156183 9.526617 46 H 7.524655 4.024160 8.780424 2.138874 7.309454 47 H 10.823557 5.059514 13.114783 3.397059 10.978033 48 H 9.645366 5.881635 11.057964 3.397750 9.138356 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115555 8.060043 7.489735 8.366106 33 H 5.697497 4.984132 6.802454 6.215321 7.030235 34 H 6.919456 6.431236 8.153832 7.742841 8.521832 35 H 6.168262 4.571774 7.093148 5.752112 6.919104 36 H 7.648415 6.265812 8.688124 7.493877 8.624599 37 H 6.513105 5.466353 7.587181 6.705873 7.675090 38 H 6.888427 5.279152 7.749993 6.355872 7.521734 39 H 8.694026 6.916209 9.573253 7.985596 9.262333 40 H 11.120176 10.203269 12.349190 11.527133 12.540359 41 H 11.113080 9.382158 12.035766 10.451003 11.738705 42 H 9.184630 8.609301 10.342400 9.833650 10.642313 43 H 2.912382 4.307191 4.245363 5.305696 5.284011 44 H 9.821004 8.469927 10.594118 9.349983 10.381489 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347453 3.321924 0.000000 34 H 9.890990 2.564457 1.773120 0.000000 35 H 8.154578 3.051489 4.236480 4.682868 0.000000 36 H 9.893350 2.504637 4.716480 4.516010 1.771004 37 H 8.972738 2.479603 4.892108 4.822746 1.768408 38 H 8.692935 4.021730 2.539356 3.480364 3.449259 39 H 10.407869 4.271547 4.487455 4.651990 3.446748 40 H 13.893077 4.515336 6.118426 4.701976 6.465963 41 H 12.875872 5.759319 6.552773 6.205845 5.491408 42 H 11.941690 4.685877 3.632960 2.541508 6.705525 43 H 6.617419 5.156686 4.593955 5.158964 5.900073 44 H 11.403783 6.843410 4.766233 5.174157 7.101235 45 H 4.570839 6.836192 5.865051 6.895721 6.652779 46 H 4.586158 5.541062 4.534982 5.966366 3.686382 47 H 2.666694 8.938640 7.669744 8.971558 8.119371 48 H 2.667234 8.011643 6.727983 8.300469 5.950352 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930617 4.789797 0.000000 39 H 3.049353 4.601054 2.388798 0.000000 40 H 4.991452 6.190283 5.969480 4.938538 0.000000 41 H 4.431851 6.197466 4.713956 2.494736 4.285381 42 H 6.209045 6.989444 4.556523 5.338174 4.226654 43 H 6.830716 5.667191 6.562998 8.233762 9.336180 44 H 7.100965 8.264488 3.740771 4.579034 6.583837 45 H 7.983028 6.760856 7.385000 9.195116 11.159217 46 H 5.409488 4.816098 4.413003 5.909721 9.447319 47 H 9.682686 8.515714 8.761889 10.623756 13.249895 48 H 7.714779 7.085888 6.473761 7.966032 11.864704 41 42 43 44 45 41 H 0.000000 42 H 6.128430 0.000000 43 H 10.391949 7.462621 0.000000 44 H 5.479775 4.155134 9.288924 0.000000 45 H 11.553203 9.164800 2.250789 10.217505 0.000000 46 H 8.368594 8.082436 4.773564 7.752307 4.281213 47 H 13.082171 11.135014 4.694806 11.497473 2.449593 48 H 10.391725 10.284628 6.323476 9.390820 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897528 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1209268594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0811042750 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 998. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 998. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2399 766. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000398 -0.000003382 -0.000001999 2 9 0.000000291 -0.000003581 -0.000001088 3 9 0.000000181 -0.000000251 -0.000000800 4 8 -0.000000248 0.000001499 0.000000629 5 7 -0.000000712 -0.000001862 0.000003242 6 7 0.000000348 0.000000180 -0.000001081 7 7 -0.000000935 -0.000000452 0.000003825 8 7 -0.000000834 -0.000002422 0.000005306 9 7 -0.000000356 0.000005383 0.000000706 10 6 0.000000002 -0.000000389 -0.000000083 11 6 0.000000493 -0.000000651 -0.000001874 12 6 -0.000000192 -0.000001848 0.000001407 13 6 -0.000000037 -0.000000319 -0.000000208 14 6 0.000000751 0.000000986 -0.000003282 15 6 0.000000827 -0.000001040 -0.000001973 16 6 0.000000262 -0.000001961 -0.000000596 17 6 0.000000020 0.000001329 0.000000098 18 6 0.000000100 -0.000000505 -0.000001715 19 6 0.000000444 -0.000001941 -0.000000826 20 6 -0.000000053 0.000001380 -0.000000208 21 6 -0.000000866 -0.000003155 0.000003552 22 6 0.000000663 -0.000002579 -0.000001666 23 6 0.000000120 -0.000000267 -0.000000622 24 6 0.000000200 0.000000646 -0.000000847 25 6 -0.000001525 -0.000000520 0.000005349 26 6 0.000000184 -0.000000029 -0.000000939 27 6 0.000000031 0.000002586 -0.000000468 28 6 0.000000045 0.000001177 -0.000000503 29 6 -0.000000160 0.000003757 0.000000086 30 6 -0.000000054 0.000003147 -0.000000182 31 6 -0.000000453 0.000004231 0.000000500 32 1 0.000000691 -0.000001947 -0.000002531 33 1 -0.000000337 -0.000001666 0.000001710 34 1 -0.000000043 -0.000003365 0.000000710 35 1 0.000000557 0.000002294 -0.000002688 36 1 0.000000772 0.000001335 -0.000003375 37 1 0.000001088 0.000000757 -0.000004632 38 1 -0.000000525 0.000001448 0.000001916 39 1 -0.000000169 0.000002616 0.000000349 40 1 0.000000428 -0.000003257 -0.000001254 41 1 -0.000000138 0.000002691 0.000000023 42 1 -0.000000541 -0.000004464 0.000003007 43 1 0.000000610 -0.000003447 -0.000001562 44 1 -0.000001536 0.000000357 0.000006335 45 1 0.000000371 -0.000001492 -0.000001240 46 1 0.000000023 0.000003087 -0.000000366 47 1 0.000000116 0.000000648 -0.000000498 48 1 -0.000000304 0.000005257 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006335 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 0.000000265 RMS 0.000000062 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -2.32D-11 DEPred=-1.01D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-6.18436309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 -0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 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 0.000045 0.000004 NO Predicted change in Energy=-2.344430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742499 -1.573212 2.602383 2 9 0 -3.555958 -0.942228 1.735056 3 9 0 -6.925355 -0.954837 -1.503769 4 8 0 -0.782275 0.312651 -1.216060 5 7 0 -2.180251 1.986192 0.808016 6 7 0 1.562378 -1.045285 0.237841 7 7 0 -1.971427 2.726849 -0.301274 8 7 0 -3.793124 3.458452 0.801923 9 7 0 8.655557 0.780486 -1.744268 10 6 0 -1.502345 -0.185916 -0.116583 11 6 0 -0.864628 -1.548226 0.272384 12 6 0 -1.373777 0.812786 1.053150 13 6 0 -2.968286 -0.396089 -0.486352 14 6 0 -0.773481 -2.475676 -0.936040 15 6 0 0.490705 -1.367187 0.889005 16 6 0 -3.929218 -0.766679 0.446892 17 6 0 -3.407858 -0.222501 -1.795840 18 6 0 2.654868 -0.936560 1.066531 19 6 0 -5.260998 -0.960831 0.140649 20 6 0 -4.735439 -0.407310 -2.156510 21 6 0 -3.275365 2.425763 1.441460 22 6 0 2.395055 -1.186015 2.386772 23 6 0 -5.638988 -0.773559 -1.176822 24 6 0 3.951069 -0.572955 0.484818 25 6 0 -2.963652 3.596879 -0.256603 26 6 0 5.120248 -0.544711 1.252211 27 6 0 4.025825 -0.245053 -0.872678 28 6 0 6.330421 -0.196276 0.684980 29 6 0 5.231490 0.104081 -1.451103 30 6 0 6.392585 0.130847 -0.673630 31 6 0 7.641049 0.489440 -1.264435 32 1 0 -1.520566 -1.988222 1.024416 33 1 0 -0.330025 1.111096 1.134336 34 1 0 -1.696924 0.379141 1.994444 35 1 0 -0.096421 -2.052541 -1.673594 36 1 0 -1.753613 -2.609460 -1.390738 37 1 0 -0.395723 -3.450332 -0.632506 38 1 0 -1.018352 1.250830 -1.305957 39 1 0 -2.679203 0.058458 -2.541342 40 1 0 -5.972368 -1.243598 0.900876 41 1 0 -5.069666 -0.271779 -3.174070 42 1 0 -3.644105 1.973943 2.347059 43 1 0 3.069479 -1.164016 3.225223 44 1 0 -3.084400 4.355376 -1.011609 45 1 0 5.089824 -0.802572 2.301308 46 1 0 3.122166 -0.267567 -1.463114 47 1 0 7.229045 -0.178225 1.284238 48 1 0 5.281126 0.356967 -2.500294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430252 0.000000 3 F 8.720026 4.673647 0.000000 4 O 4.523485 4.239944 6.279072 0.000000 5 N 4.942831 3.365653 6.042352 2.975225 0.000000 6 N 2.557727 5.333820 8.665045 3.074933 4.849972 7 N 5.855522 4.485477 6.288260 2.842406 1.350076 8 N 7.009363 4.504772 5.882535 4.799327 2.183792 9 N 9.330046 12.813842 15.679095 9.464172 11.197438 10 C 3.789022 2.866688 5.650183 1.405675 2.456114 11 C 2.830614 3.122483 6.343441 2.384346 3.809183 12 C 3.545664 2.882184 6.362574 2.397776 1.444774 13 C 4.969490 2.361837 4.123801 2.411106 2.823412 14 C 3.953868 4.150710 6.362454 2.802366 4.992895 15 C 1.743992 4.155945 7.803419 2.978864 4.287857 16 C 5.207837 1.352592 3.580129 3.719357 3.281401 17 C 6.196309 3.606545 3.604776 2.741572 3.628418 18 C 2.534033 6.246705 9.919045 4.310997 5.655766 19 C 6.517447 2.334446 2.339708 4.849884 4.315243 20 C 7.349435 4.101414 2.349807 4.126778 4.587620 21 C 5.786430 3.392388 5.781458 4.212263 1.339309 22 C 1.710950 5.991555 10.102465 5.032080 5.786950 23 C 7.459572 3.584201 1.339588 4.976852 4.849605 24 C 3.972344 7.619377 11.063314 5.107037 6.651825 25 C 6.974180 4.992096 6.161869 4.057723 2.083613 26 C 4.695259 8.698719 12.363664 6.455014 7.739513 27 C 4.961883 8.047966 10.992289 4.852501 6.805774 28 C 6.066074 9.969935 13.456658 7.379933 8.786913 29 C 6.276551 9.405616 12.202990 6.021969 7.973698 30 C 6.749781 10.292073 13.387881 7.197631 8.895566 31 C 8.172931 11.679880 14.639787 8.425318 10.148559 32 H 2.789924 2.396234 6.055687 3.295273 4.034598 33 H 3.242064 3.870872 7.397706 2.523174 2.072586 34 H 3.183089 2.295497 6.430668 3.338913 2.055196 35 H 4.383780 4.981977 6.918681 2.504768 5.178040 36 H 4.821763 3.974757 5.431157 3.084273 5.112393 37 H 3.909429 4.677929 7.044337 3.827532 5.900461 38 H 5.133316 4.527329 6.308469 0.971594 2.521835 39 H 6.389702 4.478577 4.486996 2.327944 3.896577 40 H 6.934927 2.574046 2.602669 5.817250 4.982000 41 H 8.297132 5.180765 2.588447 4.749430 5.413332 42 H 5.647105 2.981002 5.845788 4.862693 2.124069 43 H 2.443400 6.794572 11.059106 6.061480 6.582276 44 H 7.928067 5.985912 6.572178 4.656738 3.121146 45 H 4.425355 8.665431 12.604219 6.935211 7.928500 46 H 4.888331 7.435106 10.071081 3.955040 6.192987 47 H 6.764523 10.821424 14.447254 8.406765 9.666764 48 H 7.096621 9.885350 12.317146 6.198068 8.322946 6 7 8 9 10 6 N 0.000000 7 N 5.196866 0.000000 8 N 7.020202 2.251859 0.000000 9 N 7.587845 10.899695 12.985540 0.000000 10 C 3.202602 2.956070 4.401448 10.332777 0.000000 11 C 2.478810 4.453128 5.824373 10.006183 1.553662 12 C 3.569057 2.419770 3.593870 10.412211 1.543442 13 C 4.633878 3.283401 4.146987 11.750763 1.526396 14 C 2.979975 5.376269 6.881325 10.008126 2.538849 15 C 1.294650 4.923412 6.453338 8.843723 2.525640 16 C 5.502630 4.073995 4.242205 12.867458 2.558222 17 C 5.432870 3.604959 4.521750 12.105149 2.540123 18 C 1.375530 6.057562 7.807864 6.845225 4.386986 19 C 6.824590 4.961406 4.703403 14.151170 3.846314 20 C 6.767749 4.572156 4.958266 13.449892 3.829258 21 C 6.074589 2.197277 1.320427 12.458038 3.520222 22 C 2.308910 6.449982 7.897872 7.754128 4.738851 23 C 7.344030 5.144943 5.023202 14.389965 4.310597 24 C 2.447435 6.825145 8.736436 5.378925 5.500110 25 C 6.502239 1.320401 1.351911 12.047873 4.057655 26 C 3.733358 7.962931 9.781424 4.820108 6.772080 27 C 2.818190 6.717569 8.812275 4.821393 5.579950 28 C 4.863640 8.856525 10.763683 3.501652 7.873680 29 C 4.199519 7.751324 9.887952 3.502529 6.870923 30 C 5.054203 8.765533 10.816602 2.586376 7.920894 31 C 6.446896 9.916319 11.992714 1.159385 9.239877 32 H 3.318489 4.918600 5.905953 10.903433 2.133194 33 H 3.005806 2.714007 4.196860 9.441205 2.149738 34 H 3.967076 3.295058 3.911306 11.014214 2.193988 35 H 2.723924 5.314271 7.082714 9.199356 2.808059 36 H 4.011821 5.450740 6.766603 10.952970 2.749576 37 H 3.221167 6.383582 7.831425 10.052936 3.485284 38 H 3.783599 2.023949 4.125059 9.695250 1.926941 39 H 5.189712 3.555160 4.896754 11.385669 2.706321 40 H 7.566461 5.763432 5.183452 15.002330 4.704787 41 H 7.498229 5.181101 5.599349 13.839557 4.699082 42 H 6.377461 3.221550 2.147886 13.017104 3.914289 43 H 3.348119 7.279130 8.621769 7.725360 5.746818 44 H 7.233312 2.096517 2.143750 12.294032 4.891554 45 H 4.093859 8.312130 9.965503 5.620250 7.048628 46 H 2.435370 6.021718 8.175258 5.638784 4.817252 47 H 5.827337 9.777627 11.616637 3.482228 8.843050 48 H 4.826259 7.940501 10.142281 3.483925 7.210567 11 12 13 14 15 11 C 0.000000 12 C 2.538347 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889887 3.056808 0.000000 15 C 1.499975 2.873242 3.846981 2.481472 0.000000 16 C 3.167488 3.064724 1.389845 3.846017 4.482387 17 C 3.535974 3.650486 1.392163 3.571554 4.870061 18 C 3.659461 4.392081 5.858619 4.258256 2.213720 19 C 4.437393 4.369080 2.443069 4.857141 5.814400 20 C 4.710031 4.805343 2.431540 4.633012 6.124468 21 C 4.792805 2.523592 3.431269 5.994668 5.373543 22 C 3.902226 4.469659 6.135491 4.769060 2.429543 23 C 5.049240 5.067671 2.784220 5.160266 6.495628 24 C 4.918050 5.531479 6.989415 5.287774 3.573274 25 C 5.581920 3.463283 3.999575 6.491102 6.155238 26 C 6.147018 6.637378 8.274604 6.576709 4.716042 27 C 5.189022 5.829540 7.006400 5.292734 4.106066 28 C 7.332580 7.778717 9.374322 7.634710 5.959441 29 C 6.546997 7.099514 8.271472 6.555922 5.487784 30 C 7.508752 7.985185 9.377560 7.629896 6.286343 31 C 8.880340 9.313584 10.674623 8.927714 7.694920 32 H 1.090598 2.804999 2.629296 2.153865 2.109320 33 H 2.846182 1.088576 3.443640 4.165098 2.622150 34 H 2.715318 1.085590 2.893388 4.194099 3.009548 35 H 2.152047 4.156546 3.521504 1.086941 2.716863 36 H 2.163905 4.222397 2.681857 1.088718 3.431827 37 H 2.157940 4.687452 3.995978 1.088480 2.727681 38 H 3.217064 2.425613 2.680734 3.752819 3.734853 39 H 3.713646 3.897887 2.124422 3.553957 4.883448 40 H 5.155270 5.039736 3.415726 5.649841 6.464266 41 H 5.584774 5.718852 3.413953 5.321949 6.973250 42 H 4.943222 2.859523 3.755263 6.230436 5.512325 43 H 4.933971 5.326178 7.128822 5.814198 3.485580 44 H 6.436500 4.442905 4.781819 7.211749 7.010095 45 H 6.334669 6.778305 8.536358 6.903481 4.844098 46 H 4.532831 5.264243 6.169618 4.508837 3.696784 47 H 8.270930 8.662797 10.352198 8.616747 6.853835 48 H 7.006268 7.557941 8.525014 6.865058 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615360 6.742380 0.000000 19 C 1.380260 2.780153 7.969867 0.000000 20 C 2.748972 1.388059 8.079897 2.420648 0.000000 21 C 3.407107 4.184611 6.827405 4.135682 4.806611 22 C 6.628379 7.217784 1.368491 7.981912 8.490686 23 C 2.357925 2.380082 8.593442 1.383357 1.382146 24 C 7.882758 7.712199 1.466539 9.226650 9.080720 25 C 4.524142 4.141767 7.339654 5.119406 4.773091 26 C 9.087939 9.062175 2.503222 10.448875 10.429421 27 C 8.080597 7.490819 2.473507 9.369324 8.856314 28 C 10.278241 10.049340 3.768726 11.629352 11.426805 29 C 9.395700 8.652389 3.749720 10.665834 10.004938 30 C 10.421167 9.870810 4.258878 11.732894 11.239282 31 C 11.763399 11.084566 5.685849 13.059110 12.440958 32 H 2.761757 3.825374 4.306044 3.978367 4.790927 33 H 4.117378 4.453927 3.620370 5.440109 5.704638 34 H 2.948043 4.201848 4.640063 4.234939 5.203989 35 H 4.565111 3.785446 4.040209 5.581771 4.945754 36 H 3.392047 2.932270 5.317092 4.167118 3.785124 37 H 4.566473 4.565654 4.302544 5.519627 5.515044 38 H 3.951703 2.849636 4.889368 4.998415 4.158076 39 H 3.342594 1.079652 6.516066 3.859752 2.143162 40 H 2.146629 3.858968 8.634287 1.078866 3.402497 41 H 3.828435 2.159526 8.837027 3.390982 1.079585 42 H 3.347078 4.695082 7.056050 4.011918 5.209943 43 H 7.540474 8.249449 2.209884 8.885534 9.510647 44 H 5.392253 4.655814 8.078518 5.858953 5.169129 45 H 9.207782 9.451651 2.733430 10.575112 10.796489 46 H 7.322516 6.538650 2.658010 8.563299 7.889378 47 H 11.205099 11.073958 4.641720 12.566679 12.451510 48 H 9.735446 8.736731 4.614400 10.947490 10.051561 21 22 23 24 25 21 C 0.000000 22 C 6.789125 0.000000 23 C 4.762119 8.798590 0.000000 24 C 7.882184 2.532676 9.735013 0.000000 25 C 2.086167 7.653708 5.206241 8.108673 0.000000 26 C 8.907628 3.020790 11.032394 1.398810 9.207536 27 C 8.111465 3.764151 9.684029 1.398536 7.999548 28 C 9.985914 4.400316 12.127091 2.417286 10.082381 29 C 9.280286 4.943581 10.909298 2.417777 8.988149 30 C 10.159207 5.203885 12.076005 2.792550 9.986313 31 C 11.412244 6.607489 13.340249 4.219541 11.096467 32 H 4.768282 4.222753 4.825169 5.677406 5.909049 33 H 3.240016 3.777748 6.089208 4.646038 3.879409 34 H 2.643091 4.398628 5.188980 5.923283 4.126215 35 H 6.313831 4.841993 5.709871 4.819760 6.491904 36 H 5.974156 5.788543 4.302608 6.341014 6.424103 37 H 6.864559 4.693785 5.912125 5.331258 7.509910 38 H 3.744713 5.588006 5.046295 5.588221 3.223241 39 H 4.671429 7.182139 3.363702 7.315520 4.221536 40 H 4.585877 8.498528 2.156133 9.954771 5.815698 41 H 5.639092 9.353120 2.136565 9.739190 5.283315 42 H 1.077135 6.816038 4.893472 8.224433 3.142609 43 H 7.505023 1.076258 9.765647 2.938770 8.437292 44 H 3.126887 8.501790 5.732293 8.719264 1.077002 45 H 9.007657 2.723254 11.278548 2.156183 9.526623 46 H 7.524558 4.024159 8.780422 2.138873 7.309363 47 H 10.823497 5.059513 13.114782 3.397059 10.978008 48 H 9.645252 5.881634 11.057963 3.397749 9.138246 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382063 2.420892 0.000000 30 C 2.405011 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447309 1.426991 32 H 6.799707 6.115558 8.060043 7.489739 8.366108 33 H 5.697461 4.984042 6.802403 6.215225 7.030157 34 H 6.919410 6.431163 8.153776 7.742762 8.521761 35 H 6.168267 4.571803 7.093158 5.752143 6.919126 36 H 7.648420 6.265836 8.688134 7.493905 8.624619 37 H 6.513120 5.466405 7.587205 6.705929 7.675132 38 H 6.888440 5.279121 7.749995 6.355834 7.521715 39 H 8.694037 6.916210 9.573264 7.985597 9.262339 40 H 11.120162 10.203256 12.349175 11.527119 12.540344 41 H 11.113091 9.382167 12.035778 10.451014 11.738718 42 H 9.184562 8.609208 10.342318 9.833545 10.642213 43 H 2.912382 4.307189 4.245362 5.305694 5.284009 44 H 9.820996 8.469860 10.594093 9.349903 10.381431 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762830 0.000000 33 H 8.347370 3.321934 0.000000 34 H 9.890915 2.564462 1.773120 0.000000 35 H 8.154601 3.051489 4.236465 4.682862 0.000000 36 H 9.893372 2.504638 4.716475 4.516017 1.771004 37 H 8.972784 2.479602 4.892103 4.822743 1.768409 38 H 8.692910 4.021730 2.539360 3.480366 3.449257 39 H 10.407874 4.271530 4.487459 4.651996 3.446747 40 H 13.893060 4.515337 6.118425 4.701978 6.465991 41 H 12.875886 5.759303 6.552778 6.205854 5.491421 42 H 11.941580 4.685890 3.632950 2.541505 6.705542 43 H 6.617416 5.156683 4.593971 5.158948 5.900068 44 H 11.403712 6.843406 4.766237 5.174156 7.101242 45 H 4.570839 6.836189 5.865042 6.895691 6.652774 46 H 4.586158 5.541066 4.534873 5.966285 3.686425 47 H 2.666694 8.938640 7.669704 8.971508 8.119377 48 H 2.667234 8.011648 6.727872 8.300382 5.950392 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930602 4.789794 0.000000 39 H 3.049327 4.601038 2.388797 0.000000 40 H 4.991489 6.190307 5.969469 4.938538 0.000000 41 H 4.431843 6.197458 4.713950 2.494737 4.285381 42 H 6.209080 6.989460 4.556533 5.338219 4.226681 43 H 6.830711 5.667181 6.563036 8.233775 9.336162 44 H 7.100962 8.264489 3.740775 4.579057 6.583804 45 H 7.983024 6.760853 7.385028 9.195130 11.159203 46 H 5.409521 4.816165 4.412949 5.909716 9.447308 47 H 9.682693 8.515731 8.761899 10.623768 13.249879 48 H 7.714814 7.085956 6.473705 7.966030 11.864691 41 42 43 44 45 41 H 0.000000 42 H 6.128487 0.000000 43 H 10.391954 7.462585 0.000000 44 H 5.479788 4.155135 9.288953 0.000000 45 H 11.553213 9.164750 2.250789 10.217523 0.000000 46 H 8.368601 8.082339 4.773562 7.752220 4.281213 47 H 13.082184 11.134936 4.694805 11.497460 2.449593 48 H 10.391736 10.284512 6.323473 9.390712 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897521 0.0621769 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1218907216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0820681494 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000003 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2306 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2433 671. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000960 -0.000003375 -0.000002144 2 9 0.000000519 -0.000003650 -0.000000825 3 9 0.000000218 -0.000000252 -0.000000793 4 8 -0.000000160 0.000001281 0.000000609 5 7 -0.000000661 -0.000001902 0.000002858 6 7 0.000000266 0.000000178 -0.000001732 7 7 -0.000000935 0.000000044 0.000004286 8 7 -0.000001559 -0.000002419 0.000004972 9 7 -0.000000388 0.000005282 0.000000741 10 6 0.000000038 -0.000000315 0.000000037 11 6 0.000000509 -0.000000713 -0.000002063 12 6 -0.000000322 -0.000002071 0.000001233 13 6 0.000000213 -0.000000358 -0.000000249 14 6 0.000000742 0.000001125 -0.000003207 15 6 0.000000070 -0.000001057 -0.000001677 16 6 0.000000244 -0.000001922 -0.000000872 17 6 -0.000000157 0.000001357 -0.000000061 18 6 0.000000607 -0.000000701 -0.000000863 19 6 0.000000093 -0.000002010 -0.000001022 20 6 0.000000016 0.000001416 -0.000000099 21 6 -0.000000630 -0.000002966 0.000003803 22 6 0.000000326 -0.000002397 -0.000001564 23 6 0.000000235 -0.000000287 -0.000000527 24 6 0.000000142 0.000000664 -0.000000924 25 6 -0.000000999 -0.000000789 0.000005268 26 6 0.000000330 0.000000010 -0.000000833 27 6 -0.000000030 0.000002546 -0.000000401 28 6 0.000000139 0.000001228 -0.000000615 29 6 -0.000000020 0.000003804 -0.000000077 30 6 -0.000000079 0.000003034 0.000000086 31 6 -0.000000299 0.000004395 0.000000367 32 1 0.000000700 -0.000001923 -0.000002540 33 1 -0.000000354 -0.000001717 0.000001682 34 1 -0.000000057 -0.000003296 0.000000835 35 1 0.000000566 0.000002272 -0.000002715 36 1 0.000000753 0.000001334 -0.000003398 37 1 0.000001101 0.000000714 -0.000004617 38 1 -0.000000525 0.000001521 0.000001949 39 1 -0.000000231 0.000002622 0.000000395 40 1 0.000000456 -0.000003277 -0.000001247 41 1 -0.000000102 0.000002695 0.000000078 42 1 -0.000000578 -0.000004510 0.000003175 43 1 0.000000445 -0.000003447 -0.000001753 44 1 -0.000001586 0.000000362 0.000006388 45 1 0.000000358 -0.000001472 -0.000001280 46 1 -0.000000108 0.000003064 -0.000000461 47 1 0.000000041 0.000000650 -0.000000537 48 1 -0.000000307 0.000005223 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006388 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 0.000000322 RMS 0.000000078 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= 3.59D-11 DEPred=-2.34D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.10278207D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850072D-03 Quartic linear search produced a step of -0.80898. Iteration 1 RMS(Cart)= 0.00003764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 0.00000 -0.00000 2.65634 R6 1.83605 0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 0.00000 2.59938 R12 2.49520 -0.00000 -0.00000 0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 -0.00000 0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 -0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 -0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 0.00000 2.60831 R30 2.62305 -0.00000 -0.00000 0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 -0.00000 0.00000 -0.00000 2.58607 R33 2.77136 0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 -0.00000 0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 -0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 -0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 -0.00000 0.00000 2.03549 R39 2.03383 -0.00000 -0.00000 0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 0.00000 2.64337 R41 2.64285 0.00000 -0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 -0.00000 0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 -0.00000 0.00000 2.61007 R44 2.04232 -0.00000 -0.00000 0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 -0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 -0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 -0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 -0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 -0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 -0.00000 0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 -0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 -0.00000 0.00000 -0.00000 1.79131 A9 1.87188 -0.00000 -0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 -0.00000 0.00000 1.89717 A11 1.92978 0.00000 0.00000 -0.00000 0.00000 1.92979 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 -0.00000 0.00000 -0.00000 1.93124 A15 1.93817 0.00000 -0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 -0.00000 0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 -0.00000 0.00000 -0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 0.00000 1.91428 A20 1.88460 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00120 D99 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D100 3.14055 0.00000 0.00000 -0.00000 0.00000 3.14055 D101 -3.13887 -0.00000 -0.00000 0.00000 -0.00000 -3.13887 D102 0.00940 -0.00000 -0.00000 0.00000 -0.00000 0.00939 D103 0.00287 -0.00000 -0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 0.00000 -0.00000 -0.00000 -0.00000 -3.13205 D105 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D107 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 -0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 -0.00000 0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 -0.00000 0.00000 -0.00172 D121 0.00078 -0.00000 -0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 -0.00000 0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 -0.00000 -0.00000 0.00000 -0.00000 -0.00157 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 0.000038 0.000004 NO Predicted change in Energy=-3.540162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573161 2.602392 2 9 0 -3.555967 -0.942266 1.735044 3 9 0 -6.925340 -0.954856 -1.503806 4 8 0 -0.782272 0.312681 -1.216032 5 7 0 -2.180280 1.986194 0.808044 6 7 0 1.562385 -1.045280 0.237841 7 7 0 -1.971436 2.726870 -0.301230 8 7 0 -3.793177 3.458428 0.801927 9 7 0 8.655577 0.780414 -1.744298 10 6 0 -1.502349 -0.185902 -0.116566 11 6 0 -0.864622 -1.548210 0.272392 12 6 0 -1.373801 0.812791 1.053177 13 6 0 -2.968284 -0.396084 -0.486350 14 6 0 -0.773471 -2.475652 -0.936038 15 6 0 0.490711 -1.367166 0.889011 16 6 0 -3.929219 -0.766700 0.446880 17 6 0 -3.407848 -0.222476 -1.795839 18 6 0 2.654876 -0.936543 1.066530 19 6 0 -5.260995 -0.960861 0.140624 20 6 0 -4.735425 -0.407292 -2.156521 21 6 0 -3.275419 2.425739 1.441464 22 6 0 2.395061 -1.185972 2.386775 23 6 0 -5.638977 -0.773569 -1.176847 24 6 0 3.951079 -0.572955 0.484811 25 6 0 -2.963677 3.596883 -0.256574 26 6 0 5.120254 -0.544683 1.252208 27 6 0 4.025841 -0.245098 -0.872696 28 6 0 6.330430 -0.196267 0.684971 29 6 0 5.231509 0.104017 -1.451127 30 6 0 6.392600 0.130810 -0.673649 31 6 0 7.641067 0.489384 -1.264461 32 1 0 -1.520556 -1.988216 1.024422 33 1 0 -0.330052 1.111108 1.134377 34 1 0 -1.696955 0.379135 1.994464 35 1 0 -0.096419 -2.052505 -1.673594 36 1 0 -1.753605 -2.609444 -1.390731 37 1 0 -0.395702 -3.450306 -0.632512 38 1 0 -1.018348 1.250862 -1.305917 39 1 0 -2.679191 0.058504 -2.541330 40 1 0 -5.972367 -1.243650 0.900841 41 1 0 -5.069646 -0.271746 -3.174081 42 1 0 -3.644176 1.973901 2.347047 43 1 0 3.069485 -1.163962 3.225226 44 1 0 -3.084416 4.355389 -1.011572 45 1 0 5.089826 -0.802508 2.301314 46 1 0 3.122185 -0.267633 -1.463135 47 1 0 7.229051 -0.178194 1.284233 48 1 0 5.281149 0.356867 -2.500326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523462 4.239944 6.279073 0.000000 5 N 4.942809 3.365668 6.042353 2.975224 0.000000 6 N 2.557727 5.333832 8.665044 3.074934 4.850000 7 N 5.855490 4.485499 6.288280 2.842408 1.350076 8 N 7.009348 4.504784 5.882510 4.799316 2.183792 9 N 9.330046 12.813870 15.679094 9.464187 11.197507 10 C 3.789009 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122477 6.343442 2.384345 3.809185 12 C 3.545643 2.882189 6.362572 2.397776 1.444774 13 C 4.969486 2.361838 4.123801 2.411107 2.823412 14 C 3.953879 4.150691 6.362442 2.802370 4.992895 15 C 1.743993 4.155950 7.803422 2.978855 4.287863 16 C 5.207841 1.352592 3.580129 3.719357 3.281410 17 C 6.196307 3.606545 3.604776 2.741573 3.628410 18 C 2.534033 6.246720 9.919047 4.310990 5.655787 19 C 6.517455 2.334446 2.339708 4.849885 4.315251 20 C 7.349437 4.101414 2.349807 4.126779 4.587613 21 C 5.786420 3.392396 5.781433 4.212253 1.339309 22 C 1.710950 5.991568 10.102471 5.032060 5.786949 23 C 7.459578 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619397 11.063315 5.107037 6.651863 25 C 6.974154 4.992116 6.161874 4.057717 2.083613 26 C 4.695259 8.698737 12.363664 6.455005 7.739535 27 C 4.961883 8.047991 10.992289 4.852519 6.805842 28 C 6.066074 9.969956 13.456658 7.379930 8.786948 29 C 6.276552 9.405643 12.202990 6.021990 7.973773 30 C 6.749781 10.292098 13.387881 7.197641 8.895624 31 C 8.172932 11.679907 14.639786 8.425331 10.148624 32 H 2.789928 2.396225 6.055697 3.295273 4.034598 33 H 3.242028 3.870875 7.397705 2.523175 2.072585 34 H 3.183080 2.295502 6.430664 3.338914 2.055196 35 H 4.383791 4.981959 6.918657 2.504768 5.178039 36 H 4.821771 3.974728 5.431141 3.084286 5.112392 37 H 3.909449 4.677912 7.044331 3.827533 5.900462 38 H 5.133283 4.527335 6.308479 0.971594 2.521831 39 H 6.389696 4.478577 4.486996 2.327945 3.896564 40 H 6.934937 2.574046 2.602669 5.817251 4.982011 41 H 8.297133 5.180765 2.588447 4.749430 5.413322 42 H 5.647106 2.980999 5.845744 4.862682 2.124069 43 H 2.443400 6.794586 11.059113 6.061458 6.582269 44 H 7.928037 5.985934 6.572191 4.656733 3.121146 45 H 4.425354 8.665445 12.604220 6.935193 7.928502 46 H 4.888333 7.435132 10.071082 3.955073 6.193070 47 H 6.764522 10.821444 14.447254 8.406757 9.666790 48 H 7.096622 9.885380 12.317144 6.198099 8.323036 6 7 8 9 10 6 N 0.000000 7 N 5.196884 0.000000 8 N 7.020229 2.251859 0.000000 9 N 7.587846 10.899751 12.985627 0.000000 10 C 3.202613 2.956076 4.401439 10.332799 0.000000 11 C 2.478809 4.453132 5.824368 10.006184 1.553662 12 C 3.569088 2.419770 3.593870 10.412269 1.543442 13 C 4.633883 3.283415 4.146971 11.750776 1.526396 14 C 2.979964 5.376276 6.881311 10.008107 2.538848 15 C 1.294650 4.923410 6.453342 8.843724 2.525640 16 C 5.502637 4.074017 4.242201 12.867475 2.558221 17 C 5.432871 3.604966 4.521717 12.105151 2.540123 18 C 1.375530 6.057568 7.807891 6.845226 4.386991 19 C 6.824595 4.961430 4.703395 14.151182 3.846314 20 C 6.767748 4.572167 4.958229 13.449889 3.829258 21 C 6.074621 2.197277 1.320427 12.458123 3.520213 22 C 2.308910 6.449962 7.897878 7.754128 4.738846 23 C 7.344031 5.144962 5.023179 14.389967 4.310597 24 C 2.447436 6.825166 8.736481 5.378926 5.500121 25 C 6.502258 1.320401 1.351911 12.047942 4.057653 26 C 3.733359 7.962933 9.781457 4.820108 6.772085 27 C 2.818190 6.717626 8.812349 4.821393 5.579974 28 C 4.863641 8.856541 10.763730 3.501652 7.873690 29 C 4.199519 7.751390 9.888037 3.502529 6.870949 30 C 5.054203 8.765576 10.816673 2.586376 7.920913 31 C 6.446896 9.916369 11.992794 1.159385 9.239898 32 H 3.318488 4.918605 5.905949 10.903431 2.133195 33 H 3.005845 2.714000 4.196863 9.441275 2.149738 34 H 3.967112 3.295058 3.911308 11.014276 2.193989 35 H 2.723916 5.314273 7.082697 9.199341 2.808056 36 H 4.011813 5.450753 6.766585 10.952954 2.749578 37 H 3.221144 6.383588 7.831414 10.052896 3.485283 38 H 3.783601 2.023951 4.125049 9.695274 1.926942 39 H 5.189711 3.555158 4.896715 11.385666 2.706321 40 H 7.566466 5.763458 5.183453 15.002345 4.704786 41 H 7.498227 5.181108 5.599305 13.839548 4.699083 42 H 6.377498 3.221550 2.147886 13.017198 3.914277 43 H 3.348119 7.279104 8.621774 7.725361 5.746811 44 H 7.233327 2.096517 2.143750 12.294095 4.891554 45 H 4.093861 8.312110 9.965514 5.620250 7.048625 46 H 2.435370 6.021798 8.175345 5.638784 4.817285 47 H 5.827338 9.777630 11.616675 3.482228 8.843055 48 H 4.826259 7.940588 10.142383 3.483926 7.210600 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056800 0.000000 15 C 1.499975 2.873250 3.846982 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846000 4.482390 17 C 3.535979 3.650482 1.392163 3.571554 4.870061 18 C 3.659461 4.392105 5.858623 4.258251 2.213720 19 C 4.437391 4.369081 2.443070 4.857124 5.814403 20 C 4.710035 4.805339 2.431539 4.633009 6.124469 21 C 4.792801 2.523592 3.431251 5.994655 5.373552 22 C 3.902226 4.469660 6.135491 4.769063 2.429543 23 C 5.049240 5.067669 2.784220 5.160254 6.495630 24 C 4.918050 5.531516 6.989422 5.287763 3.573274 25 C 5.581919 3.463282 3.999575 6.491098 6.155237 26 C 6.147019 6.637401 8.274607 6.576706 4.716042 27 C 5.189022 5.829601 7.006415 5.292710 4.106067 28 C 7.332581 7.778750 9.374327 7.634703 5.959442 29 C 6.546997 7.099578 8.271487 6.555898 5.487785 30 C 7.508752 7.985237 9.377572 7.629880 6.286344 31 C 8.880340 9.313639 10.674636 8.927696 7.694920 32 H 1.090598 2.804996 2.629303 2.153865 2.109321 33 H 2.846182 1.088576 3.443639 4.165103 2.622155 34 H 2.715321 1.085590 2.893386 4.194100 3.009564 35 H 2.152047 4.156550 3.521489 1.086941 2.716865 36 H 2.163905 4.222396 2.681849 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727679 38 H 3.217063 2.425609 2.680741 3.752823 3.734841 39 H 3.713653 3.897881 2.124422 3.553967 4.883447 40 H 5.155266 5.039739 3.415726 5.649821 6.464269 41 H 5.584779 5.718846 3.413953 5.321950 6.973251 42 H 4.943215 2.859524 3.755236 6.230418 5.512339 43 H 4.933971 5.326174 7.128821 5.814203 3.485580 44 H 6.436500 4.442904 4.781824 7.211747 7.010091 45 H 6.334670 6.778311 8.536357 6.903486 4.844099 46 H 4.532831 5.264317 6.169637 4.508804 3.696784 47 H 8.270931 8.662822 10.352202 8.616744 6.853836 48 H 7.006267 7.558016 8.525033 6.865027 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615369 6.742379 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407098 4.184580 6.827438 4.135669 4.806577 22 C 6.628386 7.217780 1.368491 7.981921 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882770 7.712199 1.466539 9.226659 9.080717 25 C 4.524155 4.141755 7.339665 5.119420 4.773082 26 C 9.087948 9.062171 2.503222 10.448882 10.429416 27 C 8.080614 7.490824 2.473507 9.369335 8.856314 28 C 10.278253 10.049337 3.768726 11.629361 11.426800 29 C 9.395717 8.652393 3.749720 10.665845 10.004938 30 C 10.421182 9.870811 4.258878 11.732904 11.239279 31 C 11.763415 11.084568 5.685850 13.059122 12.440955 32 H 2.761759 3.825386 4.306044 3.978372 4.790940 33 H 4.117379 4.453924 3.620397 5.440110 5.704635 34 H 2.948043 4.201844 4.640097 4.234937 5.203984 35 H 4.565091 3.785434 4.040207 5.581748 4.945738 36 H 3.392022 2.932277 5.317088 4.167092 3.785124 37 H 4.566461 4.565659 4.302530 5.519615 5.515047 38 H 3.951712 2.849642 4.889358 4.998425 4.158084 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347055 4.695043 7.056093 4.011887 5.209898 43 H 7.540482 8.249444 2.209884 8.885545 9.510645 44 H 5.392270 4.655807 8.078522 5.858973 5.169127 45 H 9.207788 9.451644 2.733430 10.575119 10.796483 46 H 7.322535 6.538659 2.658011 8.563311 7.889380 47 H 11.205109 11.073952 4.641720 12.566688 12.451504 48 H 9.735466 8.736739 4.614400 10.947503 10.051562 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762093 8.798594 0.000000 24 C 7.882234 2.532676 9.735015 0.000000 25 C 2.086167 7.653697 5.206245 8.108702 0.000000 26 C 8.907668 3.020790 11.032396 1.398810 9.207548 27 C 8.111541 3.764152 9.684033 1.398536 7.999611 28 C 9.985966 4.400316 12.127092 2.417286 10.082407 29 C 9.280371 4.943582 10.909301 2.417778 8.988222 30 C 10.159280 5.203886 12.076007 2.792551 9.986367 31 C 11.412324 6.607490 13.340251 4.219541 11.096530 32 H 4.768276 4.222755 4.825178 5.677405 5.909050 33 H 3.240021 3.777741 6.089207 4.646083 3.879407 34 H 2.643094 4.398643 5.188977 5.923327 4.126216 35 H 6.313817 4.841999 5.709850 4.819753 6.491895 36 H 5.974137 5.788545 4.302593 6.341006 6.424101 37 H 6.864550 4.693789 5.912120 5.331234 7.509907 38 H 3.744704 5.587979 5.046305 5.588221 3.223235 39 H 4.671396 7.182130 3.363702 7.315515 4.221513 40 H 4.585872 8.498540 2.156134 9.954782 5.815719 41 H 5.639054 9.353116 2.136565 9.739183 5.283299 42 H 1.077135 6.816066 4.893429 8.224493 3.142609 43 H 7.505035 1.076258 9.765652 2.938771 8.437275 44 H 3.126886 8.501772 5.732304 8.719285 1.077002 45 H 9.007676 2.723253 11.278548 2.156183 9.526612 46 H 7.524644 4.024160 8.780427 2.138874 7.309445 47 H 10.823542 5.059513 13.114783 3.397059 10.978023 48 H 9.645350 5.881634 11.057967 3.397749 9.138341 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060042 7.489736 8.366106 33 H 5.697488 4.984119 6.802442 6.215306 7.030220 34 H 6.919445 6.431225 8.153819 7.742828 8.521818 35 H 6.168268 4.571781 7.093155 5.752121 6.919113 36 H 7.648418 6.265818 8.688129 7.493885 8.624606 37 H 6.513108 5.466359 7.587185 6.705881 7.675097 38 H 6.888426 5.279149 7.749991 6.355867 7.521730 39 H 8.694028 6.916211 9.573255 7.985599 9.262335 40 H 11.120173 10.203269 12.349188 11.527133 12.540357 41 H 11.113082 9.382162 12.035768 10.451007 11.738709 42 H 9.184615 8.609288 10.342383 9.833634 10.642295 43 H 2.912381 4.307190 4.245361 5.305695 5.284009 44 H 9.820999 8.469919 10.594110 9.349972 10.381478 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141808 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347437 3.321926 0.000000 34 H 9.890975 2.564458 1.773120 0.000000 35 H 8.154587 3.051489 4.236476 4.682866 0.000000 36 H 9.893358 2.504636 4.716479 4.516012 1.771004 37 H 8.972746 2.479604 4.892106 4.822746 1.768409 38 H 8.692930 4.021731 2.539354 3.480364 3.449257 39 H 10.407871 4.271544 4.487455 4.651991 3.446743 40 H 13.893075 4.515338 6.118426 4.701978 6.465967 41 H 12.875876 5.759317 6.552774 6.205848 5.491407 42 H 11.941670 4.685879 3.632959 2.541508 6.705525 43 H 6.617417 5.156685 4.593957 5.158960 5.900075 44 H 11.403768 6.843409 4.766233 5.174157 7.101233 45 H 4.570839 6.836190 5.865044 6.895710 6.652783 46 H 4.586158 5.541063 4.534968 5.966356 3.686390 47 H 2.666694 8.938640 7.669732 8.971544 8.119377 48 H 2.667234 8.011645 6.727966 8.300456 5.950362 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930618 4.789796 0.000000 39 H 3.049349 4.601050 2.388800 0.000000 40 H 4.991458 6.190291 5.969479 4.938538 0.000000 41 H 4.431850 6.197465 4.713957 2.494737 4.285381 42 H 6.209049 6.989447 4.556523 5.338181 4.226656 43 H 6.830715 5.667188 6.563003 8.233764 9.336177 44 H 7.100966 8.264487 3.740771 4.579038 6.583831 45 H 7.983029 6.760857 7.385000 9.195117 11.159213 46 H 5.409495 4.816105 4.412998 5.909724 9.447321 47 H 9.682691 8.515719 8.761887 10.623757 13.249891 48 H 7.714788 7.085897 6.473754 7.966035 11.864705 41 42 43 44 45 41 H 0.000000 42 H 6.128438 0.000000 43 H 10.391950 7.462614 0.000000 44 H 5.479778 4.155134 9.288928 0.000000 45 H 11.553204 9.164787 2.250787 10.217502 0.000000 46 H 8.368599 8.082425 4.773564 7.752299 4.281213 47 H 13.082173 11.134996 4.694804 11.497465 2.449593 48 H 10.391730 10.284612 6.323475 9.390806 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897528 0.0621766 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1211354900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0813129060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -0.000002 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 927. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3053 353. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000722 -0.000003412 -0.000002119 2 9 0.000000395 -0.000003620 -0.000000969 3 9 0.000000222 -0.000000246 -0.000000776 4 8 -0.000000194 0.000001411 0.000000634 5 7 -0.000000745 -0.000001914 0.000002928 6 7 0.000000362 0.000000295 -0.000001424 7 7 -0.000001017 -0.000000293 0.000004019 8 7 -0.000001160 -0.000002374 0.000005150 9 7 -0.000000514 0.000005296 0.000000788 10 6 0.000000073 -0.000000310 -0.000000089 11 6 0.000000488 -0.000000674 -0.000001976 12 6 -0.000000207 -0.000001888 0.000001355 13 6 0.000000074 -0.000000297 -0.000000260 14 6 0.000000755 0.000001004 -0.000003254 15 6 0.000000364 -0.000001125 -0.000001752 16 6 0.000000240 -0.000001909 -0.000000649 17 6 -0.000000047 0.000001297 0.000000022 18 6 0.000000383 -0.000000642 -0.000001221 19 6 0.000000300 -0.000001971 -0.000000898 20 6 -0.000000018 0.000001388 -0.000000149 21 6 -0.000000686 -0.000003063 0.000003789 22 6 0.000000508 -0.000002452 -0.000001630 23 6 0.000000138 -0.000000274 -0.000000643 24 6 0.000000203 0.000000664 -0.000000847 25 6 -0.000001232 -0.000000644 0.000005296 26 6 0.000000161 -0.000000050 -0.000000909 27 6 -0.000000052 0.000002570 -0.000000350 28 6 0.000000018 0.000001112 -0.000000221 29 6 -0.000000384 0.000003775 -0.000000167 30 6 -0.000000265 0.000003034 0.000000051 31 6 0.000000268 0.000004495 0.000000130 32 1 0.000000667 -0.000001921 -0.000002535 33 1 -0.000000335 -0.000001687 0.000001746 34 1 -0.000000069 -0.000003363 0.000000751 35 1 0.000000569 0.000002285 -0.000002704 36 1 0.000000772 0.000001344 -0.000003382 37 1 0.000001089 0.000000732 -0.000004621 38 1 -0.000000574 0.000001455 0.000001911 39 1 -0.000000203 0.000002625 0.000000379 40 1 0.000000422 -0.000003264 -0.000001249 41 1 -0.000000111 0.000002691 0.000000054 42 1 -0.000000573 -0.000004503 0.000003097 43 1 0.000000501 -0.000003451 -0.000001698 44 1 -0.000001560 0.000000359 0.000006358 45 1 0.000000391 -0.000001491 -0.000001298 46 1 -0.000000029 0.000003082 -0.000000429 47 1 0.000000152 0.000000648 -0.000000523 48 1 -0.000000262 0.000005272 0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006358 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000047 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= -3.23D-11 DEPred=-3.54D-11 R= 9.12D-01 Trust test= 9.12D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.04086524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64339 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 -0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 -0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92431 0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 -0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A79 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A80 2.09160 -0.00000 0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 -0.00000 0.00000 -0.00000 -0.00000 0.00555 D2 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13680 0.00000 0.00000 -0.00000 -0.00000 3.13680 D5 -2.88293 -0.00000 0.00000 -0.00001 -0.00001 -2.88294 D6 -0.80604 -0.00000 0.00000 -0.00001 -0.00001 -0.80605 D7 1.31714 -0.00000 0.00000 -0.00001 -0.00001 1.31713 D8 3.02620 0.00000 0.00000 0.00001 0.00001 3.02621 D9 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D10 -1.01322 0.00000 0.00000 0.00001 0.00001 -1.01321 D11 1.06158 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0.00000 0.00000 0.00376 D86 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13806 D87 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D88 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D89 -3.05525 0.00000 0.00000 0.00003 0.00003 -3.05523 D90 0.08619 0.00000 0.00000 0.00002 0.00002 0.08622 D91 0.08975 0.00000 0.00000 0.00003 0.00003 0.08977 D92 -3.05199 0.00000 0.00000 0.00003 0.00003 -3.05196 D93 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D94 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D95 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D98 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D99 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D102 0.00939 0.00000 0.00000 0.00000 0.00000 0.00940 D103 0.00287 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 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 0.000037 0.000004 NO Predicted change in Energy=-1.712236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742501 -1.573204 2.602386 2 9 0 -3.555960 -0.942230 1.735055 3 9 0 -6.925353 -0.954843 -1.503774 4 8 0 -0.782274 0.312654 -1.216057 5 7 0 -2.180256 1.986194 0.808017 6 7 0 1.562379 -1.045283 0.237843 7 7 0 -1.971430 2.726850 -0.301272 8 7 0 -3.793131 3.458450 0.801920 9 7 0 8.655560 0.780476 -1.744274 10 6 0 -1.502346 -0.185914 -0.116580 11 6 0 -0.864627 -1.548223 0.272387 12 6 0 -1.373781 0.812789 1.053153 13 6 0 -2.968286 -0.396089 -0.486351 14 6 0 -0.773479 -2.475674 -0.936037 15 6 0 0.490706 -1.367183 0.889008 16 6 0 -3.929218 -0.766681 0.446891 17 6 0 -3.407856 -0.222501 -1.795840 18 6 0 2.654869 -0.936557 1.066532 19 6 0 -5.260997 -0.960835 0.140646 20 6 0 -4.735436 -0.407311 -2.156512 21 6 0 -3.275372 2.425763 1.441458 22 6 0 2.395057 -1.186008 2.386775 23 6 0 -5.638986 -0.773563 -1.176826 24 6 0 3.951070 -0.572954 0.484818 25 6 0 -2.963657 3.596879 -0.256604 26 6 0 5.120252 -0.544721 1.252208 27 6 0 4.025824 -0.245045 -0.872676 28 6 0 6.330425 -0.196289 0.684976 29 6 0 5.231489 0.104087 -1.451103 30 6 0 6.392586 0.130842 -0.673633 31 6 0 7.641052 0.489433 -1.264439 32 1 0 -1.520565 -1.988220 1.024419 33 1 0 -0.330030 1.111099 1.134341 34 1 0 -1.696929 0.379143 1.994446 35 1 0 -0.096419 -2.052538 -1.673591 36 1 0 -1.753611 -2.609459 -1.390734 37 1 0 -0.395720 -3.450329 -0.632502 38 1 0 -1.018353 1.250832 -1.305954 39 1 0 -2.679201 0.058460 -2.541341 40 1 0 -5.972368 -1.243604 0.900872 41 1 0 -5.069662 -0.271781 -3.174072 42 1 0 -3.644113 1.973943 2.347057 43 1 0 3.069480 -1.164007 3.225225 44 1 0 -3.084404 4.355375 -1.011611 45 1 0 5.089830 -0.802589 2.301303 46 1 0 3.122163 -0.267552 -1.463109 47 1 0 7.229051 -0.178246 1.284231 48 1 0 5.281123 0.356979 -2.500293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430254 0.000000 3 F 8.720028 4.673647 0.000000 4 O 4.523483 4.239944 6.279072 0.000000 5 N 4.942830 3.365654 6.042352 2.975225 0.000000 6 N 2.557727 5.333821 8.665044 3.074933 4.849975 7 N 5.855520 4.485478 6.288261 2.842406 1.350076 8 N 7.009363 4.504773 5.882533 4.799326 2.183792 9 N 9.330046 12.813846 15.679095 9.464174 11.197448 10 C 3.789022 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122483 6.343441 2.384346 3.809183 12 C 3.545663 2.882184 6.362574 2.397776 1.444774 13 C 4.969490 2.361837 4.123801 2.411106 2.823412 14 C 3.953869 4.150708 6.362452 2.802367 4.992895 15 C 1.743993 4.155946 7.803419 2.978863 4.287858 16 C 5.207839 1.352592 3.580129 3.719357 3.281402 17 C 6.196310 3.606545 3.604776 2.741572 3.628417 18 C 2.534032 6.246707 9.919045 4.310997 5.655770 19 C 6.517449 2.334446 2.339707 4.849884 4.315244 20 C 7.349436 4.101414 2.349807 4.126778 4.587619 21 C 5.786431 3.392390 5.781458 4.212262 1.339309 22 C 1.710950 5.991557 10.102467 5.032078 5.786952 23 C 7.459574 3.584201 1.339588 4.976852 4.849605 24 C 3.972343 7.619380 11.063314 5.107037 6.651831 25 C 6.974179 4.992097 6.161870 4.057723 2.083613 26 C 4.695260 8.698724 12.363665 6.455016 7.739524 27 C 4.961882 8.047966 10.992286 4.852498 6.805775 28 C 6.066075 9.969940 13.456659 7.379935 8.786925 29 C 6.276551 9.405617 12.202987 6.021967 7.973701 30 C 6.749781 10.292076 13.387880 7.197632 8.895574 31 C 8.172932 11.679884 14.639786 8.425319 10.148568 32 H 2.789925 2.396233 6.055688 3.295273 4.034598 33 H 3.242061 3.870871 7.397706 2.523174 2.072586 34 H 3.183090 2.295497 6.430667 3.338914 2.055196 35 H 4.383780 4.981975 6.918678 2.504768 5.178041 36 H 4.821764 3.974754 5.431155 3.084274 5.112392 37 H 3.909431 4.677927 7.044335 3.827532 5.900461 38 H 5.133314 4.527329 6.308469 0.971594 2.521835 39 H 6.389702 4.478577 4.486996 2.327944 3.896576 40 H 6.934929 2.574047 2.602669 5.817250 4.982001 41 H 8.297132 5.180765 2.588447 4.749429 5.413331 42 H 5.647107 2.981004 5.845787 4.862693 2.124069 43 H 2.443400 6.794575 11.059108 6.061479 6.582278 44 H 7.928066 5.985914 6.572178 4.656737 3.121146 45 H 4.425355 8.665438 12.604222 6.935214 7.928515 46 H 4.888330 7.435103 10.071077 3.955035 6.192982 47 H 6.764523 10.821431 14.447256 8.406768 9.666779 48 H 7.096621 9.885350 12.317141 6.198065 8.322946 6 7 8 9 10 6 N 0.000000 7 N 5.196868 0.000000 8 N 7.020205 2.251859 0.000000 9 N 7.587846 10.899704 12.985552 0.000000 10 C 3.202603 2.956070 4.401447 10.332780 0.000000 11 C 2.478810 4.453128 5.824373 10.006184 1.553662 12 C 3.569061 2.419770 3.593870 10.412220 1.543442 13 C 4.633878 3.283402 4.146986 11.750764 1.526396 14 C 2.979974 5.376269 6.881324 10.008123 2.538849 15 C 1.294650 4.923412 6.453339 8.843724 2.525640 16 C 5.502631 4.073996 4.242205 12.867460 2.558222 17 C 5.432869 3.604959 4.521748 12.105149 2.540123 18 C 1.375530 6.057565 7.807869 6.845226 4.386987 19 C 6.824591 4.961408 4.703403 14.151171 3.846314 20 C 6.767748 4.572156 4.958263 13.449891 3.829258 21 C 6.074593 2.197277 1.320427 12.458049 3.520222 22 C 2.308910 6.449982 7.897875 7.754129 4.738852 23 C 7.344030 5.144944 5.023201 14.389964 4.310597 24 C 2.447435 6.825149 8.736443 5.378926 5.500111 25 C 6.502241 1.320401 1.351911 12.047883 4.057654 26 C 3.733357 7.962941 9.781438 4.820109 6.772083 27 C 2.818190 6.717568 8.812276 4.821393 5.579949 28 C 4.863639 8.856536 10.763698 3.501653 7.873684 29 C 4.199519 7.751325 9.887954 3.502530 6.870923 30 C 5.054202 8.765540 10.816611 2.586377 7.920896 31 C 6.446896 9.916327 11.992725 1.159385 9.239880 32 H 3.318489 4.918600 5.905953 10.903433 2.133194 33 H 3.005811 2.714007 4.196860 9.441215 2.149738 34 H 3.967081 3.295058 3.911306 11.014223 2.193988 35 H 2.723922 5.314271 7.082714 9.199353 2.808059 36 H 4.011820 5.450740 6.766602 10.952967 2.749576 37 H 3.221164 6.383583 7.831424 10.052931 3.485284 38 H 3.783600 2.023949 4.125058 9.695254 1.926941 39 H 5.189712 3.555159 4.896751 11.385667 2.706321 40 H 7.566462 5.763434 5.183453 15.002332 4.704787 41 H 7.498228 5.181101 5.599346 13.839555 4.699082 42 H 6.377465 3.221550 2.147887 13.017115 3.914289 43 H 3.348119 7.279130 8.621772 7.725362 5.746818 44 H 7.233314 2.096517 2.143750 12.294042 4.891554 45 H 4.093859 8.312144 9.965521 5.620251 7.048633 46 H 2.435371 6.021711 8.175252 5.638785 4.817248 47 H 5.827337 9.777641 11.616655 3.482229 8.843055 48 H 4.826260 7.940498 10.142279 3.483926 7.210566 11 12 13 14 15 11 C 0.000000 12 C 2.538347 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889887 3.056807 0.000000 15 C 1.499975 2.873244 3.846981 2.481472 0.000000 16 C 3.167487 3.064724 1.389845 3.846015 4.482387 17 C 3.535975 3.650486 1.392163 3.571553 4.870061 18 C 3.659461 4.392085 5.858620 4.258255 2.213720 19 C 4.437392 4.369080 2.443070 4.857139 5.814401 20 C 4.710031 4.805343 2.431540 4.633011 6.124468 21 C 4.792805 2.523592 3.431268 5.994667 5.373545 22 C 3.902226 4.469661 6.135492 4.769060 2.429543 23 C 5.049240 5.067671 2.784220 5.160264 6.495628 24 C 4.918050 5.531485 6.989416 5.287772 3.573274 25 C 5.581920 3.463283 3.999575 6.491102 6.155238 26 C 6.147018 6.637387 8.274607 6.576705 4.716042 27 C 5.189022 5.829542 7.006399 5.292733 4.106066 28 C 7.332580 7.778727 9.374324 7.634706 5.959442 29 C 6.546997 7.099517 8.271471 6.555921 5.487784 30 C 7.508752 7.985192 9.377561 7.629893 6.286343 31 C 8.880340 9.313592 10.674624 8.927711 7.694920 32 H 1.090598 2.804999 2.629297 2.153865 2.109320 33 H 2.846182 1.088576 3.443640 4.165099 2.622151 34 H 2.715318 1.085590 2.893387 4.194099 3.009550 35 H 2.152047 4.156547 3.521502 1.086941 2.716863 36 H 2.163905 4.222396 2.681855 1.088718 3.431827 37 H 2.157940 4.687452 3.995978 1.088480 2.727681 38 H 3.217064 2.425613 2.680734 3.752819 3.734852 39 H 3.713647 3.897887 2.124422 3.553957 4.883448 40 H 5.155270 5.039737 3.415726 5.649839 6.464266 41 H 5.584774 5.718851 3.413953 5.321948 6.973250 42 H 4.943222 2.859523 3.755262 6.230436 5.512327 43 H 4.933971 5.326179 7.128823 5.814198 3.485580 44 H 6.436500 4.442905 4.781819 7.211749 7.010095 45 H 6.334669 6.778318 8.536363 6.903475 4.844098 46 H 4.532831 5.264240 6.169614 4.508839 3.696783 47 H 8.270930 8.662809 10.352202 8.616742 6.853836 48 H 7.006267 7.557942 8.525011 6.865058 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615362 6.742380 0.000000 19 C 1.380260 2.780153 7.969868 0.000000 20 C 2.748972 1.388059 8.079897 2.420648 0.000000 21 C 3.407107 4.184610 6.827410 4.135682 4.806609 22 C 6.628380 7.217784 1.368491 7.981914 8.490686 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882760 7.712199 1.466539 9.226651 9.080719 25 C 4.524143 4.141766 7.339657 5.119407 4.773090 26 C 9.087942 9.062176 2.503222 10.448878 10.429422 27 C 8.080597 7.490816 2.473506 9.369323 8.856311 28 C 10.278244 10.049341 3.768726 11.629355 11.426805 29 C 9.395699 8.652386 3.749720 10.665832 10.004935 30 C 10.421169 9.870809 4.258878 11.732894 11.239281 31 C 11.763401 11.084565 5.685850 13.059112 12.440956 32 H 2.761757 3.825375 4.306044 3.978368 4.790928 33 H 4.117378 4.453927 3.620375 5.440109 5.704638 34 H 2.948042 4.201847 4.640069 4.234938 5.203988 35 H 4.565109 3.785445 4.040208 5.581768 4.945752 36 H 3.392044 2.932269 5.317091 4.167114 3.785122 37 H 4.566471 4.565654 4.302542 5.519625 5.515043 38 H 3.951703 2.849635 4.889369 4.998415 4.158076 39 H 3.342594 1.079652 6.516066 3.859752 2.143161 40 H 2.146629 3.858968 8.634289 1.078866 3.402497 41 H 3.828435 2.159525 8.837026 3.390982 1.079585 42 H 3.347078 4.695080 7.056056 4.011918 5.209942 43 H 7.540476 8.249449 2.209884 8.885537 9.510647 44 H 5.392254 4.655812 8.078520 5.858954 5.169128 45 H 9.207788 9.451653 2.733430 10.575117 10.796491 46 H 7.322513 6.538645 2.658010 8.563296 7.889373 47 H 11.205104 11.073960 4.641720 12.566683 12.451511 48 H 9.735444 8.736727 4.614400 10.947488 10.051556 21 22 23 24 25 21 C 0.000000 22 C 6.789129 0.000000 23 C 4.762118 8.798591 0.000000 24 C 7.882191 2.532676 9.735013 0.000000 25 C 2.086167 7.653709 5.206241 8.108679 0.000000 26 C 8.907642 3.020791 11.032396 1.398810 9.207548 27 C 8.111466 3.764151 9.684027 1.398536 7.999547 28 C 9.985928 4.400317 12.127092 2.417286 10.082393 29 C 9.280289 4.943581 10.909295 2.417778 8.988150 30 C 10.159217 5.203886 12.076004 2.792550 9.986321 31 C 11.412255 6.607490 13.340248 4.219542 11.096477 32 H 4.768282 4.222753 4.825170 5.677406 5.909049 33 H 3.240016 3.777749 6.089208 4.646045 3.879410 34 H 2.643091 4.398632 5.188980 5.923289 4.126215 35 H 6.313830 4.841993 5.709869 4.819758 6.491904 36 H 5.974155 5.788543 4.302605 6.341012 6.424102 37 H 6.864559 4.693785 5.912123 5.331255 7.509909 38 H 3.744713 5.588005 5.046295 5.588223 3.223240 39 H 4.671427 7.182138 3.363702 7.315519 4.221533 40 H 4.585878 8.498530 2.156133 9.954773 5.815700 41 H 5.639090 9.353120 2.136565 9.739188 5.283313 42 H 1.077135 6.816042 4.893470 8.224441 3.142609 43 H 7.505026 1.076257 9.765648 2.938770 8.437293 44 H 3.126887 8.501791 5.732293 8.719268 1.077002 45 H 9.007674 2.723255 11.278551 2.156183 9.526640 46 H 7.524554 4.024158 8.780418 2.138874 7.309356 47 H 10.823515 5.059514 13.114784 3.397059 10.978025 48 H 9.645251 5.881633 11.057959 3.397750 9.138243 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397614 0.000000 31 C 3.709099 3.709826 2.447075 2.447310 1.426992 32 H 6.799707 6.115558 8.060042 7.489738 8.366108 33 H 5.697473 4.984044 6.802415 6.215230 7.030166 34 H 6.919421 6.431166 8.153787 7.742767 8.521769 35 H 6.168263 4.571803 7.093154 5.752141 6.919122 36 H 7.648416 6.265836 8.688130 7.493904 8.624617 37 H 6.513113 5.466405 7.587197 6.705927 7.675128 38 H 6.888445 5.279119 7.750001 6.355834 7.521717 39 H 8.694038 6.916206 9.573264 7.985594 9.262337 40 H 11.120166 10.203256 12.349178 11.527119 12.540345 41 H 11.113091 9.382163 12.035777 10.451010 11.738715 42 H 9.184576 8.609211 10.342332 9.833549 10.642223 43 H 2.912383 4.307189 4.245363 5.305694 5.284009 44 H 9.821008 8.469859 10.594106 9.349903 10.381438 45 H 1.080751 3.393687 2.125839 3.862989 3.379159 46 H 3.382621 1.079685 3.861644 2.141849 3.387870 47 H 2.140646 3.862302 1.080259 3.398826 2.151380 48 H 3.862668 2.141809 3.398982 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762830 0.000000 33 H 8.347380 3.321933 0.000000 34 H 9.890924 2.564462 1.773120 0.000000 35 H 8.154598 3.051489 4.236467 4.682862 0.000000 36 H 9.893370 2.504638 4.716475 4.516016 1.771004 37 H 8.972780 2.479602 4.892104 4.822744 1.768409 38 H 8.692913 4.021730 2.539361 3.480366 3.449257 39 H 10.407873 4.271531 4.487459 4.651995 3.446747 40 H 13.893062 4.515337 6.118425 4.701978 6.465989 41 H 12.875883 5.759304 6.552777 6.205853 5.491419 42 H 11.941591 4.685890 3.632950 2.541505 6.705542 43 H 6.617417 5.156684 4.593971 5.158952 5.900068 44 H 11.403720 6.843406 4.766237 5.174156 7.101241 45 H 4.570840 6.836188 5.865056 6.895705 6.652769 46 H 4.586159 5.541066 4.534871 5.966284 3.686427 47 H 2.666695 8.938640 7.669718 8.971522 8.119371 48 H 2.667235 8.011648 6.727874 8.300384 5.950392 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930603 4.789794 0.000000 39 H 3.049328 4.601038 2.388796 0.000000 40 H 4.991486 6.190305 5.969469 4.938538 0.000000 41 H 4.431842 6.197458 4.713949 2.494737 4.285381 42 H 6.209078 6.989460 4.556533 5.338217 4.226681 43 H 6.830711 5.667181 6.563034 8.233774 9.336165 44 H 7.100962 8.264489 3.740774 4.579055 6.583806 45 H 7.983020 6.760843 7.385036 9.195132 11.159208 46 H 5.409523 4.816169 4.412942 5.909711 9.447305 47 H 9.682688 8.515722 8.761906 10.623770 13.249883 48 H 7.714814 7.085957 6.473702 7.966025 11.864689 41 42 43 44 45 41 H 0.000000 42 H 6.128485 0.000000 43 H 10.391954 7.462589 0.000000 44 H 5.479786 4.155135 9.288953 0.000000 45 H 11.553215 9.164768 2.250792 10.217539 0.000000 46 H 8.368596 8.082336 4.773561 7.752211 4.281213 47 H 13.082184 11.134954 4.694807 11.497477 2.449593 48 H 10.391730 10.284513 6.323473 9.390708 4.943330 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897521 0.0621768 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1216947281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0818721569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2265. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1456 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2751 1932. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000771 -0.000003383 -0.000002094 2 9 0.000000471 -0.000003634 -0.000000883 3 9 0.000000170 -0.000000259 -0.000000820 4 8 -0.000000152 0.000001351 0.000000604 5 7 -0.000000645 -0.000001845 0.000002931 6 7 0.000000225 0.000000106 -0.000001573 7 7 -0.000000949 -0.000000040 0.000004224 8 7 -0.000001443 -0.000002428 0.000005050 9 7 -0.000000356 0.000005319 0.000000715 10 6 -0.000000027 -0.000000390 0.000000042 11 6 0.000000535 -0.000000670 -0.000002026 12 6 -0.000000270 -0.000002056 0.000001278 13 6 0.000000134 -0.000000364 -0.000000198 14 6 0.000000761 0.000001110 -0.000003194 15 6 0.000000354 -0.000001025 -0.000001741 16 6 0.000000274 -0.000001937 -0.000000884 17 6 -0.000000112 0.000001355 -0.000000006 18 6 0.000000494 -0.000000581 -0.000001133 19 6 0.000000149 -0.000001999 -0.000000986 20 6 -0.000000012 0.000001407 -0.000000133 21 6 -0.000000669 -0.000003030 0.000003730 22 6 0.000000336 -0.000002497 -0.000001600 23 6 0.000000259 -0.000000272 -0.000000492 24 6 0.000000148 0.000000658 -0.000000972 25 6 -0.000001066 -0.000000748 0.000005275 26 6 0.000000310 0.000000018 -0.000000897 27 6 0.000000026 0.000002560 -0.000000425 28 6 0.000000158 0.000001271 -0.000000806 29 6 0.000000130 0.000003785 0.000000086 30 6 -0.000000077 0.000003064 -0.000000006 31 6 -0.000000585 0.000004277 0.000000531 32 1 0.000000696 -0.000001916 -0.000002540 33 1 -0.000000369 -0.000001704 0.000001669 34 1 -0.000000045 -0.000003311 0.000000805 35 1 0.000000558 0.000002274 -0.000002699 36 1 0.000000747 0.000001331 -0.000003401 37 1 0.000001098 0.000000726 -0.000004626 38 1 -0.000000498 0.000001514 0.000001943 39 1 -0.000000216 0.000002616 0.000000378 40 1 0.000000466 -0.000003272 -0.000001249 41 1 -0.000000123 0.000002697 0.000000065 42 1 -0.000000583 -0.000004489 0.000003136 43 1 0.000000530 -0.000003434 -0.000001651 44 1 -0.000001587 0.000000372 0.000006376 45 1 0.000000344 -0.000001472 -0.000001229 46 1 -0.000000075 0.000003067 -0.000000423 47 1 0.000000035 0.000000661 -0.000000532 48 1 -0.000000317 0.000005215 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006376 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000064 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= 9.09D-13 DEPred=-1.71D-11 R=-5.31D-02 Trust test=-5.31D-02 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-7.08334413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64339 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.227937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573147 2.602396 2 9 0 -3.555969 -0.942282 1.735038 3 9 0 -6.925334 -0.954863 -1.503819 4 8 0 -0.782269 0.312692 -1.216022 5 7 0 -2.180289 1.986194 0.808055 6 7 0 1.562387 -1.045276 0.237842 7 7 0 -1.971438 2.726879 -0.301212 8 7 0 -3.793196 3.458418 0.801928 9 7 0 8.655583 0.780384 -1.744313 10 6 0 -1.502349 -0.185897 -0.116561 11 6 0 -0.864620 -1.548204 0.272394 12 6 0 -1.373809 0.812792 1.053187 13 6 0 -2.968283 -0.396082 -0.486350 14 6 0 -0.773467 -2.475644 -0.936037 15 6 0 0.490713 -1.367158 0.889013 16 6 0 -3.929218 -0.766709 0.446875 17 6 0 -3.407845 -0.222466 -1.795839 18 6 0 2.654878 -0.936536 1.066531 19 6 0 -5.260992 -0.960874 0.140614 20 6 0 -4.735420 -0.407284 -2.156525 21 6 0 -3.275437 2.425730 1.441465 22 6 0 2.395062 -1.185957 2.386778 23 6 0 -5.638973 -0.773573 -1.176856 24 6 0 3.951081 -0.572953 0.484810 25 6 0 -2.963684 3.596885 -0.256563 26 6 0 5.120256 -0.544670 1.252208 27 6 0 4.025845 -0.245115 -0.872701 28 6 0 6.330432 -0.196261 0.684968 29 6 0 5.231514 0.103992 -1.451136 30 6 0 6.392604 0.130796 -0.673657 31 6 0 7.641072 0.489362 -1.264472 32 1 0 -1.520553 -1.988213 1.024423 33 1 0 -0.330062 1.111111 1.134393 34 1 0 -1.696966 0.379132 1.994470 35 1 0 -0.096415 -2.052495 -1.673591 36 1 0 -1.753600 -2.609435 -1.390732 37 1 0 -0.395697 -3.450298 -0.632513 38 1 0 -1.018345 1.250873 -1.305904 39 1 0 -2.679188 0.058523 -2.541327 40 1 0 -5.972365 -1.243671 0.900828 41 1 0 -5.069639 -0.271732 -3.174085 42 1 0 -3.644201 1.973885 2.347042 43 1 0 3.069485 -1.163944 3.225228 44 1 0 -3.084420 4.355395 -1.011558 45 1 0 5.089826 -0.802479 2.301318 46 1 0 3.122190 -0.267659 -1.463142 47 1 0 7.229052 -0.178179 1.284231 48 1 0 5.281155 0.356828 -2.500339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430258 0.000000 3 F 8.720037 4.673648 0.000000 4 O 4.523455 4.239944 6.279074 0.000000 5 N 4.942803 3.365675 6.042353 2.975224 0.000000 6 N 2.557727 5.333832 8.665043 3.074933 4.850008 7 N 5.855481 4.485510 6.288289 2.842411 1.350076 8 N 7.009345 4.504790 5.882501 4.799312 2.183792 9 N 9.330047 12.813878 15.679092 9.464190 11.197531 10 C 3.789005 2.866686 5.650182 1.405675 2.456115 11 C 2.830616 3.122471 6.343441 2.384345 3.809185 12 C 3.545637 2.882191 6.362571 2.397776 1.444774 13 C 4.969486 2.361837 4.123801 2.411107 2.823413 14 C 3.953883 4.150681 6.362438 2.802371 4.992896 15 C 1.743993 4.155948 7.803422 2.978851 4.287864 16 C 5.207842 1.352592 3.580129 3.719357 3.281414 17 C 6.196307 3.606545 3.604776 2.741574 3.628407 18 C 2.534033 6.246723 9.919047 4.310986 5.655793 19 C 6.517457 2.334446 2.339707 4.849886 4.315254 20 C 7.349438 4.101414 2.349807 4.126780 4.587610 21 C 5.786419 3.392402 5.781423 4.212251 1.339309 22 C 1.710950 5.991570 10.102472 5.032053 5.786947 23 C 7.459580 3.584201 1.339588 4.976854 4.849606 24 C 3.972344 7.619401 11.063314 5.107035 6.651874 25 C 6.974147 4.992125 6.161877 4.057716 2.083613 26 C 4.695260 8.698740 12.363664 6.455000 7.739541 27 C 4.961883 8.047996 10.992287 4.852523 6.805864 28 C 6.066075 9.969961 13.456657 7.379927 8.786959 29 C 6.276553 9.405650 12.202987 6.021995 7.973798 30 C 6.749782 10.292104 13.387879 7.197642 8.895643 31 C 8.172932 11.679914 14.639784 8.425333 10.148646 32 H 2.789931 2.396218 6.055698 3.295273 4.034598 33 H 3.242017 3.870875 7.397704 2.523176 2.072585 34 H 3.183079 2.295502 6.430661 3.338914 2.055196 35 H 4.383792 4.981951 6.918653 2.504770 5.178041 36 H 4.821775 3.974717 5.431136 3.084288 5.112391 37 H 3.909455 4.677901 7.044326 3.827534 5.900462 38 H 5.133273 4.527338 6.308483 0.971594 2.521831 39 H 6.389696 4.478577 4.486996 2.327946 3.896559 40 H 6.934940 2.574047 2.602669 5.817252 4.982016 41 H 8.297134 5.180765 2.588447 4.749432 5.413318 42 H 5.647109 2.981001 5.845728 4.862679 2.124070 43 H 2.443399 6.794589 11.059115 6.061450 6.582266 44 H 7.928028 5.985945 6.572198 4.656732 3.121146 45 H 4.425355 8.665448 12.604220 6.935185 7.928500 46 H 4.888333 7.435138 10.071080 3.955083 6.193099 47 H 6.764523 10.821448 14.447252 8.406752 9.666796 48 H 7.096622 9.885387 12.317141 6.198108 8.323068 6 7 8 9 10 6 N 0.000000 7 N 5.196889 0.000000 8 N 7.020237 2.251859 0.000000 9 N 7.587846 10.899769 12.985658 0.000000 10 C 3.202615 2.956079 4.401436 10.332805 0.000000 11 C 2.478809 4.453135 5.824365 10.006183 1.553662 12 C 3.569097 2.419770 3.593870 10.412289 1.543442 13 C 4.633884 3.283422 4.146964 11.750779 1.526396 14 C 2.979960 5.376279 6.881306 10.008098 2.538848 15 C 1.294650 4.923410 6.453344 8.843724 2.525639 16 C 5.502638 4.074027 4.242201 12.867479 2.558221 17 C 5.432870 3.604970 4.521703 12.105150 2.540123 18 C 1.375531 6.057567 7.807899 6.845226 4.386992 19 C 6.824594 4.961441 4.703393 14.151184 3.846313 20 C 6.767748 4.572173 4.958214 13.449887 3.829258 21 C 6.074631 2.197278 1.320427 12.458154 3.520211 22 C 2.308910 6.449954 7.897880 7.754130 4.738844 23 C 7.344030 5.144971 5.023169 14.389966 4.310597 24 C 2.447436 6.825171 8.736495 5.378926 5.500124 25 C 6.502263 1.320400 1.351911 12.047965 4.057652 26 C 3.733359 7.962930 9.781466 4.820108 6.772085 27 C 2.818189 6.717645 8.812374 4.821393 5.579981 28 C 4.863641 8.856543 10.763745 3.501652 7.873692 29 C 4.199519 7.751411 9.888066 3.502529 6.870956 30 C 5.054203 8.765589 10.816697 2.586377 7.920917 31 C 6.446896 9.916385 11.992822 1.159385 9.239904 32 H 3.318487 4.918607 5.905946 10.903430 2.133194 33 H 3.005856 2.713998 4.196865 9.441300 2.149738 34 H 3.967123 3.295058 3.911309 11.014299 2.193989 35 H 2.723911 5.314278 7.082694 9.199331 2.808057 36 H 4.011810 5.450757 6.766576 10.952945 2.749578 37 H 3.221140 6.383591 7.831410 10.052883 3.485283 38 H 3.783601 2.023953 4.125046 9.695280 1.926942 39 H 5.189712 3.555158 4.896698 11.385664 2.706322 40 H 7.566466 5.763470 5.183455 15.002348 4.704786 41 H 7.498226 5.181111 5.599286 13.839542 4.699083 42 H 6.377509 3.221550 2.147887 13.017232 3.914272 43 H 3.348119 7.279093 8.621775 7.725364 5.746808 44 H 7.233330 2.096517 2.143750 12.294117 4.891554 45 H 4.093862 8.312098 9.965515 5.620250 7.048623 46 H 2.435369 6.021826 8.175375 5.638785 4.817295 47 H 5.827338 9.777628 11.616686 3.482228 8.843056 48 H 4.826258 7.940618 10.142420 3.483926 7.210609 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056798 0.000000 15 C 1.499974 2.873252 3.846981 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845993 4.482389 17 C 3.535981 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392111 5.858623 4.258249 2.213720 19 C 4.437388 4.369081 2.443070 4.857117 5.814403 20 C 4.710036 4.805337 2.431539 4.633009 6.124470 21 C 4.792799 2.523592 3.431244 5.994651 5.373555 22 C 3.902226 4.469660 6.135490 4.769064 2.429543 23 C 5.049240 5.067668 2.784220 5.160250 6.495629 24 C 4.918050 5.531528 6.989423 5.287759 3.573275 25 C 5.581918 3.463282 3.999576 6.491097 6.155236 26 C 6.147020 6.637408 8.274607 6.576705 4.716043 27 C 5.189020 5.829621 7.006417 5.292700 4.106066 28 C 7.332581 7.778760 9.374328 7.634700 5.959443 29 C 6.546996 7.099600 8.271490 6.555887 5.487784 30 C 7.508752 7.985254 9.377574 7.629872 6.286344 31 C 8.880339 9.313658 10.674638 8.927688 7.694921 32 H 1.090598 2.804994 2.629304 2.153864 2.109321 33 H 2.846182 1.088576 3.443639 4.165105 2.622156 34 H 2.715322 1.085590 2.893385 4.194100 3.009569 35 H 2.152047 4.156552 3.521487 1.086941 2.716864 36 H 2.163905 4.222395 2.681845 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217062 2.425609 2.680743 3.752825 3.734837 39 H 3.713657 3.897879 2.124422 3.553973 4.883448 40 H 5.155263 5.039740 3.415726 5.649812 6.464269 41 H 5.584781 5.718844 3.413953 5.321952 6.973252 42 H 4.943212 2.859524 3.755226 6.230412 5.512344 43 H 4.933971 5.326173 7.128820 5.814205 3.485580 44 H 6.436500 4.442904 4.781826 7.211747 7.010090 45 H 6.334672 6.778312 8.536356 6.903489 4.844101 46 H 4.532829 5.264342 6.169642 4.508790 3.696783 47 H 8.270931 8.662830 10.352201 8.616742 6.853837 48 H 7.006265 7.558042 8.525037 6.865012 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615371 6.742378 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407096 4.184568 6.827448 4.135665 4.806564 22 C 6.628387 7.217779 1.368491 7.981923 8.490684 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882772 7.712198 1.466539 9.226660 9.080716 25 C 4.524161 4.141750 7.339668 5.119427 4.773078 26 C 9.087950 9.062169 2.503223 10.448884 10.429414 27 C 8.080617 7.490824 2.473507 9.369337 8.856313 28 C 10.278255 10.049335 3.768727 11.629363 11.426798 29 C 9.395721 8.652393 3.749720 10.665847 10.004936 30 C 10.421186 9.870809 4.258879 11.732906 11.239277 31 C 11.763419 11.084567 5.685850 13.059124 12.440952 32 H 2.761757 3.825390 4.306044 3.978371 4.790944 33 H 4.117380 4.453924 3.620404 5.440110 5.704634 34 H 2.948042 4.201841 4.640108 4.234936 5.203981 35 H 4.565085 3.785435 4.040204 5.581742 4.945737 36 H 3.392013 2.932279 5.317087 4.167083 3.785124 37 H 4.566453 4.565661 4.302529 5.519607 5.515047 38 H 3.951715 2.849644 4.889353 4.998429 4.158087 39 H 3.342594 1.079652 6.516059 3.859753 2.143161 40 H 2.146629 3.858968 8.634299 1.078866 3.402497 41 H 3.828435 2.159525 8.837021 3.390982 1.079585 42 H 3.347047 4.695028 7.056107 4.011876 5.209880 43 H 7.540483 8.249442 2.209884 8.885547 9.510644 44 H 5.392278 4.655804 8.078522 5.858983 5.169126 45 H 9.207790 9.451641 2.733431 10.575120 10.796481 46 H 7.322539 6.538661 2.658011 8.563313 7.889380 47 H 11.205111 11.073950 4.641720 12.566689 12.451501 48 H 9.735470 8.736740 4.614400 10.947504 10.051560 21 22 23 24 25 21 C 0.000000 22 C 6.789143 0.000000 23 C 4.762084 8.798594 0.000000 24 C 7.882250 2.532677 9.735015 0.000000 25 C 2.086167 7.653692 5.206247 8.108709 0.000000 26 C 8.907679 3.020791 11.032395 1.398810 9.207548 27 C 8.111566 3.764152 9.684032 1.398536 7.999632 28 C 9.985983 4.400317 12.127091 2.417286 10.082413 29 C 9.280400 4.943583 10.909300 2.417778 8.988247 30 C 10.159305 5.203887 12.076006 2.792551 9.986384 31 C 11.412352 6.607491 13.340250 4.219542 11.096551 32 H 4.768274 4.222756 4.825180 5.677405 5.909050 33 H 3.240024 3.777737 6.089207 4.646097 3.879407 34 H 2.643094 4.398649 5.188974 5.923342 4.126216 35 H 6.313815 4.841998 5.709845 4.819747 6.491895 36 H 5.974129 5.788547 4.302587 6.341002 6.424100 37 H 6.864546 4.693793 5.912115 5.331229 7.509906 38 H 3.744702 5.587969 5.046309 5.588219 3.223234 39 H 4.671382 7.182128 3.363702 7.315513 4.221504 40 H 4.585871 8.498543 2.156133 9.954784 5.815729 41 H 5.639039 9.353115 2.136565 9.739180 5.283292 42 H 1.077135 6.816075 4.893414 8.224512 3.142609 43 H 7.505039 1.076257 9.765653 2.938771 8.437268 44 H 3.126886 8.501764 5.732310 8.719289 1.077002 45 H 9.007681 2.723254 11.278548 2.156183 9.526604 46 H 7.524674 4.024161 8.780426 2.138874 7.309473 47 H 10.823556 5.059514 13.114782 3.397059 10.978025 48 H 9.645385 5.881635 11.057966 3.397750 9.138374 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697495 4.984145 6.802454 6.215334 7.030241 34 H 6.919457 6.431246 8.153834 7.742851 8.521838 35 H 6.168265 4.571769 7.093150 5.752108 6.919104 36 H 7.648417 6.265808 8.688125 7.493874 8.624599 37 H 6.513109 5.466345 7.587182 6.705865 7.675087 38 H 6.888420 5.279157 7.749987 6.355876 7.521733 39 H 8.694024 6.916211 9.573251 7.985598 9.262333 40 H 11.120176 10.203271 12.349190 11.527135 12.540360 41 H 11.113078 9.382159 12.035764 10.451003 11.738704 42 H 9.184633 8.609316 10.342405 9.833665 10.642323 43 H 2.912382 4.307192 4.245363 5.305697 5.284012 44 H 9.820996 8.469937 10.594112 9.349995 10.381492 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347461 3.321923 0.000000 34 H 9.890997 2.564456 1.773120 0.000000 35 H 8.154577 3.051489 4.236481 4.682868 0.000000 36 H 9.893349 2.504637 4.716480 4.516009 1.771004 37 H 8.972734 2.479603 4.892108 4.822746 1.768408 38 H 8.692935 4.021730 2.539354 3.480363 3.449259 39 H 10.407869 4.271549 4.487455 4.651989 3.446748 40 H 13.893078 4.515335 6.118427 4.701976 6.465959 41 H 12.875871 5.759322 6.552772 6.205844 5.491407 42 H 11.941701 4.685875 3.632962 2.541508 6.705521 43 H 6.617419 5.156686 4.593951 5.158964 5.900075 44 H 11.403787 6.843410 4.766232 5.174157 7.101233 45 H 4.570839 6.836193 5.865043 6.895717 6.652784 46 H 4.586158 5.541061 4.535001 5.966380 3.686373 47 H 2.666694 8.938641 7.669740 8.971557 8.119374 48 H 2.667234 8.011642 6.728000 8.300482 5.950346 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930620 4.789797 0.000000 39 H 3.049357 4.601057 2.388800 0.000000 40 H 4.991447 6.190280 5.969483 4.938538 0.000000 41 H 4.431853 6.197468 4.713959 2.494736 4.285381 42 H 6.209038 6.989441 4.556521 5.338166 4.226648 43 H 6.830717 5.667193 6.562992 8.233761 9.336180 44 H 7.100966 8.264487 3.740770 4.579030 6.583843 45 H 7.983032 6.760863 7.384989 9.195113 11.159216 46 H 5.409482 4.816085 4.413014 5.909726 9.447322 47 H 9.682689 8.515719 8.761880 10.623753 13.249894 48 H 7.714773 7.085876 6.473770 7.966036 11.864707 41 42 43 44 45 41 H 0.000000 42 H 6.128418 0.000000 43 H 10.391949 7.462624 0.000000 44 H 5.479774 4.155134 9.288919 0.000000 45 H 11.553201 9.164798 2.250788 10.217490 0.000000 46 H 8.368597 8.082455 4.773565 7.752326 4.281213 47 H 13.082168 11.135016 4.694805 11.497462 2.449592 48 H 10.391726 10.284647 6.323477 9.390839 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897529 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1209167195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0810941312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1515. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2796 2464. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000553 -0.000003252 -0.000002182 2 9 0.000000252 -0.000003591 -0.000001030 3 9 0.000000204 -0.000000249 -0.000000783 4 8 -0.000000324 0.000001585 0.000000630 5 7 -0.000000584 -0.000001740 0.000002968 6 7 0.000000372 0.000000294 -0.000001378 7 7 -0.000001122 -0.000000579 0.000003969 8 7 -0.000000916 -0.000002203 0.000005345 9 7 -0.000000418 0.000005380 0.000000742 10 6 0.000000015 -0.000000324 -0.000000072 11 6 0.000000503 -0.000000670 -0.000001903 12 6 -0.000000205 -0.000001696 0.000001478 13 6 -0.000000021 -0.000000292 -0.000000324 14 6 0.000000725 0.000000922 -0.000003290 15 6 0.000000541 -0.000001215 -0.000001659 16 6 0.000000279 -0.000001950 -0.000000588 17 6 0.000000026 0.000001330 0.000000133 18 6 0.000000266 -0.000000558 -0.000001253 19 6 0.000000459 -0.000001951 -0.000000753 20 6 -0.000000000 0.000001380 -0.000000192 21 6 -0.000000803 -0.000003447 0.000003633 22 6 0.000000588 -0.000002631 -0.000001679 23 6 0.000000074 -0.000000258 -0.000000758 24 6 0.000000245 0.000000656 -0.000000812 25 6 -0.000001316 -0.000000608 0.000005214 26 6 0.000000262 -0.000000026 -0.000000902 27 6 0.000000010 0.000002609 -0.000000589 28 6 -0.000000021 0.000001128 -0.000000363 29 6 -0.000000240 0.000003767 0.000000001 30 6 -0.000000092 0.000003139 -0.000000101 31 6 -0.000000230 0.000004264 0.000000367 32 1 0.000000715 -0.000001948 -0.000002541 33 1 -0.000000350 -0.000001673 0.000001735 34 1 -0.000000044 -0.000003403 0.000000699 35 1 0.000000578 0.000002311 -0.000002723 36 1 0.000000799 0.000001341 -0.000003362 37 1 0.000001087 0.000000762 -0.000004635 38 1 -0.000000534 0.000001387 0.000001916 39 1 -0.000000189 0.000002625 0.000000374 40 1 0.000000409 -0.000003269 -0.000001235 41 1 -0.000000140 0.000002692 0.000000034 42 1 -0.000000599 -0.000004491 0.000003033 43 1 0.000000572 -0.000003444 -0.000001664 44 1 -0.000001553 0.000000386 0.000006339 45 1 0.000000358 -0.000001491 -0.000001269 46 1 -0.000000003 0.000003091 -0.000000389 47 1 0.000000118 0.000000646 -0.000000503 48 1 -0.000000305 0.000005263 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006339 RMS 0.000001918 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 0.000000061 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 1.59D-11 DEPred=-3.23D-11 R=-4.93D-01 Trust test=-4.93D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-6.50784700D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Quartic linear search produced a step of -0.68574. Iteration 1 RMS(Cart)= 0.00003517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 -0.00000 0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 -0.00000 0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 0.00000 -0.00000 2.19092 R16 2.93600 0.00000 -0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 -0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 -0.00000 0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 -0.00000 0.00000 2.04025 R32 2.58607 -0.00000 -0.00000 0.00000 -0.00000 2.58607 R33 2.77136 0.00000 -0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 0.00000 2.26886 A6 1.95420 -0.00000 -0.00000 0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 -0.00000 0.00000 1.79131 A9 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 -0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 -0.00000 0.00000 -0.00000 1.92979 A12 1.92138 0.00000 -0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 -0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 -0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 -0.00000 0.00000 1.94762 A17 1.85409 0.00000 -0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 -0.00000 0.00000 0.00000 1.91428 A20 1.88460 -0.00000 -0.00000 0.00000 -0.00000 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D101 -3.13887 0.00000 0.00000 -0.00000 0.00000 -3.13887 D102 0.00939 0.00000 0.00000 -0.00000 0.00000 0.00940 D103 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13205 0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D108 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 0.00000 -3.14011 D111 3.13307 0.00000 -0.00000 -0.00000 -0.00000 3.13306 D112 -0.00510 0.00000 -0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 -0.00000 0.00000 0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 -0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 -0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 -0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 0.00000 -0.00000 0.00000 -0.00000 -0.00157 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 0.000035 0.000004 NO Predicted change in Energy=-2.107743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573183 2.602391 2 9 0 -3.555963 -0.942248 1.735048 3 9 0 -6.925345 -0.954850 -1.503792 4 8 0 -0.782271 0.312666 -1.216044 5 7 0 -2.180268 1.986193 0.808030 6 7 0 1.562381 -1.045280 0.237844 7 7 0 -1.971434 2.726859 -0.301253 8 7 0 -3.793152 3.458441 0.801924 9 7 0 8.655566 0.780444 -1.744290 10 6 0 -1.502346 -0.185909 -0.116573 11 6 0 -0.864624 -1.548217 0.272391 12 6 0 -1.373791 0.812790 1.053165 13 6 0 -2.968284 -0.396087 -0.486352 14 6 0 -0.773474 -2.475665 -0.936035 15 6 0 0.490708 -1.367174 0.889011 16 6 0 -3.929218 -0.766691 0.446885 17 6 0 -3.407851 -0.222490 -1.795841 18 6 0 2.654872 -0.936549 1.066533 19 6 0 -5.260995 -0.960848 0.140633 20 6 0 -4.735429 -0.407303 -2.156518 21 6 0 -3.275393 2.425753 1.441461 22 6 0 2.395058 -1.185989 2.386777 23 6 0 -5.638980 -0.773566 -1.176838 24 6 0 3.951073 -0.572953 0.484816 25 6 0 -2.963666 3.596881 -0.256590 26 6 0 5.120254 -0.544707 1.252206 27 6 0 4.025829 -0.245063 -0.872683 28 6 0 6.330428 -0.196283 0.684971 29 6 0 5.231495 0.104059 -1.451114 30 6 0 6.392591 0.130827 -0.673642 31 6 0 7.641057 0.489408 -1.264452 32 1 0 -1.520561 -1.988217 1.024422 33 1 0 -0.330041 1.111103 1.134360 34 1 0 -1.696943 0.379139 1.994454 35 1 0 -0.096415 -2.052526 -1.673588 36 1 0 -1.753606 -2.609451 -1.390733 37 1 0 -0.395713 -3.450320 -0.632502 38 1 0 -1.018350 1.250845 -1.305938 39 1 0 -2.679194 0.058480 -2.541337 40 1 0 -5.972367 -1.243627 0.900855 41 1 0 -5.069652 -0.271765 -3.174078 42 1 0 -3.644142 1.973925 2.347053 43 1 0 3.069482 -1.163982 3.225228 44 1 0 -3.084410 4.355382 -1.011593 45 1 0 5.089831 -0.802560 2.301306 46 1 0 3.122169 -0.267579 -1.463117 47 1 0 7.229053 -0.178231 1.284227 48 1 0 5.281130 0.356935 -2.500307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720032 4.673647 0.000000 4 O 4.523473 4.239944 6.279073 0.000000 5 N 4.942821 3.365661 6.042352 2.975225 0.000000 6 N 2.557727 5.333825 8.665043 3.074931 4.849986 7 N 5.855507 4.485488 6.288269 2.842408 1.350076 8 N 7.009357 4.504780 5.882525 4.799323 2.183792 9 N 9.330047 12.813856 15.679090 9.464176 11.197475 10 C 3.789016 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122478 6.343441 2.384346 3.809184 12 C 3.545655 2.882186 6.362573 2.397776 1.444774 13 C 4.969489 2.361837 4.123801 2.411107 2.823412 14 C 3.953874 4.150698 6.362447 2.802369 4.992896 15 C 1.743993 4.155946 7.803420 2.978859 4.287860 16 C 5.207841 1.352592 3.580129 3.719357 3.281406 17 C 6.196309 3.606545 3.604776 2.741573 3.628413 18 C 2.534032 6.246712 9.919045 4.310992 5.655777 19 C 6.517453 2.334446 2.339707 4.849885 4.315247 20 C 7.349437 4.101414 2.349807 4.126779 4.587616 21 C 5.786427 3.392395 5.781448 4.212260 1.339309 22 C 1.710950 5.991562 10.102469 5.032068 5.786950 23 C 7.459577 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619387 11.063313 5.107034 6.651845 25 C 6.974168 4.992107 6.161872 4.057722 2.083613 26 C 4.695260 8.698731 12.363664 6.455010 7.739532 27 C 4.961882 8.047975 10.992284 4.852503 6.805801 28 C 6.066075 9.969948 13.456658 7.379931 8.786939 29 C 6.276551 9.405626 12.202984 6.021973 7.973731 30 C 6.749781 10.292085 13.387877 7.197632 8.895597 31 C 8.172932 11.679893 14.639782 8.425321 10.148594 32 H 2.789928 2.396227 6.055692 3.295273 4.034597 33 H 3.242046 3.870872 7.397705 2.523175 2.072586 34 H 3.183087 2.295498 6.430664 3.338914 2.055196 35 H 4.383783 4.981967 6.918671 2.504771 5.178042 36 H 4.821768 3.974741 5.431148 3.084279 5.112391 37 H 3.909439 4.677916 7.044331 3.827534 5.900462 38 H 5.133301 4.527332 6.308472 0.971594 2.521834 39 H 6.389701 4.478577 4.486996 2.327945 3.896570 40 H 6.934934 2.574047 2.602669 5.817251 4.982005 41 H 8.297134 5.180765 2.588447 4.749430 5.413326 42 H 5.647107 2.981005 5.845770 4.862689 2.124070 43 H 2.443400 6.794580 11.059110 6.061467 6.582273 44 H 7.928053 5.985924 6.572185 4.656736 3.121146 45 H 4.425356 8.665444 12.604222 6.935205 7.928515 46 H 4.888331 7.435112 10.071074 3.955045 6.193015 47 H 6.764524 10.821438 14.447254 8.406762 9.666789 48 H 7.096621 9.885360 12.317137 6.198074 8.322982 6 7 8 9 10 6 N 0.000000 7 N 5.196875 0.000000 8 N 7.020216 2.251859 0.000000 9 N 7.587845 10.899725 12.985586 0.000000 10 C 3.202606 2.956073 4.401444 10.332786 0.000000 11 C 2.478809 4.453130 5.824371 10.006182 1.553662 12 C 3.569072 2.419770 3.593870 10.412243 1.543442 13 C 4.633879 3.283408 4.146980 11.750767 1.526396 14 C 2.979969 5.376273 6.881320 10.008113 2.538849 15 C 1.294650 4.923412 6.453341 8.843723 2.525640 16 C 5.502633 4.074005 4.242205 12.867465 2.558221 17 C 5.432869 3.604961 4.521735 12.105146 2.540123 18 C 1.375531 6.057565 7.807878 6.845226 4.386988 19 C 6.824591 4.961418 4.703402 14.151173 3.846314 20 C 6.767747 4.572160 4.958250 13.449886 3.829258 21 C 6.074605 2.197277 1.320427 12.458083 3.520220 22 C 2.308910 6.449972 7.897875 7.754130 4.738849 23 C 7.344029 5.144952 5.023193 14.389962 4.310597 24 C 2.447435 6.825156 8.736459 5.378926 5.500114 25 C 6.502248 1.320401 1.351911 12.047909 4.057654 26 C 3.733358 7.962940 9.781449 4.820109 6.772084 27 C 2.818189 6.717590 8.812304 4.821393 5.579957 28 C 4.863640 8.856541 10.763715 3.501652 7.873686 29 C 4.199518 7.751351 9.887988 3.502529 6.870931 30 C 5.054202 8.765556 10.816639 2.586377 7.920901 31 C 6.446895 9.916346 11.992756 1.159385 9.239886 32 H 3.318489 4.918602 5.905951 10.903431 2.133194 33 H 3.005827 2.714005 4.196861 9.441244 2.149738 34 H 3.967095 3.295058 3.911307 11.014250 2.193988 35 H 2.723917 5.314275 7.082710 9.199342 2.808059 36 H 4.011816 5.450745 6.766595 10.952956 2.749577 37 H 3.221157 6.383586 7.831421 10.052915 3.485284 38 H 3.783600 2.023951 4.125056 9.695261 1.926941 39 H 5.189711 3.555158 4.896736 11.385662 2.706321 40 H 7.566463 5.763445 5.183456 15.002336 4.704787 41 H 7.498226 5.181103 5.599328 13.839546 4.699082 42 H 6.377479 3.221550 2.147887 13.017154 3.914285 43 H 3.348119 7.279117 8.621771 7.725363 5.746814 44 H 7.233319 2.096517 2.143750 12.294066 4.891555 45 H 4.093860 8.312134 9.965523 5.620250 7.048631 46 H 2.435370 6.021742 8.175286 5.638785 4.817260 47 H 5.827337 9.777640 11.616669 3.482228 8.843055 48 H 4.826259 7.940533 10.142321 3.483926 7.210577 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889888 3.056804 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167485 3.064725 1.389845 3.846007 4.482388 17 C 3.535977 3.650484 1.392163 3.571555 4.870061 18 C 3.659461 4.392094 5.858620 4.258253 2.213720 19 C 4.437391 4.369080 2.443070 4.857131 5.814401 20 C 4.710033 4.805341 2.431540 4.633011 6.124469 21 C 4.792804 2.523592 3.431262 5.994663 5.373548 22 C 3.902226 4.469660 6.135491 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160259 6.495628 24 C 4.918049 5.531499 6.989417 5.287767 3.573274 25 C 5.581920 3.463282 3.999576 6.491101 6.155238 26 C 6.147018 6.637396 8.274607 6.576704 4.716042 27 C 5.189020 5.829566 7.006402 5.292722 4.106066 28 C 7.332580 7.778740 9.374325 7.634702 5.959442 29 C 6.546996 7.099543 8.271474 6.555909 5.487784 30 C 7.508751 7.985213 9.377563 7.629885 6.286343 31 C 8.880339 9.313614 10.674627 8.927701 7.694920 32 H 1.090598 2.804996 2.629299 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165102 2.622153 34 H 2.715319 1.085590 2.893386 4.194099 3.009557 35 H 2.152047 4.156550 3.521498 1.086941 2.716862 36 H 2.163905 4.222396 2.681852 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727681 38 H 3.217064 2.425612 2.680737 3.752821 3.734847 39 H 3.713651 3.897884 2.124422 3.553963 4.883448 40 H 5.155267 5.039737 3.415726 5.649829 6.464267 41 H 5.584777 5.718848 3.413953 5.321950 6.973250 42 H 4.943220 2.859524 3.755253 6.230429 5.512333 43 H 4.933971 5.326176 7.128822 5.814201 3.485580 44 H 6.436500 4.442905 4.781822 7.211750 7.010094 45 H 6.334670 6.778320 8.536362 6.903478 4.844099 46 H 4.532829 5.264269 6.169619 4.508824 3.696783 47 H 8.270930 8.662819 10.352202 8.616740 6.853836 48 H 7.006266 7.557972 8.525016 6.865043 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615365 6.742379 0.000000 19 C 1.380260 2.780153 7.969870 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407106 4.184598 6.827422 4.135679 4.806596 22 C 6.628383 7.217782 1.368491 7.981917 8.490685 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882763 7.712197 1.466539 9.226653 9.080717 25 C 4.524149 4.141761 7.339660 5.119414 4.773087 26 C 9.087945 9.062173 2.503222 10.448880 10.429418 27 C 8.080601 7.490815 2.473507 9.369325 8.856308 28 C 10.278248 10.049338 3.768726 11.629358 11.426801 29 C 9.395704 8.652385 3.749720 10.665835 10.004932 30 C 10.421173 9.870806 4.258878 11.732897 11.239276 31 C 11.763405 11.084562 5.685850 13.059114 12.440951 32 H 2.761757 3.825380 4.306045 3.978368 4.790934 33 H 4.117378 4.453926 3.620385 5.440109 5.704637 34 H 2.948041 4.201845 4.640082 4.234936 5.203985 35 H 4.565101 3.785443 4.040205 5.581760 4.945749 36 H 3.392033 2.932272 5.317089 4.167103 3.785123 37 H 4.566464 4.565656 4.302539 5.519617 5.515044 38 H 3.951707 2.849637 4.889363 4.998419 4.158078 39 H 3.342594 1.079652 6.516063 3.859752 2.143161 40 H 2.146629 3.858968 8.634292 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347071 4.695066 7.056072 4.011907 5.209924 43 H 7.540479 8.249447 2.209884 8.885541 9.510646 44 H 5.392262 4.655810 8.078520 5.858964 5.169128 45 H 9.207790 9.451650 2.733430 10.575120 10.796488 46 H 7.322518 6.538646 2.658010 8.563298 7.889371 47 H 11.205107 11.073955 4.641720 12.566686 12.451507 48 H 9.735450 8.736727 4.614400 10.947490 10.051553 21 22 23 24 25 21 C 0.000000 22 C 6.789133 0.000000 23 C 4.762109 8.798592 0.000000 24 C 7.882210 2.532677 9.735013 0.000000 25 C 2.086167 7.653702 5.206244 8.108688 0.000000 26 C 8.907656 3.020792 11.032396 1.398810 9.207550 27 C 8.111496 3.764151 9.684026 1.398536 7.999571 28 C 9.985948 4.400318 12.127091 2.417286 10.082402 29 C 9.280323 4.943582 10.909294 2.417778 8.988178 30 C 10.159245 5.203887 12.076003 2.792551 9.986341 31 C 11.412286 6.607491 13.340246 4.219541 11.096500 32 H 4.768280 4.222755 4.825173 5.677405 5.909049 33 H 3.240018 3.777744 6.089208 4.646062 3.879409 34 H 2.643092 4.398638 5.188977 5.923308 4.126215 35 H 6.313828 4.841993 5.709862 4.819752 6.491903 36 H 5.974148 5.788544 4.302599 6.341008 6.424102 37 H 6.864555 4.693789 5.912120 5.331248 7.509909 38 H 3.744710 5.587993 5.046299 5.588221 3.223239 39 H 4.671414 7.182134 3.363702 7.315515 4.221524 40 H 4.585878 8.498535 2.156133 9.954776 5.815710 41 H 5.639075 9.353118 2.136565 9.739184 5.283307 42 H 1.077135 6.816052 4.893455 8.224464 3.142609 43 H 7.505029 1.076257 9.765650 2.938771 8.437283 44 H 3.126886 8.501781 5.732299 8.719274 1.077002 45 H 9.007680 2.723256 11.278551 2.156183 9.526632 46 H 7.524588 4.024159 8.780417 2.138874 7.309388 47 H 10.823532 5.059515 13.114783 3.397059 10.978028 48 H 9.645291 5.881634 11.057957 3.397750 9.138281 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060043 7.489737 8.366107 33 H 5.697483 4.984076 6.802431 6.215263 7.030192 34 H 6.919436 6.431191 8.153806 7.742794 8.521793 35 H 6.168260 4.571790 7.093149 5.752128 6.919113 36 H 7.648414 6.265826 8.688126 7.493892 8.624608 37 H 6.513111 5.466388 7.587191 6.705909 7.675114 38 H 6.888437 5.279128 7.749996 6.355844 7.521721 39 H 8.694032 6.916204 9.573258 7.985591 9.262333 40 H 11.120170 10.203259 12.349183 11.527122 12.540349 41 H 11.113085 9.382158 12.035771 10.451003 11.738708 42 H 9.184597 8.609242 10.342358 9.833585 10.642256 43 H 2.912384 4.307190 4.245364 5.305695 5.284011 44 H 9.821006 8.469881 10.594109 9.349930 10.381455 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079686 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347407 3.321929 0.000000 34 H 9.890949 2.564459 1.773120 0.000000 35 H 8.154587 3.051489 4.236473 4.682865 0.000000 36 H 9.893360 2.504638 4.716477 4.516013 1.771004 37 H 8.972764 2.479602 4.892106 4.822744 1.768409 38 H 8.692919 4.021730 2.539360 3.480366 3.449259 39 H 10.407868 4.271538 4.487458 4.651993 3.446749 40 H 13.893066 4.515336 6.118425 4.701976 6.465979 41 H 12.875875 5.759310 6.552776 6.205849 5.491417 42 H 11.941627 4.685885 3.632953 2.541505 6.705537 43 H 6.617418 5.156685 4.593963 5.158956 5.900069 44 H 11.403741 6.843407 4.766236 5.174156 7.101241 45 H 4.570839 6.836190 5.865056 6.895714 6.652770 46 H 4.586158 5.541064 4.534910 5.966313 3.686410 47 H 2.666694 8.938640 7.669729 8.971537 8.119368 48 H 2.667234 8.011645 6.727913 8.300415 5.950375 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930608 4.789796 0.000000 39 H 3.049338 4.601045 2.388796 0.000000 40 H 4.991472 6.190294 5.969473 4.938538 0.000000 41 H 4.431846 6.197461 4.713951 2.494736 4.285381 42 H 6.209066 6.989454 4.556530 5.338203 4.226673 43 H 6.830713 5.667186 6.563019 8.233769 9.336171 44 H 7.100964 8.264489 3.740774 4.579047 6.583818 45 H 7.983022 6.760848 7.385022 9.195125 11.159213 46 H 5.409509 4.816146 4.412960 5.909711 9.447308 47 H 9.682685 8.515719 8.761899 10.623762 13.249888 48 H 7.714799 7.085933 6.473720 7.966023 11.864692 41 42 43 44 45 41 H 0.000000 42 H 6.128466 0.000000 43 H 10.391952 7.462599 0.000000 44 H 5.479782 4.155135 9.288940 0.000000 45 H 11.553210 9.164782 2.250793 10.217527 0.000000 46 H 8.368592 8.082370 4.773562 7.752242 4.281213 47 H 13.082177 11.134978 4.694808 11.497475 2.449593 48 H 10.391724 10.284553 6.323474 9.390745 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897522 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1214881004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0816655242 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000002 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 3 cycles NFock= 3 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 0.000000591 -0.000003334 -0.000002023 2 9 0.000000372 -0.000003606 -0.000000966 3 9 0.000000200 -0.000000255 -0.000000804 4 8 -0.000000227 0.000001413 0.000000590 5 7 -0.000000653 -0.000001846 0.000003198 6 7 0.000000376 0.000000157 -0.000001352 7 7 -0.000000868 -0.000000230 0.000003987 8 7 -0.000001103 -0.000002464 0.000005175 9 7 -0.000000373 0.000005340 0.000000722 10 6 -0.000000002 -0.000000367 -0.000000005 11 6 0.000000486 -0.000000689 -0.000001965 12 6 -0.000000288 -0.000001956 0.000001325 13 6 0.000000086 -0.000000349 -0.000000202 14 6 0.000000740 0.000001055 -0.000003247 15 6 0.000000580 -0.000001030 -0.000001822 16 6 0.000000228 -0.000001977 -0.000000725 17 6 -0.000000071 0.000001378 0.000000006 18 6 0.000000290 -0.000000551 -0.000001385 19 6 0.000000311 -0.000001972 -0.000000894 20 6 -0.000000029 0.000001399 -0.000000168 21 6 -0.000000841 -0.000003113 0.000003573 22 6 0.000000531 -0.000002550 -0.000001689 23 6 0.000000170 -0.000000278 -0.000000583 24 6 0.000000173 0.000000639 -0.000000886 25 6 -0.000001373 -0.000000583 0.000005330 26 6 0.000000170 0.000000015 -0.000000889 27 6 -0.000000019 0.000002516 -0.000000427 28 6 0.000000079 0.000001167 -0.000000441 29 6 -0.000000202 0.000003763 -0.000000021 30 6 -0.000000098 0.000003096 -0.000000071 31 6 -0.000000256 0.000004331 0.000000382 32 1 0.000000707 -0.000001953 -0.000002528 33 1 -0.000000335 -0.000001692 0.000001661 34 1 -0.000000033 -0.000003331 0.000000779 35 1 0.000000562 0.000002294 -0.000002704 36 1 0.000000758 0.000001330 -0.000003385 37 1 0.000001095 0.000000751 -0.000004627 38 1 -0.000000501 0.000001476 0.000001957 39 1 -0.000000187 0.000002621 0.000000363 40 1 0.000000451 -0.000003270 -0.000001249 41 1 -0.000000127 0.000002695 0.000000049 42 1 -0.000000545 -0.000004468 0.000003055 43 1 0.000000553 -0.000003445 -0.000001632 44 1 -0.000001548 0.000000349 0.000006364 45 1 0.000000359 -0.000001457 -0.000001262 46 1 -0.000000002 0.000003079 -0.000000388 47 1 0.000000109 0.000000666 -0.000000505 48 1 -0.000000295 0.000005236 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006364 RMS 0.000001916 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 0.000000028 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -4.55D-12 DEPred=-2.11D-11 R= 2.16D-01 Trust test= 2.16D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.29286736D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 -0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88989 0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 -0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 -0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 -0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92431 0.00000 0.00000 0.00000 0.00000 1.92432 A58 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A59 2.25091 -0.00000 0.00000 0.00000 0.00000 2.25091 A60 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A61 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A62 2.13212 0.00000 0.00000 0.00000 0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 -0.00000 0.00000 0.00000 0.00000 2.08334 A65 2.07498 0.00000 0.00000 -0.00000 -0.00000 2.07498 A66 2.00433 -0.00000 0.00000 0.00000 0.00000 2.00433 A67 2.12302 -0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A70 2.09924 -0.00000 0.00000 0.00000 0.00000 2.09924 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A73 2.07280 -0.00000 0.00000 0.00000 0.00000 2.07280 A74 2.10196 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A75 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 0.00000 0.00000 -0.00000 -0.00000 2.10048 A77 2.09199 0.00000 0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 -0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D5 -2.88294 0.00000 0.00000 0.00001 0.00001 -2.88293 D6 -0.80604 0.00000 0.00000 0.00001 0.00001 -0.80603 D7 1.31713 0.00000 0.00000 0.00001 0.00001 1.31714 D8 3.02620 -0.00000 0.00000 -0.00001 -0.00001 3.02620 D9 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01321 -0.00000 0.00000 -0.00001 -0.00001 -1.01322 D11 1.06159 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0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.723602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573151 2.602392 2 9 0 -3.555967 -0.942281 1.735038 3 9 0 -6.925337 -0.954861 -1.503814 4 8 0 -0.782272 0.312692 -1.216027 5 7 0 -2.180288 1.986193 0.808055 6 7 0 1.562387 -1.045276 0.237839 7 7 0 -1.971443 2.726877 -0.301214 8 7 0 -3.793191 3.458420 0.801938 9 7 0 8.655586 0.780384 -1.744307 10 6 0 -1.502349 -0.185897 -0.116564 11 6 0 -0.864620 -1.548205 0.272389 12 6 0 -1.373807 0.812791 1.053184 13 6 0 -2.968284 -0.396081 -0.486351 14 6 0 -0.773468 -2.475643 -0.936044 15 6 0 0.490713 -1.367160 0.889009 16 6 0 -3.929218 -0.766708 0.446876 17 6 0 -3.407848 -0.222466 -1.795839 18 6 0 2.654877 -0.936536 1.066529 19 6 0 -5.260993 -0.960871 0.140617 20 6 0 -4.735423 -0.407284 -2.156524 21 6 0 -3.275431 2.425731 1.441472 22 6 0 2.395061 -1.185961 2.386775 23 6 0 -5.638975 -0.773571 -1.176852 24 6 0 3.951081 -0.572953 0.484809 25 6 0 -2.963687 3.596885 -0.256558 26 6 0 5.120252 -0.544657 1.252212 27 6 0 4.025849 -0.245128 -0.872704 28 6 0 6.330430 -0.196248 0.684974 29 6 0 5.231518 0.103980 -1.451138 30 6 0 6.392605 0.130796 -0.673654 31 6 0 7.641074 0.489362 -1.264467 32 1 0 -1.520553 -1.988214 1.024418 33 1 0 -0.330059 1.111111 1.134387 34 1 0 -1.696962 0.379130 1.994468 35 1 0 -0.096415 -2.052493 -1.673597 36 1 0 -1.753600 -2.609434 -1.390739 37 1 0 -0.395698 -3.450298 -0.632520 38 1 0 -1.018349 1.250873 -1.305908 39 1 0 -2.679191 0.058522 -2.541328 40 1 0 -5.972365 -1.243669 0.900832 41 1 0 -5.069644 -0.271732 -3.174082 42 1 0 -3.644191 1.973887 2.347051 43 1 0 3.069483 -1.163950 3.225226 44 1 0 -3.084426 4.355395 -1.011553 45 1 0 5.089819 -0.802455 2.301325 46 1 0 3.122197 -0.267681 -1.463148 47 1 0 7.229046 -0.178156 1.284240 48 1 0 5.281163 0.356805 -2.500343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430254 0.000000 3 F 8.720034 4.673648 0.000000 4 O 4.523457 4.239944 6.279073 0.000000 5 N 4.942802 3.365672 6.042353 2.975225 0.000000 6 N 2.557727 5.333832 8.665044 3.074936 4.850007 7 N 5.855482 4.485505 6.288283 2.842410 1.350076 8 N 7.009342 4.504789 5.882506 4.799315 2.183792 9 N 9.330047 12.813877 15.679097 9.464194 11.197531 10 C 3.789005 2.866687 5.650182 1.405675 2.456115 11 C 2.830615 3.122472 6.343441 2.384345 3.809185 12 C 3.545636 2.882191 6.362572 2.397776 1.444774 13 C 4.969484 2.361838 4.123801 2.411107 2.823412 14 C 3.953883 4.150684 6.362440 2.802371 4.992896 15 C 1.743993 4.155948 7.803421 2.978853 4.287864 16 C 5.207839 1.352592 3.580129 3.719357 3.281413 17 C 6.196306 3.606545 3.604776 2.741574 3.628407 18 C 2.534033 6.246720 9.919047 4.310989 5.655792 19 C 6.517453 2.334446 2.339708 4.849886 4.315253 20 C 7.349436 4.101414 2.349807 4.126780 4.587611 21 C 5.786415 3.392401 5.781429 4.212253 1.339309 22 C 1.710950 5.991566 10.102470 5.032056 5.786945 23 C 7.459577 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619399 11.063315 5.107038 6.651872 25 C 6.974146 4.992122 6.161875 4.057718 2.083613 26 C 4.695259 8.698735 12.363663 6.455001 7.739532 27 C 4.961884 8.047998 10.992292 4.852531 6.805871 28 C 6.066075 9.969956 13.456658 7.379928 8.786951 29 C 6.276553 9.405651 12.202993 6.022002 7.973804 30 C 6.749782 10.292103 13.387883 7.197646 8.895643 31 C 8.172933 11.679913 14.639788 8.425338 10.148646 32 H 2.789930 2.396219 6.055697 3.295273 4.034598 33 H 3.242019 3.870875 7.397704 2.523175 2.072585 34 H 3.183075 2.295502 6.430662 3.338914 2.055196 35 H 4.383792 4.981954 6.918656 2.504770 5.178041 36 H 4.821774 3.974721 5.431138 3.084287 5.112391 37 H 3.909455 4.677903 7.044327 3.827534 5.900462 38 H 5.133276 4.527337 6.308481 0.971594 2.521832 39 H 6.389695 4.478577 4.486996 2.327945 3.896561 40 H 6.934935 2.574046 2.602670 5.817252 4.982014 41 H 8.297133 5.180765 2.588447 4.749431 5.413319 42 H 5.647102 2.981003 5.845737 4.862681 2.124070 43 H 2.443399 6.794585 11.059113 6.061453 6.582265 44 H 7.928029 5.985941 6.572194 4.656734 3.121146 45 H 4.425355 8.665440 12.604217 6.935183 7.928485 46 H 4.888333 7.435143 10.071087 3.955095 6.193114 47 H 6.764522 10.821442 14.447252 8.406752 9.666785 48 H 7.096623 9.885390 12.317150 6.198117 8.323080 6 7 8 9 10 6 N 0.000000 7 N 5.196890 0.000000 8 N 7.020236 2.251859 0.000000 9 N 7.587846 10.899775 12.985658 0.000000 10 C 3.202615 2.956078 4.401438 10.332807 0.000000 11 C 2.478809 4.453134 5.824367 10.006184 1.553662 12 C 3.569095 2.419770 3.593870 10.412288 1.543442 13 C 4.633885 3.283418 4.146968 11.750782 1.526396 14 C 2.979961 5.376278 6.881310 10.008100 2.538848 15 C 1.294650 4.923411 6.453343 8.843724 2.525640 16 C 5.502638 4.074022 4.242202 12.867481 2.558221 17 C 5.432872 3.604967 4.521710 12.105156 2.540123 18 C 1.375531 6.057570 7.807896 6.845227 4.386992 19 C 6.824595 4.961435 4.703395 14.151187 3.846313 20 C 6.767749 4.572169 4.958222 13.449893 3.829258 21 C 6.074628 2.197278 1.320427 12.458151 3.520213 22 C 2.308909 6.449956 7.897876 7.754130 4.738844 23 C 7.344031 5.144966 5.023174 14.389971 4.310597 24 C 2.447436 6.825174 8.736492 5.378927 5.500124 25 C 6.502264 1.320401 1.351911 12.047970 4.057653 26 C 3.733360 7.962926 9.781454 4.820109 6.772083 27 C 2.818189 6.717657 8.812383 4.821393 5.579985 28 C 4.863641 8.856540 10.763735 3.501652 7.873690 29 C 4.199519 7.751423 9.888074 3.502529 6.870960 30 C 5.054203 8.765594 10.816696 2.586377 7.920919 31 C 6.446897 9.916391 11.992822 1.159385 9.239906 32 H 3.318488 4.918606 5.905947 10.903430 2.133194 33 H 3.005854 2.713999 4.196864 9.441297 2.149738 34 H 3.967119 3.295058 3.911308 11.014295 2.193989 35 H 2.723913 5.314277 7.082697 9.199333 2.808057 36 H 4.011811 5.450755 6.766581 10.952946 2.749577 37 H 3.221141 6.383590 7.831412 10.052884 3.485283 38 H 3.783604 2.023953 4.125049 9.695286 1.926942 39 H 5.189714 3.555156 4.896707 11.385671 2.706322 40 H 7.566466 5.763464 5.183456 15.002350 4.704786 41 H 7.498228 5.181108 5.599295 13.839550 4.699082 42 H 6.377505 3.221550 2.147886 13.017226 3.914275 43 H 3.348119 7.279096 8.621771 7.725363 5.746808 44 H 7.233333 2.096517 2.143750 12.294125 4.891555 45 H 4.093863 8.312088 9.965495 5.620250 7.048618 46 H 2.435368 6.021846 8.175392 5.638785 4.817302 47 H 5.827339 9.777621 11.616670 3.482228 8.843053 48 H 4.826258 7.940636 10.142435 3.483926 7.210615 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889888 3.056799 0.000000 15 C 1.499975 2.873251 3.846981 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845996 4.482389 17 C 3.535980 3.650481 1.392163 3.571556 4.870062 18 C 3.659461 4.392109 5.858623 4.258250 2.213720 19 C 4.437389 4.369081 2.443070 4.857120 5.814402 20 C 4.710036 4.805338 2.431539 4.633009 6.124470 21 C 4.792800 2.523592 3.431248 5.994653 5.373554 22 C 3.902226 4.469658 6.135490 4.769065 2.429543 23 C 5.049240 5.067669 2.784220 5.160252 6.495629 24 C 4.918050 5.531525 6.989424 5.287761 3.573275 25 C 5.581919 3.463282 3.999576 6.491099 6.155237 26 C 6.147020 6.637400 8.274605 6.576709 4.716043 27 C 5.189021 5.829624 7.006422 5.292698 4.106066 28 C 7.332582 7.778753 9.374327 7.634703 5.959443 29 C 6.546996 7.099603 8.271495 6.555885 5.487784 30 C 7.508752 7.985252 9.377576 7.629874 6.286344 31 C 8.880340 9.313656 10.674641 8.927689 7.694921 32 H 1.090598 2.804994 2.629303 2.153864 2.109321 33 H 2.846183 1.088576 3.443639 4.165105 2.622156 34 H 2.715321 1.085590 2.893385 4.194100 3.009566 35 H 2.152047 4.156551 3.521489 1.086941 2.716864 36 H 2.163905 4.222395 2.681847 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727680 38 H 3.217063 2.425609 2.680742 3.752824 3.734839 39 H 3.713656 3.897880 2.124422 3.553971 4.883449 40 H 5.155263 5.039739 3.415726 5.649814 6.464268 41 H 5.584781 5.718844 3.413953 5.321952 6.973252 42 H 4.943214 2.859524 3.755232 6.230415 5.512341 43 H 4.933971 5.326171 7.128819 5.814205 3.485579 44 H 6.436500 4.442904 4.781825 7.211748 7.010092 45 H 6.334672 6.778299 8.536352 6.903495 4.844101 46 H 4.532829 5.264351 6.169649 4.508784 3.696783 47 H 8.270932 8.662820 10.352199 8.616748 6.853837 48 H 7.006265 7.558049 8.525044 6.865009 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615369 6.742379 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407098 4.184574 6.827443 4.135668 4.806570 22 C 6.628385 7.217779 1.368491 7.981920 8.490684 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882771 7.712200 1.466539 9.226660 9.080718 25 C 4.524158 4.141752 7.339668 5.119424 4.773079 26 C 9.087947 9.062169 2.503222 10.448881 10.429415 27 C 8.080620 7.490830 2.473507 9.369340 8.856319 28 C 10.278253 10.049337 3.768726 11.629361 11.426800 29 C 9.395724 8.652400 3.749720 10.665851 10.004943 30 C 10.421187 9.870814 4.258879 11.732908 11.239282 31 C 11.763421 11.084572 5.685850 13.059126 12.440958 32 H 2.761756 3.825388 4.306044 3.978370 4.790942 33 H 4.117380 4.453923 3.620402 5.440110 5.704634 34 H 2.948042 4.201842 4.640102 4.234937 5.203982 35 H 4.565088 3.785437 4.040205 5.581745 4.945739 36 H 3.392017 2.932278 5.317087 4.167087 3.785124 37 H 4.566455 4.565661 4.302531 5.519609 5.515047 38 H 3.951714 2.849643 4.889356 4.998427 4.158086 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347053 4.695036 7.056100 4.011883 5.209889 43 H 7.540481 8.249443 2.209884 8.885544 9.510644 44 H 5.392274 4.655805 8.078524 5.858978 5.169126 45 H 9.207784 9.451639 2.733431 10.575115 10.796480 46 H 7.322545 6.538670 2.658011 8.563319 7.889388 47 H 11.205107 11.073950 4.641720 12.566686 12.451502 48 H 9.735476 8.736749 4.614400 10.947511 10.051570 21 22 23 24 25 21 C 0.000000 22 C 6.789138 0.000000 23 C 4.762089 8.798593 0.000000 24 C 7.882245 2.532677 9.735016 0.000000 25 C 2.086167 7.653692 5.206246 8.108711 0.000000 26 C 8.907666 3.020790 11.032394 1.398810 9.207542 27 C 8.111571 3.764153 9.684037 1.398536 7.999644 28 C 9.985972 4.400317 12.127091 2.417286 10.082408 29 C 9.280405 4.943583 10.909306 2.417778 8.988259 30 C 10.159302 5.203887 12.076010 2.792551 9.986388 31 C 11.412350 6.607491 13.340254 4.219542 11.096555 32 H 4.768275 4.222755 4.825178 5.677405 5.909050 33 H 3.240022 3.777736 6.089207 4.646093 3.879407 34 H 2.643094 4.398643 5.188975 5.923337 4.126216 35 H 6.313817 4.841999 5.709848 4.819749 6.491897 36 H 5.974133 5.788547 4.302589 6.341003 6.424101 37 H 6.864548 4.693794 5.912116 5.331231 7.509907 38 H 3.744704 5.587972 5.046307 5.588224 3.223236 39 H 4.671389 7.182129 3.363702 7.315516 4.221508 40 H 4.585873 8.498539 2.156134 9.954783 5.815725 41 H 5.639046 9.353116 2.136565 9.739184 5.283294 42 H 1.077135 6.816067 4.893423 8.224505 3.142609 43 H 7.505034 1.076257 9.765651 2.938771 8.437269 44 H 3.126886 8.501766 5.732307 8.719293 1.077002 45 H 9.007661 2.723252 11.278545 2.156183 9.526590 46 H 7.524688 4.024162 8.780434 2.138874 7.309494 47 H 10.823539 5.059513 13.114781 3.397059 10.978015 48 H 9.645396 5.881636 11.057974 3.397750 9.138394 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697486 4.984148 6.802446 6.215336 7.030238 34 H 6.919446 6.431247 8.153824 7.742851 8.521833 35 H 6.168269 4.571768 7.093154 5.752107 6.919106 36 H 7.648421 6.265807 8.688129 7.493873 8.624600 37 H 6.513115 5.466341 7.587188 6.705862 7.675089 38 H 6.888420 5.279168 7.749988 6.355887 7.521739 39 H 8.694026 6.916218 9.573254 7.985606 9.262339 40 H 11.120172 10.203274 12.349188 11.527138 12.540361 41 H 11.113080 9.382166 12.035767 10.451012 11.738711 42 H 9.184617 8.609318 10.342390 9.833667 10.642317 43 H 2.912381 4.307192 4.245362 5.305697 5.284011 44 H 9.820992 8.469952 10.594110 9.350010 10.381499 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347457 3.321925 0.000000 34 H 9.890992 2.564457 1.773120 0.000000 35 H 8.154579 3.051489 4.236479 4.682867 0.000000 36 H 9.893351 2.504637 4.716480 4.516010 1.771004 37 H 8.972736 2.479603 4.892108 4.822746 1.768408 38 H 8.692941 4.021730 2.539354 3.480364 3.449259 39 H 10.407876 4.271547 4.487454 4.651990 3.446749 40 H 13.893079 4.515335 6.118427 4.701977 6.465962 41 H 12.875879 5.759320 6.552773 6.205846 5.491409 42 H 11.941695 4.685877 3.632961 2.541508 6.705525 43 H 6.617419 5.156686 4.593952 5.158959 5.900075 44 H 11.403794 6.843409 4.766233 5.174157 7.101235 45 H 4.570839 6.836194 5.865029 6.895702 6.652791 46 H 4.586158 5.541060 4.535011 5.966386 3.686367 47 H 2.666694 8.938642 7.669729 8.971544 8.119380 48 H 2.667235 8.011641 6.728006 8.300485 5.950342 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930618 4.789797 0.000000 39 H 3.049354 4.601055 2.388799 0.000000 40 H 4.991451 6.190282 5.969482 4.938538 0.000000 41 H 4.431852 6.197467 4.713957 2.494737 4.285381 42 H 6.209044 6.989444 4.556523 5.338174 4.226654 43 H 6.830717 5.667193 6.562996 8.233762 9.336176 44 H 7.100966 8.264488 3.740772 4.579033 6.583838 45 H 7.983038 6.760874 7.384985 9.195112 11.159210 46 H 5.409477 4.816075 4.413031 5.909736 9.447328 47 H 9.682694 8.515727 8.761879 10.623755 13.249890 48 H 7.714771 7.085869 6.473784 7.966046 11.864712 41 42 43 44 45 41 H 0.000000 42 H 6.128428 0.000000 43 H 10.391949 7.462615 0.000000 44 H 5.479774 4.155134 9.288921 0.000000 45 H 11.553201 9.164775 2.250784 10.217478 0.000000 46 H 8.368606 8.082465 4.773566 7.752350 4.281213 47 H 13.082170 11.134996 4.694804 11.497454 2.449592 48 H 10.391737 10.284655 6.323477 9.390862 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897531 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1208447591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0810221746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2464. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2390 760. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000636 -0.000003303 -0.000002152 2 9 0.000000307 -0.000003595 -0.000000968 3 9 0.000000248 -0.000000242 -0.000000756 4 8 -0.000000249 0.000001493 0.000000653 5 7 -0.000000477 -0.000001871 0.000002840 6 7 0.000000368 0.000000280 -0.000001445 7 7 -0.000001135 -0.000000392 0.000004035 8 7 -0.000001044 -0.000002212 0.000005154 9 7 -0.000000408 0.000005365 0.000000746 10 6 0.000000060 -0.000000261 -0.000000057 11 6 0.000000501 -0.000000679 -0.000001905 12 6 -0.000000232 -0.000001772 0.000001434 13 6 0.000000043 -0.000000296 -0.000000338 14 6 0.000000736 0.000000958 -0.000003303 15 6 0.000000385 -0.000001164 -0.000001705 16 6 0.000000227 -0.000001969 -0.000000593 17 6 -0.000000063 0.000001329 0.000000032 18 6 0.000000319 -0.000000616 -0.000001220 19 6 0.000000389 -0.000001958 -0.000000814 20 6 0.000000015 0.000001379 -0.000000139 21 6 -0.000000842 -0.000003284 0.000003778 22 6 0.000000570 -0.000002543 -0.000001650 23 6 0.000000070 -0.000000258 -0.000000780 24 6 0.000000243 0.000000663 -0.000000801 25 6 -0.000001236 -0.000000669 0.000005260 26 6 0.000000247 -0.000000028 -0.000000910 27 6 0.000000024 0.000002594 -0.000000518 28 6 0.000000020 0.000001144 -0.000000381 29 6 -0.000000230 0.000003781 -0.000000046 30 6 -0.000000124 0.000003114 -0.000000022 31 6 -0.000000240 0.000004284 0.000000349 32 1 0.000000711 -0.000001948 -0.000002534 33 1 -0.000000350 -0.000001676 0.000001747 34 1 -0.000000044 -0.000003385 0.000000714 35 1 0.000000578 0.000002297 -0.000002731 36 1 0.000000806 0.000001345 -0.000003356 37 1 0.000001090 0.000000751 -0.000004631 38 1 -0.000000563 0.000001405 0.000001935 39 1 -0.000000204 0.000002628 0.000000396 40 1 0.000000403 -0.000003271 -0.000001234 41 1 -0.000000124 0.000002691 0.000000045 42 1 -0.000000599 -0.000004540 0.000003111 43 1 0.000000539 -0.000003450 -0.000001682 44 1 -0.000001550 0.000000371 0.000006347 45 1 0.000000376 -0.000001492 -0.000001278 46 1 -0.000000012 0.000003093 -0.000000421 47 1 0.000000110 0.000000639 -0.000000515 48 1 -0.000000295 0.000005268 0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006347 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000047 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -3.00D-11 DEPred=-1.72D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.15885836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 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D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 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 0.000032 0.000004 NO Predicted change in Energy=-1.285240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573179 2.602390 2 9 0 -3.555965 -0.942251 1.735048 3 9 0 -6.925345 -0.954852 -1.503795 4 8 0 -0.782273 0.312671 -1.216042 5 7 0 -2.180271 1.986193 0.808033 6 7 0 1.562382 -1.045279 0.237842 7 7 0 -1.971437 2.726860 -0.301248 8 7 0 -3.793157 3.458439 0.801928 9 7 0 8.655571 0.780436 -1.744290 10 6 0 -1.502347 -0.185907 -0.116572 11 6 0 -0.864624 -1.548215 0.272389 12 6 0 -1.373794 0.812790 1.053167 13 6 0 -2.968285 -0.396086 -0.486351 14 6 0 -0.773473 -2.475660 -0.936038 15 6 0 0.490709 -1.367172 0.889010 16 6 0 -3.929218 -0.766693 0.446884 17 6 0 -3.407851 -0.222487 -1.795840 18 6 0 2.654873 -0.936548 1.066532 19 6 0 -5.260996 -0.960851 0.140632 20 6 0 -4.735429 -0.407301 -2.156519 21 6 0 -3.275399 2.425750 1.441464 22 6 0 2.395060 -1.185987 2.386776 23 6 0 -5.638981 -0.773567 -1.176839 24 6 0 3.951075 -0.572954 0.484814 25 6 0 -2.963670 3.596881 -0.256585 26 6 0 5.120253 -0.544697 1.252208 27 6 0 4.025834 -0.245077 -0.872688 28 6 0 6.330428 -0.196275 0.684973 29 6 0 5.231501 0.104043 -1.451118 30 6 0 6.392594 0.130822 -0.673643 31 6 0 7.641061 0.489402 -1.264453 32 1 0 -1.520559 -1.988217 1.024420 33 1 0 -0.330044 1.111105 1.134363 34 1 0 -1.696945 0.379138 1.994456 35 1 0 -0.096417 -2.052518 -1.673592 36 1 0 -1.753605 -2.609449 -1.390734 37 1 0 -0.395709 -3.450315 -0.632508 38 1 0 -1.018353 1.250850 -1.305934 39 1 0 -2.679195 0.058486 -2.541335 40 1 0 -5.972368 -1.243632 0.900853 41 1 0 -5.069651 -0.271761 -3.174078 42 1 0 -3.644148 1.973920 2.347054 43 1 0 3.069483 -1.163982 3.225226 44 1 0 -3.084413 4.355384 -1.011587 45 1 0 5.089827 -0.802538 2.301311 46 1 0 3.122176 -0.267601 -1.463125 47 1 0 7.229051 -0.178214 1.284232 48 1 0 5.281139 0.356909 -2.500314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523472 4.239945 6.279072 0.000000 5 N 4.942819 3.365661 6.042352 2.975224 0.000000 6 N 2.557727 5.333828 8.665044 3.074934 4.849989 7 N 5.855504 4.485489 6.288269 2.842406 1.350076 8 N 7.009355 4.504781 5.882524 4.799321 2.183792 9 N 9.330047 12.813862 15.679094 9.464182 11.197485 10 C 3.789015 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122480 6.343442 2.384346 3.809184 12 C 3.545652 2.882187 6.362573 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411106 2.823411 14 C 3.953875 4.150699 6.362447 2.802369 4.992895 15 C 1.743993 4.155949 7.803421 2.978859 4.287861 16 C 5.207841 1.352592 3.580129 3.719357 3.281406 17 C 6.196308 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246716 9.919047 4.310993 5.655781 19 C 6.517453 2.334446 2.339708 4.849885 4.315247 20 C 7.349437 4.101414 2.349807 4.126778 4.587615 21 C 5.786425 3.392395 5.781446 4.212258 1.339309 22 C 1.710950 5.991565 10.102470 5.032068 5.786951 23 C 7.459577 3.584201 1.339588 4.976852 4.849605 24 C 3.972344 7.619391 11.063314 5.107037 6.651850 25 C 6.974166 4.992108 6.161872 4.057720 2.083613 26 C 4.695260 8.698732 12.363665 6.455010 7.739532 27 C 4.961883 8.047982 10.992288 4.852511 6.805816 28 C 6.066075 9.969950 13.456659 7.379932 8.786940 29 C 6.276552 9.405633 12.202988 6.021981 7.973745 30 C 6.749781 10.292090 13.387880 7.197638 8.895605 31 C 8.172932 11.679898 14.639786 8.425327 10.148603 32 H 2.789928 2.396229 6.055693 3.295273 4.034598 33 H 3.242043 3.870873 7.397705 2.523175 2.072586 34 H 3.183085 2.295499 6.430665 3.338914 2.055196 35 H 4.383785 4.981967 6.918668 2.504769 5.178040 36 H 4.821768 3.974740 5.431148 3.084280 5.112391 37 H 3.909441 4.677919 7.044333 3.827533 5.900461 38 H 5.133298 4.527332 6.308472 0.971594 2.521833 39 H 6.389699 4.478577 4.486996 2.327944 3.896569 40 H 6.934935 2.574046 2.602669 5.817251 4.982006 41 H 8.297133 5.180765 2.588447 4.749430 5.413325 42 H 5.647107 2.981004 5.845767 4.862688 2.124070 43 H 2.443400 6.794583 11.059112 6.061468 6.582275 44 H 7.928050 5.985925 6.572185 4.656735 3.121146 45 H 4.425355 8.665443 12.604221 6.935202 7.928507 46 H 4.888332 7.435121 10.071079 3.955058 6.193036 47 H 6.764523 10.821440 14.447255 8.406762 9.666787 48 H 7.096622 9.885368 12.317143 6.198086 8.323002 6 7 8 9 10 6 N 0.000000 7 N 5.196878 0.000000 8 N 7.020219 2.251859 0.000000 9 N 7.587846 10.899736 12.985598 0.000000 10 C 3.202608 2.956072 4.401444 10.332792 0.000000 11 C 2.478809 4.453130 5.824371 10.006183 1.553662 12 C 3.569076 2.419770 3.593870 10.412251 1.543442 13 C 4.633881 3.283407 4.146980 11.750772 1.526396 14 C 2.979968 5.376272 6.881319 10.008112 2.538849 15 C 1.294650 4.923411 6.453341 8.843724 2.525640 16 C 5.502635 4.074006 4.242205 12.867469 2.558222 17 C 5.432870 3.604960 4.521734 12.105150 2.540123 18 C 1.375530 6.057568 7.807882 6.845226 4.386990 19 C 6.824593 4.961418 4.703402 14.151178 3.846314 20 C 6.767748 4.572160 4.958248 13.449889 3.829258 21 C 6.074609 2.197277 1.320427 12.458094 3.520219 22 C 2.308910 6.449972 7.897877 7.754129 4.738849 23 C 7.344030 5.144952 5.023192 14.389966 4.310597 24 C 2.447435 6.825161 8.736465 5.378926 5.500117 25 C 6.502251 1.320401 1.351911 12.047921 4.057654 26 C 3.733358 7.962938 9.781448 4.820109 6.772084 27 C 2.818189 6.717605 8.812320 4.821393 5.579964 28 C 4.863640 8.856541 10.763717 3.501652 7.873688 29 C 4.199519 7.751367 9.888005 3.502529 6.870938 30 C 5.054203 8.765565 10.816648 2.586377 7.920906 31 C 6.446896 9.916356 11.992767 1.159385 9.239891 32 H 3.318489 4.918602 5.905952 10.903431 2.133194 33 H 3.005831 2.714004 4.196861 9.441253 2.149738 34 H 3.967099 3.295058 3.911307 11.014257 2.193988 35 H 2.723918 5.314272 7.082707 9.199343 2.808058 36 H 4.011815 5.450745 6.766595 10.952957 2.749577 37 H 3.221154 6.383585 7.831421 10.052909 3.485284 38 H 3.783602 2.023949 4.125054 9.695269 1.926941 39 H 5.189711 3.555156 4.896734 11.385666 2.706321 40 H 7.566465 5.763445 5.183456 15.002340 4.704787 41 H 7.498227 5.181102 5.599327 13.839550 4.699082 42 H 6.377483 3.221550 2.147887 13.017165 3.914284 43 H 3.348119 7.279118 8.621774 7.725362 5.746815 44 H 7.233322 2.096517 2.143750 12.294077 4.891554 45 H 4.093860 8.312125 9.965515 5.620250 7.048628 46 H 2.435370 6.021765 8.175309 5.638785 4.817270 47 H 5.827338 9.777637 11.616666 3.482228 8.843055 48 H 4.826259 7.940555 10.142343 3.483926 7.210586 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056803 0.000000 15 C 1.499975 2.873248 3.846981 2.481472 0.000000 16 C 3.167486 3.064725 1.389845 3.846007 4.482389 17 C 3.535977 3.650484 1.392163 3.571554 4.870061 18 C 3.659461 4.392097 5.858622 4.258252 2.213720 19 C 4.437392 4.369080 2.443070 4.857131 5.814402 20 C 4.710033 4.805341 2.431540 4.633010 6.124469 21 C 4.792804 2.523592 3.431261 5.994662 5.373549 22 C 3.902226 4.469662 6.135492 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160259 6.495629 24 C 4.918050 5.531504 6.989420 5.287766 3.573274 25 C 5.581919 3.463282 3.999575 6.491101 6.155238 26 C 6.147019 6.637396 8.274607 6.576705 4.716042 27 C 5.189021 5.829578 7.006408 5.292718 4.106066 28 C 7.332581 7.778741 9.374326 7.634703 5.959442 29 C 6.546997 7.099555 8.271480 6.555905 5.487784 30 C 7.508752 7.985220 9.377567 7.629884 6.286344 31 C 8.880340 9.313622 10.674631 8.927700 7.694920 32 H 1.090598 2.804997 2.629300 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165102 2.622154 34 H 2.715320 1.085590 2.893386 4.194099 3.009558 35 H 2.152047 4.156549 3.521496 1.086941 2.716863 36 H 2.163905 4.222396 2.681852 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217064 2.425612 2.680737 3.752821 3.734847 39 H 3.713650 3.897883 2.124422 3.553963 4.883447 40 H 5.155268 5.039738 3.415726 5.649829 6.464268 41 H 5.584777 5.718848 3.413953 5.321950 6.973250 42 H 4.943220 2.859524 3.755250 6.230428 5.512334 43 H 4.933971 5.326178 7.128822 5.814200 3.485580 44 H 6.436500 4.442905 4.781822 7.211749 7.010094 45 H 6.334670 6.778314 8.536360 6.903482 4.844099 46 H 4.532830 5.264286 6.169628 4.508817 3.696784 47 H 8.270930 8.662818 10.352202 8.616742 6.853836 48 H 7.006267 7.557988 8.525024 6.865037 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742379 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407104 4.184595 6.827426 4.135677 4.806594 22 C 6.628384 7.217782 1.368491 7.981919 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882766 7.712199 1.466539 9.226656 9.080718 25 C 4.524150 4.141760 7.339663 5.119415 4.773086 26 C 9.087946 9.062173 2.503222 10.448881 10.429418 27 C 8.080607 7.490820 2.473507 9.369330 8.856312 28 C 10.278250 10.049339 3.768726 11.629359 11.426802 29 C 9.395710 8.652390 3.749720 10.665840 10.004936 30 C 10.421177 9.870810 4.258878 11.732901 11.239279 31 C 11.763410 11.084567 5.685850 13.059118 12.440955 32 H 2.761758 3.825381 4.306044 3.978370 4.790935 33 H 4.117379 4.453926 3.620388 5.440109 5.704636 34 H 2.948042 4.201844 4.640086 4.234937 5.203985 35 H 4.565100 3.785440 4.040206 5.581758 4.945745 36 H 3.392032 2.932273 5.317089 4.167103 3.785123 37 H 4.566466 4.565657 4.302536 5.519619 5.515045 38 H 3.951707 2.849637 4.889365 4.998419 4.158078 39 H 3.342594 1.079652 6.516063 3.859752 2.143161 40 H 2.146629 3.858968 8.634294 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347069 4.695063 7.056077 4.011904 5.209921 43 H 7.540480 8.249447 2.209884 8.885542 9.510646 44 H 5.392263 4.655810 8.078522 5.858965 5.169128 45 H 9.207789 9.451648 2.733430 10.575119 10.796487 46 H 7.322526 6.538653 2.658011 8.563305 7.889377 47 H 11.205107 11.073955 4.641720 12.566686 12.451507 48 H 9.735458 8.736734 4.614400 10.947497 10.051559 21 22 23 24 25 21 C 0.000000 22 C 6.789135 0.000000 23 C 4.762107 8.798593 0.000000 24 C 7.882216 2.532677 9.735015 0.000000 25 C 2.086167 7.653703 5.206244 8.108693 0.000000 26 C 8.907656 3.020791 11.032396 1.398810 9.207548 27 C 8.111511 3.764151 9.684030 1.398536 7.999587 28 C 9.985950 4.400317 12.127092 2.417286 10.082402 29 C 9.280339 4.943582 10.909298 2.417778 8.988195 30 C 10.159255 5.203886 12.076006 2.792551 9.986351 31 C 11.412297 6.607490 13.340250 4.219541 11.096511 32 H 4.768280 4.222754 4.825175 5.677405 5.909050 33 H 3.240018 3.777745 6.089208 4.646068 3.879408 34 H 2.643092 4.398640 5.188977 5.923313 4.126215 35 H 6.313825 4.841995 5.709859 4.819753 6.491900 36 H 5.974147 5.788544 4.302598 6.341007 6.424102 37 H 6.864555 4.693787 5.912121 5.331243 7.509909 38 H 3.744708 5.587992 5.046299 5.588224 3.223237 39 H 4.671412 7.182134 3.363702 7.315516 4.221523 40 H 4.585877 8.498537 2.156133 9.954779 5.815711 41 H 5.639073 9.353118 2.136565 9.739185 5.283306 42 H 1.077135 6.816056 4.893452 8.224471 3.142609 43 H 7.505032 1.076257 9.765651 2.938771 8.437284 44 H 3.126887 8.501781 5.732299 8.719279 1.077002 45 H 9.007674 2.723254 11.278550 2.156183 9.526623 46 H 7.524609 4.024160 8.780423 2.138874 7.309411 47 H 10.823530 5.059514 13.114784 3.397059 10.978025 48 H 9.645312 5.881634 11.057964 3.397750 9.138305 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115556 8.060043 7.489737 8.366107 33 H 5.697482 4.984090 6.802432 6.215277 7.030200 34 H 6.919436 6.431202 8.153807 7.742805 8.521800 35 H 6.168264 4.571787 7.093152 5.752126 6.919114 36 H 7.648416 6.265823 8.688128 7.493890 8.624608 37 H 6.513111 5.466377 7.587190 6.705899 7.675109 38 H 6.888436 5.279140 7.749998 6.355856 7.521728 39 H 8.694032 6.916209 9.573258 7.985596 9.262336 40 H 11.120171 10.203264 12.349184 11.527127 12.540353 41 H 11.113085 9.382162 12.035772 10.451007 11.738711 42 H 9.184598 8.609257 10.342361 9.833600 10.642266 43 H 2.912382 4.307190 4.245363 5.305695 5.284010 44 H 9.821003 8.469897 10.594110 9.349947 10.381465 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347416 3.321929 0.000000 34 H 9.890956 2.564459 1.773120 0.000000 35 H 8.154588 3.051489 4.236473 4.682865 0.000000 36 H 9.893360 2.504637 4.716478 4.516013 1.771004 37 H 8.972758 2.479603 4.892106 4.822745 1.768409 38 H 8.692926 4.021730 2.539359 3.480365 3.449258 39 H 10.407872 4.271538 4.487457 4.651992 3.446746 40 H 13.893070 4.515338 6.118425 4.701977 6.465977 41 H 12.875879 5.759311 6.552776 6.205849 5.491413 42 H 11.941638 4.685885 3.632954 2.541506 6.705535 43 H 6.617418 5.156685 4.593965 5.158959 5.900071 44 H 11.403752 6.843408 4.766235 5.174156 7.101238 45 H 4.570839 6.836190 5.865049 6.895709 6.652776 46 H 4.586158 5.541064 4.534931 5.966328 3.686403 47 H 2.666694 8.938640 7.669727 8.971536 8.119373 48 H 2.667234 8.011645 6.727931 8.300428 5.950371 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930610 4.789796 0.000000 39 H 3.049340 4.601045 2.388796 0.000000 40 H 4.991471 6.190297 5.969473 4.938538 0.000000 41 H 4.431846 6.197462 4.713951 2.494737 4.285381 42 H 6.209064 6.989454 4.556529 5.338199 4.226671 43 H 6.830713 5.667185 6.563019 8.233769 9.336173 44 H 7.100964 8.264488 3.740772 4.579046 6.583819 45 H 7.983025 6.760852 7.385017 9.195123 11.159212 46 H 5.409504 4.816130 4.412979 5.909718 9.447314 47 H 9.682688 8.515721 8.761897 10.623762 13.249889 48 H 7.714795 7.085920 6.473736 7.966031 11.864699 41 42 43 44 45 41 H 0.000000 42 H 6.128462 0.000000 43 H 10.391952 7.462604 0.000000 44 H 5.479782 4.155135 9.288941 0.000000 45 H 11.553208 9.164777 2.250789 10.217517 0.000000 46 H 8.368597 8.082389 4.773563 7.752266 4.281213 47 H 13.082177 11.134977 4.694805 11.497471 2.449593 48 H 10.391729 10.284573 6.323475 9.390770 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212436027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814210277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1646 1486. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2893 1144. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000694 -0.000003440 -0.000002055 2 9 0.000000444 -0.000003614 -0.000000982 3 9 0.000000192 -0.000000255 -0.000000805 4 8 -0.000000162 0.000001331 0.000000617 5 7 -0.000000832 -0.000001866 0.000003122 6 7 0.000000289 0.000000121 -0.000001438 7 7 -0.000000800 -0.000000130 0.000004087 8 7 -0.000001301 -0.000002596 0.000005140 9 7 -0.000000380 0.000005301 0.000000719 10 6 0.000000027 -0.000000403 -0.000000021 11 6 0.000000490 -0.000000640 -0.000002003 12 6 -0.000000289 -0.000002036 0.000001272 13 6 0.000000074 -0.000000365 -0.000000148 14 6 0.000000765 0.000001090 -0.000003240 15 6 0.000000506 -0.000000989 -0.000001806 16 6 0.000000229 -0.000001949 -0.000000783 17 6 -0.000000060 0.000001347 0.000000021 18 6 0.000000352 -0.000000605 -0.000001363 19 6 0.000000284 -0.000001978 -0.000000949 20 6 -0.000000061 0.000001402 -0.000000170 21 6 -0.000000673 -0.000002944 0.000003702 22 6 0.000000421 -0.000002447 -0.000001578 23 6 0.000000191 -0.000000287 -0.000000498 24 6 0.000000175 0.000000662 -0.000000941 25 6 -0.000001258 -0.000000605 0.000005313 26 6 0.000000207 -0.000000006 -0.000000883 27 6 -0.000000007 0.000002547 -0.000000381 28 6 0.000000126 0.000001219 -0.000000577 29 6 -0.000000088 0.000003767 0.000000000 30 6 -0.000000107 0.000003064 -0.000000053 31 6 -0.000000334 0.000004370 0.000000434 32 1 0.000000686 -0.000001933 -0.000002534 33 1 -0.000000350 -0.000001695 0.000001678 34 1 -0.000000042 -0.000003304 0.000000773 35 1 0.000000546 0.000002270 -0.000002676 36 1 0.000000747 0.000001331 -0.000003394 37 1 0.000001097 0.000000733 -0.000004622 38 1 -0.000000513 0.000001522 0.000001934 39 1 -0.000000193 0.000002621 0.000000351 40 1 0.000000456 -0.000003265 -0.000001268 41 1 -0.000000117 0.000002698 0.000000042 42 1 -0.000000528 -0.000004451 0.000003047 43 1 0.000000540 -0.000003438 -0.000001629 44 1 -0.000001566 0.000000360 0.000006356 45 1 0.000000365 -0.000001470 -0.000001251 46 1 -0.000000037 0.000003067 -0.000000405 47 1 0.000000090 0.000000659 -0.000000516 48 1 -0.000000296 0.000005230 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006356 RMS 0.000001917 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 0.000000042 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 4.68D-11 DEPred=-1.29D-11 R=-3.64D+00 Trust test=-3.64D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.29475993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 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1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92978 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 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-0.00000 -3.13887 D102 0.00939 -0.00000 0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.361209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573147 2.602393 2 9 0 -3.555968 -0.942282 1.735038 3 9 0 -6.925336 -0.954862 -1.503817 4 8 0 -0.782271 0.312694 -1.216024 5 7 0 -2.180290 1.986193 0.808056 6 7 0 1.562388 -1.045275 0.237840 7 7 0 -1.971444 2.726878 -0.301211 8 7 0 -3.793195 3.458419 0.801938 9 7 0 8.655588 0.780379 -1.744310 10 6 0 -1.502349 -0.185896 -0.116563 11 6 0 -0.864619 -1.548204 0.272390 12 6 0 -1.373809 0.812792 1.053186 13 6 0 -2.968284 -0.396081 -0.486351 14 6 0 -0.773467 -2.475642 -0.936043 15 6 0 0.490713 -1.367158 0.889010 16 6 0 -3.929218 -0.766709 0.446875 17 6 0 -3.407847 -0.222465 -1.795839 18 6 0 2.654878 -0.936535 1.066529 19 6 0 -5.260993 -0.960873 0.140615 20 6 0 -4.735422 -0.407283 -2.156525 21 6 0 -3.275435 2.425729 1.441472 22 6 0 2.395062 -1.185958 2.386776 23 6 0 -5.638974 -0.773572 -1.176855 24 6 0 3.951082 -0.572953 0.484809 25 6 0 -2.963689 3.596885 -0.256557 26 6 0 5.120253 -0.544657 1.252211 27 6 0 4.025850 -0.245128 -0.872705 28 6 0 6.330431 -0.196250 0.684973 29 6 0 5.231519 0.103978 -1.451139 30 6 0 6.392606 0.130794 -0.673656 31 6 0 7.641075 0.489358 -1.264469 32 1 0 -1.520552 -1.988214 1.024419 33 1 0 -0.330061 1.111112 1.134391 34 1 0 -1.696964 0.379130 1.994469 35 1 0 -0.096414 -2.052492 -1.673596 36 1 0 -1.753599 -2.609433 -1.390738 37 1 0 -0.395696 -3.450296 -0.632519 38 1 0 -1.018349 1.250875 -1.305906 39 1 0 -2.679190 0.058524 -2.541327 40 1 0 -5.972365 -1.243671 0.900829 41 1 0 -5.069642 -0.271731 -3.174084 42 1 0 -3.644195 1.973884 2.347050 43 1 0 3.069484 -1.163945 3.225227 44 1 0 -3.084427 4.355395 -1.011552 45 1 0 5.089821 -0.802456 2.301324 46 1 0 3.122197 -0.267680 -1.463149 47 1 0 7.229048 -0.178159 1.284239 48 1 0 5.281164 0.356804 -2.500344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523456 4.239944 6.279074 0.000000 5 N 4.942801 3.365673 6.042352 2.975224 0.000000 6 N 2.557727 5.333833 8.665044 3.074935 4.850009 7 N 5.855480 4.485506 6.288284 2.842410 1.350076 8 N 7.009342 4.504789 5.882504 4.799314 2.183792 9 N 9.330047 12.813879 15.679096 9.464195 11.197536 10 C 3.789005 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122472 6.343441 2.384345 3.809185 12 C 3.545635 2.882191 6.362571 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823412 14 C 3.953883 4.150683 6.362439 2.802371 4.992896 15 C 1.743993 4.155949 7.803422 2.978853 4.287864 16 C 5.207840 1.352592 3.580129 3.719357 3.281413 17 C 6.196306 3.606545 3.604776 2.741574 3.628407 18 C 2.534033 6.246722 9.919047 4.310988 5.655793 19 C 6.517455 2.334446 2.339707 4.849886 4.315253 20 C 7.349437 4.101414 2.349807 4.126780 4.587610 21 C 5.786415 3.392401 5.781427 4.212252 1.339309 22 C 1.710950 5.991568 10.102471 5.032054 5.786946 23 C 7.459578 3.584201 1.339588 4.976854 4.849605 24 C 3.972344 7.619401 11.063315 5.107038 6.651875 25 C 6.974145 4.992122 6.161875 4.057718 2.083613 26 C 4.695259 8.698738 12.363663 6.455001 7.739536 27 C 4.961884 8.048000 10.992292 4.852531 6.805874 28 C 6.066075 9.969959 13.456658 7.379928 8.786955 29 C 6.276553 9.405653 12.202993 6.022002 7.973808 30 C 6.749782 10.292105 13.387882 7.197646 8.895647 31 C 8.172933 11.679915 14.639788 8.425338 10.148650 32 H 2.789930 2.396219 6.055698 3.295273 4.034598 33 H 3.242017 3.870875 7.397704 2.523176 2.072585 34 H 3.183076 2.295502 6.430662 3.338914 2.055196 35 H 4.383792 4.981953 6.918655 2.504771 5.178042 36 H 4.821775 3.974719 5.431137 3.084287 5.112391 37 H 3.909456 4.677903 7.044327 3.827534 5.900462 38 H 5.133274 4.527338 6.308481 0.971594 2.521832 39 H 6.389695 4.478577 4.486996 2.327946 3.896560 40 H 6.934937 2.574046 2.602669 5.817252 4.982014 41 H 8.297133 5.180765 2.588447 4.749431 5.413318 42 H 5.647103 2.981002 5.845735 4.862681 2.124070 43 H 2.443399 6.794587 11.059114 6.061452 6.582266 44 H 7.928028 5.985941 6.572194 4.656733 3.121146 45 H 4.425354 8.665442 12.604218 6.935183 7.928488 46 H 4.888334 7.435144 10.071086 3.955095 6.193116 47 H 6.764522 10.821445 14.447252 8.406752 9.666790 48 H 7.096623 9.885392 12.317149 6.198118 8.323084 6 7 8 9 10 6 N 0.000000 7 N 5.196891 0.000000 8 N 7.020238 2.251859 0.000000 9 N 7.587846 10.899779 12.985664 0.000000 10 C 3.202616 2.956078 4.401437 10.332808 0.000000 11 C 2.478809 4.453134 5.824366 10.006184 1.553662 12 C 3.569097 2.419770 3.593870 10.412292 1.543442 13 C 4.633885 3.283419 4.146967 11.750783 1.526396 14 C 2.979960 5.376278 6.881309 10.008098 2.538848 15 C 1.294650 4.923411 6.453344 8.843724 2.525639 16 C 5.502638 4.074022 4.242201 12.867482 2.558221 17 C 5.432872 3.604967 4.521708 12.105156 2.540123 18 C 1.375531 6.057570 7.807898 6.845227 4.386992 19 C 6.824595 4.961436 4.703394 14.151187 3.846313 20 C 6.767749 4.572169 4.958219 13.449892 3.829258 21 C 6.074630 2.197278 1.320427 12.458157 3.520212 22 C 2.308910 6.449955 7.897877 7.754130 4.738844 23 C 7.344031 5.144966 5.023172 14.389971 4.310597 24 C 2.447436 6.825175 8.736496 5.378926 5.500125 25 C 6.502265 1.320401 1.351911 12.047975 4.057653 26 C 3.733360 7.962928 9.781459 4.820109 6.772084 27 C 2.818189 6.717659 8.812386 4.821393 5.579986 28 C 4.863641 8.856543 10.763740 3.501652 7.873691 29 C 4.199519 7.751426 9.888078 3.502529 6.870961 30 C 5.054204 8.765597 10.816701 2.586377 7.920920 31 C 6.446897 9.916395 11.992827 1.159385 9.239907 32 H 3.318487 4.918606 5.905947 10.903430 2.133194 33 H 3.005857 2.713999 4.196864 9.441302 2.149738 34 H 3.967122 3.295058 3.911308 11.014300 2.193989 35 H 2.723912 5.314278 7.082696 9.199331 2.808057 36 H 4.011810 5.450755 6.766579 10.952945 2.749577 37 H 3.221140 6.383590 7.831412 10.052881 3.485283 38 H 3.783604 2.023953 4.125049 9.695288 1.926942 39 H 5.189713 3.555156 4.896704 11.385670 2.706322 40 H 7.566466 5.763465 5.183455 15.002351 4.704786 41 H 7.498227 5.181108 5.599292 13.839549 4.699083 42 H 6.377507 3.221550 2.147886 13.017232 3.914275 43 H 3.348119 7.279095 8.621772 7.725363 5.746808 44 H 7.233333 2.096517 2.143750 12.294130 4.891554 45 H 4.093863 8.312090 9.965500 5.620250 7.048619 46 H 2.435369 6.021848 8.175395 5.638785 4.817303 47 H 5.827339 9.777624 11.616676 3.482228 8.843054 48 H 4.826258 7.940639 10.142439 3.483926 7.210616 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056799 0.000000 15 C 1.499975 2.873252 3.846982 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845995 4.482389 17 C 3.535981 3.650481 1.392163 3.571556 4.870062 18 C 3.659461 4.392111 5.858624 4.258249 2.213720 19 C 4.437389 4.369081 2.443070 4.857119 5.814403 20 C 4.710036 4.805338 2.431539 4.633009 6.124470 21 C 4.792800 2.523592 3.431247 5.994653 5.373554 22 C 3.902226 4.469658 6.135490 4.769065 2.429543 23 C 5.049240 5.067668 2.784220 5.160251 6.495630 24 C 4.918050 5.531528 6.989424 5.287760 3.573275 25 C 5.581919 3.463282 3.999576 6.491098 6.155237 26 C 6.147020 6.637403 8.274606 6.576708 4.716043 27 C 5.189021 5.829628 7.006422 5.292697 4.106066 28 C 7.332582 7.778757 9.374328 7.634702 5.959443 29 C 6.546996 7.099607 8.271496 6.555884 5.487785 30 C 7.508752 7.985255 9.377576 7.629872 6.286344 31 C 8.880340 9.313660 10.674642 8.927688 7.694921 32 H 1.090598 2.804994 2.629304 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165105 2.622157 34 H 2.715322 1.085590 2.893385 4.194100 3.009568 35 H 2.152047 4.156552 3.521489 1.086941 2.716864 36 H 2.163905 4.222395 2.681846 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217063 2.425610 2.680742 3.752825 3.734839 39 H 3.713657 3.897879 2.124422 3.553972 4.883448 40 H 5.155263 5.039739 3.415726 5.649814 6.464269 41 H 5.584781 5.718844 3.413953 5.321952 6.973252 42 H 4.943214 2.859524 3.755230 6.230414 5.512342 43 H 4.933971 5.326172 7.128819 5.814205 3.485580 44 H 6.436500 4.442904 4.781825 7.211748 7.010091 45 H 6.334672 6.778302 8.536353 6.903494 4.844101 46 H 4.532829 5.264354 6.169649 4.508784 3.696784 47 H 8.270932 8.662824 10.352200 8.616746 6.853837 48 H 7.006266 7.558052 8.525045 6.865008 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742379 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407098 4.184572 6.827446 4.135667 4.806568 22 C 6.628386 7.217779 1.368491 7.981921 8.490684 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882773 7.712200 1.466539 9.226661 9.080718 25 C 4.524159 4.141751 7.339669 5.119424 4.773078 26 C 9.087948 9.062169 2.503222 10.448882 10.429415 27 C 8.080621 7.490830 2.473507 9.369341 8.856318 28 C 10.278254 10.049336 3.768727 11.629362 11.426799 29 C 9.395725 8.652400 3.749720 10.665851 10.004942 30 C 10.421188 9.870814 4.258879 11.732908 11.239281 31 C 11.763422 11.084571 5.685850 13.059127 12.440957 32 H 2.761757 3.825389 4.306044 3.978370 4.790943 33 H 4.117380 4.453924 3.620404 5.440110 5.704634 34 H 2.948042 4.201841 4.640105 4.234936 5.203982 35 H 4.565087 3.785436 4.040204 5.581744 4.945738 36 H 3.392015 2.932278 5.317087 4.167085 3.785124 37 H 4.566455 4.565661 4.302530 5.519608 5.515047 38 H 3.951714 2.849643 4.889356 4.998427 4.158085 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634298 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347051 4.695034 7.056103 4.011881 5.209887 43 H 7.540482 8.249442 2.209884 8.885545 9.510644 44 H 5.392275 4.655804 8.078525 5.858979 5.169125 45 H 9.207786 9.451639 2.733431 10.575117 10.796480 46 H 7.322545 6.538669 2.658011 8.563319 7.889387 47 H 11.205109 11.073950 4.641720 12.566687 12.451502 48 H 9.735477 8.736749 4.614400 10.947511 10.051568 21 22 23 24 25 21 C 0.000000 22 C 6.789140 0.000000 23 C 4.762087 8.798594 0.000000 24 C 7.882249 2.532677 9.735016 0.000000 25 C 2.086167 7.653692 5.206245 8.108713 0.000000 26 C 8.907671 3.020790 11.032395 1.398810 9.207545 27 C 8.111575 3.764153 9.684037 1.398536 7.999647 28 C 9.985977 4.400317 12.127092 2.417286 10.082411 29 C 9.280409 4.943583 10.909305 2.417778 8.988262 30 C 10.159307 5.203887 12.076010 2.792551 9.986392 31 C 11.412355 6.607491 13.340254 4.219542 11.096560 32 H 4.768274 4.222756 4.825179 5.677405 5.909050 33 H 3.240022 3.777736 6.089207 4.646097 3.879407 34 H 2.643094 4.398645 5.188975 5.923340 4.126216 35 H 6.313817 4.841999 5.709847 4.819748 6.491897 36 H 5.974132 5.788547 4.302589 6.341002 6.424100 37 H 6.864547 4.693794 5.912116 5.331229 7.509907 38 H 3.744704 5.587971 5.046307 5.588224 3.223235 39 H 4.671387 7.182128 3.363702 7.315515 4.221506 40 H 4.585872 8.498541 2.156133 9.954784 5.815725 41 H 5.639044 9.353115 2.136565 9.739183 5.283293 42 H 1.077135 6.816070 4.893420 8.224510 3.142609 43 H 7.505035 1.076257 9.765652 2.938771 8.437269 44 H 3.126886 8.501766 5.732307 8.719295 1.077002 45 H 9.007665 2.723252 11.278546 2.156183 9.526593 46 H 7.524691 4.024162 8.780433 2.138874 7.309496 47 H 10.823545 5.059513 13.114781 3.397059 10.978019 48 H 9.645400 5.881636 11.057974 3.397750 9.138397 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697489 4.984153 6.802450 6.215341 7.030243 34 H 6.919450 6.431250 8.153828 7.742855 8.521837 35 H 6.168268 4.571766 7.093153 5.752106 6.919104 36 H 7.648419 6.265806 8.688128 7.493872 8.624599 37 H 6.513113 5.466339 7.587186 6.705860 7.675086 38 H 6.888420 5.279169 7.749989 6.355888 7.521740 39 H 8.694025 6.916217 9.573254 7.985605 9.262338 40 H 11.120174 10.203274 12.349189 11.527139 12.540362 41 H 11.113080 9.382165 12.035766 10.451010 11.738709 42 H 9.184622 8.609322 10.342396 9.833671 10.642323 43 H 2.912381 4.307192 4.245362 5.305697 5.284011 44 H 9.820994 8.469954 10.594113 9.350013 10.381502 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347463 3.321924 0.000000 34 H 9.890997 2.564456 1.773120 0.000000 35 H 8.154577 3.051489 4.236481 4.682867 0.000000 36 H 9.893349 2.504637 4.716480 4.516010 1.771004 37 H 8.972733 2.479603 4.892108 4.822745 1.768408 38 H 8.692943 4.021730 2.539354 3.480364 3.449259 39 H 10.407875 4.271548 4.487455 4.651989 3.446748 40 H 13.893080 4.515335 6.118427 4.701977 6.465961 41 H 12.875877 5.759321 6.552773 6.205845 5.491409 42 H 11.941701 4.685876 3.632961 2.541508 6.705524 43 H 6.617419 5.156686 4.593952 5.158961 5.900075 44 H 11.403798 6.843409 4.766233 5.174157 7.101235 45 H 4.570839 6.836194 5.865032 6.895706 6.652790 46 H 4.586158 5.541060 4.535016 5.966389 3.686366 47 H 2.666694 8.938641 7.669733 8.971549 8.119378 48 H 2.667235 8.011642 6.728011 8.300489 5.950341 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930619 4.789797 0.000000 39 H 3.049355 4.601055 2.388799 0.000000 40 H 4.991450 6.190282 5.969482 4.938538 0.000000 41 H 4.431852 6.197467 4.713957 2.494737 4.285381 42 H 6.209042 6.989443 4.556523 5.338172 4.226653 43 H 6.830717 5.667193 6.562994 8.233761 9.336178 44 H 7.100966 8.264488 3.740771 4.579032 6.583838 45 H 7.983037 6.760872 7.384985 9.195112 11.159212 46 H 5.409476 4.816073 4.413032 5.909735 9.447328 47 H 9.682693 8.515725 8.761880 10.623754 13.249892 48 H 7.714770 7.085867 6.473786 7.966045 11.864713 41 42 43 44 45 41 H 0.000000 42 H 6.128426 0.000000 43 H 10.391949 7.462618 0.000000 44 H 5.479773 4.155134 9.288920 0.000000 45 H 11.553200 9.164780 2.250785 10.217480 0.000000 46 H 8.368604 8.082468 4.773566 7.752351 4.281213 47 H 13.082170 11.135003 4.694804 11.497458 2.449592 48 H 10.391735 10.284659 6.323477 9.390865 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897531 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1207854523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0809628669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3352 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 3324 2786. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000583 -0.000003284 -0.000002132 2 9 0.000000307 -0.000003602 -0.000000960 3 9 0.000000221 -0.000000247 -0.000000775 4 8 -0.000000265 0.000001523 0.000000627 5 7 -0.000000467 -0.000001848 0.000002906 6 7 0.000000392 0.000000264 -0.000001364 7 7 -0.000001142 -0.000000406 0.000004003 8 7 -0.000000991 -0.000002175 0.000005177 9 7 -0.000000412 0.000005374 0.000000746 10 6 0.000000031 -0.000000295 -0.000000051 11 6 0.000000511 -0.000000690 -0.000001915 12 6 -0.000000214 -0.000001792 0.000001431 13 6 0.000000051 -0.000000293 -0.000000338 14 6 0.000000728 0.000000966 -0.000003274 15 6 0.000000463 -0.000001161 -0.000001734 16 6 0.000000265 -0.000001955 -0.000000613 17 6 -0.000000048 0.000001335 0.000000048 18 6 0.000000307 -0.000000564 -0.000001262 19 6 0.000000349 -0.000001963 -0.000000821 20 6 0.000000014 0.000001381 -0.000000151 21 6 -0.000000860 -0.000003298 0.000003674 22 6 0.000000588 -0.000002579 -0.000001708 23 6 0.000000108 -0.000000254 -0.000000751 24 6 0.000000207 0.000000650 -0.000000811 25 6 -0.000001291 -0.000000674 0.000005281 26 6 0.000000236 -0.000000024 -0.000000925 27 6 0.000000008 0.000002588 -0.000000493 28 6 0.000000010 0.000001139 -0.000000393 29 6 -0.000000226 0.000003776 -0.000000026 30 6 -0.000000125 0.000003112 -0.000000034 31 6 -0.000000209 0.000004282 0.000000343 32 1 0.000000703 -0.000001946 -0.000002534 33 1 -0.000000345 -0.000001682 0.000001726 34 1 -0.000000050 -0.000003389 0.000000744 35 1 0.000000580 0.000002305 -0.000002729 36 1 0.000000789 0.000001340 -0.000003368 37 1 0.000001091 0.000000751 -0.000004630 38 1 -0.000000546 0.000001401 0.000001934 39 1 -0.000000201 0.000002621 0.000000391 40 1 0.000000410 -0.000003271 -0.000001230 41 1 -0.000000125 0.000002689 0.000000055 42 1 -0.000000607 -0.000004530 0.000003119 43 1 0.000000550 -0.000003451 -0.000001668 44 1 -0.000001551 0.000000361 0.000006364 45 1 0.000000369 -0.000001490 -0.000001271 46 1 -0.000000011 0.000003093 -0.000000408 47 1 0.000000109 0.000000647 -0.000000515 48 1 -0.000000295 0.000005266 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006364 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000045 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -1.18D-11 DEPred=-1.36D-11 R= 8.69D-01 Trust test= 8.69D-01 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.54009275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88989 0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92432 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A79 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A80 2.09160 0.00000 0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 -0.00000 0.00000 -0.00000 -0.00000 0.00555 D2 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13680 0.00000 0.00000 -0.00000 -0.00000 3.13680 D5 -2.88293 -0.00000 0.00000 -0.00001 -0.00001 -2.88294 D6 -0.80603 0.00000 0.00000 -0.00001 -0.00001 -0.80604 D7 1.31714 -0.00000 0.00000 -0.00001 -0.00001 1.31713 D8 3.02620 0.00000 0.00000 0.00001 0.00001 3.02621 D9 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D10 -1.01322 0.00000 0.00000 0.00001 0.00001 -1.01321 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0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.357009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573181 2.602389 2 9 0 -3.555965 -0.942251 1.735048 3 9 0 -6.925345 -0.954851 -1.503794 4 8 0 -0.782273 0.312671 -1.216043 5 7 0 -2.180271 1.986193 0.808033 6 7 0 1.562382 -1.045279 0.237842 7 7 0 -1.971438 2.726860 -0.301248 8 7 0 -3.793156 3.458440 0.801930 9 7 0 8.655571 0.780437 -1.744289 10 6 0 -1.502347 -0.185907 -0.116573 11 6 0 -0.864624 -1.548215 0.272388 12 6 0 -1.373793 0.812790 1.053167 13 6 0 -2.968285 -0.396086 -0.486351 14 6 0 -0.773473 -2.475661 -0.936039 15 6 0 0.490709 -1.367173 0.889009 16 6 0 -3.929218 -0.766692 0.446884 17 6 0 -3.407852 -0.222487 -1.795840 18 6 0 2.654873 -0.936548 1.066531 19 6 0 -5.260996 -0.960850 0.140632 20 6 0 -4.735430 -0.407300 -2.156518 21 6 0 -3.275397 2.425750 1.441465 22 6 0 2.395059 -1.185989 2.386775 23 6 0 -5.638981 -0.773567 -1.176839 24 6 0 3.951075 -0.572954 0.484814 25 6 0 -2.963670 3.596881 -0.256584 26 6 0 5.120252 -0.544694 1.252209 27 6 0 4.025834 -0.245080 -0.872688 28 6 0 6.330428 -0.196272 0.684974 29 6 0 5.231501 0.104041 -1.451118 30 6 0 6.392594 0.130822 -0.673642 31 6 0 7.641061 0.489402 -1.264452 32 1 0 -1.520559 -1.988217 1.024419 33 1 0 -0.330043 1.111104 1.134362 34 1 0 -1.696944 0.379137 1.994456 35 1 0 -0.096417 -2.052518 -1.673593 36 1 0 -1.753606 -2.609449 -1.390735 37 1 0 -0.395709 -3.450315 -0.632509 38 1 0 -1.018353 1.250850 -1.305934 39 1 0 -2.679195 0.058485 -2.541335 40 1 0 -5.972368 -1.243631 0.900853 41 1 0 -5.069652 -0.271761 -3.174078 42 1 0 -3.644146 1.973920 2.347056 43 1 0 3.069483 -1.163984 3.225225 44 1 0 -3.084414 4.355384 -1.011586 45 1 0 5.089826 -0.802532 2.301312 46 1 0 3.122177 -0.267606 -1.463126 47 1 0 7.229049 -0.178208 1.284234 48 1 0 5.281140 0.356905 -2.500314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720032 4.673647 0.000000 4 O 4.523472 4.239945 6.279072 0.000000 5 N 4.942819 3.365661 6.042352 2.975224 0.000000 6 N 2.557727 5.333828 8.665044 3.074934 4.849989 7 N 5.855504 4.485488 6.288268 2.842406 1.350076 8 N 7.009355 4.504780 5.882526 4.799322 2.183792 9 N 9.330047 12.813861 15.679095 9.464182 11.197484 10 C 3.789015 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122480 6.343442 2.384346 3.809184 12 C 3.545652 2.882187 6.362573 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411106 2.823411 14 C 3.953875 4.150700 6.362447 2.802369 4.992895 15 C 1.743993 4.155949 7.803421 2.978859 4.287861 16 C 5.207841 1.352592 3.580129 3.719357 3.281406 17 C 6.196308 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246715 9.919047 4.310994 5.655780 19 C 6.517453 2.334446 2.339708 4.849885 4.315247 20 C 7.349437 4.101414 2.349807 4.126778 4.587615 21 C 5.786425 3.392395 5.781448 4.212259 1.339309 22 C 1.710950 5.991564 10.102470 5.032069 5.786951 23 C 7.459576 3.584201 1.339588 4.976852 4.849605 24 C 3.972344 7.619391 11.063315 5.107038 6.651850 25 C 6.974166 4.992107 6.161872 4.057720 2.083613 26 C 4.695259 8.698731 12.363665 6.455010 7.739529 27 C 4.961883 8.047982 10.992289 4.852512 6.805817 28 C 6.066075 9.969950 13.456659 7.379932 8.786938 29 C 6.276552 9.405634 12.202989 6.021982 7.973746 30 C 6.749781 10.292089 13.387881 7.197638 8.895604 31 C 8.172932 11.679898 14.639787 8.425327 10.148603 32 H 2.789927 2.396229 6.055693 3.295273 4.034598 33 H 3.242043 3.870873 7.397705 2.523175 2.072586 34 H 3.183085 2.295499 6.430665 3.338914 2.055196 35 H 4.383785 4.981967 6.918668 2.504769 5.178040 36 H 4.821768 3.974741 5.431148 3.084280 5.112392 37 H 3.909441 4.677919 7.044333 3.827533 5.900461 38 H 5.133298 4.527332 6.308472 0.971594 2.521833 39 H 6.389699 4.478577 4.486996 2.327944 3.896569 40 H 6.934934 2.574046 2.602669 5.817251 4.982005 41 H 8.297133 5.180765 2.588447 4.749430 5.413326 42 H 5.647106 2.981004 5.845769 4.862689 2.124070 43 H 2.443400 6.794582 11.059111 6.061468 6.582275 44 H 7.928050 5.985924 6.572185 4.656735 3.121146 45 H 4.425355 8.665441 12.604220 6.935201 7.928504 46 H 4.888332 7.435122 10.071081 3.955061 6.193039 47 H 6.764523 10.821438 14.447255 8.406761 9.666783 48 H 7.096622 9.885369 12.317144 6.198088 8.323004 6 7 8 9 10 6 N 0.000000 7 N 5.196878 0.000000 8 N 7.020219 2.251859 0.000000 9 N 7.587846 10.899736 12.985597 0.000000 10 C 3.202608 2.956072 4.401444 10.332792 0.000000 11 C 2.478809 4.453129 5.824372 10.006184 1.553662 12 C 3.569076 2.419770 3.593870 10.412250 1.543442 13 C 4.633881 3.283407 4.146981 11.750772 1.526396 14 C 2.979968 5.376272 6.881320 10.008112 2.538849 15 C 1.294650 4.923412 6.453341 8.843724 2.525640 16 C 5.502635 4.074005 4.242206 12.867469 2.558222 17 C 5.432870 3.604960 4.521735 12.105151 2.540123 18 C 1.375530 6.057568 7.807881 6.845226 4.386990 19 C 6.824593 4.961417 4.703402 14.151178 3.846314 20 C 6.767748 4.572159 4.958250 13.449890 3.829258 21 C 6.074608 2.197277 1.320427 12.458093 3.520219 22 C 2.308910 6.449973 7.897877 7.754129 4.738849 23 C 7.344030 5.144951 5.023194 14.389967 4.310597 24 C 2.447435 6.825161 8.736464 5.378926 5.500117 25 C 6.502251 1.320401 1.351911 12.047921 4.057654 26 C 3.733358 7.962937 9.781445 4.820109 6.772084 27 C 2.818189 6.717607 8.812322 4.821393 5.579965 28 C 4.863640 8.856540 10.763714 3.501652 7.873687 29 C 4.199519 7.751369 9.888006 3.502529 6.870939 30 C 5.054203 8.765565 10.816647 2.586377 7.920906 31 C 6.446896 9.916356 11.992766 1.159385 9.239891 32 H 3.318489 4.918602 5.905952 10.903431 2.133194 33 H 3.005830 2.714004 4.196861 9.441252 2.149738 34 H 3.967098 3.295058 3.911307 11.014255 2.193988 35 H 2.723918 5.314272 7.082708 9.199344 2.808058 36 H 4.011816 5.450745 6.766596 10.952958 2.749577 37 H 3.221154 6.383584 7.831421 10.052909 3.485284 38 H 3.783603 2.023949 4.125055 9.695269 1.926941 39 H 5.189711 3.555156 4.896736 11.385667 2.706321 40 H 7.566465 5.763444 5.183456 15.002340 4.704787 41 H 7.498227 5.181102 5.599329 13.839551 4.699082 42 H 6.377483 3.221550 2.147887 13.017163 3.914284 43 H 3.348119 7.279118 8.621773 7.725362 5.746815 44 H 7.233322 2.096517 2.143750 12.294077 4.891554 45 H 4.093861 8.312122 9.965510 5.620250 7.048627 46 H 2.435370 6.021769 8.175312 5.638785 4.817272 47 H 5.827338 9.777635 11.616662 3.482228 8.843054 48 H 4.826259 7.940558 10.142346 3.483926 7.210587 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056804 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167486 3.064725 1.389845 3.846008 4.482389 17 C 3.535977 3.650484 1.392163 3.571554 4.870061 18 C 3.659461 4.392096 5.858622 4.258252 2.213720 19 C 4.437392 4.369080 2.443070 4.857132 5.814402 20 C 4.710033 4.805341 2.431540 4.633010 6.124469 21 C 4.792804 2.523592 3.431261 5.994662 5.373549 22 C 3.902226 4.469661 6.135492 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160259 6.495629 24 C 4.918050 5.531503 6.989420 5.287767 3.573274 25 C 5.581920 3.463282 3.999575 6.491101 6.155238 26 C 6.147019 6.637394 8.274606 6.576706 4.716042 27 C 5.189021 5.829578 7.006409 5.292718 4.106066 28 C 7.332581 7.778739 9.374326 7.634704 5.959442 29 C 6.546997 7.099555 8.271481 6.555905 5.487784 30 C 7.508752 7.985219 9.377568 7.629884 6.286344 31 C 8.880340 9.313621 10.674632 8.927701 7.694920 32 H 1.090598 2.804997 2.629300 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165102 2.622154 34 H 2.715320 1.085590 2.893386 4.194099 3.009558 35 H 2.152047 4.156549 3.521496 1.086941 2.716863 36 H 2.163905 4.222396 2.681852 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217064 2.425612 2.680737 3.752821 3.734847 39 H 3.713650 3.897884 2.124422 3.553962 4.883447 40 H 5.155268 5.039738 3.415726 5.649830 6.464268 41 H 5.584777 5.718848 3.413953 5.321949 6.973250 42 H 4.943220 2.859524 3.755252 6.230429 5.512334 43 H 4.933971 5.326178 7.128822 5.814200 3.485580 44 H 6.436500 4.442905 4.781822 7.211749 7.010094 45 H 6.334670 6.778311 8.536359 6.903483 4.844099 46 H 4.532830 5.264288 6.169629 4.508816 3.696784 47 H 8.270931 8.662815 10.352201 8.616744 6.853836 48 H 7.006267 7.557989 8.525025 6.865037 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615366 6.742379 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407105 4.184597 6.827425 4.135678 4.806595 22 C 6.628384 7.217782 1.368491 7.981919 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882766 7.712199 1.466539 9.226656 9.080718 25 C 4.524149 4.141761 7.339663 5.119414 4.773086 26 C 9.087945 9.062173 2.503222 10.448880 10.429418 27 C 8.080608 7.490822 2.473507 9.369331 8.856313 28 C 10.278249 10.049339 3.768726 11.629359 11.426802 29 C 9.395711 8.652391 3.749720 10.665841 10.004938 30 C 10.421177 9.870810 4.258878 11.732901 11.239280 31 C 11.763410 11.084567 5.685850 13.059118 12.440956 32 H 2.761758 3.825381 4.306044 3.978370 4.790934 33 H 4.117379 4.453926 3.620388 5.440109 5.704636 34 H 2.948042 4.201845 4.640085 4.234937 5.203985 35 H 4.565100 3.785440 4.040206 5.581758 4.945745 36 H 3.392033 2.932273 5.317089 4.167103 3.785123 37 H 4.566466 4.565656 4.302536 5.519620 5.515045 38 H 3.951707 2.849637 4.889365 4.998419 4.158078 39 H 3.342594 1.079652 6.516063 3.859752 2.143161 40 H 2.146629 3.858968 8.634294 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347070 4.695064 7.056076 4.011906 5.209923 43 H 7.540480 8.249447 2.209884 8.885542 9.510646 44 H 5.392262 4.655810 8.078523 5.858964 5.169128 45 H 9.207787 9.451647 2.733430 10.575118 10.796486 46 H 7.322527 6.538655 2.658011 8.563306 7.889379 47 H 11.205106 11.073955 4.641720 12.566686 12.451507 48 H 9.735459 8.736736 4.614400 10.947498 10.051561 21 22 23 24 25 21 C 0.000000 22 C 6.789134 0.000000 23 C 4.762108 8.798593 0.000000 24 C 7.882215 2.532677 9.735015 0.000000 25 C 2.086167 7.653704 5.206244 8.108693 0.000000 26 C 8.907653 3.020790 11.032396 1.398810 9.207546 27 C 8.111512 3.764152 9.684031 1.398536 7.999589 28 C 9.985947 4.400317 12.127092 2.417286 10.082400 29 C 9.280339 4.943582 10.909299 2.417778 8.988197 30 C 10.159254 5.203886 12.076006 2.792551 9.986350 31 C 11.412296 6.607490 13.340251 4.219541 11.096511 32 H 4.768280 4.222754 4.825175 5.677405 5.909050 33 H 3.240018 3.777745 6.089208 4.646067 3.879408 34 H 2.643092 4.398639 5.188978 5.923312 4.126215 35 H 6.313825 4.841995 5.709859 4.819754 6.491900 36 H 5.974147 5.788544 4.302599 6.341008 6.424102 37 H 6.864555 4.693787 5.912121 5.331243 7.509909 38 H 3.744709 5.587993 5.046299 5.588225 3.223237 39 H 4.671413 7.182134 3.363702 7.315517 4.221524 40 H 4.585877 8.498537 2.156133 9.954779 5.815710 41 H 5.639074 9.353118 2.136565 9.739186 5.283306 42 H 1.077135 6.816054 4.893454 8.224469 3.142609 43 H 7.505031 1.076257 9.765651 2.938771 8.437285 44 H 3.126887 8.501782 5.732299 8.719279 1.077002 45 H 9.007669 2.723254 11.278549 2.156183 9.526619 46 H 7.524611 4.024160 8.780424 2.138874 7.309415 47 H 10.823526 5.059514 13.114783 3.397059 10.978022 48 H 9.645314 5.881634 11.057965 3.397750 9.138308 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115556 8.060043 7.489737 8.366107 33 H 5.697480 4.984091 6.802430 6.215277 7.030199 34 H 6.919434 6.431202 8.153805 7.742804 8.521798 35 H 6.168265 4.571787 7.093153 5.752126 6.919115 36 H 7.648418 6.265823 8.688129 7.493890 8.624609 37 H 6.513112 5.466376 7.587192 6.705898 7.675109 38 H 6.888436 5.279142 7.749997 6.355858 7.521728 39 H 8.694032 6.916210 9.573259 7.985598 9.262337 40 H 11.120170 10.203264 12.349184 11.527128 12.540353 41 H 11.113085 9.382163 12.035772 10.451009 11.738712 42 H 9.184594 8.609257 10.342357 9.833600 10.642264 43 H 2.912382 4.307190 4.245362 5.305695 5.284010 44 H 9.821002 8.469899 10.594108 9.349949 10.381465 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347415 3.321929 0.000000 34 H 9.890955 2.564459 1.773120 0.000000 35 H 8.154589 3.051489 4.236473 4.682864 0.000000 36 H 9.893361 2.504637 4.716478 4.516013 1.771004 37 H 8.972759 2.479603 4.892106 4.822745 1.768409 38 H 8.692927 4.021730 2.539359 3.480365 3.449258 39 H 10.407873 4.271538 4.487457 4.651993 3.446746 40 H 13.893070 4.515338 6.118425 4.701977 6.465978 41 H 12.875880 5.759311 6.552776 6.205850 5.491413 42 H 11.941636 4.685885 3.632953 2.541506 6.705535 43 H 6.617418 5.156685 4.593965 5.158958 5.900071 44 H 11.403752 6.843408 4.766235 5.174156 7.101238 45 H 4.570839 6.836190 5.865046 6.895706 6.652778 46 H 4.586158 5.541064 4.534933 5.966329 3.686402 47 H 2.666694 8.938640 7.669724 8.971533 8.119374 48 H 2.667234 8.011645 6.727932 8.300429 5.950370 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930610 4.789796 0.000000 39 H 3.049339 4.601045 2.388796 0.000000 40 H 4.991472 6.190297 5.969473 4.938538 0.000000 41 H 4.431846 6.197461 4.713951 2.494737 4.285381 42 H 6.209066 6.989455 4.556529 5.338201 4.226672 43 H 6.830713 5.667184 6.563020 8.233769 9.336172 44 H 7.100964 8.264489 3.740773 4.579047 6.583818 45 H 7.983027 6.760855 7.385016 9.195122 11.159211 46 H 5.409503 4.816128 4.412982 5.909720 9.447316 47 H 9.682690 8.515723 8.761896 10.623762 13.249888 48 H 7.714795 7.085918 6.473739 7.966033 11.864700 41 42 43 44 45 41 H 0.000000 42 H 6.128464 0.000000 43 H 10.391952 7.462602 0.000000 44 H 5.479782 4.155135 9.288942 0.000000 45 H 11.553208 9.164772 2.250788 10.217514 0.000000 46 H 8.368599 8.082392 4.773563 7.752271 4.281213 47 H 13.082177 11.134973 4.694805 11.497468 2.449593 48 H 10.391731 10.284574 6.323475 9.390774 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212325577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814099837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3458 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1610 986. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 -0.000003444 -0.000002044 2 9 0.000000456 -0.000003617 -0.000000972 3 9 0.000000194 -0.000000254 -0.000000805 4 8 -0.000000150 0.000001313 0.000000614 5 7 -0.000000844 -0.000001878 0.000003112 6 7 0.000000276 0.000000134 -0.000001460 7 7 -0.000000801 -0.000000100 0.000004085 8 7 -0.000001335 -0.000002617 0.000005122 9 7 -0.000000375 0.000005298 0.000000720 10 6 0.000000029 -0.000000391 -0.000000014 11 6 0.000000490 -0.000000659 -0.000002006 12 6 -0.000000289 -0.000002055 0.000001266 13 6 0.000000093 -0.000000365 -0.000000148 14 6 0.000000767 0.000001103 -0.000003232 15 6 0.000000469 -0.000000987 -0.000001818 16 6 0.000000220 -0.000001946 -0.000000784 17 6 -0.000000073 0.000001346 -0.000000003 18 6 0.000000379 -0.000000628 -0.000001345 19 6 0.000000260 -0.000001980 -0.000000966 20 6 -0.000000054 0.000001405 -0.000000161 21 6 -0.000000673 -0.000002923 0.000003733 22 6 0.000000409 -0.000002430 -0.000001566 23 6 0.000000201 -0.000000291 -0.000000485 24 6 0.000000172 0.000000665 -0.000000946 25 6 -0.000001219 -0.000000608 0.000005313 26 6 0.000000208 -0.000000007 -0.000000879 27 6 -0.000000009 0.000002544 -0.000000369 28 6 0.000000139 0.000001224 -0.000000592 29 6 -0.000000076 0.000003775 -0.000000002 30 6 -0.000000103 0.000003063 -0.000000039 31 6 -0.000000347 0.000004369 0.000000433 32 1 0.000000686 -0.000001929 -0.000002534 33 1 -0.000000343 -0.000001697 0.000001680 34 1 -0.000000045 -0.000003299 0.000000778 35 1 0.000000548 0.000002268 -0.000002680 36 1 0.000000749 0.000001332 -0.000003394 37 1 0.000001096 0.000000733 -0.000004621 38 1 -0.000000518 0.000001528 0.000001935 39 1 -0.000000196 0.000002623 0.000000356 40 1 0.000000460 -0.000003265 -0.000001268 41 1 -0.000000116 0.000002698 0.000000043 42 1 -0.000000526 -0.000004453 0.000003052 43 1 0.000000530 -0.000003439 -0.000001636 44 1 -0.000001568 0.000000361 0.000006354 45 1 0.000000365 -0.000001472 -0.000001254 46 1 -0.000000042 0.000003067 -0.000000410 47 1 0.000000086 0.000000656 -0.000000517 48 1 -0.000000297 0.000005228 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006354 RMS 0.000001917 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 0.000000045 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -2.73D-12 DEPred=-1.36D-11 R= 2.01D-01 Trust test= 2.01D-01 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.82838596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 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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=-1.498527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573144 2.602394 2 9 0 -3.555968 -0.942284 1.735037 3 9 0 -6.925334 -0.954864 -1.503820 4 8 0 -0.782271 0.312696 -1.216023 5 7 0 -2.180292 1.986193 0.808058 6 7 0 1.562388 -1.045275 0.237840 7 7 0 -1.971445 2.726879 -0.301209 8 7 0 -3.793199 3.458417 0.801938 9 7 0 8.655589 0.780374 -1.744312 10 6 0 -1.502350 -0.185895 -0.116562 11 6 0 -0.864619 -1.548203 0.272391 12 6 0 -1.373810 0.812792 1.053188 13 6 0 -2.968284 -0.396081 -0.486351 14 6 0 -0.773466 -2.475640 -0.936042 15 6 0 0.490713 -1.367157 0.889011 16 6 0 -3.929218 -0.766710 0.446874 17 6 0 -3.407846 -0.222464 -1.795839 18 6 0 2.654878 -0.936534 1.066529 19 6 0 -5.260992 -0.960875 0.140613 20 6 0 -4.735421 -0.407282 -2.156526 21 6 0 -3.275439 2.425728 1.441472 22 6 0 2.395062 -1.185955 2.386776 23 6 0 -5.638973 -0.773573 -1.176856 24 6 0 3.951082 -0.572953 0.484809 25 6 0 -2.963691 3.596885 -0.256555 26 6 0 5.120254 -0.544657 1.252211 27 6 0 4.025850 -0.245129 -0.872706 28 6 0 6.330432 -0.196251 0.684972 29 6 0 5.231520 0.103975 -1.451140 30 6 0 6.392607 0.130792 -0.673657 31 6 0 7.641077 0.489354 -1.264471 32 1 0 -1.520552 -1.988213 1.024419 33 1 0 -0.330063 1.111113 1.134394 34 1 0 -1.696966 0.379130 1.994470 35 1 0 -0.096414 -2.052489 -1.673595 36 1 0 -1.753598 -2.609432 -1.390737 37 1 0 -0.395695 -3.450294 -0.632519 38 1 0 -1.018349 1.250877 -1.305903 39 1 0 -2.679189 0.058527 -2.541327 40 1 0 -5.972365 -1.243674 0.900827 41 1 0 -5.069640 -0.271729 -3.174085 42 1 0 -3.644200 1.973882 2.347049 43 1 0 3.069485 -1.163942 3.225227 44 1 0 -3.084429 4.355396 -1.011550 45 1 0 5.089821 -0.802454 2.301324 46 1 0 3.122198 -0.267682 -1.463149 47 1 0 7.229049 -0.178159 1.284238 48 1 0 5.281165 0.356799 -2.500346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720036 4.673647 0.000000 4 O 4.523454 4.239944 6.279074 0.000000 5 N 4.942800 3.365673 6.042352 2.975224 0.000000 6 N 2.557727 5.333834 8.665044 3.074935 4.850011 7 N 5.855479 4.485507 6.288285 2.842410 1.350076 8 N 7.009341 4.504789 5.882503 4.799314 2.183792 9 N 9.330047 12.813881 15.679096 9.464196 11.197541 10 C 3.789004 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122472 6.343441 2.384345 3.809185 12 C 3.545634 2.882191 6.362571 2.397776 1.444774 13 C 4.969484 2.361838 4.123801 2.411107 2.823412 14 C 3.953884 4.150683 6.362438 2.802372 4.992896 15 C 1.743993 4.155949 7.803422 2.978852 4.287865 16 C 5.207840 1.352592 3.580129 3.719357 3.281413 17 C 6.196306 3.606545 3.604776 2.741574 3.628406 18 C 2.534033 6.246723 9.919048 4.310987 5.655795 19 C 6.517455 2.334446 2.339707 4.849886 4.315253 20 C 7.349437 4.101414 2.349807 4.126780 4.587610 21 C 5.786414 3.392401 5.781426 4.212252 1.339309 22 C 1.710950 5.991569 10.102472 5.032053 5.786946 23 C 7.459579 3.584201 1.339588 4.976854 4.849605 24 C 3.972344 7.619402 11.063315 5.107038 6.651878 25 C 6.974144 4.992123 6.161875 4.057717 2.083613 26 C 4.695259 8.698739 12.363663 6.455000 7.739538 27 C 4.961884 8.048001 10.992292 4.852532 6.805878 28 C 6.066075 9.969961 13.456658 7.379928 8.786958 29 C 6.276553 9.405655 12.202992 6.022003 7.973812 30 C 6.749782 10.292107 13.387882 7.197647 8.895651 31 C 8.172933 11.679917 14.639788 8.425339 10.148655 32 H 2.789931 2.396219 6.055698 3.295273 4.034597 33 H 3.242015 3.870875 7.397704 2.523176 2.072585 34 H 3.183075 2.295502 6.430661 3.338914 2.055196 35 H 4.383793 4.981952 6.918653 2.504771 5.178042 36 H 4.821775 3.974718 5.431136 3.084288 5.112391 37 H 3.909457 4.677902 7.044327 3.827534 5.900462 38 H 5.133273 4.527338 6.308482 0.971594 2.521832 39 H 6.389695 4.478577 4.486996 2.327946 3.896559 40 H 6.934938 2.574046 2.602669 5.817252 4.982014 41 H 8.297133 5.180765 2.588447 4.749431 5.413317 42 H 5.647103 2.981001 5.845733 4.862680 2.124070 43 H 2.443399 6.794588 11.059114 6.061450 6.582265 44 H 7.928026 5.985942 6.572195 4.656733 3.121146 45 H 4.425354 8.665444 12.604218 6.935182 7.928490 46 H 4.888334 7.435146 10.071086 3.955096 6.193121 47 H 6.764522 10.821447 14.447252 8.406752 9.666792 48 H 7.096623 9.885394 12.317148 6.198119 8.323089 6 7 8 9 10 6 N 0.000000 7 N 5.196892 0.000000 8 N 7.020239 2.251859 0.000000 9 N 7.587846 10.899783 12.985670 0.000000 10 C 3.202616 2.956078 4.401437 10.332810 0.000000 11 C 2.478809 4.453134 5.824366 10.006184 1.553662 12 C 3.569099 2.419770 3.593870 10.412296 1.543442 13 C 4.633885 3.283419 4.146966 11.750784 1.526396 14 C 2.979960 5.376279 6.881308 10.008097 2.538848 15 C 1.294650 4.923411 6.453344 8.843724 2.525639 16 C 5.502639 4.074023 4.242201 12.867483 2.558221 17 C 5.432872 3.604967 4.521706 12.105156 2.540123 18 C 1.375531 6.057571 7.807900 6.845227 4.386993 19 C 6.824595 4.961437 4.703393 14.151188 3.846313 20 C 6.767749 4.572169 4.958218 13.449892 3.829258 21 C 6.074632 2.197278 1.320427 12.458163 3.520212 22 C 2.308910 6.449955 7.897878 7.754130 4.738844 23 C 7.344031 5.144967 5.023171 14.389971 4.310597 24 C 2.447436 6.825177 8.736499 5.378926 5.500126 25 C 6.502266 1.320401 1.351911 12.047980 4.057653 26 C 3.733360 7.962930 9.781461 4.820109 6.772084 27 C 2.818189 6.717663 8.812390 4.821393 5.579987 28 C 4.863641 8.856545 10.763744 3.501652 7.873692 29 C 4.199519 7.751430 9.888083 3.502529 6.870962 30 C 5.054204 8.765600 10.816706 2.586377 7.920921 31 C 6.446897 9.916398 11.992833 1.159385 9.239908 32 H 3.318487 4.918606 5.905946 10.903430 2.133194 33 H 3.005859 2.713998 4.196865 9.441307 2.149738 34 H 3.967124 3.295058 3.911308 11.014304 2.193989 35 H 2.723911 5.314278 7.082696 9.199329 2.808057 36 H 4.011810 5.450756 6.766578 10.952943 2.749578 37 H 3.221139 6.383590 7.831411 10.052879 3.485283 38 H 3.783604 2.023953 4.125048 9.695290 1.926942 39 H 5.189713 3.555156 4.896702 11.385670 2.706322 40 H 7.566467 5.763466 5.183455 15.002352 4.704786 41 H 7.498227 5.181108 5.599290 13.839548 4.699083 42 H 6.377510 3.221550 2.147886 13.017239 3.914274 43 H 3.348119 7.279094 8.621772 7.725363 5.746807 44 H 7.233334 2.096517 2.143750 12.294134 4.891554 45 H 4.093863 8.312090 9.965502 5.620250 7.048619 46 H 2.435369 6.021852 8.175399 5.638785 4.817305 47 H 5.827339 9.777626 11.616680 3.482228 8.843055 48 H 4.826258 7.940644 10.142445 3.483926 7.210618 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056798 0.000000 15 C 1.499975 2.873252 3.846982 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845994 4.482389 17 C 3.535981 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392112 5.858624 4.258249 2.213720 19 C 4.437389 4.369081 2.443070 4.857118 5.814403 20 C 4.710036 4.805337 2.431539 4.633009 6.124470 21 C 4.792799 2.523592 3.431246 5.994652 5.373555 22 C 3.902226 4.469659 6.135490 4.769065 2.429543 23 C 5.049240 5.067668 2.784220 5.160251 6.495630 24 C 4.918050 5.531530 6.989425 5.287759 3.573275 25 C 5.581919 3.463282 3.999576 6.491098 6.155237 26 C 6.147020 6.637405 8.274606 6.576707 4.716043 27 C 5.189021 5.829631 7.006423 5.292695 4.106066 28 C 7.332582 7.778759 9.374328 7.634701 5.959443 29 C 6.546996 7.099610 8.271496 6.555882 5.487785 30 C 7.508752 7.985259 9.377577 7.629871 6.286345 31 C 8.880340 9.313664 10.674642 8.927686 7.694921 32 H 1.090598 2.804994 2.629304 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165106 2.622157 34 H 2.715322 1.085590 2.893384 4.194100 3.009569 35 H 2.152047 4.156552 3.521488 1.086941 2.716864 36 H 2.163905 4.222395 2.681846 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217063 2.425609 2.680743 3.752825 3.734838 39 H 3.713657 3.897879 2.124422 3.553972 4.883448 40 H 5.155263 5.039739 3.415726 5.649812 6.464269 41 H 5.584781 5.718844 3.413953 5.321952 6.973252 42 H 4.943213 2.859524 3.755229 6.230413 5.512343 43 H 4.933971 5.326172 7.128819 5.814205 3.485580 44 H 6.436500 4.442904 4.781825 7.211748 7.010091 45 H 6.334672 6.778303 8.536353 6.903494 4.844101 46 H 4.532829 5.264358 6.169650 4.508782 3.696784 47 H 8.270932 8.662826 10.352201 8.616745 6.853837 48 H 7.006266 7.558057 8.525045 6.865006 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615371 6.742379 0.000000 19 C 1.380260 2.780153 7.969876 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407097 4.184571 6.827448 4.135666 4.806567 22 C 6.628386 7.217778 1.368491 7.981922 8.490684 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882773 7.712200 1.466539 9.226661 9.080718 25 C 4.524159 4.141750 7.339670 5.119425 4.773078 26 C 9.087949 9.062169 2.503222 10.448883 10.429414 27 C 8.080622 7.490830 2.473507 9.369341 8.856318 28 C 10.278255 10.049336 3.768727 11.629363 11.426799 29 C 9.395726 8.652400 3.749720 10.665852 10.004942 30 C 10.421189 9.870814 4.258879 11.732909 11.239281 31 C 11.763423 11.084571 5.685850 13.059127 12.440957 32 H 2.761757 3.825390 4.306044 3.978371 4.790943 33 H 4.117380 4.453923 3.620406 5.440110 5.704634 34 H 2.948042 4.201841 4.640108 4.234936 5.203981 35 H 4.565086 3.785435 4.040204 5.581742 4.945737 36 H 3.392014 2.932279 5.317086 4.167084 3.785124 37 H 4.566454 4.565661 4.302529 5.519607 5.515047 38 H 3.951714 2.849643 4.889356 4.998428 4.158086 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634299 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347050 4.695032 7.056106 4.011879 5.209884 43 H 7.540483 8.249442 2.209884 8.885546 9.510644 44 H 5.392276 4.655804 8.078526 5.858980 5.169125 45 H 9.207787 9.451639 2.733431 10.575118 10.796480 46 H 7.322546 6.538669 2.658011 8.563320 7.889387 47 H 11.205110 11.073950 4.641720 12.566688 12.451501 48 H 9.735478 8.736749 4.614400 10.947511 10.051568 21 22 23 24 25 21 C 0.000000 22 C 6.789141 0.000000 23 C 4.762086 8.798594 0.000000 24 C 7.882252 2.532677 9.735016 0.000000 25 C 2.086167 7.653692 5.206246 8.108715 0.000000 26 C 8.907674 3.020790 11.032395 1.398810 9.207546 27 C 8.111579 3.764153 9.684037 1.398536 7.999650 28 C 9.985981 4.400317 12.127092 2.417286 10.082414 29 C 9.280414 4.943583 10.909305 2.417778 8.988267 30 C 10.159312 5.203887 12.076010 2.792551 9.986396 31 C 11.412361 6.607491 13.340254 4.219542 11.096564 32 H 4.768274 4.222756 4.825180 5.677405 5.909050 33 H 3.240023 3.777736 6.089207 4.646100 3.879407 34 H 2.643094 4.398647 5.188974 5.923343 4.126216 35 H 6.313816 4.841999 5.709846 4.819747 6.491896 36 H 5.974131 5.788547 4.302588 6.341001 6.424100 37 H 6.864547 4.693794 5.912115 5.331228 7.509907 38 H 3.744703 5.587970 5.046307 5.588224 3.223235 39 H 4.671385 7.182127 3.363702 7.315515 4.221505 40 H 4.585872 8.498542 2.156133 9.954785 5.815726 41 H 5.639042 9.353115 2.136565 9.739182 5.283292 42 H 1.077135 6.816071 4.893418 8.224513 3.142609 43 H 7.505036 1.076257 9.765652 2.938771 8.437268 44 H 3.126886 8.501765 5.732307 8.719296 1.077002 45 H 9.007668 2.723252 11.278546 2.156183 9.526594 46 H 7.524695 4.024162 8.780433 2.138874 7.309500 47 H 10.823549 5.059513 13.114781 3.397059 10.978021 48 H 9.645406 5.881636 11.057973 3.397750 9.138403 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697492 4.984157 6.802454 6.215346 7.030247 34 H 6.919453 6.431254 8.153832 7.742859 8.521841 35 H 6.168267 4.571765 7.093152 5.752104 6.919103 36 H 7.648419 6.265805 8.688127 7.493871 8.624598 37 H 6.513112 5.466336 7.587184 6.705857 7.675084 38 H 6.888420 5.279170 7.749989 6.355890 7.521741 39 H 8.694025 6.916217 9.573253 7.985605 9.262337 40 H 11.120175 10.203275 12.349190 11.527140 12.540363 41 H 11.113079 9.382164 12.035766 10.451009 11.738708 42 H 9.184626 8.609327 10.342401 9.833677 10.642328 43 H 2.912381 4.307192 4.245362 5.305697 5.284011 44 H 9.820995 8.469957 10.594115 9.350017 10.381506 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347467 3.321924 0.000000 34 H 9.891001 2.564456 1.773120 0.000000 35 H 8.154576 3.051489 4.236481 4.682868 0.000000 36 H 9.893348 2.504637 4.716480 4.516009 1.771004 37 H 8.972730 2.479603 4.892108 4.822746 1.768408 38 H 8.692944 4.021730 2.539354 3.480364 3.449259 39 H 10.407874 4.271549 4.487454 4.651989 3.446748 40 H 13.893081 4.515336 6.118427 4.701977 6.465960 41 H 12.875876 5.759321 6.552772 6.205845 5.491408 42 H 11.941707 4.685875 3.632961 2.541508 6.705523 43 H 6.617419 5.156686 4.593951 5.158962 5.900075 44 H 11.403802 6.843410 4.766233 5.174157 7.101235 45 H 4.570839 6.836194 5.865033 6.895708 6.652789 46 H 4.586158 5.541060 4.535021 5.966393 3.686364 47 H 2.666694 8.938641 7.669736 8.971552 8.119377 48 H 2.667235 8.011641 6.728016 8.300493 5.950339 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930619 4.789797 0.000000 39 H 3.049356 4.601056 2.388799 0.000000 40 H 4.991448 6.190281 5.969482 4.938538 0.000000 41 H 4.431853 6.197467 4.713957 2.494736 4.285381 42 H 6.209041 6.989442 4.556522 5.338169 4.226651 43 H 6.830717 5.667193 6.562993 8.233761 9.336179 44 H 7.100966 8.264488 3.740771 4.579031 6.583840 45 H 7.983037 6.760871 7.384985 9.195111 11.159213 46 H 5.409475 4.816070 4.413035 5.909735 9.447328 47 H 9.682692 8.515723 8.761880 10.623753 13.249893 48 H 7.714768 7.085864 6.473789 7.966045 11.864713 41 42 43 44 45 41 H 0.000000 42 H 6.128423 0.000000 43 H 10.391948 7.462620 0.000000 44 H 5.479773 4.155134 9.288919 0.000000 45 H 11.553200 9.164783 2.250785 10.217480 0.000000 46 H 8.368604 8.082473 4.773566 7.752355 4.281213 47 H 13.082169 11.135007 4.694804 11.497460 2.449592 48 H 10.391734 10.284665 6.323477 9.390870 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897532 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1207314758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0809088898 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1294 810. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000567 -0.000003282 -0.000002137 2 9 0.000000301 -0.000003601 -0.000000967 3 9 0.000000212 -0.000000249 -0.000000779 4 8 -0.000000269 0.000001538 0.000000628 5 7 -0.000000472 -0.000001836 0.000002927 6 7 0.000000393 0.000000250 -0.000001341 7 7 -0.000001136 -0.000000419 0.000003992 8 7 -0.000000959 -0.000002163 0.000005201 9 7 -0.000000420 0.000005374 0.000000747 10 6 0.000000015 -0.000000306 -0.000000055 11 6 0.000000514 -0.000000679 -0.000001914 12 6 -0.000000208 -0.000001787 0.000001431 13 6 0.000000040 -0.000000292 -0.000000335 14 6 0.000000728 0.000000959 -0.000003275 15 6 0.000000492 -0.000001162 -0.000001736 16 6 0.000000278 -0.000001954 -0.000000617 17 6 -0.000000039 0.000001333 0.000000064 18 6 0.000000293 -0.000000544 -0.000001274 19 6 0.000000355 -0.000001962 -0.000000815 20 6 0.000000009 0.000001379 -0.000000156 21 6 -0.000000864 -0.000003310 0.000003644 22 6 0.000000596 -0.000002594 -0.000001714 23 6 0.000000113 -0.000000250 -0.000000752 24 6 0.000000208 0.000000648 -0.000000808 25 6 -0.000001320 -0.000000682 0.000005280 26 6 0.000000235 -0.000000024 -0.000000930 27 6 0.000000010 0.000002590 -0.000000498 28 6 -0.000000002 0.000001135 -0.000000383 29 6 -0.000000229 0.000003772 -0.000000020 30 6 -0.000000132 0.000003113 -0.000000046 31 6 -0.000000188 0.000004286 0.000000340 32 1 0.000000704 -0.000001947 -0.000002532 33 1 -0.000000348 -0.000001680 0.000001724 34 1 -0.000000050 -0.000003391 0.000000742 35 1 0.000000579 0.000002307 -0.000002725 36 1 0.000000788 0.000001339 -0.000003369 37 1 0.000001091 0.000000750 -0.000004631 38 1 -0.000000541 0.000001401 0.000001931 39 1 -0.000000199 0.000002619 0.000000388 40 1 0.000000411 -0.000003270 -0.000001229 41 1 -0.000000128 0.000002688 0.000000055 42 1 -0.000000608 -0.000004525 0.000003115 43 1 0.000000554 -0.000003450 -0.000001663 44 1 -0.000001550 0.000000362 0.000006364 45 1 0.000000368 -0.000001489 -0.000001270 46 1 -0.000000010 0.000003093 -0.000000405 47 1 0.000000113 0.000000649 -0.000000514 48 1 -0.000000295 0.000005267 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006364 RMS 0.000001917 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 0.000000047 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -2.41D-11 DEPred=-1.50D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-4.13574128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 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0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.581372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573183 2.602388 2 9 0 -3.555964 -0.942250 1.735048 3 9 0 -6.925346 -0.954850 -1.503792 4 8 0 -0.782273 0.312670 -1.216044 5 7 0 -2.180270 1.986193 0.808033 6 7 0 1.562382 -1.045280 0.237841 7 7 0 -1.971438 2.726859 -0.301250 8 7 0 -3.793154 3.458441 0.801931 9 7 0 8.655570 0.780440 -1.744287 10 6 0 -1.502347 -0.185907 -0.116573 11 6 0 -0.864624 -1.548216 0.272388 12 6 0 -1.373792 0.812789 1.053166 13 6 0 -2.968285 -0.396086 -0.486351 14 6 0 -0.773474 -2.475661 -0.936040 15 6 0 0.490709 -1.367173 0.889008 16 6 0 -3.929218 -0.766691 0.446885 17 6 0 -3.407852 -0.222487 -1.795840 18 6 0 2.654873 -0.936549 1.066531 19 6 0 -5.260996 -0.960849 0.140633 20 6 0 -4.735430 -0.407301 -2.156518 21 6 0 -3.275395 2.425751 1.441466 22 6 0 2.395059 -1.185991 2.386774 23 6 0 -5.638981 -0.773566 -1.176838 24 6 0 3.951075 -0.572954 0.484815 25 6 0 -2.963670 3.596881 -0.256584 26 6 0 5.120252 -0.544693 1.252210 27 6 0 4.025834 -0.245080 -0.872688 28 6 0 6.330427 -0.196270 0.684975 29 6 0 5.231501 0.104041 -1.451118 30 6 0 6.392594 0.130823 -0.673641 31 6 0 7.641061 0.489404 -1.264451 32 1 0 -1.520560 -1.988218 1.024418 33 1 0 -0.330042 1.111104 1.134361 34 1 0 -1.696943 0.379137 1.994455 35 1 0 -0.096417 -2.052519 -1.673594 36 1 0 -1.753606 -2.609449 -1.390736 37 1 0 -0.395710 -3.450316 -0.632510 38 1 0 -1.018353 1.250849 -1.305936 39 1 0 -2.679196 0.058484 -2.541336 40 1 0 -5.972368 -1.243629 0.900855 41 1 0 -5.069653 -0.271762 -3.174078 42 1 0 -3.644142 1.973922 2.347057 43 1 0 3.069482 -1.163986 3.225225 44 1 0 -3.084414 4.355383 -1.011586 45 1 0 5.089825 -0.802531 2.301313 46 1 0 3.122177 -0.267608 -1.463126 47 1 0 7.229048 -0.178206 1.284236 48 1 0 5.281140 0.356905 -2.500314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720032 4.673647 0.000000 4 O 4.523473 4.239945 6.279072 0.000000 5 N 4.942819 3.365660 6.042352 2.975224 0.000000 6 N 2.557727 5.333827 8.665045 3.074934 4.849988 7 N 5.855505 4.485487 6.288267 2.842406 1.350076 8 N 7.009355 4.504780 5.882527 4.799323 2.183792 9 N 9.330047 12.813860 15.679095 9.464182 11.197482 10 C 3.789015 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122481 6.343442 2.384346 3.809184 12 C 3.545653 2.882187 6.362573 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411106 2.823411 14 C 3.953874 4.150701 6.362448 2.802369 4.992895 15 C 1.743993 4.155949 7.803421 2.978860 4.287860 16 C 5.207840 1.352592 3.580129 3.719357 3.281405 17 C 6.196308 3.606545 3.604776 2.741572 3.628413 18 C 2.534032 6.246715 9.919047 4.310994 5.655779 19 C 6.517452 2.334446 2.339708 4.849884 4.315246 20 C 7.349436 4.101414 2.349807 4.126778 4.587616 21 C 5.786425 3.392394 5.781449 4.212259 1.339309 22 C 1.710950 5.991564 10.102469 5.032070 5.786951 23 C 7.459576 3.584201 1.339588 4.976852 4.849605 24 C 3.972344 7.619390 11.063315 5.107038 6.651848 25 C 6.974166 4.992106 6.161872 4.057721 2.083613 26 C 4.695259 8.698730 12.363664 6.455010 7.739527 27 C 4.961883 8.047982 10.992289 4.852513 6.805816 28 C 6.066075 9.969948 13.456659 7.379932 8.786936 29 C 6.276552 9.405633 12.202990 6.021983 7.973745 30 C 6.749781 10.292089 13.387881 7.197638 8.895603 31 C 8.172932 11.679897 14.639787 8.425327 10.148601 32 H 2.789927 2.396230 6.055693 3.295273 4.034598 33 H 3.242044 3.870873 7.397706 2.523175 2.072586 34 H 3.183085 2.295499 6.430665 3.338914 2.055196 35 H 4.383785 4.981968 6.918669 2.504769 5.178040 36 H 4.821768 3.974742 5.431149 3.084280 5.112392 37 H 3.909440 4.677920 7.044334 3.827533 5.900461 38 H 5.133299 4.527332 6.308472 0.971594 2.521833 39 H 6.389699 4.478577 4.486996 2.327944 3.896570 40 H 6.934934 2.574046 2.602669 5.817251 4.982005 41 H 8.297132 5.180765 2.588447 4.749430 5.413326 42 H 5.647105 2.981004 5.845771 4.862689 2.124070 43 H 2.443400 6.794582 11.059111 6.061469 6.582275 44 H 7.928051 5.985923 6.572184 4.656736 3.121146 45 H 4.425355 8.665440 12.604220 6.935201 7.928502 46 H 4.888332 7.435122 10.071082 3.955061 6.193038 47 H 6.764523 10.821437 14.447254 8.406761 9.666781 48 H 7.096622 9.885369 12.317145 6.198088 8.323003 6 7 8 9 10 6 N 0.000000 7 N 5.196877 0.000000 8 N 7.020218 2.251859 0.000000 9 N 7.587846 10.899734 12.985594 0.000000 10 C 3.202608 2.956072 4.401445 10.332791 0.000000 11 C 2.478809 4.453129 5.824372 10.006184 1.553662 12 C 3.569075 2.419770 3.593870 10.412248 1.543442 13 C 4.633881 3.283406 4.146982 11.750772 1.526396 14 C 2.979968 5.376271 6.881321 10.008113 2.538849 15 C 1.294650 4.923412 6.453341 8.843724 2.525640 16 C 5.502635 4.074004 4.242206 12.867469 2.558222 17 C 5.432870 3.604959 4.521737 12.105151 2.540123 18 C 1.375530 6.057568 7.807880 6.845226 4.386989 19 C 6.824593 4.961416 4.703403 14.151178 3.846314 20 C 6.767748 4.572159 4.958252 13.449891 3.829258 21 C 6.074607 2.197277 1.320427 12.458090 3.520219 22 C 2.308910 6.449974 7.897876 7.754129 4.738849 23 C 7.344031 5.144950 5.023195 14.389967 4.310597 24 C 2.447435 6.825161 8.736463 5.378926 5.500117 25 C 6.502250 1.320401 1.351911 12.047919 4.057654 26 C 3.733358 7.962936 9.781443 4.820109 6.772083 27 C 2.818189 6.717607 8.812320 4.821393 5.579965 28 C 4.863640 8.856539 10.763711 3.501652 7.873687 29 C 4.199519 7.751368 9.888004 3.502529 6.870939 30 C 5.054203 8.765564 10.816645 2.586377 7.920905 31 C 6.446896 9.916355 11.992763 1.159385 9.239891 32 H 3.318489 4.918601 5.905952 10.903431 2.133194 33 H 3.005829 2.714005 4.196861 9.441249 2.149738 34 H 3.967097 3.295058 3.911307 11.014253 2.193988 35 H 2.723919 5.314272 7.082708 9.199345 2.808058 36 H 4.011816 5.450745 6.766597 10.952958 2.749577 37 H 3.221154 6.383584 7.831422 10.052911 3.485284 38 H 3.783603 2.023949 4.125055 9.695269 1.926941 39 H 5.189711 3.555156 4.896738 11.385668 2.706321 40 H 7.566465 5.763443 5.183456 15.002340 4.704787 41 H 7.498228 5.181101 5.599331 13.839552 4.699082 42 H 6.377481 3.221550 2.147887 13.017159 3.914285 43 H 3.348119 7.279119 8.621772 7.725362 5.746815 44 H 7.233322 2.096517 2.143750 12.294076 4.891554 45 H 4.093861 8.312121 9.965507 5.620250 7.048627 46 H 2.435370 6.021769 8.175312 5.638785 4.817272 47 H 5.827338 9.777633 11.616658 3.482228 8.843054 48 H 4.826259 7.940558 10.142345 3.483926 7.210587 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056804 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167486 3.064725 1.389845 3.846009 4.482389 17 C 3.535977 3.650484 1.392163 3.571554 4.870061 18 C 3.659461 4.392095 5.858622 4.258253 2.213720 19 C 4.437392 4.369080 2.443070 4.857132 5.814402 20 C 4.710033 4.805341 2.431540 4.633010 6.124469 21 C 4.792804 2.523592 3.431262 5.994663 5.373548 22 C 3.902226 4.469661 6.135492 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160259 6.495629 24 C 4.918050 5.531502 6.989420 5.287767 3.573274 25 C 5.581920 3.463282 3.999575 6.491101 6.155238 26 C 6.147019 6.637392 8.274606 6.576707 4.716042 27 C 5.189021 5.829577 7.006409 5.292718 4.106066 28 C 7.332581 7.778737 9.374326 7.634705 5.959442 29 C 6.546997 7.099554 8.271481 6.555906 5.487784 30 C 7.508752 7.985217 9.377568 7.629885 6.286344 31 C 8.880340 9.313619 10.674631 8.927702 7.694920 32 H 1.090598 2.804997 2.629300 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165102 2.622153 34 H 2.715319 1.085590 2.893386 4.194099 3.009557 35 H 2.152047 4.156549 3.521497 1.086941 2.716863 36 H 2.163905 4.222396 2.681853 1.088718 3.431826 37 H 2.157940 4.687453 3.995977 1.088480 2.727680 38 H 3.217064 2.425612 2.680736 3.752821 3.734848 39 H 3.713650 3.897884 2.124422 3.553962 4.883447 40 H 5.155268 5.039738 3.415726 5.649830 6.464268 41 H 5.584777 5.718849 3.413953 5.321949 6.973250 42 H 4.943220 2.859524 3.755253 6.230430 5.512333 43 H 4.933971 5.326178 7.128822 5.814200 3.485580 44 H 6.436500 4.442905 4.781822 7.211749 7.010094 45 H 6.334670 6.778309 8.536358 6.903484 4.844099 46 H 4.532830 5.264288 6.169630 4.508816 3.696784 47 H 8.270931 8.662813 10.352201 8.616745 6.853836 48 H 7.006267 7.557987 8.525026 6.865037 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615366 6.742380 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407105 4.184598 6.827423 4.135679 4.806597 22 C 6.628384 7.217782 1.368491 7.981918 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882766 7.712199 1.466539 9.226656 9.080719 25 C 4.524149 4.141761 7.339662 5.119414 4.773087 26 C 9.087945 9.062173 2.503222 10.448880 10.429418 27 C 8.080607 7.490822 2.473507 9.369331 8.856314 28 C 10.278248 10.049339 3.768726 11.629358 11.426803 29 C 9.395711 8.652392 3.749720 10.665841 10.004938 30 C 10.421177 9.870811 4.258878 11.732901 11.239281 31 C 11.763410 11.084568 5.685850 13.059118 12.440957 32 H 2.761758 3.825380 4.306044 3.978370 4.790934 33 H 4.117379 4.453926 3.620387 5.440109 5.704637 34 H 2.948042 4.201845 4.640083 4.234937 5.203986 35 H 4.565101 3.785440 4.040207 5.581759 4.945746 36 H 3.392034 2.932273 5.317089 4.167104 3.785123 37 H 4.566467 4.565656 4.302536 5.519620 5.515045 38 H 3.951706 2.849637 4.889366 4.998418 4.158078 39 H 3.342594 1.079652 6.516063 3.859752 2.143161 40 H 2.146629 3.858968 8.634294 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347071 4.695066 7.056074 4.011908 5.209925 43 H 7.540480 8.249447 2.209884 8.885541 9.510646 44 H 5.392261 4.655810 8.078523 5.858963 5.169128 45 H 9.207787 9.451647 2.733430 10.575117 10.796486 46 H 7.322528 6.538656 2.658011 8.563307 7.889379 47 H 11.205106 11.073955 4.641720 12.566685 12.451507 48 H 9.735459 8.736737 4.614400 10.947498 10.051562 21 22 23 24 25 21 C 0.000000 22 C 6.789133 0.000000 23 C 4.762109 8.798593 0.000000 24 C 7.882213 2.532677 9.735015 0.000000 25 C 2.086167 7.653704 5.206243 8.108692 0.000000 26 C 8.907650 3.020790 11.032396 1.398810 9.207545 27 C 8.111510 3.764152 9.684032 1.398536 7.999589 28 C 9.985944 4.400317 12.127092 2.417286 10.082399 29 C 9.280337 4.943582 10.909300 2.417778 8.988196 30 C 10.159251 5.203886 12.076007 2.792551 9.986349 31 C 11.412293 6.607490 13.340251 4.219541 11.096509 32 H 4.768280 4.222754 4.825174 5.677405 5.909050 33 H 3.240017 3.777745 6.089208 4.646066 3.879408 34 H 2.643092 4.398638 5.188978 5.923310 4.126215 35 H 6.313826 4.841995 5.709860 4.819755 6.491901 36 H 5.974148 5.788544 4.302599 6.341008 6.424102 37 H 6.864556 4.693787 5.912122 5.331244 7.509909 38 H 3.744709 5.587994 5.046298 5.588225 3.223238 39 H 4.671415 7.182134 3.363702 7.315517 4.221525 40 H 4.585878 8.498536 2.156133 9.954778 5.815709 41 H 5.639076 9.353118 2.136565 9.739186 5.283307 42 H 1.077135 6.816053 4.893456 8.224467 3.142609 43 H 7.505030 1.076257 9.765650 2.938771 8.437285 44 H 3.126887 8.501782 5.732298 8.719279 1.077002 45 H 9.007666 2.723253 11.278549 2.156183 9.526618 46 H 7.524611 4.024160 8.780425 2.138874 7.309415 47 H 10.823523 5.059514 13.114783 3.397059 10.978019 48 H 9.645312 5.881635 11.057966 3.397750 9.138307 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115556 8.060043 7.489737 8.366107 33 H 5.697478 4.984089 6.802428 6.215275 7.030196 34 H 6.919431 6.431200 8.153803 7.742803 8.521796 35 H 6.168266 4.571788 7.093154 5.752127 6.919116 36 H 7.648418 6.265824 8.688130 7.493891 8.624610 37 H 6.513113 5.466377 7.587193 6.705899 7.675111 38 H 6.888436 5.279142 7.749997 6.355858 7.521728 39 H 8.694032 6.916211 9.573259 7.985599 9.262337 40 H 11.120169 10.203264 12.349183 11.527128 12.540353 41 H 11.113086 9.382164 12.035772 10.451010 11.738713 42 H 9.184591 8.609255 10.342354 9.833598 10.642261 43 H 2.912382 4.307190 4.245362 5.305695 5.284010 44 H 9.821000 8.469899 10.594107 9.349949 10.381464 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347412 3.321929 0.000000 34 H 9.890952 2.564459 1.773120 0.000000 35 H 8.154590 3.051489 4.236472 4.682864 0.000000 36 H 9.893362 2.504637 4.716478 4.516013 1.771004 37 H 8.972760 2.479603 4.892105 4.822744 1.768409 38 H 8.692927 4.021730 2.539359 3.480366 3.449258 39 H 10.407873 4.271537 4.487457 4.651993 3.446746 40 H 13.893070 4.515338 6.118425 4.701977 6.465979 41 H 12.875881 5.759310 6.552776 6.205850 5.491414 42 H 11.941633 4.685886 3.632953 2.541506 6.705536 43 H 6.617418 5.156684 4.593965 5.158957 5.900071 44 H 11.403751 6.843408 4.766235 5.174156 7.101239 45 H 4.570839 6.836191 5.865044 6.895703 6.652779 46 H 4.586158 5.541064 4.534932 5.966328 3.686402 47 H 2.666694 8.938640 7.669722 8.971531 8.119375 48 H 2.667234 8.011645 6.727930 8.300427 5.950371 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930609 4.789796 0.000000 39 H 3.049338 4.601044 2.388796 0.000000 40 H 4.991473 6.190298 5.969473 4.938538 0.000000 41 H 4.431846 6.197461 4.713950 2.494737 4.285381 42 H 6.209067 6.989456 4.556529 5.338203 4.226673 43 H 6.830713 5.667184 6.563021 8.233769 9.336171 44 H 7.100964 8.264489 3.740773 4.579048 6.583817 45 H 7.983028 6.760856 7.385016 9.195123 11.159210 46 H 5.409503 4.816128 4.412982 5.909721 9.447316 47 H 9.682691 8.515724 8.761896 10.623762 13.249887 48 H 7.714796 7.085919 6.473739 7.966034 11.864700 41 42 43 44 45 41 H 0.000000 42 H 6.128467 0.000000 43 H 10.391952 7.462600 0.000000 44 H 5.479783 4.155135 9.288942 0.000000 45 H 11.553208 9.164768 2.250788 10.217512 0.000000 46 H 8.368600 8.082391 4.773563 7.752271 4.281213 47 H 13.082178 11.134968 4.694805 11.497466 2.449593 48 H 10.391733 10.284572 6.323475 9.390774 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212455523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814229793 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1456 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3202 2871. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000727 -0.000003448 -0.000002032 2 9 0.000000465 -0.000003620 -0.000000963 3 9 0.000000197 -0.000000253 -0.000000804 4 8 -0.000000145 0.000001298 0.000000609 5 7 -0.000000841 -0.000001892 0.000003105 6 7 0.000000274 0.000000141 -0.000001468 7 7 -0.000000807 -0.000000080 0.000004088 8 7 -0.000001368 -0.000002632 0.000005093 9 7 -0.000000366 0.000005297 0.000000718 10 6 0.000000036 -0.000000384 -0.000000007 11 6 0.000000491 -0.000000671 -0.000002007 12 6 -0.000000293 -0.000002068 0.000001261 13 6 0.000000108 -0.000000367 -0.000000148 14 6 0.000000767 0.000001114 -0.000003228 15 6 0.000000451 -0.000000980 -0.000001829 16 6 0.000000214 -0.000001943 -0.000000787 17 6 -0.000000084 0.000001348 -0.000000020 18 6 0.000000395 -0.000000641 -0.000001341 19 6 0.000000244 -0.000001982 -0.000000976 20 6 -0.000000046 0.000001408 -0.000000157 21 6 -0.000000668 -0.000002903 0.000003752 22 6 0.000000402 -0.000002416 -0.000001567 23 6 0.000000204 -0.000000295 -0.000000477 24 6 0.000000165 0.000000665 -0.000000951 25 6 -0.000001191 -0.000000600 0.000005322 26 6 0.000000205 -0.000000006 -0.000000877 27 6 -0.000000012 0.000002540 -0.000000357 28 6 0.000000151 0.000001228 -0.000000599 29 6 -0.000000075 0.000003778 -0.000000007 30 6 -0.000000098 0.000003061 -0.000000029 31 6 -0.000000362 0.000004368 0.000000434 32 1 0.000000685 -0.000001928 -0.000002535 33 1 -0.000000342 -0.000001699 0.000001680 34 1 -0.000000046 -0.000003295 0.000000782 35 1 0.000000549 0.000002266 -0.000002682 36 1 0.000000748 0.000001332 -0.000003395 37 1 0.000001096 0.000000732 -0.000004620 38 1 -0.000000521 0.000001530 0.000001937 39 1 -0.000000197 0.000002623 0.000000359 40 1 0.000000462 -0.000003265 -0.000001268 41 1 -0.000000115 0.000002698 0.000000044 42 1 -0.000000525 -0.000004456 0.000003059 43 1 0.000000527 -0.000003439 -0.000001637 44 1 -0.000001569 0.000000358 0.000006356 45 1 0.000000366 -0.000001473 -0.000001254 46 1 -0.000000042 0.000003067 -0.000000412 47 1 0.000000083 0.000000654 -0.000000519 48 1 -0.000000297 0.000005228 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006356 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000048 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 3.77D-11 DEPred=-1.58D-11 R=-2.39D+00 Trust test=-2.39D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-4.54704073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92978 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 -0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 -0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 -0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92431 0.00000 0.00000 0.00000 0.00000 1.92432 A58 2.10796 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 -0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D5 -2.88294 0.00000 0.00000 0.00001 0.00001 -2.88293 D6 -0.80604 0.00000 0.00000 0.00001 0.00001 -0.80603 D7 1.31713 0.00000 0.00000 0.00001 0.00001 1.31714 D8 3.02621 -0.00000 0.00000 -0.00001 -0.00001 3.02620 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01321 -0.00000 0.00000 -0.00001 -0.00001 -1.01323 D11 1.06159 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0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 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 0.000037 0.000004 NO Predicted change in Energy=-1.758028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573141 2.602394 2 9 0 -3.555969 -0.942287 1.735036 3 9 0 -6.925333 -0.954865 -1.503822 4 8 0 -0.782271 0.312698 -1.216021 5 7 0 -2.180294 1.986194 0.808060 6 7 0 1.562389 -1.045274 0.237840 7 7 0 -1.971445 2.726880 -0.301206 8 7 0 -3.793202 3.458416 0.801938 9 7 0 8.655590 0.780369 -1.744314 10 6 0 -1.502350 -0.185894 -0.116561 11 6 0 -0.864619 -1.548202 0.272391 12 6 0 -1.373812 0.812792 1.053189 13 6 0 -2.968283 -0.396080 -0.486351 14 6 0 -0.773465 -2.475639 -0.936042 15 6 0 0.490714 -1.367155 0.889011 16 6 0 -3.929218 -0.766711 0.446873 17 6 0 -3.407845 -0.222462 -1.795839 18 6 0 2.654879 -0.936533 1.066529 19 6 0 -5.260992 -0.960877 0.140612 20 6 0 -4.735420 -0.407282 -2.156527 21 6 0 -3.275442 2.425727 1.441472 22 6 0 2.395062 -1.185952 2.386777 23 6 0 -5.638972 -0.773574 -1.176858 24 6 0 3.951083 -0.572953 0.484808 25 6 0 -2.963693 3.596886 -0.256554 26 6 0 5.120254 -0.544656 1.252211 27 6 0 4.025851 -0.245132 -0.872706 28 6 0 6.330432 -0.196251 0.684971 29 6 0 5.231521 0.103972 -1.451141 30 6 0 6.392608 0.130789 -0.673658 31 6 0 7.641078 0.489351 -1.264473 32 1 0 -1.520551 -1.988212 1.024420 33 1 0 -0.330065 1.111114 1.134396 34 1 0 -1.696968 0.379130 1.994472 35 1 0 -0.096413 -2.052487 -1.673595 36 1 0 -1.753597 -2.609430 -1.390737 37 1 0 -0.395693 -3.450293 -0.632519 38 1 0 -1.018349 1.250879 -1.305901 39 1 0 -2.679188 0.058529 -2.541326 40 1 0 -5.972365 -1.243677 0.900824 41 1 0 -5.069639 -0.271727 -3.174086 42 1 0 -3.644204 1.973879 2.347049 43 1 0 3.069485 -1.163939 3.225227 44 1 0 -3.084430 4.355397 -1.011548 45 1 0 5.089822 -0.802450 2.301324 46 1 0 3.122199 -0.267685 -1.463150 47 1 0 7.229049 -0.178158 1.284237 48 1 0 5.281166 0.356794 -2.500347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720037 4.673647 0.000000 4 O 4.523453 4.239944 6.279074 0.000000 5 N 4.942799 3.365674 6.042352 2.975224 0.000000 6 N 2.557727 5.333834 8.665044 3.074935 4.850013 7 N 5.855477 4.485508 6.288286 2.842411 1.350076 8 N 7.009340 4.504790 5.882501 4.799313 2.183792 9 N 9.330047 12.813883 15.679096 9.464197 11.197545 10 C 3.789003 2.866687 5.650182 1.405675 2.456114 11 C 2.830616 3.122472 6.343441 2.384345 3.809185 12 C 3.545633 2.882192 6.362571 2.397776 1.444774 13 C 4.969484 2.361838 4.123801 2.411107 2.823412 14 C 3.953884 4.150681 6.362438 2.802372 4.992896 15 C 1.743993 4.155949 7.803422 2.978851 4.287865 16 C 5.207841 1.352592 3.580129 3.719357 3.281413 17 C 6.196305 3.606545 3.604776 2.741574 3.628406 18 C 2.534033 6.246724 9.919048 4.310987 5.655796 19 C 6.517456 2.334446 2.339707 4.849886 4.315253 20 C 7.349437 4.101414 2.349807 4.126780 4.587610 21 C 5.786414 3.392401 5.781424 4.212252 1.339309 22 C 1.710950 5.991570 10.102472 5.032052 5.786946 23 C 7.459579 3.584201 1.339588 4.976854 4.849605 24 C 3.972344 7.619403 11.063315 5.107038 6.651880 25 C 6.974143 4.992124 6.161875 4.057717 2.083613 26 C 4.695259 8.698740 12.363664 6.455000 7.739540 27 C 4.961884 8.048003 10.992292 4.852533 6.805882 28 C 6.066075 9.969962 13.456658 7.379928 8.786961 29 C 6.276553 9.405656 12.202992 6.022004 7.973817 30 C 6.749782 10.292108 13.387882 7.197648 8.895654 31 C 8.172933 11.679918 14.639788 8.425340 10.148659 32 H 2.789931 2.396218 6.055699 3.295273 4.034597 33 H 3.242013 3.870876 7.397704 2.523176 2.072585 34 H 3.183075 2.295502 6.430661 3.338914 2.055196 35 H 4.383793 4.981952 6.918652 2.504771 5.178042 36 H 4.821776 3.974716 5.431135 3.084289 5.112390 37 H 3.909458 4.677901 7.044326 3.827534 5.900462 38 H 5.133271 4.527338 6.308482 0.971594 2.521832 39 H 6.389694 4.478577 4.486996 2.327946 3.896559 40 H 6.934939 2.574046 2.602669 5.817252 4.982015 41 H 8.297133 5.180765 2.588447 4.749431 5.413317 42 H 5.647104 2.981001 5.845730 4.862680 2.124070 43 H 2.443399 6.794589 11.059115 6.061449 6.582265 44 H 7.928024 5.985944 6.572195 4.656733 3.121146 45 H 4.425354 8.665445 12.604218 6.935181 7.928490 46 H 4.888334 7.435147 10.071086 3.955098 6.193125 47 H 6.764522 10.821448 14.447252 8.406752 9.666794 48 H 7.096623 9.885395 12.317148 6.198121 8.323094 6 7 8 9 10 6 N 0.000000 7 N 5.196893 0.000000 8 N 7.020241 2.251859 0.000000 9 N 7.587846 10.899787 12.985675 0.000000 10 C 3.202617 2.956079 4.401436 10.332811 0.000000 11 C 2.478809 4.453134 5.824366 10.006184 1.553662 12 C 3.569100 2.419770 3.593870 10.412299 1.543442 13 C 4.633885 3.283420 4.146965 11.750785 1.526396 14 C 2.979959 5.376279 6.881307 10.008095 2.538848 15 C 1.294650 4.923411 6.453344 8.843724 2.525639 16 C 5.502639 4.074025 4.242201 12.867484 2.558221 17 C 5.432872 3.604968 4.521704 12.105156 2.540123 18 C 1.375531 6.057571 7.807902 6.845227 4.386993 19 C 6.824595 4.961438 4.703393 14.151189 3.846313 20 C 6.767749 4.572170 4.958215 13.449892 3.829258 21 C 6.074634 2.197278 1.320427 12.458168 3.520211 22 C 2.308910 6.449953 7.897879 7.754130 4.738843 23 C 7.344031 5.144968 5.023170 14.389971 4.310597 24 C 2.447436 6.825178 8.736501 5.378926 5.500126 25 C 6.502267 1.320401 1.351911 12.047984 4.057653 26 C 3.733360 7.962930 9.781464 4.820109 6.772085 27 C 2.818189 6.717666 8.812394 4.821393 5.579989 28 C 4.863641 8.856546 10.763747 3.501652 7.873693 29 C 4.199519 7.751434 9.888088 3.502529 6.870964 30 C 5.054204 8.765603 10.816710 2.586377 7.920922 31 C 6.446897 9.916402 11.992838 1.159385 9.239909 32 H 3.318487 4.918606 5.905946 10.903430 2.133194 33 H 3.005861 2.713998 4.196865 9.441311 2.149738 34 H 3.967126 3.295058 3.911308 11.014308 2.193989 35 H 2.723910 5.314278 7.082695 9.199328 2.808057 36 H 4.011809 5.450756 6.766577 10.952942 2.749578 37 H 3.221137 6.383591 7.831410 10.052876 3.485283 38 H 3.783604 2.023953 4.125048 9.695291 1.926942 39 H 5.189713 3.555156 4.896700 11.385670 2.706322 40 H 7.566467 5.763468 5.183455 15.002353 4.704786 41 H 7.498227 5.181109 5.599287 13.839547 4.699083 42 H 6.377512 3.221550 2.147886 13.017244 3.914273 43 H 3.348119 7.279092 8.621773 7.725363 5.746807 44 H 7.233335 2.096517 2.143750 12.294138 4.891554 45 H 4.093863 8.312090 9.965503 5.620250 7.048619 46 H 2.435369 6.021856 8.175404 5.638785 4.817307 47 H 5.827339 9.777627 11.616683 3.482228 8.843055 48 H 4.826258 7.940649 10.142451 3.483926 7.210620 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056798 0.000000 15 C 1.499975 2.873253 3.846982 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845993 4.482390 17 C 3.535981 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392114 5.858624 4.258248 2.213720 19 C 4.437388 4.369081 2.443070 4.857117 5.814403 20 C 4.710037 4.805337 2.431539 4.633009 6.124470 21 C 4.792799 2.523592 3.431245 5.994651 5.373555 22 C 3.902226 4.469659 6.135490 4.769065 2.429543 23 C 5.049240 5.067668 2.784220 5.160250 6.495630 24 C 4.918050 5.531533 6.989425 5.287758 3.573275 25 C 5.581919 3.463282 3.999576 6.491098 6.155237 26 C 6.147020 6.637407 8.274607 6.576707 4.716043 27 C 5.189021 5.829634 7.006424 5.292694 4.106066 28 C 7.332582 7.778762 9.374329 7.634701 5.959443 29 C 6.546996 7.099614 8.271497 6.555881 5.487785 30 C 7.508752 7.985262 9.377578 7.629870 6.286345 31 C 8.880340 9.313668 10.674643 8.927685 7.694921 32 H 1.090598 2.804993 2.629304 2.153864 2.109321 33 H 2.846183 1.088576 3.443639 4.165106 2.622157 34 H 2.715322 1.085590 2.893384 4.194100 3.009569 35 H 2.152047 4.156552 3.521487 1.086941 2.716864 36 H 2.163905 4.222395 2.681845 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217062 2.425609 2.680743 3.752825 3.734837 39 H 3.713657 3.897879 2.124422 3.553973 4.883448 40 H 5.155263 5.039739 3.415726 5.649811 6.464269 41 H 5.584782 5.718844 3.413953 5.321952 6.973252 42 H 4.943213 2.859524 3.755227 6.230412 5.512344 43 H 4.933971 5.326171 7.128819 5.814205 3.485580 44 H 6.436500 4.442904 4.781826 7.211748 7.010091 45 H 6.334672 6.778304 8.536353 6.903494 4.844101 46 H 4.532829 5.264362 6.169651 4.508780 3.696784 47 H 8.270932 8.662828 10.352201 8.616745 6.853837 48 H 7.006266 7.558061 8.525046 6.865004 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615372 6.742379 0.000000 19 C 1.380260 2.780153 7.969876 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407097 4.184569 6.827450 4.135666 4.806565 22 C 6.628387 7.217778 1.368491 7.981923 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882774 7.712199 1.466539 9.226662 9.080718 25 C 4.524160 4.141749 7.339671 5.119426 4.773078 26 C 9.087950 9.062168 2.503222 10.448884 10.429414 27 C 8.080623 7.490830 2.473507 9.369342 8.856317 28 C 10.278256 10.049336 3.768727 11.629364 11.426799 29 C 9.395727 8.652400 3.749720 10.665853 10.004942 30 C 10.421190 9.870814 4.258879 11.732910 11.239281 31 C 11.763424 11.084571 5.685850 13.059128 12.440957 32 H 2.761757 3.825390 4.306044 3.978371 4.790944 33 H 4.117380 4.453923 3.620408 5.440110 5.704634 34 H 2.948042 4.201841 4.640110 4.234936 5.203981 35 H 4.565085 3.785435 4.040203 5.581741 4.945736 36 H 3.392013 2.932279 5.317086 4.167082 3.785123 37 H 4.566453 4.565661 4.302528 5.519606 5.515047 38 H 3.951714 2.849643 4.889355 4.998428 4.158086 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634300 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347049 4.695029 7.056109 4.011878 5.209882 43 H 7.540483 8.249442 2.209884 8.885547 9.510644 44 H 5.392277 4.655803 8.078526 5.858981 5.169125 45 H 9.207787 9.451639 2.733431 10.575118 10.796479 46 H 7.322547 6.538670 2.658011 8.563320 7.889387 47 H 11.205111 11.073949 4.641720 12.566689 12.451501 48 H 9.735479 8.736749 4.614400 10.947512 10.051568 21 22 23 24 25 21 C 0.000000 22 C 6.789142 0.000000 23 C 4.762085 8.798594 0.000000 24 C 7.882255 2.532677 9.735017 0.000000 25 C 2.086167 7.653691 5.206246 8.108717 0.000000 26 C 8.907677 3.020790 11.032395 1.398810 9.207548 27 C 8.111584 3.764153 9.684037 1.398536 7.999654 28 C 9.985984 4.400317 12.127092 2.417286 10.082416 29 C 9.280419 4.943583 10.909305 2.417778 8.988271 30 C 10.159316 5.203887 12.076010 2.792551 9.986399 31 C 11.412366 6.607491 13.340254 4.219542 11.096568 32 H 4.768274 4.222756 4.825180 5.677405 5.909050 33 H 3.240023 3.777736 6.089207 4.646103 3.879407 34 H 2.643094 4.398648 5.188974 5.923346 4.126216 35 H 6.313816 4.841999 5.709845 4.819746 6.491896 36 H 5.974130 5.788547 4.302587 6.341001 6.424100 37 H 6.864546 4.693794 5.912115 5.331226 7.509906 38 H 3.744703 5.587968 5.046308 5.588225 3.223235 39 H 4.671384 7.182127 3.363702 7.315514 4.221504 40 H 4.585872 8.498543 2.156133 9.954786 5.815727 41 H 5.639040 9.353115 2.136565 9.739182 5.283291 42 H 1.077135 6.816073 4.893416 8.224517 3.142609 43 H 7.505037 1.076257 9.765653 2.938771 8.437267 44 H 3.126886 8.501764 5.732308 8.719298 1.077002 45 H 9.007669 2.723252 11.278546 2.156183 9.526594 46 H 7.524700 4.024162 8.780433 2.138874 7.309505 47 H 10.823552 5.059513 13.114781 3.397059 10.978023 48 H 9.645412 5.881636 11.057973 3.397750 9.138408 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697494 4.984162 6.802456 6.215350 7.030251 34 H 6.919455 6.431258 8.153835 7.742863 8.521845 35 H 6.168267 4.571764 7.093151 5.752103 6.919102 36 H 7.648419 6.265803 8.688126 7.493869 8.624597 37 H 6.513111 5.466334 7.587183 6.705854 7.675082 38 H 6.888420 5.279172 7.749990 6.355892 7.521743 39 H 8.694024 6.916216 9.573252 7.985605 9.262337 40 H 11.120176 10.203276 12.349191 11.527140 12.540363 41 H 11.113078 9.382164 12.035765 10.451009 11.738708 42 H 9.184630 8.609331 10.342405 9.833682 10.642333 43 H 2.912381 4.307192 4.245362 5.305697 5.284011 44 H 9.820996 8.469961 10.594116 9.350021 10.381509 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347471 3.321923 0.000000 34 H 9.891005 2.564456 1.773120 0.000000 35 H 8.154575 3.051489 4.236482 4.682868 0.000000 36 H 9.893347 2.504636 4.716481 4.516009 1.771004 37 H 8.972728 2.479603 4.892109 4.822746 1.768408 38 H 8.692946 4.021730 2.539354 3.480364 3.449259 39 H 10.407874 4.271549 4.487454 4.651989 3.446748 40 H 13.893082 4.515336 6.118427 4.701977 6.465958 41 H 12.875876 5.759322 6.552772 6.205844 5.491407 42 H 11.941712 4.685875 3.632961 2.541508 6.705522 43 H 6.617419 5.156686 4.593950 5.158963 5.900076 44 H 11.403806 6.843410 4.766232 5.174157 7.101234 45 H 4.570839 6.836194 5.865034 6.895709 6.652790 46 H 4.586158 5.541060 4.535026 5.966397 3.686362 47 H 2.666694 8.938641 7.669738 8.971555 8.119377 48 H 2.667235 8.011641 6.728021 8.300497 5.950337 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930620 4.789797 0.000000 39 H 3.049358 4.601057 2.388799 0.000000 40 H 4.991446 6.190280 5.969483 4.938538 0.000000 41 H 4.431853 6.197468 4.713957 2.494736 4.285381 42 H 6.209039 6.989441 4.556522 5.338167 4.226650 43 H 6.830717 5.667194 6.562991 8.233760 9.336180 44 H 7.100966 8.264488 3.740771 4.579030 6.583841 45 H 7.983037 6.760871 7.384983 9.195110 11.159214 46 H 5.409473 4.816067 4.413037 5.909735 9.447329 47 H 9.682691 8.515722 8.761880 10.623753 13.249894 48 H 7.714766 7.085861 6.473791 7.966045 11.864714 41 42 43 44 45 41 H 0.000000 42 H 6.128420 0.000000 43 H 10.391948 7.462622 0.000000 44 H 5.479772 4.155134 9.288918 0.000000 45 H 11.553199 9.164786 2.250784 10.217480 0.000000 46 H 8.368603 8.082477 4.773566 7.752359 4.281213 47 H 13.082168 11.135011 4.694804 11.497461 2.449592 48 H 10.391733 10.284670 6.323477 9.390876 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897532 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1206864572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0808638705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000002 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2375 714. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000557 -0.000003277 -0.000002145 2 9 0.000000293 -0.000003599 -0.000000974 3 9 0.000000209 -0.000000250 -0.000000781 4 8 -0.000000273 0.000001552 0.000000631 5 7 -0.000000475 -0.000001821 0.000002934 6 7 0.000000394 0.000000246 -0.000001330 7 7 -0.000001130 -0.000000433 0.000003987 8 7 -0.000000923 -0.000002145 0.000005233 9 7 -0.000000431 0.000005375 0.000000750 10 6 0.000000006 -0.000000314 -0.000000060 11 6 0.000000514 -0.000000671 -0.000001912 12 6 -0.000000203 -0.000001776 0.000001436 13 6 0.000000028 -0.000000291 -0.000000337 14 6 0.000000728 0.000000949 -0.000003278 15 6 0.000000509 -0.000001169 -0.000001731 16 6 0.000000285 -0.000001956 -0.000000613 17 6 -0.000000031 0.000001332 0.000000077 18 6 0.000000280 -0.000000531 -0.000001278 19 6 0.000000364 -0.000001960 -0.000000809 20 6 0.000000005 0.000001376 -0.000000159 21 6 -0.000000873 -0.000003331 0.000003626 22 6 0.000000604 -0.000002608 -0.000001714 23 6 0.000000113 -0.000000246 -0.000000758 24 6 0.000000214 0.000000648 -0.000000803 25 6 -0.000001346 -0.000000698 0.000005268 26 6 0.000000237 -0.000000024 -0.000000934 27 6 0.000000012 0.000002592 -0.000000506 28 6 -0.000000014 0.000001131 -0.000000375 29 6 -0.000000232 0.000003770 -0.000000015 30 6 -0.000000138 0.000003115 -0.000000054 31 6 -0.000000168 0.000004287 0.000000336 32 1 0.000000705 -0.000001948 -0.000002531 33 1 -0.000000347 -0.000001678 0.000001724 34 1 -0.000000050 -0.000003395 0.000000739 35 1 0.000000579 0.000002309 -0.000002724 36 1 0.000000788 0.000001339 -0.000003368 37 1 0.000001091 0.000000751 -0.000004632 38 1 -0.000000538 0.000001399 0.000001929 39 1 -0.000000197 0.000002618 0.000000387 40 1 0.000000409 -0.000003270 -0.000001228 41 1 -0.000000130 0.000002688 0.000000054 42 1 -0.000000609 -0.000004522 0.000003109 43 1 0.000000557 -0.000003449 -0.000001662 44 1 -0.000001550 0.000000365 0.000006362 45 1 0.000000368 -0.000001489 -0.000001269 46 1 -0.000000010 0.000003093 -0.000000404 47 1 0.000000117 0.000000650 -0.000000513 48 1 -0.000000294 0.000005268 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006362 RMS 0.000001917 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 0.000000051 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= 6.82D-12 DEPred=-1.76D-11 R=-3.88D-01 Trust test=-3.88D-01 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-4.99467190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.904458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573185 2.602388 2 9 0 -3.555964 -0.942248 1.735049 3 9 0 -6.925347 -0.954849 -1.503790 4 8 0 -0.782274 0.312669 -1.216046 5 7 0 -2.180268 1.986193 0.808032 6 7 0 1.562382 -1.045280 0.237841 7 7 0 -1.971437 2.726858 -0.301251 8 7 0 -3.793151 3.458442 0.801932 9 7 0 8.655570 0.780443 -1.744285 10 6 0 -1.502347 -0.185908 -0.116574 11 6 0 -0.864624 -1.548216 0.272387 12 6 0 -1.373791 0.812789 1.053165 13 6 0 -2.968285 -0.396086 -0.486351 14 6 0 -0.773474 -2.475662 -0.936040 15 6 0 0.490709 -1.367175 0.889008 16 6 0 -3.929218 -0.766690 0.446885 17 6 0 -3.407853 -0.222488 -1.795840 18 6 0 2.654872 -0.936550 1.066531 19 6 0 -5.260996 -0.960848 0.140634 20 6 0 -4.735431 -0.407301 -2.156517 21 6 0 -3.275392 2.425752 1.441466 22 6 0 2.395059 -1.185993 2.386774 23 6 0 -5.638982 -0.773565 -1.176837 24 6 0 3.951074 -0.572954 0.484815 25 6 0 -2.963669 3.596881 -0.256585 26 6 0 5.120251 -0.544693 1.252210 27 6 0 4.025834 -0.245080 -0.872688 28 6 0 6.330426 -0.196269 0.684976 29 6 0 5.231501 0.104043 -1.451117 30 6 0 6.392594 0.130825 -0.673640 31 6 0 7.641060 0.489407 -1.264449 32 1 0 -1.520560 -1.988218 1.024418 33 1 0 -0.330041 1.111103 1.134359 34 1 0 -1.696941 0.379137 1.994454 35 1 0 -0.096418 -2.052520 -1.673594 36 1 0 -1.753607 -2.609450 -1.390736 37 1 0 -0.395711 -3.450317 -0.632510 38 1 0 -1.018354 1.250848 -1.305937 39 1 0 -2.679197 0.058482 -2.541336 40 1 0 -5.972368 -1.243627 0.900856 41 1 0 -5.069654 -0.271763 -3.174077 42 1 0 -3.644139 1.973924 2.347059 43 1 0 3.069482 -1.163989 3.225224 44 1 0 -3.084413 4.355383 -1.011587 45 1 0 5.089825 -0.802532 2.301313 46 1 0 3.122177 -0.267607 -1.463126 47 1 0 7.229048 -0.178205 1.284236 48 1 0 5.281140 0.356907 -2.500313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720031 4.673647 0.000000 4 O 4.523474 4.239945 6.279072 0.000000 5 N 4.942820 3.365660 6.042352 2.975224 0.000000 6 N 2.557727 5.333827 8.665045 3.074934 4.849987 7 N 5.855507 4.485486 6.288266 2.842406 1.350076 8 N 7.009355 4.504779 5.882528 4.799323 2.183792 9 N 9.330047 12.813859 15.679096 9.464182 11.197479 10 C 3.789016 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122481 6.343442 2.384346 3.809184 12 C 3.545654 2.882187 6.362573 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411106 2.823411 14 C 3.953874 4.150702 6.362448 2.802369 4.992895 15 C 1.743993 4.155948 7.803421 2.978860 4.287860 16 C 5.207840 1.352592 3.580129 3.719357 3.281405 17 C 6.196308 3.606545 3.604776 2.741572 3.628413 18 C 2.534032 6.246714 9.919047 4.310995 5.655778 19 C 6.517452 2.334446 2.339708 4.849884 4.315246 20 C 7.349436 4.101414 2.349807 4.126778 4.587616 21 C 5.786425 3.392394 5.781450 4.212260 1.339309 22 C 1.710950 5.991563 10.102469 5.032071 5.786951 23 C 7.459576 3.584201 1.339588 4.976852 4.849605 24 C 3.972344 7.619389 11.063315 5.107038 6.651847 25 C 6.974167 4.992105 6.161872 4.057721 2.083613 26 C 4.695259 8.698729 12.363664 6.455010 7.739526 27 C 4.961883 8.047981 10.992289 4.852513 6.805814 28 C 6.066075 9.969947 13.456659 7.379932 8.786934 29 C 6.276552 9.405632 12.202990 6.021982 7.973742 30 C 6.749781 10.292088 13.387882 7.197638 8.895600 31 C 8.172932 11.679896 14.639787 8.425327 10.148598 32 H 2.789927 2.396230 6.055692 3.295273 4.034598 33 H 3.242046 3.870873 7.397706 2.523175 2.072586 34 H 3.183085 2.295499 6.430665 3.338914 2.055196 35 H 4.383785 4.981969 6.918670 2.504769 5.178040 36 H 4.821767 3.974744 5.431149 3.084280 5.112392 37 H 3.909439 4.677921 7.044334 3.827533 5.900461 38 H 5.133301 4.527332 6.308471 0.971594 2.521833 39 H 6.389699 4.478577 4.486996 2.327944 3.896570 40 H 6.934933 2.574046 2.602669 5.817251 4.982004 41 H 8.297132 5.180765 2.588447 4.749430 5.413326 42 H 5.647105 2.981005 5.845774 4.862690 2.124070 43 H 2.443400 6.794581 11.059111 6.061470 6.582275 44 H 7.928052 5.985922 6.572184 4.656736 3.121146 45 H 4.425355 8.665439 12.604220 6.935202 7.928501 46 H 4.888332 7.435121 10.071082 3.955061 6.193036 47 H 6.764523 10.821436 14.447254 8.406762 9.666779 48 H 7.096622 9.885368 12.317146 6.198087 8.323000 6 7 8 9 10 6 N 0.000000 7 N 5.196877 0.000000 8 N 7.020217 2.251859 0.000000 9 N 7.587846 10.899732 12.985590 0.000000 10 C 3.202608 2.956071 4.401445 10.332790 0.000000 11 C 2.478810 4.453129 5.824372 10.006184 1.553662 12 C 3.569073 2.419770 3.593870 10.412245 1.543442 13 C 4.633881 3.283405 4.146983 11.750771 1.526396 14 C 2.979969 5.376271 6.881321 10.008114 2.538849 15 C 1.294650 4.923412 6.453341 8.843724 2.525640 16 C 5.502634 4.074002 4.242206 12.867468 2.558222 17 C 5.432870 3.604959 4.521739 12.105151 2.540123 18 C 1.375530 6.057568 7.807879 6.845226 4.386989 19 C 6.824593 4.961414 4.703403 14.151177 3.846314 20 C 6.767749 4.572158 4.958254 13.449891 3.829258 21 C 6.074606 2.197277 1.320427 12.458086 3.520220 22 C 2.308910 6.449974 7.897875 7.754129 4.738850 23 C 7.344031 5.144949 5.023196 14.389967 4.310597 24 C 2.447435 6.825160 8.736461 5.378926 5.500117 25 C 6.502250 1.320401 1.351911 12.047916 4.057654 26 C 3.733358 7.962935 9.781440 4.820109 6.772083 27 C 2.818189 6.717605 8.812318 4.821393 5.579964 28 C 4.863640 8.856538 10.763708 3.501653 7.873686 29 C 4.199519 7.751366 9.888001 3.502529 6.870938 30 C 5.054203 8.765562 10.816642 2.586377 7.920905 31 C 6.446896 9.916353 11.992760 1.159385 9.239890 32 H 3.318489 4.918601 5.905953 10.903432 2.133194 33 H 3.005827 2.714005 4.196860 9.441246 2.149738 34 H 3.967095 3.295058 3.911307 11.014250 2.193988 35 H 2.723919 5.314272 7.082709 9.199346 2.808058 36 H 4.011817 5.450744 6.766598 10.952959 2.749577 37 H 3.221155 6.383584 7.831422 10.052913 3.485284 38 H 3.783603 2.023949 4.125056 9.695268 1.926941 39 H 5.189712 3.555156 4.896740 11.385668 2.706321 40 H 7.566465 5.763441 5.183457 15.002340 4.704787 41 H 7.498228 5.181101 5.599333 13.839553 4.699082 42 H 6.377480 3.221550 2.147887 13.017155 3.914285 43 H 3.348119 7.279121 8.621772 7.725362 5.746815 44 H 7.233321 2.096517 2.143750 12.294073 4.891554 45 H 4.093861 8.312121 9.965505 5.620250 7.048626 46 H 2.435370 6.021767 8.175310 5.638785 4.817271 47 H 5.827338 9.777632 11.616656 3.482228 8.843053 48 H 4.826259 7.940555 10.142342 3.483926 7.210586 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056804 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167486 3.064725 1.389845 3.846009 4.482389 17 C 3.535976 3.650484 1.392163 3.571554 4.870061 18 C 3.659461 4.392094 5.858622 4.258253 2.213720 19 C 4.437392 4.369080 2.443070 4.857133 5.814402 20 C 4.710033 4.805341 2.431540 4.633010 6.124469 21 C 4.792804 2.523592 3.431263 5.994664 5.373548 22 C 3.902226 4.469661 6.135492 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160260 6.495629 24 C 4.918050 5.531500 6.989420 5.287768 3.573274 25 C 5.581920 3.463282 3.999575 6.491101 6.155238 26 C 6.147019 6.637391 8.274606 6.576707 4.716042 27 C 5.189021 5.829575 7.006409 5.292719 4.106066 28 C 7.332581 7.778735 9.374325 7.634706 5.959442 29 C 6.546997 7.099551 8.271481 6.555907 5.487784 30 C 7.508752 7.985215 9.377567 7.629886 6.286344 31 C 8.880340 9.313616 10.674631 8.927703 7.694920 32 H 1.090598 2.804997 2.629300 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165102 2.622153 34 H 2.715319 1.085590 2.893386 4.194099 3.009556 35 H 2.152047 4.156548 3.521497 1.086941 2.716863 36 H 2.163905 4.222396 2.681853 1.088718 3.431826 37 H 2.157940 4.687453 3.995977 1.088480 2.727680 38 H 3.217064 2.425612 2.680736 3.752821 3.734849 39 H 3.713649 3.897884 2.124422 3.553961 4.883447 40 H 5.155269 5.039737 3.415726 5.649831 6.464268 41 H 5.584776 5.718849 3.413953 5.321949 6.973250 42 H 4.943221 2.859524 3.755255 6.230431 5.512333 43 H 4.933971 5.326178 7.128822 5.814200 3.485580 44 H 6.436500 4.442905 4.781822 7.211749 7.010094 45 H 6.334670 6.778308 8.536358 6.903484 4.844099 46 H 4.532830 5.264285 6.169630 4.508817 3.696784 47 H 8.270931 8.662811 10.352201 8.616745 6.853836 48 H 7.006267 7.557985 8.525025 6.865038 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615366 6.742380 0.000000 19 C 1.380260 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407106 4.184600 6.827422 4.135679 4.806599 22 C 6.628383 7.217782 1.368491 7.981918 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882765 7.712199 1.466539 9.226655 9.080719 25 C 4.524148 4.141762 7.339662 5.119413 4.773087 26 C 9.087944 9.062173 2.503222 10.448879 10.429419 27 C 8.080607 7.490822 2.473507 9.369331 8.856314 28 C 10.278248 10.049339 3.768726 11.629358 11.426803 29 C 9.395710 8.652392 3.749720 10.665841 10.004939 30 C 10.421176 9.870811 4.258878 11.732900 11.239281 31 C 11.763409 11.084568 5.685850 13.059118 12.440957 32 H 2.761758 3.825380 4.306044 3.978370 4.790933 33 H 4.117379 4.453926 3.620386 5.440109 5.704637 34 H 2.948042 4.201845 4.640082 4.234937 5.203986 35 H 4.565102 3.785441 4.040207 5.581760 4.945746 36 H 3.392035 2.932273 5.317090 4.167105 3.785123 37 H 4.566467 4.565656 4.302537 5.519621 5.515045 38 H 3.951706 2.849637 4.889366 4.998418 4.158078 39 H 3.342594 1.079652 6.516064 3.859752 2.143161 40 H 2.146629 3.858968 8.634293 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347073 4.695068 7.056072 4.011910 5.209928 43 H 7.540479 8.249447 2.209884 8.885541 9.510646 44 H 5.392260 4.655810 8.078522 5.858962 5.169128 45 H 9.207786 9.451647 2.733430 10.575116 10.796486 46 H 7.322527 6.538656 2.658011 8.563307 7.889380 47 H 11.205105 11.073955 4.641720 12.566684 12.451507 48 H 9.735458 8.736737 4.614400 10.947498 10.051562 21 22 23 24 25 21 C 0.000000 22 C 6.789133 0.000000 23 C 4.762111 8.798592 0.000000 24 C 7.882210 2.532677 9.735015 0.000000 25 C 2.086167 7.653704 5.206243 8.108691 0.000000 26 C 8.907648 3.020790 11.032395 1.398810 9.207543 27 C 8.111508 3.764152 9.684032 1.398536 7.999587 28 C 9.985941 4.400317 12.127092 2.417286 10.082397 29 C 9.280334 4.943582 10.909300 2.417778 8.988194 30 C 10.159248 5.203886 12.076007 2.792551 9.986347 31 C 11.412289 6.607490 13.340251 4.219541 11.096507 32 H 4.768281 4.222754 4.825174 5.677405 5.909050 33 H 3.240017 3.777746 6.089208 4.646064 3.879409 34 H 2.643092 4.398637 5.188978 5.923308 4.126215 35 H 6.313827 4.841995 5.709861 4.819755 6.491901 36 H 5.974150 5.788544 4.302600 6.341009 6.424103 37 H 6.864556 4.693787 5.912122 5.331245 7.509909 38 H 3.744710 5.587995 5.046298 5.588225 3.223238 39 H 4.671416 7.182135 3.363702 7.315518 4.221526 40 H 4.585878 8.498535 2.156133 9.954778 5.815708 41 H 5.639078 9.353118 2.136565 9.739187 5.283308 42 H 1.077135 6.816051 4.893458 8.224464 3.142609 43 H 7.505029 1.076257 9.765650 2.938771 8.437286 44 H 3.126887 8.501783 5.732298 8.719278 1.077002 45 H 9.007664 2.723253 11.278549 2.156183 9.526617 46 H 7.524608 4.024160 8.780425 2.138874 7.309413 47 H 10.823520 5.059513 13.114783 3.397059 10.978018 48 H 9.645309 5.881635 11.057966 3.397750 9.138305 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115556 8.060043 7.489737 8.366107 33 H 5.697476 4.984086 6.802426 6.215272 7.030194 34 H 6.919429 6.431198 8.153800 7.742800 8.521794 35 H 6.168266 4.571789 7.093155 5.752128 6.919116 36 H 7.648419 6.265824 8.688130 7.493892 8.624611 37 H 6.513114 5.466378 7.587194 6.705901 7.675112 38 H 6.888436 5.279141 7.749997 6.355857 7.521728 39 H 8.694032 6.916211 9.573259 7.985599 9.262338 40 H 11.120169 10.203264 12.349183 11.527128 12.540352 41 H 11.113086 9.382165 12.035773 10.451011 11.738713 42 H 9.184588 8.609252 10.342350 9.833594 10.642257 43 H 2.912381 4.307190 4.245362 5.305695 5.284010 44 H 9.821000 8.469898 10.594106 9.349947 10.381462 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347409 3.321930 0.000000 34 H 9.890950 2.564460 1.773120 0.000000 35 H 8.154591 3.051489 4.236472 4.682864 0.000000 36 H 9.893363 2.504637 4.716477 4.516014 1.771004 37 H 8.972762 2.479603 4.892105 4.822744 1.768409 38 H 8.692926 4.021730 2.539360 3.480366 3.449258 39 H 10.407874 4.271536 4.487458 4.651993 3.446745 40 H 13.893069 4.515338 6.118425 4.701977 6.465980 41 H 12.875881 5.759310 6.552776 6.205850 5.491414 42 H 11.941629 4.685887 3.632953 2.541506 6.705537 43 H 6.617418 5.156684 4.593966 5.158956 5.900071 44 H 11.403749 6.843408 4.766236 5.174156 7.101239 45 H 4.570839 6.836191 5.865043 6.895701 6.652779 46 H 4.586158 5.541064 4.534929 5.966326 3.686403 47 H 2.666694 8.938640 7.669720 8.971529 8.119376 48 H 2.667234 8.011645 6.727927 8.300424 5.950372 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930609 4.789795 0.000000 39 H 3.049337 4.601043 2.388796 0.000000 40 H 4.991474 6.190299 5.969472 4.938538 0.000000 41 H 4.431846 6.197461 4.713950 2.494737 4.285381 42 H 6.209069 6.989457 4.556530 5.338205 4.226675 43 H 6.830713 5.667184 6.563023 8.233770 9.336171 44 H 7.100964 8.264489 3.740773 4.579049 6.583816 45 H 7.983028 6.760857 7.385016 9.195123 11.159209 46 H 5.409504 4.816130 4.412982 5.909722 9.447316 47 H 9.682691 8.515725 8.761896 10.623763 13.249886 48 H 7.714797 7.085921 6.473738 7.966034 11.864700 41 42 43 44 45 41 H 0.000000 42 H 6.128470 0.000000 43 H 10.391952 7.462599 0.000000 44 H 5.479783 4.155135 9.288943 0.000000 45 H 11.553208 9.164765 2.250788 10.217512 0.000000 46 H 8.368600 8.082388 4.773563 7.752270 4.281213 47 H 13.082178 11.134965 4.694805 11.497465 2.449593 48 H 10.391733 10.284569 6.323475 9.390772 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212670143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814444422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2282 2025. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 807 237. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000736 -0.000003454 -0.000002022 2 9 0.000000474 -0.000003622 -0.000000957 3 9 0.000000199 -0.000000252 -0.000000804 4 8 -0.000000141 0.000001282 0.000000605 5 7 -0.000000840 -0.000001907 0.000003104 6 7 0.000000270 0.000000142 -0.000001474 7 7 -0.000000813 -0.000000067 0.000004090 8 7 -0.000001407 -0.000002656 0.000005059 9 7 -0.000000356 0.000005296 0.000000716 10 6 0.000000042 -0.000000379 -0.000000001 11 6 0.000000491 -0.000000678 -0.000002009 12 6 -0.000000297 -0.000002083 0.000001254 13 6 0.000000120 -0.000000369 -0.000000143 14 6 0.000000769 0.000001125 -0.000003225 15 6 0.000000439 -0.000000971 -0.000001839 16 6 0.000000210 -0.000001941 -0.000000793 17 6 -0.000000092 0.000001349 -0.000000032 18 6 0.000000408 -0.000000651 -0.000001340 19 6 0.000000231 -0.000001985 -0.000000984 20 6 -0.000000042 0.000001412 -0.000000155 21 6 -0.000000656 -0.000002876 0.000003768 22 6 0.000000395 -0.000002402 -0.000001568 23 6 0.000000206 -0.000000299 -0.000000468 24 6 0.000000157 0.000000665 -0.000000957 25 6 -0.000001164 -0.000000580 0.000005340 26 6 0.000000203 -0.000000006 -0.000000874 27 6 -0.000000015 0.000002537 -0.000000346 28 6 0.000000162 0.000001232 -0.000000606 29 6 -0.000000073 0.000003780 -0.000000012 30 6 -0.000000093 0.000003058 -0.000000022 31 6 -0.000000377 0.000004370 0.000000438 32 1 0.000000684 -0.000001927 -0.000002537 33 1 -0.000000342 -0.000001701 0.000001679 34 1 -0.000000047 -0.000003289 0.000000785 35 1 0.000000548 0.000002264 -0.000002682 36 1 0.000000746 0.000001332 -0.000003397 37 1 0.000001096 0.000000731 -0.000004620 38 1 -0.000000522 0.000001533 0.000001939 39 1 -0.000000198 0.000002624 0.000000360 40 1 0.000000464 -0.000003265 -0.000001269 41 1 -0.000000114 0.000002698 0.000000045 42 1 -0.000000524 -0.000004458 0.000003065 43 1 0.000000524 -0.000003440 -0.000001637 44 1 -0.000001570 0.000000355 0.000006358 45 1 0.000000366 -0.000001473 -0.000001255 46 1 -0.000000042 0.000003067 -0.000000412 47 1 0.000000080 0.000000654 -0.000000520 48 1 -0.000000297 0.000005226 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006358 RMS 0.000001917 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 0.000000053 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= 5.91D-12 DEPred=-1.90D-11 R=-3.10D-01 Trust test=-3.10D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-5.54241482D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850071D-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 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 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0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92978 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 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0.00000 -0.00000 -0.00000 -3.13887 D102 0.00939 -0.00000 0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 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=-2.122929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573138 2.602395 2 9 0 -3.555970 -0.942289 1.735036 3 9 0 -6.925332 -0.954866 -1.503825 4 8 0 -0.782270 0.312700 -1.216019 5 7 0 -2.180296 1.986194 0.808061 6 7 0 1.562389 -1.045273 0.237840 7 7 0 -1.971446 2.726882 -0.301204 8 7 0 -3.793206 3.458414 0.801938 9 7 0 8.655591 0.780364 -1.744316 10 6 0 -1.502350 -0.185894 -0.116560 11 6 0 -0.864618 -1.548201 0.272392 12 6 0 -1.373813 0.812793 1.053191 13 6 0 -2.968283 -0.396080 -0.486351 14 6 0 -0.773464 -2.475637 -0.936042 15 6 0 0.490714 -1.367154 0.889011 16 6 0 -3.929218 -0.766712 0.446873 17 6 0 -3.407845 -0.222461 -1.795839 18 6 0 2.654879 -0.936532 1.066529 19 6 0 -5.260992 -0.960879 0.140610 20 6 0 -4.735419 -0.407281 -2.156527 21 6 0 -3.275445 2.425725 1.441472 22 6 0 2.395063 -1.185949 2.386777 23 6 0 -5.638972 -0.773574 -1.176859 24 6 0 3.951084 -0.572953 0.484808 25 6 0 -2.963694 3.596886 -0.256552 26 6 0 5.120255 -0.544654 1.252211 27 6 0 4.025852 -0.245134 -0.872707 28 6 0 6.330433 -0.196250 0.684970 29 6 0 5.231522 0.103968 -1.451143 30 6 0 6.392609 0.130787 -0.673659 31 6 0 7.641079 0.489347 -1.264474 32 1 0 -1.520551 -1.988212 1.024420 33 1 0 -0.330067 1.111115 1.134399 34 1 0 -1.696970 0.379130 1.994473 35 1 0 -0.096413 -2.052485 -1.673595 36 1 0 -1.753597 -2.609429 -1.390737 37 1 0 -0.395692 -3.450291 -0.632519 38 1 0 -1.018349 1.250881 -1.305899 39 1 0 -2.679187 0.058532 -2.541325 40 1 0 -5.972365 -1.243680 0.900822 41 1 0 -5.069638 -0.271726 -3.174086 42 1 0 -3.644208 1.973877 2.347048 43 1 0 3.069485 -1.163935 3.225228 44 1 0 -3.084431 4.355398 -1.011545 45 1 0 5.089822 -0.802447 2.301325 46 1 0 3.122200 -0.267689 -1.463152 47 1 0 7.229050 -0.178157 1.284237 48 1 0 5.281167 0.356788 -2.500349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720037 4.673647 0.000000 4 O 4.523452 4.239944 6.279074 0.000000 5 N 4.942798 3.365675 6.042352 2.975224 0.000000 6 N 2.557727 5.333835 8.665044 3.074935 4.850014 7 N 5.855475 4.485510 6.288287 2.842411 1.350076 8 N 7.009340 4.504790 5.882500 4.799313 2.183792 9 N 9.330047 12.813885 15.679096 9.464198 11.197549 10 C 3.789003 2.866687 5.650182 1.405675 2.456114 11 C 2.830616 3.122471 6.343441 2.384345 3.809185 12 C 3.545632 2.882192 6.362571 2.397776 1.444774 13 C 4.969484 2.361838 4.123801 2.411107 2.823412 14 C 3.953885 4.150680 6.362437 2.802372 4.992895 15 C 1.743993 4.155950 7.803422 2.978851 4.287865 16 C 5.207841 1.352592 3.580129 3.719357 3.281414 17 C 6.196305 3.606545 3.604776 2.741574 3.628405 18 C 2.534033 6.246725 9.919048 4.310986 5.655798 19 C 6.517456 2.334446 2.339707 4.849886 4.315253 20 C 7.349437 4.101414 2.349807 4.126780 4.587609 21 C 5.786413 3.392402 5.781423 4.212251 1.339309 22 C 1.710950 5.991571 10.102472 5.032051 5.786946 23 C 7.459579 3.584201 1.339588 4.976854 4.849605 24 C 3.972344 7.619405 11.063315 5.107038 6.651882 25 C 6.974141 4.992125 6.161876 4.057717 2.083613 26 C 4.695259 8.698741 12.363664 6.454999 7.739541 27 C 4.961884 8.048004 10.992291 4.852534 6.805886 28 C 6.066075 9.969963 13.456658 7.379928 8.786963 29 C 6.276553 9.405658 12.202992 6.022006 7.973821 30 C 6.749782 10.292110 13.387882 7.197648 8.895658 31 C 8.172933 11.679920 14.639787 8.425340 10.148663 32 H 2.789931 2.396218 6.055699 3.295273 4.034597 33 H 3.242011 3.870876 7.397704 2.523176 2.072585 34 H 3.183074 2.295503 6.430661 3.338914 2.055196 35 H 4.383794 4.981951 6.918651 2.504771 5.178042 36 H 4.821776 3.974715 5.431134 3.084289 5.112390 37 H 3.909459 4.677900 7.044326 3.827534 5.900462 38 H 5.133269 4.527339 6.308483 0.971594 2.521832 39 H 6.389694 4.478577 4.486996 2.327946 3.896558 40 H 6.934939 2.574046 2.602669 5.817252 4.982015 41 H 8.297133 5.180765 2.588447 4.749431 5.413316 42 H 5.647104 2.981001 5.845727 4.862679 2.124070 43 H 2.443399 6.794590 11.059115 6.061448 6.582265 44 H 7.928023 5.985945 6.572196 4.656732 3.121146 45 H 4.425354 8.665446 12.604218 6.935180 7.928491 46 H 4.888334 7.435148 10.071086 3.955100 6.193130 47 H 6.764522 10.821449 14.447252 8.406752 9.666796 48 H 7.096623 9.885397 12.317148 6.198123 8.323099 6 7 8 9 10 6 N 0.000000 7 N 5.196895 0.000000 8 N 7.020242 2.251859 0.000000 9 N 7.587846 10.899790 12.985681 0.000000 10 C 3.202617 2.956079 4.401436 10.332813 0.000000 11 C 2.478809 4.453134 5.824365 10.006184 1.553662 12 C 3.569102 2.419770 3.593870 10.412303 1.543442 13 C 4.633886 3.283421 4.146964 11.750785 1.526396 14 C 2.979958 5.376279 6.881306 10.008094 2.538848 15 C 1.294650 4.923411 6.453345 8.843725 2.525639 16 C 5.502639 4.074026 4.242200 12.867485 2.558221 17 C 5.432872 3.604968 4.521702 12.105156 2.540123 18 C 1.375531 6.057572 7.807903 6.845227 4.386993 19 C 6.824596 4.961440 4.703392 14.151189 3.846313 20 C 6.767748 4.572171 4.958213 13.449891 3.829258 21 C 6.074636 2.197278 1.320427 12.458174 3.520211 22 C 2.308910 6.449952 7.897879 7.754130 4.738843 23 C 7.344031 5.144969 5.023168 14.389971 4.310597 24 C 2.447436 6.825180 8.736504 5.378927 5.500127 25 C 6.502269 1.320401 1.351911 12.047989 4.057653 26 C 3.733360 7.962930 9.781466 4.820109 6.772085 27 C 2.818189 6.717669 8.812399 4.821393 5.579990 28 C 4.863642 8.856548 10.763750 3.501652 7.873693 29 C 4.199519 7.751438 9.888093 3.502529 6.870965 30 C 5.054204 8.765606 10.816714 2.586377 7.920923 31 C 6.446897 9.916405 11.992843 1.159385 9.239910 32 H 3.318487 4.918607 5.905946 10.903430 2.133194 33 H 3.005863 2.713998 4.196865 9.441316 2.149738 34 H 3.967128 3.295058 3.911309 11.014312 2.193989 35 H 2.723910 5.314278 7.082694 9.199327 2.808057 36 H 4.011809 5.450757 6.766576 10.952941 2.749578 37 H 3.221136 6.383591 7.831410 10.052874 3.485283 38 H 3.783604 2.023953 4.125047 9.695293 1.926942 39 H 5.189713 3.555156 4.896697 11.385670 2.706322 40 H 7.566467 5.763469 5.183455 15.002354 4.704786 41 H 7.498226 5.181109 5.599285 13.839547 4.699083 42 H 6.377514 3.221550 2.147886 13.017250 3.914272 43 H 3.348119 7.279091 8.621773 7.725363 5.746807 44 H 7.233336 2.096517 2.143750 12.294143 4.891554 45 H 4.093863 8.312089 9.965504 5.620250 7.048619 46 H 2.435369 6.021861 8.175409 5.638785 4.817308 47 H 5.827339 9.777627 11.616685 3.482228 8.843056 48 H 4.826258 7.940654 10.142457 3.483926 7.210622 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056797 0.000000 15 C 1.499975 2.873253 3.846982 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845992 4.482390 17 C 3.535981 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392115 5.858624 4.258248 2.213720 19 C 4.437388 4.369081 2.443070 4.857116 5.814403 20 C 4.710037 4.805337 2.431539 4.633009 6.124470 21 C 4.792799 2.523592 3.431244 5.994650 5.373556 22 C 3.902226 4.469659 6.135490 4.769065 2.429543 23 C 5.049240 5.067668 2.784220 5.160249 6.495630 24 C 4.918050 5.531535 6.989426 5.287757 3.573275 25 C 5.581919 3.463282 3.999576 6.491098 6.155237 26 C 6.147020 6.637408 8.274607 6.576707 4.716043 27 C 5.189021 5.829638 7.006425 5.292693 4.106066 28 C 7.332582 7.778764 9.374329 7.634700 5.959443 29 C 6.546996 7.099618 8.271498 6.555879 5.487785 30 C 7.508752 7.985265 9.377578 7.629869 6.286345 31 C 8.880340 9.313671 10.674644 8.927684 7.694921 32 H 1.090598 2.804993 2.629305 2.153864 2.109321 33 H 2.846183 1.088576 3.443639 4.165107 2.622158 34 H 2.715322 1.085590 2.893384 4.194100 3.009570 35 H 2.152047 4.156553 3.521486 1.086941 2.716864 36 H 2.163905 4.222395 2.681845 1.088718 3.431826 37 H 2.157940 4.687454 3.995972 1.088480 2.727679 38 H 3.217062 2.425609 2.680743 3.752825 3.734837 39 H 3.713658 3.897878 2.124422 3.553973 4.883448 40 H 5.155263 5.039740 3.415726 5.649810 6.464269 41 H 5.584782 5.718843 3.413953 5.321952 6.973252 42 H 4.943212 2.859524 3.755225 6.230411 5.512344 43 H 4.933971 5.326171 7.128819 5.814206 3.485580 44 H 6.436500 4.442904 4.781826 7.211748 7.010091 45 H 6.334672 6.778305 8.536353 6.903494 4.844101 46 H 4.532829 5.264366 6.169652 4.508778 3.696784 47 H 8.270932 8.662830 10.352201 8.616745 6.853837 48 H 7.006265 7.558065 8.525047 6.865002 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615372 6.742378 0.000000 19 C 1.380260 2.780153 7.969877 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407096 4.184567 6.827452 4.135665 4.806563 22 C 6.628387 7.217778 1.368491 7.981923 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882775 7.712199 1.466539 9.226662 9.080717 25 C 4.524161 4.141749 7.339672 5.119427 4.773077 26 C 9.087950 9.062168 2.503222 10.448884 10.429414 27 C 8.080624 7.490830 2.473507 9.369342 8.856317 28 C 10.278257 10.049336 3.768727 11.629364 11.426799 29 C 9.395728 8.652400 3.749720 10.665853 10.004942 30 C 10.421190 9.870814 4.258879 11.732910 11.239280 31 C 11.763425 11.084571 5.685850 13.059129 12.440956 32 H 2.761757 3.825391 4.306044 3.978371 4.790945 33 H 4.117380 4.453923 3.620409 5.440110 5.704634 34 H 2.948042 4.201841 4.640112 4.234936 5.203980 35 H 4.565084 3.785434 4.040203 5.581740 4.945736 36 H 3.392011 2.932279 5.317086 4.167081 3.785123 37 H 4.566452 4.565661 4.302527 5.519606 5.515047 38 H 3.951715 2.849643 4.889355 4.998429 4.158086 39 H 3.342594 1.079652 6.516059 3.859753 2.143161 40 H 2.146629 3.858968 8.634300 1.078866 3.402497 41 H 3.828435 2.159525 8.837021 3.390982 1.079585 42 H 3.347047 4.695027 7.056111 4.011876 5.209879 43 H 7.540484 8.249442 2.209884 8.885547 9.510644 44 H 5.392278 4.655803 8.078526 5.858982 5.169125 45 H 9.207787 9.451638 2.733431 10.575119 10.796479 46 H 7.322548 6.538670 2.658011 8.563321 7.889387 47 H 11.205111 11.073949 4.641720 12.566689 12.451501 48 H 9.735480 8.736749 4.614400 10.947513 10.051568 21 22 23 24 25 21 C 0.000000 22 C 6.789142 0.000000 23 C 4.762083 8.798595 0.000000 24 C 7.882258 2.532677 9.735017 0.000000 25 C 2.086167 7.653690 5.206246 8.108719 0.000000 26 C 8.907679 3.020790 11.032395 1.398810 9.207548 27 C 8.111588 3.764153 9.684037 1.398536 7.999658 28 C 9.985988 4.400317 12.127092 2.417286 10.082418 29 C 9.280424 4.943583 10.909305 2.417778 8.988275 30 C 10.159321 5.203887 12.076010 2.792551 9.986402 31 C 11.412371 6.607491 13.340254 4.219542 11.096572 32 H 4.768273 4.222756 4.825181 5.677404 5.909050 33 H 3.240023 3.777735 6.089207 4.646106 3.879407 34 H 2.643094 4.398649 5.188974 5.923349 4.126216 35 H 6.313815 4.841999 5.709844 4.819746 6.491896 36 H 5.974128 5.788547 4.302586 6.341000 6.424100 37 H 6.864546 4.693794 5.912115 5.331225 7.509906 38 H 3.744702 5.587967 5.046308 5.588225 3.223234 39 H 4.671381 7.182126 3.363702 7.315514 4.221503 40 H 4.585871 8.498543 2.156133 9.954787 5.815728 41 H 5.639038 9.353115 2.136565 9.739182 5.283291 42 H 1.077135 6.816075 4.893413 8.224521 3.142609 43 H 7.505038 1.076257 9.765653 2.938771 8.437266 44 H 3.126886 8.501763 5.732309 8.719299 1.077002 45 H 9.007671 2.723252 11.278546 2.156183 9.526593 46 H 7.524705 4.024162 8.780433 2.138874 7.309509 47 H 10.823555 5.059513 13.114781 3.397059 10.978024 48 H 9.645417 5.881636 11.057974 3.397750 9.138414 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697495 4.984166 6.802459 6.215355 7.030255 34 H 6.919457 6.431261 8.153837 7.742867 8.521848 35 H 6.168267 4.571762 7.093151 5.752101 6.919101 36 H 7.648418 6.265802 8.688126 7.493868 8.624596 37 H 6.513110 5.466331 7.587181 6.705852 7.675080 38 H 6.888419 5.279174 7.749990 6.355894 7.521744 39 H 8.694023 6.916216 9.573252 7.985605 9.262337 40 H 11.120176 10.203276 12.349192 11.527141 12.540364 41 H 11.113078 9.382163 12.035764 10.451008 11.738707 42 H 9.184633 8.609336 10.342409 9.833687 10.642338 43 H 2.912381 4.307192 4.245362 5.305697 5.284011 44 H 9.820996 8.469964 10.594117 9.350025 10.381512 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347475 3.321923 0.000000 34 H 9.891008 2.564455 1.773120 0.000000 35 H 8.154574 3.051489 4.236483 4.682868 0.000000 36 H 9.893346 2.504636 4.716481 4.516008 1.771004 37 H 8.972726 2.479603 4.892109 4.822746 1.768408 38 H 8.692947 4.021730 2.539354 3.480364 3.449260 39 H 10.407874 4.271550 4.487454 4.651989 3.446748 40 H 13.893083 4.515336 6.118427 4.701976 6.465957 41 H 12.875875 5.759323 6.552772 6.205844 5.491406 42 H 11.941718 4.685874 3.632962 2.541508 6.705521 43 H 6.617419 5.156686 4.593949 5.158964 5.900076 44 H 11.403810 6.843410 4.766232 5.174157 7.101234 45 H 4.570839 6.836194 5.865034 6.895711 6.652790 46 H 4.586158 5.541060 4.535032 5.966401 3.686360 47 H 2.666694 8.938641 7.669740 8.971557 8.119377 48 H 2.667235 8.011641 6.728027 8.300502 5.950335 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930621 4.789797 0.000000 39 H 3.049359 4.601057 2.388799 0.000000 40 H 4.991444 6.190278 5.969483 4.938538 0.000000 41 H 4.431853 6.197468 4.713958 2.494736 4.285381 42 H 6.209037 6.989440 4.556521 5.338165 4.226648 43 H 6.830717 5.667194 6.562989 8.233759 9.336181 44 H 7.100966 8.264488 3.740771 4.579029 6.583843 45 H 7.983037 6.760872 7.384982 9.195110 11.159215 46 H 5.409472 4.816064 4.413040 5.909735 9.447330 47 H 9.682691 8.515721 8.761879 10.623752 13.249894 48 H 7.714765 7.085857 6.473794 7.966045 11.864715 41 42 43 44 45 41 H 0.000000 42 H 6.128417 0.000000 43 H 10.391948 7.462623 0.000000 44 H 5.479772 4.155134 9.288916 0.000000 45 H 11.553199 9.164788 2.250784 10.217479 0.000000 46 H 8.368603 8.082482 4.773566 7.752364 4.281213 47 H 13.082168 11.135015 4.694804 11.497461 2.449592 48 H 10.391733 10.284676 6.323477 9.390881 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897532 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1206440881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0808215006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3379 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000548 -0.000003271 -0.000002154 2 9 0.000000284 -0.000003597 -0.000000979 3 9 0.000000207 -0.000000250 -0.000000781 4 8 -0.000000278 0.000001568 0.000000634 5 7 -0.000000476 -0.000001806 0.000002933 6 7 0.000000398 0.000000246 -0.000001322 7 7 -0.000001124 -0.000000441 0.000003986 8 7 -0.000000880 -0.000002116 0.000005270 9 7 -0.000000442 0.000005377 0.000000753 10 6 0.000000000 -0.000000318 -0.000000067 11 6 0.000000514 -0.000000664 -0.000001910 12 6 -0.000000198 -0.000001762 0.000001442 13 6 0.000000018 -0.000000288 -0.000000343 14 6 0.000000726 0.000000939 -0.000003281 15 6 0.000000521 -0.000001178 -0.000001724 16 6 0.000000290 -0.000001957 -0.000000606 17 6 -0.000000025 0.000001330 0.000000088 18 6 0.000000269 -0.000000522 -0.000001279 19 6 0.000000374 -0.000001958 -0.000000802 20 6 0.000000002 0.000001373 -0.000000161 21 6 -0.000000890 -0.000003361 0.000003610 22 6 0.000000612 -0.000002621 -0.000001715 23 6 0.000000112 -0.000000242 -0.000000767 24 6 0.000000221 0.000000648 -0.000000797 25 6 -0.000001375 -0.000000725 0.000005246 26 6 0.000000239 -0.000000025 -0.000000938 27 6 0.000000014 0.000002594 -0.000000514 28 6 -0.000000026 0.000001126 -0.000000366 29 6 -0.000000235 0.000003768 -0.000000012 30 6 -0.000000145 0.000003117 -0.000000060 31 6 -0.000000148 0.000004286 0.000000331 32 1 0.000000706 -0.000001950 -0.000002529 33 1 -0.000000347 -0.000001676 0.000001725 34 1 -0.000000051 -0.000003401 0.000000737 35 1 0.000000579 0.000002311 -0.000002724 36 1 0.000000789 0.000001340 -0.000003366 37 1 0.000001091 0.000000752 -0.000004633 38 1 -0.000000537 0.000001395 0.000001928 39 1 -0.000000197 0.000002617 0.000000386 40 1 0.000000408 -0.000003269 -0.000001227 41 1 -0.000000131 0.000002688 0.000000054 42 1 -0.000000611 -0.000004520 0.000003104 43 1 0.000000559 -0.000003449 -0.000001662 44 1 -0.000001548 0.000000369 0.000006360 45 1 0.000000368 -0.000001489 -0.000001269 46 1 -0.000000011 0.000003093 -0.000000404 47 1 0.000000120 0.000000650 -0.000000512 48 1 -0.000000293 0.000005270 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006360 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000056 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= -6.46D-11 DEPred=-2.12D-11 R= 3.04D+00 Trust test= 3.04D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-6.15395902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88990 0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 -0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92432 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 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0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13206 -0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.331368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573188 2.602387 2 9 0 -3.555964 -0.942246 1.735049 3 9 0 -6.925348 -0.954848 -1.503788 4 8 0 -0.782274 0.312667 -1.216047 5 7 0 -2.180267 1.986192 0.808030 6 7 0 1.562382 -1.045280 0.237841 7 7 0 -1.971437 2.726857 -0.301254 8 7 0 -3.793148 3.458443 0.801932 9 7 0 8.655569 0.780447 -1.744284 10 6 0 -1.502347 -0.185909 -0.116575 11 6 0 -0.864624 -1.548217 0.272387 12 6 0 -1.373790 0.812789 1.053163 13 6 0 -2.968286 -0.396087 -0.486351 14 6 0 -0.773475 -2.475663 -0.936040 15 6 0 0.490708 -1.367176 0.889007 16 6 0 -3.929218 -0.766689 0.446886 17 6 0 -3.407853 -0.222490 -1.795840 18 6 0 2.654872 -0.936551 1.066531 19 6 0 -5.260996 -0.960846 0.140636 20 6 0 -4.735432 -0.407302 -2.156517 21 6 0 -3.275389 2.425754 1.441466 22 6 0 2.395058 -1.185995 2.386774 23 6 0 -5.638983 -0.773565 -1.176835 24 6 0 3.951074 -0.572954 0.484815 25 6 0 -2.963668 3.596881 -0.256587 26 6 0 5.120251 -0.544694 1.252211 27 6 0 4.025833 -0.245078 -0.872687 28 6 0 6.330426 -0.196269 0.684977 29 6 0 5.231500 0.104045 -1.451116 30 6 0 6.392593 0.130827 -0.673639 31 6 0 7.641059 0.489410 -1.264448 32 1 0 -1.520561 -1.988219 1.024417 33 1 0 -0.330040 1.111103 1.134356 34 1 0 -1.696940 0.379137 1.994453 35 1 0 -0.096418 -2.052522 -1.673595 36 1 0 -1.753607 -2.609451 -1.390737 37 1 0 -0.395712 -3.450319 -0.632510 38 1 0 -1.018354 1.250846 -1.305939 39 1 0 -2.679197 0.058480 -2.541337 40 1 0 -5.972368 -1.243624 0.900858 41 1 0 -5.069655 -0.271765 -3.174076 42 1 0 -3.644135 1.973926 2.347060 43 1 0 3.069482 -1.163992 3.225224 44 1 0 -3.084413 4.355382 -1.011589 45 1 0 5.089824 -0.802534 2.301313 46 1 0 3.122176 -0.267604 -1.463125 47 1 0 7.229047 -0.178206 1.284237 48 1 0 5.281139 0.356911 -2.500312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720031 4.673647 0.000000 4 O 4.523475 4.239945 6.279072 0.000000 5 N 4.942821 3.365659 6.042352 2.975224 0.000000 6 N 2.557727 5.333827 8.665045 3.074934 4.849986 7 N 5.855508 4.485485 6.288265 2.842405 1.350076 8 N 7.009356 4.504779 5.882530 4.799324 2.183792 9 N 9.330047 12.813858 15.679096 9.464181 11.197476 10 C 3.789016 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122481 6.343442 2.384346 3.809184 12 C 3.545655 2.882186 6.362573 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411106 2.823411 14 C 3.953873 4.150703 6.362449 2.802368 4.992895 15 C 1.743993 4.155948 7.803421 2.978861 4.287860 16 C 5.207840 1.352592 3.580129 3.719357 3.281404 17 C 6.196308 3.606545 3.604776 2.741572 3.628414 18 C 2.534032 6.246713 9.919047 4.310995 5.655777 19 C 6.517451 2.334446 2.339708 4.849884 4.315246 20 C 7.349436 4.101414 2.349807 4.126778 4.587616 21 C 5.786425 3.392394 5.781452 4.212260 1.339309 22 C 1.710950 5.991562 10.102469 5.032072 5.786951 23 C 7.459575 3.584201 1.339588 4.976852 4.849605 24 C 3.972344 7.619388 11.063315 5.107038 6.651845 25 C 6.974169 4.992104 6.161871 4.057721 2.083613 26 C 4.695259 8.698728 12.363664 6.455010 7.739524 27 C 4.961883 8.047980 10.992290 4.852512 6.805811 28 C 6.066075 9.969946 13.456659 7.379933 8.786932 29 C 6.276552 9.405631 12.202991 6.021981 7.973739 30 C 6.749781 10.292086 13.387882 7.197638 8.895597 31 C 8.172932 11.679895 14.639788 8.425326 10.148595 32 H 2.789927 2.396231 6.055692 3.295273 4.034598 33 H 3.242048 3.870873 7.397706 2.523175 2.072586 34 H 3.183085 2.295499 6.430666 3.338913 2.055196 35 H 4.383784 4.981970 6.918671 2.504769 5.178040 36 H 4.821767 3.974745 5.431150 3.084279 5.112392 37 H 3.909438 4.677922 7.044334 3.827533 5.900461 38 H 5.133302 4.527331 6.308471 0.971594 2.521833 39 H 6.389699 4.478577 4.486996 2.327944 3.896571 40 H 6.934933 2.574046 2.602669 5.817251 4.982004 41 H 8.297132 5.180765 2.588447 4.749429 5.413327 42 H 5.647104 2.981005 5.845777 4.862690 2.124070 43 H 2.443400 6.794580 11.059110 6.061471 6.582275 44 H 7.928054 5.985921 6.572183 4.656736 3.121146 45 H 4.425355 8.665438 12.604220 6.935202 7.928500 46 H 4.888332 7.435120 10.071082 3.955059 6.193032 47 H 6.764523 10.821435 14.447254 8.406762 9.666777 48 H 7.096622 9.885367 12.317146 6.198086 8.322996 6 7 8 9 10 6 N 0.000000 7 N 5.196876 0.000000 8 N 7.020215 2.251859 0.000000 9 N 7.587846 10.899729 12.985585 0.000000 10 C 3.202607 2.956071 4.401446 10.332789 0.000000 11 C 2.478810 4.453129 5.824373 10.006184 1.553662 12 C 3.569072 2.419770 3.593870 10.412242 1.543442 13 C 4.633881 3.283404 4.146984 11.750771 1.526396 14 C 2.979970 5.376271 6.881322 10.008115 2.538849 15 C 1.294650 4.923412 6.453341 8.843724 2.525640 16 C 5.502634 4.074001 4.242207 12.867468 2.558222 17 C 5.432870 3.604958 4.521741 12.105151 2.540123 18 C 1.375530 6.057568 7.807877 6.845226 4.386989 19 C 6.824593 4.961413 4.703404 14.151177 3.846314 20 C 6.767749 4.572157 4.958256 13.449892 3.829258 21 C 6.074604 2.197277 1.320427 12.458082 3.520220 22 C 2.308910 6.449976 7.897875 7.754129 4.738850 23 C 7.344031 5.144948 5.023198 14.389967 4.310597 24 C 2.447435 6.825159 8.736458 5.378926 5.500116 25 C 6.502249 1.320401 1.351911 12.047912 4.057654 26 C 3.733358 7.962935 9.781438 4.820109 6.772083 27 C 2.818189 6.717603 8.812315 4.821393 5.579963 28 C 4.863640 8.856537 10.763705 3.501653 7.873686 29 C 4.199519 7.751363 9.887997 3.502529 6.870937 30 C 5.054203 8.765560 10.816638 2.586377 7.920904 31 C 6.446896 9.916350 11.992756 1.159385 9.239889 32 H 3.318489 4.918601 5.905953 10.903432 2.133194 33 H 3.005825 2.714005 4.196860 9.441243 2.149738 34 H 3.967093 3.295058 3.911307 11.014247 2.193988 35 H 2.723920 5.314271 7.082710 9.199347 2.808058 36 H 4.011817 5.450743 6.766599 10.952960 2.749577 37 H 3.221156 6.383584 7.831423 10.052915 3.485284 38 H 3.783603 2.023949 4.125056 9.695267 1.926941 39 H 5.189712 3.555156 4.896742 11.385669 2.706321 40 H 7.566464 5.763440 5.183457 15.002339 4.704787 41 H 7.498228 5.181100 5.599336 13.839553 4.699082 42 H 6.377478 3.221550 2.147887 13.017150 3.914286 43 H 3.348119 7.279122 8.621772 7.725362 5.746816 44 H 7.233321 2.096517 2.143750 12.294070 4.891554 45 H 4.093861 8.312122 9.965504 5.620250 7.048626 46 H 2.435370 6.021764 8.175306 5.638785 4.817270 47 H 5.827338 9.777632 11.616653 3.482229 8.843053 48 H 4.826259 7.940552 10.142337 3.483926 7.210585 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056805 0.000000 15 C 1.499975 2.873246 3.846981 2.481472 0.000000 16 C 3.167487 3.064725 1.389845 3.846010 4.482389 17 C 3.535976 3.650484 1.392163 3.571554 4.870061 18 C 3.659461 4.392093 5.858621 4.258253 2.213720 19 C 4.437392 4.369080 2.443070 4.857134 5.814402 20 C 4.710033 4.805342 2.431540 4.633010 6.124469 21 C 4.792805 2.523592 3.431264 5.994664 5.373548 22 C 3.902226 4.469661 6.135492 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160261 6.495629 24 C 4.918050 5.531499 6.989419 5.287768 3.573274 25 C 5.581920 3.463282 3.999575 6.491101 6.155238 26 C 6.147019 6.637389 8.274606 6.576708 4.716042 27 C 5.189021 5.829572 7.006408 5.292720 4.106066 28 C 7.332581 7.778734 9.374325 7.634706 5.959442 29 C 6.546997 7.099548 8.271481 6.555908 5.487784 30 C 7.508752 7.985212 9.377567 7.629887 6.286344 31 C 8.880340 9.313614 10.674631 8.927704 7.694920 32 H 1.090598 2.804997 2.629299 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165101 2.622153 34 H 2.715319 1.085590 2.893386 4.194099 3.009555 35 H 2.152047 4.156548 3.521498 1.086941 2.716863 36 H 2.163905 4.222396 2.681853 1.088718 3.431826 37 H 2.157940 4.687453 3.995977 1.088480 2.727680 38 H 3.217064 2.425612 2.680736 3.752821 3.734849 39 H 3.713649 3.897884 2.124422 3.553961 4.883447 40 H 5.155269 5.039737 3.415726 5.649833 6.464268 41 H 5.584776 5.718849 3.413953 5.321949 6.973250 42 H 4.943221 2.859523 3.755256 6.230432 5.512332 43 H 4.933971 5.326178 7.128822 5.814200 3.485580 44 H 6.436500 4.442905 4.781821 7.211749 7.010095 45 H 6.334670 6.778307 8.536358 6.903484 4.844099 46 H 4.532830 5.264282 6.169629 4.508818 3.696784 47 H 8.270931 8.662810 10.352200 8.616746 6.853836 48 H 7.006267 7.557982 8.525025 6.865040 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615365 6.742380 0.000000 19 C 1.380260 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407106 4.184602 6.827420 4.135680 4.806601 22 C 6.628383 7.217783 1.368491 7.981917 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882765 7.712200 1.466539 9.226655 9.080719 25 C 4.524147 4.141762 7.339661 5.119412 4.773088 26 C 9.087944 9.062173 2.503222 10.448879 10.429419 27 C 8.080606 7.490822 2.473507 9.369331 8.856315 28 C 10.278247 10.049339 3.768726 11.629357 11.426803 29 C 9.395709 8.652392 3.749720 10.665840 10.004939 30 C 10.421176 9.870811 4.258878 11.732900 11.239281 31 C 11.763408 11.084568 5.685850 13.059117 12.440957 32 H 2.761758 3.825379 4.306044 3.978370 4.790933 33 H 4.117379 4.453926 3.620384 5.440109 5.704637 34 H 2.948042 4.201845 4.640080 4.234937 5.203986 35 H 4.565103 3.785441 4.040207 5.581761 4.945747 36 H 3.392036 2.932272 5.317090 4.167107 3.785123 37 H 4.566468 4.565656 4.302537 5.519622 5.515045 38 H 3.951706 2.849636 4.889367 4.998417 4.158077 39 H 3.342594 1.079652 6.516064 3.859752 2.143161 40 H 2.146629 3.858968 8.634293 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347074 4.695071 7.056069 4.011912 5.209931 43 H 7.540479 8.249447 2.209884 8.885540 9.510646 44 H 5.392259 4.655811 8.078522 5.858961 5.169128 45 H 9.207786 9.451647 2.733430 10.575116 10.796486 46 H 7.322527 6.538656 2.658011 8.563307 7.889380 47 H 11.205104 11.073955 4.641720 12.566684 12.451507 48 H 9.735458 8.736737 4.614400 10.947498 10.051563 21 22 23 24 25 21 C 0.000000 22 C 6.789132 0.000000 23 C 4.762112 8.798592 0.000000 24 C 7.882208 2.532677 9.735015 0.000000 25 C 2.086167 7.653705 5.206243 8.108690 0.000000 26 C 8.907645 3.020790 11.032395 1.398810 9.207543 27 C 8.111504 3.764152 9.684032 1.398536 7.999584 28 C 9.985938 4.400317 12.127092 2.417286 10.082396 29 C 9.280330 4.943582 10.909300 2.417778 8.988191 30 C 10.159244 5.203886 12.076007 2.792551 9.986344 31 C 11.412285 6.607490 13.340251 4.219541 11.096504 32 H 4.768281 4.222754 4.825173 5.677405 5.909049 33 H 3.240017 3.777746 6.089208 4.646061 3.879409 34 H 2.643092 4.398637 5.188978 5.923305 4.126215 35 H 6.313827 4.841995 5.709862 4.819756 6.491901 36 H 5.974151 5.788544 4.302601 6.341009 6.424103 37 H 6.864557 4.693787 5.912123 5.331246 7.509909 38 H 3.744710 5.587997 5.046297 5.588225 3.223238 39 H 4.671418 7.182135 3.363702 7.315518 4.221527 40 H 4.585879 8.498535 2.156133 9.954777 5.815707 41 H 5.639081 9.353119 2.136565 9.739187 5.283309 42 H 1.077135 6.816050 4.893461 8.224461 3.142609 43 H 7.505029 1.076257 9.765650 2.938771 8.437287 44 H 3.126887 8.501784 5.732297 8.719277 1.077002 45 H 9.007662 2.723253 11.278548 2.156183 9.526617 46 H 7.524605 4.024160 8.780425 2.138874 7.309410 47 H 10.823517 5.059513 13.114783 3.397059 10.978017 48 H 9.645305 5.881635 11.057966 3.397750 9.138301 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115557 8.060043 7.489737 8.366107 33 H 5.697474 4.984083 6.802423 6.215268 7.030190 34 H 6.919427 6.431195 8.153798 7.742797 8.521791 35 H 6.168267 4.571790 7.093155 5.752129 6.919117 36 H 7.648419 6.265825 8.688131 7.493893 8.624611 37 H 6.513115 5.466380 7.587195 6.705903 7.675114 38 H 6.888437 5.279140 7.749997 6.355856 7.521727 39 H 8.694033 6.916211 9.573260 7.985599 9.262338 40 H 11.120168 10.203264 12.349182 11.527127 12.540352 41 H 11.113087 9.382165 12.035774 10.451011 11.738714 42 H 9.184584 8.609248 10.342346 9.833590 10.642253 43 H 2.912381 4.307190 4.245362 5.305695 5.284010 44 H 9.821000 8.469895 10.594105 9.349944 10.381460 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347406 3.321930 0.000000 34 H 9.890947 2.564460 1.773120 0.000000 35 H 8.154592 3.051489 4.236471 4.682864 0.000000 36 H 9.893364 2.504638 4.716477 4.516014 1.771004 37 H 8.972764 2.479603 4.892105 4.822744 1.768409 38 H 8.692925 4.021730 2.539360 3.480366 3.449257 39 H 10.407874 4.271536 4.487458 4.651993 3.446745 40 H 13.893069 4.515338 6.118425 4.701977 6.465981 41 H 12.875882 5.759309 6.552776 6.205851 5.491415 42 H 11.941624 4.685887 3.632952 2.541506 6.705538 43 H 6.617417 5.156684 4.593967 5.158955 5.900071 44 H 11.403746 6.843408 4.766236 5.174156 7.101239 45 H 4.570839 6.836190 5.865042 6.895700 6.652779 46 H 4.586158 5.541064 4.534924 5.966322 3.686404 47 H 2.666694 8.938640 7.669718 8.971526 8.119376 48 H 2.667234 8.011646 6.727923 8.300421 5.950374 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930608 4.789795 0.000000 39 H 3.049336 4.601043 2.388796 0.000000 40 H 4.991476 6.190300 5.969472 4.938538 0.000000 41 H 4.431845 6.197461 4.713950 2.494737 4.285381 42 H 6.209071 6.989458 4.556531 5.338207 4.226677 43 H 6.830713 5.667183 6.563024 8.233770 9.336170 44 H 7.100964 8.264489 3.740773 4.579050 6.583814 45 H 7.983028 6.760857 7.385017 9.195124 11.159208 46 H 5.409505 4.816132 4.412980 5.909721 9.447315 47 H 9.682692 8.515726 8.761897 10.623763 13.249885 48 H 7.714798 7.085924 6.473736 7.966034 11.864699 41 42 43 44 45 41 H 0.000000 42 H 6.128473 0.000000 43 H 10.391952 7.462597 0.000000 44 H 5.479783 4.155135 9.288945 0.000000 45 H 11.553209 9.164762 2.250788 10.217513 0.000000 46 H 8.368601 8.082384 4.773563 7.752267 4.281213 47 H 13.082179 11.134961 4.694805 11.497465 2.449593 48 H 10.391734 10.284564 6.323475 9.390768 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212945717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814720006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1459. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2382 894. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000745 -0.000003461 -0.000002012 2 9 0.000000483 -0.000003624 -0.000000952 3 9 0.000000200 -0.000000252 -0.000000805 4 8 -0.000000136 0.000001266 0.000000601 5 7 -0.000000841 -0.000001921 0.000003111 6 7 0.000000265 0.000000140 -0.000001481 7 7 -0.000000820 -0.000000061 0.000004086 8 7 -0.000001456 -0.000002694 0.000005018 9 7 -0.000000347 0.000005293 0.000000713 10 6 0.000000046 -0.000000377 0.000000006 11 6 0.000000491 -0.000000684 -0.000002011 12 6 -0.000000302 -0.000002099 0.000001247 13 6 0.000000130 -0.000000372 -0.000000136 14 6 0.000000770 0.000001136 -0.000003222 15 6 0.000000429 -0.000000961 -0.000001849 16 6 0.000000206 -0.000001938 -0.000000802 17 6 -0.000000098 0.000001351 -0.000000043 18 6 0.000000419 -0.000000659 -0.000001340 19 6 0.000000220 -0.000001987 -0.000000992 20 6 -0.000000040 0.000001415 -0.000000154 21 6 -0.000000636 -0.000002841 0.000003783 22 6 0.000000386 -0.000002390 -0.000001566 23 6 0.000000209 -0.000000303 -0.000000455 24 6 0.000000150 0.000000665 -0.000000965 25 6 -0.000001131 -0.000000546 0.000005369 26 6 0.000000200 -0.000000005 -0.000000870 27 6 -0.000000017 0.000002534 -0.000000337 28 6 0.000000175 0.000001237 -0.000000615 29 6 -0.000000069 0.000003781 -0.000000015 30 6 -0.000000088 0.000003055 -0.000000016 31 6 -0.000000394 0.000004372 0.000000442 32 1 0.000000683 -0.000001925 -0.000002539 33 1 -0.000000342 -0.000001703 0.000001677 34 1 -0.000000046 -0.000003283 0.000000787 35 1 0.000000547 0.000002262 -0.000002681 36 1 0.000000745 0.000001331 -0.000003398 37 1 0.000001097 0.000000730 -0.000004619 38 1 -0.000000523 0.000001539 0.000001940 39 1 -0.000000198 0.000002625 0.000000360 40 1 0.000000466 -0.000003265 -0.000001270 41 1 -0.000000113 0.000002698 0.000000045 42 1 -0.000000521 -0.000004458 0.000003068 43 1 0.000000522 -0.000003440 -0.000001636 44 1 -0.000001572 0.000000350 0.000006359 45 1 0.000000366 -0.000001472 -0.000001255 46 1 -0.000000042 0.000003066 -0.000000412 47 1 0.000000077 0.000000653 -0.000000521 48 1 -0.000000298 0.000005224 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006359 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000058 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 5.09D-11 DEPred=-2.33D-11 R=-2.18D+00 Trust test=-2.18D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-6.88197301D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.606756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573135 2.602396 2 9 0 -3.555970 -0.942291 1.735035 3 9 0 -6.925331 -0.954867 -1.503827 4 8 0 -0.782270 0.312702 -1.216018 5 7 0 -2.180298 1.986194 0.808063 6 7 0 1.562390 -1.045273 0.237840 7 7 0 -1.971447 2.726883 -0.301201 8 7 0 -3.793209 3.458412 0.801938 9 7 0 8.655593 0.780359 -1.744318 10 6 0 -1.502350 -0.185893 -0.116559 11 6 0 -0.864618 -1.548200 0.272392 12 6 0 -1.373815 0.812793 1.053192 13 6 0 -2.968283 -0.396080 -0.486351 14 6 0 -0.773464 -2.475636 -0.936042 15 6 0 0.490715 -1.367152 0.889012 16 6 0 -3.929218 -0.766714 0.446872 17 6 0 -3.407844 -0.222459 -1.795839 18 6 0 2.654880 -0.936530 1.066529 19 6 0 -5.260992 -0.960881 0.140608 20 6 0 -4.735418 -0.407279 -2.156528 21 6 0 -3.275449 2.425723 1.441473 22 6 0 2.395063 -1.185947 2.386777 23 6 0 -5.638971 -0.773575 -1.176861 24 6 0 3.951084 -0.572953 0.484807 25 6 0 -2.963696 3.596886 -0.256550 26 6 0 5.120255 -0.544652 1.252210 27 6 0 4.025853 -0.245137 -0.872709 28 6 0 6.330434 -0.196250 0.684970 29 6 0 5.231523 0.103964 -1.451144 30 6 0 6.392610 0.130785 -0.673661 31 6 0 7.641080 0.489344 -1.264476 32 1 0 -1.520550 -1.988212 1.024421 33 1 0 -0.330068 1.111115 1.134401 34 1 0 -1.696972 0.379129 1.994474 35 1 0 -0.096413 -2.052483 -1.673595 36 1 0 -1.753596 -2.609428 -1.390736 37 1 0 -0.395691 -3.450290 -0.632520 38 1 0 -1.018348 1.250883 -1.305897 39 1 0 -2.679186 0.058535 -2.541325 40 1 0 -5.972365 -1.243684 0.900820 41 1 0 -5.069636 -0.271723 -3.174087 42 1 0 -3.644213 1.973874 2.347047 43 1 0 3.069486 -1.163932 3.225228 44 1 0 -3.084432 4.355399 -1.011543 45 1 0 5.089822 -0.802442 2.301325 46 1 0 3.122201 -0.267693 -1.463153 47 1 0 7.229050 -0.178155 1.284236 48 1 0 5.281169 0.356781 -2.500351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720038 4.673647 0.000000 4 O 4.523450 4.239944 6.279074 0.000000 5 N 4.942796 3.365676 6.042352 2.975224 0.000000 6 N 2.557727 5.333836 8.665044 3.074935 4.850016 7 N 5.855473 4.485511 6.288288 2.842411 1.350076 8 N 7.009339 4.504791 5.882498 4.799312 2.183792 9 N 9.330047 12.813886 15.679096 9.464199 11.197554 10 C 3.789002 2.866687 5.650182 1.405675 2.456114 11 C 2.830616 3.122471 6.343441 2.384345 3.809185 12 C 3.545631 2.882192 6.362571 2.397776 1.444774 13 C 4.969484 2.361838 4.123801 2.411107 2.823412 14 C 3.953886 4.150679 6.362436 2.802372 4.992895 15 C 1.743993 4.155950 7.803422 2.978850 4.287866 16 C 5.207841 1.352592 3.580129 3.719358 3.281414 17 C 6.196305 3.606545 3.604776 2.741574 3.628405 18 C 2.534033 6.246726 9.919048 4.310986 5.655799 19 C 6.517457 2.334446 2.339707 4.849886 4.315254 20 C 7.349437 4.101414 2.349807 4.126780 4.587609 21 C 5.786413 3.392402 5.781421 4.212250 1.339309 22 C 1.710950 5.991572 10.102473 5.032050 5.786946 23 C 7.459580 3.584201 1.339588 4.976854 4.849605 24 C 3.972344 7.619406 11.063315 5.107038 6.651885 25 C 6.974139 4.992127 6.161876 4.057717 2.083613 26 C 4.695259 8.698742 12.363664 6.454999 7.739543 27 C 4.961884 8.048006 10.992292 4.852535 6.805890 28 C 6.066075 9.969964 13.456658 7.379928 8.786965 29 C 6.276553 9.405659 12.202992 6.022007 7.973826 30 C 6.749782 10.292111 13.387882 7.197649 8.895662 31 C 8.172933 11.679922 14.639787 8.425341 10.148667 32 H 2.789932 2.396217 6.055700 3.295273 4.034597 33 H 3.242009 3.870876 7.397704 2.523176 2.072585 34 H 3.183074 2.295503 6.430661 3.338914 2.055196 35 H 4.383794 4.981949 6.918650 2.504771 5.178042 36 H 4.821777 3.974713 5.431133 3.084290 5.112390 37 H 3.909460 4.677899 7.044325 3.827534 5.900462 38 H 5.133267 4.527339 6.308483 0.971594 2.521832 39 H 6.389694 4.478577 4.486996 2.327946 3.896557 40 H 6.934940 2.574046 2.602669 5.817252 4.982016 41 H 8.297134 5.180765 2.588447 4.749431 5.413316 42 H 5.647104 2.981000 5.845724 4.862678 2.124070 43 H 2.443399 6.794591 11.059116 6.061446 6.582264 44 H 7.928021 5.985946 6.572197 4.656732 3.121146 45 H 4.425354 8.665446 12.604219 6.935179 7.928491 46 H 4.888334 7.435150 10.071086 3.955102 6.193135 47 H 6.764522 10.821450 14.447252 8.406751 9.666798 48 H 7.096623 9.885399 12.317148 6.198125 8.323105 6 7 8 9 10 6 N 0.000000 7 N 5.196896 0.000000 8 N 7.020244 2.251859 0.000000 9 N 7.587846 10.899794 12.985687 0.000000 10 C 3.202618 2.956079 4.401435 10.332814 0.000000 11 C 2.478809 4.453135 5.824365 10.006184 1.553662 12 C 3.569104 2.419770 3.593870 10.412307 1.543442 13 C 4.633886 3.283422 4.146963 11.750786 1.526396 14 C 2.979957 5.376280 6.881305 10.008093 2.538848 15 C 1.294650 4.923410 6.453345 8.843725 2.525639 16 C 5.502640 4.074027 4.242200 12.867486 2.558221 17 C 5.432872 3.604969 4.521700 12.105156 2.540123 18 C 1.375531 6.057572 7.807905 6.845227 4.386994 19 C 6.824596 4.961441 4.703391 14.151190 3.846313 20 C 6.767748 4.572171 4.958211 13.449891 3.829258 21 C 6.074638 2.197278 1.320427 12.458179 3.520210 22 C 2.308910 6.449951 7.897879 7.754130 4.738843 23 C 7.344031 5.144971 5.023166 14.389971 4.310597 24 C 2.447436 6.825181 8.736507 5.378927 5.500128 25 C 6.502270 1.320401 1.351911 12.047993 4.057653 26 C 3.733360 7.962931 9.781468 4.820109 6.772085 27 C 2.818189 6.717673 8.812404 4.821393 5.579991 28 C 4.863642 8.856549 10.763753 3.501652 7.873694 29 C 4.199519 7.751442 9.888099 3.502529 6.870967 30 C 5.054204 8.765609 10.816719 2.586377 7.920924 31 C 6.446897 9.916408 11.992848 1.159385 9.239912 32 H 3.318487 4.918607 5.905945 10.903429 2.133194 33 H 3.005866 2.713997 4.196865 9.441320 2.149738 34 H 3.967130 3.295058 3.911309 11.014316 2.193989 35 H 2.723909 5.314279 7.082693 9.199326 2.808057 36 H 4.011808 5.450758 6.766575 10.952940 2.749578 37 H 3.221135 6.383591 7.831409 10.052871 3.485283 38 H 3.783604 2.023953 4.125046 9.695295 1.926942 39 H 5.189713 3.555156 4.896695 11.385669 2.706322 40 H 7.566468 5.763471 5.183455 15.002355 4.704786 41 H 7.498226 5.181109 5.599282 13.839546 4.699083 42 H 6.377516 3.221550 2.147886 13.017256 3.914271 43 H 3.348119 7.279089 8.621774 7.725363 5.746806 44 H 7.233337 2.096517 2.143750 12.294147 4.891554 45 H 4.093863 8.312087 9.965505 5.620250 7.048619 46 H 2.435369 6.021866 8.175414 5.638785 4.817311 47 H 5.827339 9.777627 11.616688 3.482228 8.843056 48 H 4.826258 7.940660 10.142464 3.483926 7.210624 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056797 0.000000 15 C 1.499975 2.873254 3.846982 2.481472 0.000000 16 C 3.167481 3.064727 1.389845 3.845991 4.482390 17 C 3.535982 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392117 5.858624 4.258248 2.213720 19 C 4.437388 4.369081 2.443070 4.857115 5.814404 20 C 4.710037 4.805337 2.431539 4.633008 6.124470 21 C 4.792799 2.523592 3.431243 5.994650 5.373556 22 C 3.902226 4.469659 6.135490 4.769065 2.429543 23 C 5.049240 5.067668 2.784220 5.160248 6.495630 24 C 4.918050 5.531537 6.989426 5.287757 3.573275 25 C 5.581919 3.463282 3.999576 6.491098 6.155237 26 C 6.147020 6.637410 8.274607 6.576706 4.716043 27 C 5.189021 5.829642 7.006425 5.292691 4.106066 28 C 7.332582 7.778766 9.374330 7.634699 5.959443 29 C 6.546996 7.099622 8.271499 6.555878 5.487785 30 C 7.508752 7.985268 9.377579 7.629868 6.286345 31 C 8.880340 9.313674 10.674645 8.927682 7.694921 32 H 1.090598 2.804993 2.629305 2.153864 2.109321 33 H 2.846183 1.088576 3.443639 4.165107 2.622158 34 H 2.715322 1.085590 2.893384 4.194100 3.009571 35 H 2.152047 4.156553 3.521486 1.086941 2.716864 36 H 2.163905 4.222395 2.681844 1.088718 3.431826 37 H 2.157940 4.687454 3.995972 1.088480 2.727679 38 H 3.217062 2.425609 2.680744 3.752825 3.734836 39 H 3.713658 3.897878 2.124422 3.553974 4.883448 40 H 5.155262 5.039740 3.415726 5.649809 6.464269 41 H 5.584782 5.718843 3.413953 5.321952 6.973252 42 H 4.943212 2.859524 3.755224 6.230410 5.512345 43 H 4.933971 5.326171 7.128819 5.814206 3.485580 44 H 6.436500 4.442904 4.781826 7.211748 7.010091 45 H 6.334672 6.778305 8.536353 6.903495 4.844101 46 H 4.532829 5.264371 6.169653 4.508776 3.696784 47 H 8.270932 8.662831 10.352201 8.616744 6.853837 48 H 7.006265 7.558070 8.525049 6.865000 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615373 6.742378 0.000000 19 C 1.380260 2.780153 7.969877 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407095 4.184565 6.827454 4.135664 4.806560 22 C 6.628388 7.217778 1.368491 7.981924 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882775 7.712199 1.466539 9.226663 9.080717 25 C 4.524162 4.141748 7.339673 5.119428 4.773077 26 C 9.087951 9.062168 2.503222 10.448885 10.429414 27 C 8.080625 7.490830 2.473507 9.369343 8.856317 28 C 10.278257 10.049336 3.768727 11.629365 11.426798 29 C 9.395729 8.652400 3.749720 10.665854 10.004942 30 C 10.421191 9.870814 4.258879 11.732911 11.239280 31 C 11.763426 11.084572 5.685850 13.059129 12.440956 32 H 2.761757 3.825392 4.306044 3.978371 4.790945 33 H 4.117380 4.453923 3.620411 5.440110 5.704634 34 H 2.948042 4.201840 4.640114 4.234935 5.203980 35 H 4.565083 3.785434 4.040203 5.581739 4.945735 36 H 3.392010 2.932280 5.317086 4.167079 3.785123 37 H 4.566452 4.565662 4.302526 5.519605 5.515047 38 H 3.951715 2.849644 4.889354 4.998429 4.158087 39 H 3.342594 1.079652 6.516059 3.859753 2.143161 40 H 2.146629 3.858968 8.634301 1.078866 3.402497 41 H 3.828435 2.159525 8.837021 3.390982 1.079585 42 H 3.347045 4.695024 7.056114 4.011873 5.209876 43 H 7.540484 8.249441 2.209884 8.885548 9.510644 44 H 5.392279 4.655803 8.078527 5.858983 5.169125 45 H 9.207788 9.451638 2.733431 10.575119 10.796479 46 H 7.322549 6.538671 2.658011 8.563322 7.889387 47 H 11.205112 11.073949 4.641720 12.566690 12.451500 48 H 9.735481 8.736750 4.614400 10.947513 10.051568 21 22 23 24 25 21 C 0.000000 22 C 6.789143 0.000000 23 C 4.762081 8.798595 0.000000 24 C 7.882261 2.532677 9.735017 0.000000 25 C 2.086167 7.653690 5.206247 8.108721 0.000000 26 C 8.907682 3.020790 11.032395 1.398810 9.207549 27 C 8.111593 3.764153 9.684037 1.398536 7.999662 28 C 9.985991 4.400317 12.127092 2.417286 10.082419 29 C 9.280430 4.943583 10.909306 2.417778 8.988280 30 C 10.159325 5.203887 12.076010 2.792551 9.986406 31 C 11.412376 6.607491 13.340254 4.219542 11.096576 32 H 4.768273 4.222756 4.825181 5.677404 5.909050 33 H 3.240024 3.777735 6.089207 4.646109 3.879407 34 H 2.643094 4.398649 5.188974 5.923352 4.126216 35 H 6.313814 4.841999 5.709843 4.819745 6.491895 36 H 5.974127 5.788547 4.302585 6.341000 6.424100 37 H 6.864545 4.693795 5.912114 5.331223 7.509906 38 H 3.744702 5.587965 5.046309 5.588225 3.223234 39 H 4.671379 7.182126 3.363702 7.315514 4.221501 40 H 4.585871 8.498544 2.156133 9.954787 5.815730 41 H 5.639035 9.353115 2.136565 9.739181 5.283290 42 H 1.077135 6.816077 4.893410 8.224524 3.142609 43 H 7.505038 1.076257 9.765653 2.938771 8.437265 44 H 3.126886 8.501762 5.732309 8.719300 1.077002 45 H 9.007672 2.723252 11.278546 2.156183 9.526592 46 H 7.524710 4.024162 8.780434 2.138874 7.309515 47 H 10.823558 5.059513 13.114781 3.397059 10.978025 48 H 9.645424 5.881636 11.057974 3.397750 9.138420 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697497 4.984171 6.802461 6.215360 7.030259 34 H 6.919459 6.431265 8.153840 7.742871 8.521852 35 H 6.168267 4.571760 7.093150 5.752100 6.919100 36 H 7.648418 6.265801 8.688125 7.493867 8.624595 37 H 6.513110 5.466328 7.587180 6.705849 7.675077 38 H 6.888418 5.279176 7.749989 6.355896 7.521745 39 H 8.694023 6.916217 9.573251 7.985605 9.262337 40 H 11.120177 10.203277 12.349193 11.527142 12.540365 41 H 11.113077 9.382163 12.035764 10.451008 11.738707 42 H 9.184636 8.609341 10.342413 9.833693 10.642343 43 H 2.912380 4.307192 4.245362 5.305697 5.284011 44 H 9.820996 8.469968 10.594119 9.350030 10.381515 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347480 3.321922 0.000000 34 H 9.891012 2.564455 1.773120 0.000000 35 H 8.154572 3.051489 4.236484 4.682869 0.000000 36 H 9.893344 2.504636 4.716481 4.516008 1.771004 37 H 8.972723 2.479603 4.892109 4.822746 1.768408 38 H 8.692948 4.021730 2.539354 3.480363 3.449260 39 H 10.407874 4.271551 4.487454 4.651988 3.446748 40 H 13.893083 4.515335 6.118427 4.701976 6.465956 41 H 12.875875 5.759324 6.552772 6.205844 5.491406 42 H 11.941724 4.685873 3.632963 2.541508 6.705520 43 H 6.617419 5.156687 4.593949 5.158964 5.900076 44 H 11.403813 6.843410 4.766232 5.174157 7.101234 45 H 4.570839 6.836194 5.865034 6.895712 6.652790 46 H 4.586158 5.541060 4.535038 5.966405 3.686358 47 H 2.666694 8.938641 7.669742 8.971559 8.119377 48 H 2.667235 8.011641 6.728033 8.300506 5.950333 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930622 4.789797 0.000000 39 H 3.049360 4.601058 2.388799 0.000000 40 H 4.991442 6.190277 5.969484 4.938538 0.000000 41 H 4.431854 6.197468 4.713958 2.494736 4.285381 42 H 6.209035 6.989439 4.556521 5.338162 4.226646 43 H 6.830718 5.667195 6.562987 8.233759 9.336182 44 H 7.100966 8.264488 3.740771 4.579028 6.583845 45 H 7.983037 6.760872 7.384980 9.195109 11.159215 46 H 5.409470 4.816060 4.413043 5.909736 9.447330 47 H 9.682691 8.515721 8.761879 10.623751 13.249895 48 H 7.714763 7.085854 6.473798 7.966046 11.864716 41 42 43 44 45 41 H 0.000000 42 H 6.128414 0.000000 43 H 10.391948 7.462625 0.000000 44 H 5.479771 4.155134 9.288915 0.000000 45 H 11.553198 9.164791 2.250784 10.217477 0.000000 46 H 8.368603 8.082488 4.773566 7.752369 4.281213 47 H 13.082167 11.135019 4.694804 11.497461 2.449592 48 H 10.391733 10.284683 6.323477 9.390887 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897533 0.0621763 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1206008376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0807782490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 1456 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 3.86D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000538 -0.000003265 -0.000002163 2 9 0.000000275 -0.000003594 -0.000000984 3 9 0.000000206 -0.000000251 -0.000000781 4 8 -0.000000283 0.000001584 0.000000638 5 7 -0.000000474 -0.000001793 0.000002924 6 7 0.000000403 0.000000250 -0.000001314 7 7 -0.000001114 -0.000000441 0.000003994 8 7 -0.000000823 -0.000002071 0.000005315 9 7 -0.000000453 0.000005380 0.000000756 10 6 -0.000000004 -0.000000319 -0.000000074 11 6 0.000000515 -0.000000659 -0.000001907 12 6 -0.000000193 -0.000001745 0.000001449 13 6 0.000000008 -0.000000285 -0.000000352 14 6 0.000000724 0.000000928 -0.000003285 15 6 0.000000530 -0.000001188 -0.000001715 16 6 0.000000295 -0.000001960 -0.000000597 17 6 -0.000000018 0.000001329 0.000000099 18 6 0.000000259 -0.000000515 -0.000001280 19 6 0.000000383 -0.000001956 -0.000000793 20 6 0.000000001 0.000001369 -0.000000161 21 6 -0.000000913 -0.000003398 0.000003593 22 6 0.000000621 -0.000002632 -0.000001718 23 6 0.000000109 -0.000000237 -0.000000780 24 6 0.000000228 0.000000648 -0.000000788 25 6 -0.000001415 -0.000000768 0.000005210 26 6 0.000000240 -0.000000025 -0.000000943 27 6 0.000000017 0.000002597 -0.000000522 28 6 -0.000000040 0.000001120 -0.000000356 29 6 -0.000000241 0.000003767 -0.000000010 30 6 -0.000000151 0.000003120 -0.000000064 31 6 -0.000000127 0.000004284 0.000000324 32 1 0.000000707 -0.000001951 -0.000002526 33 1 -0.000000346 -0.000001674 0.000001727 34 1 -0.000000052 -0.000003408 0.000000736 35 1 0.000000580 0.000002313 -0.000002725 36 1 0.000000791 0.000001340 -0.000003365 37 1 0.000001090 0.000000752 -0.000004633 38 1 -0.000000536 0.000001389 0.000001927 39 1 -0.000000197 0.000002616 0.000000386 40 1 0.000000405 -0.000003269 -0.000001226 41 1 -0.000000132 0.000002687 0.000000054 42 1 -0.000000615 -0.000004521 0.000003102 43 1 0.000000561 -0.000003449 -0.000001663 44 1 -0.000001546 0.000000373 0.000006359 45 1 0.000000368 -0.000001490 -0.000001269 46 1 -0.000000011 0.000003094 -0.000000404 47 1 0.000000123 0.000000650 -0.000000511 48 1 -0.000000293 0.000005272 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006359 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000062 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= -1.50D-11 DEPred=-2.61D-11 R= 5.76D-01 Trust test= 5.76D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-7.71477582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Quartic linear search produced a step of -0.31634. Iteration 1 RMS(Cart)= 0.00001309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 -0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 -0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 0.00000 2.05711 R23 2.05147 0.00000 -0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 -0.00000 0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 -0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 -0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 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3.14055 D101 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D102 0.00939 0.00000 0.00000 -0.00000 0.00000 0.00939 D103 0.00287 0.00000 0.00000 -0.00000 0.00000 0.00287 D104 -3.13206 -0.00000 0.00000 -0.00000 0.00000 -3.13206 D105 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D109 -0.00194 0.00000 -0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 0.00000 -0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 -0.00000 0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 -0.00000 0.00000 0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.400806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573152 2.602391 2 9 0 -3.555968 -0.942277 1.735040 3 9 0 -6.925338 -0.954860 -1.503814 4 8 0 -0.782272 0.312692 -1.216027 5 7 0 -2.180288 1.986193 0.808053 6 7 0 1.562387 -1.045276 0.237839 7 7 0 -1.971443 2.726875 -0.301216 8 7 0 -3.793190 3.458422 0.801936 9 7 0 8.655586 0.780389 -1.744305 10 6 0 -1.502350 -0.185898 -0.116564 11 6 0 -0.864620 -1.548205 0.272390 12 6 0 -1.373807 0.812791 1.053184 13 6 0 -2.968285 -0.396082 -0.486350 14 6 0 -0.773468 -2.475643 -0.936043 15 6 0 0.490713 -1.367160 0.889009 16 6 0 -3.929219 -0.766706 0.446877 17 6 0 -3.407848 -0.222468 -1.795839 18 6 0 2.654877 -0.936538 1.066529 19 6 0 -5.260994 -0.960869 0.140618 20 6 0 -4.735424 -0.407286 -2.156523 21 6 0 -3.275431 2.425732 1.441470 22 6 0 2.395062 -1.185965 2.386775 23 6 0 -5.638975 -0.773571 -1.176852 24 6 0 3.951081 -0.572954 0.484809 25 6 0 -2.963686 3.596885 -0.256561 26 6 0 5.120253 -0.544661 1.252212 27 6 0 4.025849 -0.245124 -0.872704 28 6 0 6.330430 -0.196251 0.684974 29 6 0 5.231518 0.103984 -1.451137 30 6 0 6.392605 0.130798 -0.673653 31 6 0 7.641074 0.489366 -1.264466 32 1 0 -1.520553 -1.988215 1.024419 33 1 0 -0.330059 1.111111 1.134387 34 1 0 -1.696961 0.379132 1.994468 35 1 0 -0.096416 -2.052493 -1.673597 36 1 0 -1.753601 -2.609435 -1.390737 37 1 0 -0.395696 -3.450298 -0.632520 38 1 0 -1.018350 1.250872 -1.305909 39 1 0 -2.679191 0.058519 -2.541328 40 1 0 -5.972366 -1.243665 0.900833 41 1 0 -5.069644 -0.271735 -3.174083 42 1 0 -3.644190 1.973889 2.347050 43 1 0 3.069485 -1.163955 3.225225 44 1 0 -3.084425 4.355394 -1.011557 45 1 0 5.089821 -0.802462 2.301324 46 1 0 3.122196 -0.267675 -1.463147 47 1 0 7.229047 -0.178161 1.284240 48 1 0 5.281163 0.356813 -2.500341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523458 4.239945 6.279073 0.000000 5 N 4.942804 3.365671 6.042353 2.975223 0.000000 6 N 2.557727 5.333834 8.665045 3.074936 4.850007 7 N 5.855483 4.485503 6.288282 2.842408 1.350076 8 N 7.009344 4.504787 5.882508 4.799314 2.183792 9 N 9.330047 12.813878 15.679098 9.464195 11.197529 10 C 3.789006 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122475 6.343442 2.384345 3.809185 12 C 3.545638 2.882191 6.362572 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823412 14 C 3.953882 4.150687 6.362440 2.802371 4.992895 15 C 1.743993 4.155950 7.803422 2.978854 4.287864 16 C 5.207840 1.352592 3.580129 3.719357 3.281412 17 C 6.196306 3.606545 3.604776 2.741573 3.628408 18 C 2.534032 6.246723 9.919048 4.310990 5.655793 19 C 6.517455 2.334446 2.339708 4.849885 4.315252 20 C 7.349437 4.101414 2.349807 4.126779 4.587611 21 C 5.786417 3.392399 5.781429 4.212252 1.339309 22 C 1.710950 5.991569 10.102472 5.032058 5.786948 23 C 7.459578 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619401 11.063316 5.107039 6.651873 25 C 6.974148 4.992120 6.161875 4.057717 2.083613 26 C 4.695259 8.698738 12.363664 6.455003 7.739534 27 C 4.961884 8.048000 10.992293 4.852531 6.805869 28 C 6.066074 9.969959 13.456659 7.379930 8.786952 29 C 6.276553 9.405653 12.202994 6.022002 7.973802 30 C 6.749781 10.292104 13.387883 7.197647 8.895642 31 C 8.172932 11.679914 14.639789 8.425339 10.148644 32 H 2.789929 2.396223 6.055698 3.295273 4.034598 33 H 3.242021 3.870876 7.397705 2.523175 2.072585 34 H 3.183077 2.295502 6.430663 3.338914 2.055196 35 H 4.383792 4.981956 6.918655 2.504769 5.178040 36 H 4.821773 3.974723 5.431139 3.084287 5.112391 37 H 3.909453 4.677908 7.044329 3.827533 5.900462 38 H 5.133277 4.527337 6.308480 0.971594 2.521831 39 H 6.389695 4.478577 4.486996 2.327945 3.896561 40 H 6.934938 2.574046 2.602669 5.817251 4.982013 41 H 8.297133 5.180765 2.588447 4.749430 5.413319 42 H 5.647105 2.981000 5.845738 4.862681 2.124070 43 H 2.443399 6.794588 11.059114 6.061455 6.582269 44 H 7.928031 5.985939 6.572194 4.656732 3.121146 45 H 4.425354 8.665442 12.604218 6.935185 7.928488 46 H 4.888334 7.435144 10.071088 3.955094 6.193110 47 H 6.764522 10.821444 14.447253 8.406754 9.666787 48 H 7.096623 9.885392 12.317151 6.198117 8.323076 6 7 8 9 10 6 N 0.000000 7 N 5.196889 0.000000 8 N 7.020235 2.251859 0.000000 9 N 7.587847 10.899773 12.985654 0.000000 10 C 3.202616 2.956077 4.401438 10.332807 0.000000 11 C 2.478809 4.453133 5.824367 10.006185 1.553662 12 C 3.569095 2.419769 3.593870 10.412286 1.543442 13 C 4.633885 3.283417 4.146969 11.750783 1.526396 14 C 2.979961 5.376276 6.881310 10.008101 2.538848 15 C 1.294650 4.923411 6.453344 8.843725 2.525640 16 C 5.502639 4.074020 4.242202 12.867482 2.558221 17 C 5.432872 3.604966 4.521711 12.105156 2.540123 18 C 1.375531 6.057571 7.807897 6.845227 4.386993 19 C 6.824596 4.961434 4.703395 14.151187 3.846314 20 C 6.767749 4.572168 4.958224 13.449893 3.829258 21 C 6.074628 2.197277 1.320427 12.458149 3.520212 22 C 2.308910 6.449959 7.897879 7.754130 4.738845 23 C 7.344032 5.144964 5.023176 14.389972 4.310597 24 C 2.447436 6.825174 8.736492 5.378926 5.500125 25 C 6.502263 1.320401 1.351911 12.047967 4.057653 26 C 3.733360 7.962929 9.781456 4.820109 6.772084 27 C 2.818189 6.717655 8.812380 4.821393 5.579985 28 C 4.863641 8.856542 10.763735 3.501652 7.873691 29 C 4.199519 7.751420 9.888071 3.502529 6.870960 30 C 5.054204 8.765593 10.816694 2.586377 7.920919 31 C 6.446897 9.916390 11.992819 1.159385 9.239906 32 H 3.318488 4.918606 5.905948 10.903431 2.133194 33 H 3.005853 2.713999 4.196864 9.441295 2.149738 34 H 3.967119 3.295058 3.911308 11.014294 2.193989 35 H 2.723914 5.314274 7.082696 9.199335 2.808056 36 H 4.011811 5.450754 6.766582 10.952949 2.749578 37 H 3.221140 6.383588 7.831413 10.052884 3.485283 38 H 3.783604 2.023951 4.125048 9.695287 1.926942 39 H 5.189713 3.555156 4.896708 11.385671 2.706321 40 H 7.566467 5.763462 5.183456 15.002351 4.704786 41 H 7.498227 5.181107 5.599298 13.839550 4.699082 42 H 6.377505 3.221550 2.147886 13.017223 3.914275 43 H 3.348119 7.279100 8.621775 7.725363 5.746810 44 H 7.233332 2.096517 2.143750 12.294122 4.891554 45 H 4.093863 8.312092 9.965499 5.620250 7.048620 46 H 2.435369 6.021841 8.175388 5.638785 4.817302 47 H 5.827339 9.777624 11.616672 3.482228 8.843054 48 H 4.826259 7.940631 10.142430 3.483926 7.210615 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889889 3.056799 0.000000 15 C 1.499975 2.873252 3.846982 2.481472 0.000000 16 C 3.167483 3.064727 1.389845 3.845998 4.482390 17 C 3.535980 3.650481 1.392163 3.571555 4.870062 18 C 3.659461 4.392110 5.858624 4.258250 2.213720 19 C 4.437390 4.369081 2.443070 4.857121 5.814404 20 C 4.710036 4.805338 2.431539 4.633009 6.124470 21 C 4.792800 2.523592 3.431248 5.994653 5.373554 22 C 3.902226 4.469660 6.135491 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160252 6.495630 24 C 4.918050 5.531526 6.989425 5.287761 3.573275 25 C 5.581919 3.463282 3.999575 6.491098 6.155237 26 C 6.147020 6.637401 8.274606 6.576709 4.716043 27 C 5.189021 5.829623 7.006423 5.292699 4.106067 28 C 7.332582 7.778754 9.374328 7.634703 5.959443 29 C 6.546997 7.099602 8.271496 6.555887 5.487785 30 C 7.508753 7.985251 9.377577 7.629875 6.286345 31 C 8.880341 9.313656 10.674642 8.927690 7.694921 32 H 1.090598 2.804995 2.629304 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165105 2.622156 34 H 2.715322 1.085590 2.893385 4.194100 3.009567 35 H 2.152047 4.156551 3.521488 1.086941 2.716865 36 H 2.163905 4.222396 2.681848 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425609 2.680742 3.752824 3.734840 39 H 3.713655 3.897880 2.124422 3.553969 4.883448 40 H 5.155265 5.039739 3.415726 5.649817 6.464270 41 H 5.584780 5.718845 3.413953 5.321951 6.973251 42 H 4.943214 2.859524 3.755232 6.230416 5.512342 43 H 4.933971 5.326174 7.128821 5.814204 3.485580 44 H 6.436500 4.442904 4.781825 7.211747 7.010091 45 H 6.334672 6.778302 8.536353 6.903494 4.844100 46 H 4.532830 5.264349 6.169650 4.508787 3.696784 47 H 8.270932 8.662821 10.352201 8.616747 6.853837 48 H 7.006267 7.558046 8.525045 6.865012 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615371 6.742379 0.000000 19 C 1.380260 2.780153 7.969876 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407098 4.184575 6.827444 4.135668 4.806571 22 C 6.628386 7.217780 1.368491 7.981922 8.490685 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882773 7.712200 1.466539 9.226661 9.080719 25 C 4.524157 4.141752 7.339669 5.119423 4.773080 26 C 9.087948 9.062170 2.503222 10.448883 10.429415 27 C 8.080621 7.490830 2.473507 9.369341 8.856319 28 C 10.278254 10.049337 3.768726 11.629363 11.426800 29 C 9.395725 8.652400 3.749720 10.665852 10.004943 30 C 10.421188 9.870814 4.258879 11.732909 11.239282 31 C 11.763422 11.084572 5.685850 13.059127 12.440959 32 H 2.761758 3.825388 4.306044 3.978371 4.790942 33 H 4.117380 4.453924 3.620403 5.440110 5.704634 34 H 2.948043 4.201842 4.640103 4.234937 5.203983 35 H 4.565088 3.785434 4.040206 5.581745 4.945737 36 H 3.392018 2.932278 5.317087 4.167088 3.785124 37 H 4.566458 4.565660 4.302528 5.519612 5.515047 38 H 3.951713 2.849642 4.889358 4.998426 4.158085 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634299 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347053 4.695036 7.056101 4.011883 5.209890 43 H 7.540483 8.249444 2.209884 8.885546 9.510645 44 H 5.392273 4.655805 8.078525 5.858977 5.169126 45 H 9.207786 9.451640 2.733431 10.575117 10.796480 46 H 7.322546 6.538670 2.658011 8.563320 7.889388 47 H 11.205109 11.073951 4.641720 12.566687 12.451503 48 H 9.735477 8.736749 4.614400 10.947511 10.051570 21 22 23 24 25 21 C 0.000000 22 C 6.789141 0.000000 23 C 4.762089 8.798594 0.000000 24 C 7.882246 2.532677 9.735017 0.000000 25 C 2.086167 7.653695 5.206245 8.108711 0.000000 26 C 8.907668 3.020789 11.032395 1.398810 9.207544 27 C 8.111569 3.764153 9.684038 1.398536 7.999642 28 C 9.985972 4.400316 12.127092 2.417286 10.082409 29 C 9.280402 4.943583 10.909306 2.417778 8.988256 30 C 10.159301 5.203887 12.076010 2.792551 9.986386 31 C 11.412348 6.607491 13.340255 4.219542 11.096553 32 H 4.768276 4.222755 4.825179 5.677405 5.909050 33 H 3.240022 3.777740 6.089207 4.646094 3.879407 34 H 2.643094 4.398646 5.188976 5.923337 4.126216 35 H 6.313816 4.841999 5.709847 4.819750 6.491894 36 H 5.974134 5.788546 4.302590 6.341004 6.424101 37 H 6.864548 4.693791 5.912118 5.331229 7.509906 38 H 3.744703 5.587975 5.046306 5.588225 3.223234 39 H 4.671389 7.182129 3.363702 7.315516 4.221508 40 H 4.585872 8.498541 2.156134 9.954785 5.815723 41 H 5.639047 9.353116 2.136565 9.739184 5.283295 42 H 1.077135 6.816070 4.893423 8.224506 3.142609 43 H 7.505037 1.076257 9.765652 2.938771 8.437273 44 H 3.126886 8.501769 5.732306 8.719293 1.077002 45 H 9.007664 2.723252 11.278546 2.156183 9.526594 46 H 7.524684 4.024162 8.780434 2.138874 7.309490 47 H 10.823541 5.059512 13.114782 3.397059 10.978017 48 H 9.645392 5.881636 11.057975 3.397750 9.138388 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799709 6.115555 8.060043 7.489735 8.366106 33 H 5.697487 4.984147 6.802447 6.215334 7.030237 34 H 6.919447 6.431246 8.153825 7.742850 8.521832 35 H 6.168270 4.571770 7.093155 5.752110 6.919108 36 H 7.648420 6.265809 8.688129 7.493876 8.624602 37 H 6.513112 5.466341 7.587186 6.705863 7.675088 38 H 6.888422 5.279168 7.749990 6.355887 7.521740 39 H 8.694026 6.916217 9.573255 7.985606 9.262339 40 H 11.120174 10.203275 12.349189 11.527139 12.540362 41 H 11.113081 9.382166 12.035768 10.451011 11.738711 42 H 9.184618 8.609316 10.342391 9.833664 10.642316 43 H 2.912380 4.307192 4.245361 5.305697 5.284011 44 H 9.820993 8.469949 10.594111 9.350006 10.381497 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347456 3.321925 0.000000 34 H 9.890991 2.564458 1.773120 0.000000 35 H 8.154581 3.051489 4.236479 4.682867 0.000000 36 H 9.893353 2.504636 4.716480 4.516011 1.771004 37 H 8.972735 2.479603 4.892107 4.822746 1.768409 38 H 8.692942 4.021731 2.539354 3.480364 3.449258 39 H 10.407876 4.271546 4.487454 4.651990 3.446745 40 H 13.893080 4.515337 6.118427 4.701978 6.465963 41 H 12.875879 5.759319 6.552773 6.205846 5.491406 42 H 11.941693 4.685878 3.632960 2.541508 6.705524 43 H 6.617418 5.156685 4.593956 5.158962 5.900076 44 H 11.403792 6.843410 4.766233 5.174157 7.101233 45 H 4.570839 6.836193 5.865032 6.895704 6.652791 46 H 4.586158 5.541061 4.535008 5.966384 3.686371 47 H 2.666694 8.938641 7.669731 8.971546 8.119381 48 H 2.667235 8.011643 6.728002 8.300483 5.950346 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930619 4.789796 0.000000 39 H 3.049353 4.601053 2.388799 0.000000 40 H 4.991453 6.190286 5.969481 4.938538 0.000000 41 H 4.431851 6.197466 4.713957 2.494737 4.285381 42 H 6.209045 6.989445 4.556522 5.338174 4.226654 43 H 6.830716 5.667190 6.562999 8.233763 9.336178 44 H 7.100966 8.264487 3.740770 4.579034 6.583836 45 H 7.983037 6.760870 7.384988 9.195113 11.159212 46 H 5.409480 4.816077 4.413030 5.909735 9.447329 47 H 9.682694 8.515724 8.761882 10.623755 13.249891 48 H 7.714774 7.085871 6.473783 7.966046 11.864713 41 42 43 44 45 41 H 0.000000 42 H 6.128430 0.000000 43 H 10.391949 7.462619 0.000000 44 H 5.479775 4.155134 9.288925 0.000000 45 H 11.553201 9.164778 2.250784 10.217482 0.000000 46 H 8.368605 8.082462 4.773566 7.752344 4.281213 47 H 13.082171 11.134998 4.694803 11.497457 2.449592 48 H 10.391737 10.284651 6.323477 9.390856 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897530 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1207660789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0809434960 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1610 986. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 3324 2786. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 -0.000003401 -0.000002081 2 9 0.000000390 -0.000003618 -0.000000969 3 9 0.000000232 -0.000000245 -0.000000782 4 8 -0.000000186 0.000001398 0.000000632 5 7 -0.000000751 -0.000001928 0.000002991 6 7 0.000000326 0.000000227 -0.000001430 7 7 -0.000000966 -0.000000296 0.000004008 8 7 -0.000001190 -0.000002486 0.000005121 9 7 -0.000000386 0.000005322 0.000000728 10 6 0.000000072 -0.000000344 -0.000000044 11 6 0.000000478 -0.000000667 -0.000001976 12 6 -0.000000204 -0.000001900 0.000001364 13 6 0.000000075 -0.000000311 -0.000000220 14 6 0.000000764 0.000001020 -0.000003255 15 6 0.000000465 -0.000001081 -0.000001777 16 6 0.000000185 -0.000001930 -0.000000695 17 6 -0.000000049 0.000001318 0.000000014 18 6 0.000000318 -0.000000632 -0.000001325 19 6 0.000000335 -0.000001969 -0.000000907 20 6 -0.000000041 0.000001389 -0.000000154 21 6 -0.000000694 -0.000003035 0.000003778 22 6 0.000000476 -0.000002464 -0.000001580 23 6 0.000000135 -0.000000285 -0.000000593 24 6 0.000000203 0.000000678 -0.000000899 25 6 -0.000001244 -0.000000549 0.000005336 26 6 0.000000246 -0.000000033 -0.000000895 27 6 0.000000002 0.000002597 -0.000000441 28 6 0.000000091 0.000001210 -0.000000547 29 6 -0.000000109 0.000003766 0.000000014 30 6 -0.000000087 0.000003089 -0.000000049 31 6 -0.000000364 0.000004319 0.000000430 32 1 0.000000680 -0.000001923 -0.000002536 33 1 -0.000000343 -0.000001683 0.000001740 34 1 -0.000000063 -0.000003352 0.000000728 35 1 0.000000560 0.000002279 -0.000002697 36 1 0.000000773 0.000001339 -0.000003379 37 1 0.000001090 0.000000740 -0.000004626 38 1 -0.000000564 0.000001479 0.000001912 39 1 -0.000000193 0.000002636 0.000000369 40 1 0.000000439 -0.000003266 -0.000001261 41 1 -0.000000119 0.000002698 0.000000040 42 1 -0.000000567 -0.000004497 0.000003056 43 1 0.000000539 -0.000003440 -0.000001654 44 1 -0.000001556 0.000000362 0.000006350 45 1 0.000000368 -0.000001486 -0.000001253 46 1 -0.000000027 0.000003068 -0.000000409 47 1 0.000000089 0.000000649 -0.000000514 48 1 -0.000000299 0.000005238 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006350 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000017 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= -3.18D-12 DEPred=-1.40D-11 R= 2.27D-01 Trust test= 2.27D-01 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-4.30187391D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92979 A12 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A13 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 -0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 -0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92432 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 0.00000 0.00000 0.00000 0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 0.00000 0.00000 0.00000 0.00000 2.13212 A63 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A66 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 -0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10048 A77 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 0.00000 0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D5 -2.88293 -0.00000 0.00000 -0.00000 -0.00000 -2.88293 D6 -0.80603 -0.00000 0.00000 -0.00000 -0.00000 -0.80604 D7 1.31714 -0.00000 0.00000 -0.00000 -0.00000 1.31714 D8 3.02620 0.00000 0.00000 0.00000 0.00000 3.02620 D9 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01322 -0.00000 0.00000 0.00000 0.00000 -1.01322 D11 1.06158 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0.00000 0.00000 -0.00600 D85 0.00376 0.00000 0.00000 0.00000 0.00000 0.00377 D86 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13807 D87 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D88 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D89 -3.05527 0.00000 0.00000 0.00000 0.00000 -3.05527 D90 0.08618 -0.00000 0.00000 0.00000 0.00000 0.08618 D91 0.08973 0.00000 0.00000 0.00000 0.00000 0.08973 D92 -3.05201 -0.00000 0.00000 -0.00000 -0.00000 -3.05201 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D95 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D98 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D99 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13887 -0.00000 0.00000 -0.00000 -0.00000 -3.13887 D102 0.00939 -0.00000 0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 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=-6.640969D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573149 2.602392 2 9 0 -3.555969 -0.942278 1.735039 3 9 0 -6.925336 -0.954862 -1.503817 4 8 0 -0.782272 0.312693 -1.216026 5 7 0 -2.180290 1.986193 0.808055 6 7 0 1.562388 -1.045274 0.237840 7 7 0 -1.971448 2.726874 -0.301216 8 7 0 -3.793192 3.458422 0.801942 9 7 0 8.655588 0.780381 -1.744307 10 6 0 -1.502350 -0.185897 -0.116564 11 6 0 -0.864619 -1.548204 0.272390 12 6 0 -1.373808 0.812792 1.053184 13 6 0 -2.968284 -0.396081 -0.486351 14 6 0 -0.773466 -2.475642 -0.936043 15 6 0 0.490713 -1.367159 0.889009 16 6 0 -3.929219 -0.766706 0.446875 17 6 0 -3.407847 -0.222468 -1.795840 18 6 0 2.654878 -0.936536 1.066529 19 6 0 -5.260993 -0.960870 0.140616 20 6 0 -4.735422 -0.407286 -2.156525 21 6 0 -3.275431 2.425732 1.441474 22 6 0 2.395062 -1.185960 2.386776 23 6 0 -5.638974 -0.773572 -1.176854 24 6 0 3.951082 -0.572953 0.484809 25 6 0 -2.963691 3.596885 -0.256558 26 6 0 5.120253 -0.544659 1.252212 27 6 0 4.025849 -0.245125 -0.872704 28 6 0 6.330431 -0.196251 0.684973 29 6 0 5.231519 0.103981 -1.451137 30 6 0 6.392606 0.130795 -0.673654 31 6 0 7.641076 0.489360 -1.264468 32 1 0 -1.520552 -1.988214 1.024418 33 1 0 -0.330061 1.111112 1.134388 34 1 0 -1.696963 0.379131 1.994468 35 1 0 -0.096415 -2.052492 -1.673597 36 1 0 -1.753599 -2.609434 -1.390737 37 1 0 -0.395695 -3.450297 -0.632519 38 1 0 -1.018352 1.250873 -1.305909 39 1 0 -2.679190 0.058519 -2.541328 40 1 0 -5.972366 -1.243666 0.900830 41 1 0 -5.069642 -0.271735 -3.174085 42 1 0 -3.644189 1.973889 2.347055 43 1 0 3.069485 -1.163949 3.225226 44 1 0 -3.084431 4.355394 -1.011553 45 1 0 5.089821 -0.802460 2.301324 46 1 0 3.122197 -0.267676 -1.463148 47 1 0 7.229048 -0.178162 1.284239 48 1 0 5.281164 0.356809 -2.500342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523457 4.239945 6.279073 0.000000 5 N 4.942802 3.365670 6.042351 2.975224 0.000000 6 N 2.557727 5.333834 8.665045 3.074936 4.850008 7 N 5.855483 4.485501 6.288278 2.842409 1.350076 8 N 7.009342 4.504787 5.882510 4.799317 2.183792 9 N 9.330047 12.813880 15.679097 9.464196 11.197535 10 C 3.789005 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122475 6.343442 2.384345 3.809185 12 C 3.545637 2.882190 6.362572 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823411 14 C 3.953882 4.150687 6.362440 2.802371 4.992895 15 C 1.743993 4.155950 7.803422 2.978854 4.287864 16 C 5.207840 1.352592 3.580129 3.719357 3.281410 17 C 6.196305 3.606545 3.604776 2.741573 3.628407 18 C 2.534033 6.246723 9.919048 4.310989 5.655793 19 C 6.517455 2.334446 2.339707 4.849885 4.315250 20 C 7.349437 4.101414 2.349807 4.126779 4.587611 21 C 5.786414 3.392399 5.781432 4.212254 1.339309 22 C 1.710950 5.991570 10.102472 5.032056 5.786948 23 C 7.459578 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619402 11.063316 5.107039 6.651875 25 C 6.974147 4.992119 6.161874 4.057718 2.083613 26 C 4.695259 8.698739 12.363664 6.455002 7.739537 27 C 4.961884 8.048000 10.992293 4.852532 6.805872 28 C 6.066075 9.969960 13.456659 7.379930 8.786956 29 C 6.276553 9.405654 12.202994 6.022003 7.973806 30 C 6.749782 10.292105 13.387883 7.197648 8.895646 31 C 8.172932 11.679916 14.639789 8.425339 10.148649 32 H 2.789930 2.396222 6.055698 3.295273 4.034597 33 H 3.242019 3.870875 7.397705 2.523176 2.072585 34 H 3.183076 2.295502 6.430662 3.338914 2.055196 35 H 4.383792 4.981956 6.918655 2.504770 5.178041 36 H 4.821774 3.974723 5.431138 3.084288 5.112391 37 H 3.909454 4.677907 7.044329 3.827534 5.900462 38 H 5.133277 4.527336 6.308478 0.971594 2.521832 39 H 6.389694 4.478577 4.486996 2.327945 3.896561 40 H 6.934938 2.574046 2.602669 5.817251 4.982011 41 H 8.297133 5.180765 2.588447 4.749430 5.413319 42 H 5.647101 2.981003 5.845744 4.862683 2.124070 43 H 2.443399 6.794588 11.059114 6.061454 6.582268 44 H 7.928030 5.985937 6.572191 4.656734 3.121146 45 H 4.425354 8.665443 12.604218 6.935185 7.928490 46 H 4.888334 7.435145 10.071087 3.955095 6.193114 47 H 6.764522 10.821446 14.447253 8.406754 9.666791 48 H 7.096623 9.885393 12.317150 6.198118 8.323081 6 7 8 9 10 6 N 0.000000 7 N 5.196891 0.000000 8 N 7.020237 2.251859 0.000000 9 N 7.587846 10.899781 12.985661 0.000000 10 C 3.202616 2.956076 4.401439 10.332808 0.000000 11 C 2.478809 4.453132 5.824368 10.006184 1.553662 12 C 3.569095 2.419770 3.593870 10.412290 1.543442 13 C 4.633885 3.283414 4.146971 11.750783 1.526396 14 C 2.979961 5.376276 6.881312 10.008099 2.538849 15 C 1.294650 4.923411 6.453344 8.843724 2.525640 16 C 5.502639 4.074017 4.242203 12.867483 2.558221 17 C 5.432871 3.604963 4.521715 12.105156 2.540123 18 C 1.375531 6.057573 7.807897 6.845227 4.386993 19 C 6.824596 4.961430 4.703396 14.151188 3.846314 20 C 6.767749 4.572165 4.958228 13.449893 3.829258 21 C 6.074629 2.197278 1.320427 12.458154 3.520214 22 C 2.308910 6.449959 7.897877 7.754130 4.738845 23 C 7.344031 5.144961 5.023178 14.389971 4.310597 24 C 2.447436 6.825178 8.736494 5.378926 5.500125 25 C 6.502265 1.320401 1.351911 12.047976 4.057653 26 C 3.733360 7.962933 9.781457 4.820109 6.772084 27 C 2.818189 6.717660 8.812383 4.821393 5.579986 28 C 4.863641 8.856547 10.763738 3.501652 7.873692 29 C 4.199519 7.751427 9.888076 3.502529 6.870961 30 C 5.054204 8.765600 10.816698 2.586377 7.920920 31 C 6.446897 9.916397 11.992825 1.159385 9.239907 32 H 3.318488 4.918604 5.905948 10.903430 2.133194 33 H 3.005855 2.714000 4.196863 9.441300 2.149738 34 H 3.967120 3.295058 3.911308 11.014297 2.193988 35 H 2.723913 5.314275 7.082699 9.199332 2.808057 36 H 4.011811 5.450753 6.766584 10.952946 2.749578 37 H 3.221140 6.383588 7.831414 10.052881 3.485283 38 H 3.783606 2.023952 4.125050 9.695291 1.926942 39 H 5.189712 3.555154 4.896712 11.385671 2.706321 40 H 7.566467 5.763459 5.183456 15.002352 4.704786 41 H 7.498227 5.181104 5.599302 13.839550 4.699082 42 H 6.377505 3.221550 2.147886 13.017227 3.914277 43 H 3.348119 7.279100 8.621772 7.725363 5.746809 44 H 7.233334 2.096517 2.143750 12.294132 4.891555 45 H 4.093863 8.312095 9.965499 5.620250 7.048620 46 H 2.435369 6.021846 8.175392 5.638784 4.817303 47 H 5.827339 9.777629 11.616675 3.482228 8.843055 48 H 4.826259 7.940639 10.142436 3.483926 7.210616 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889889 3.056799 0.000000 15 C 1.499975 2.873252 3.846982 2.481472 0.000000 16 C 3.167483 3.064726 1.389845 3.845997 4.482390 17 C 3.535980 3.650481 1.392163 3.571555 4.870062 18 C 3.659461 4.392110 5.858624 4.258249 2.213720 19 C 4.437390 4.369081 2.443070 4.857121 5.814404 20 C 4.710036 4.805338 2.431539 4.633009 6.124470 21 C 4.792801 2.523592 3.431251 5.994655 5.373554 22 C 3.902226 4.469659 6.135491 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160252 6.495630 24 C 4.918050 5.531527 6.989425 5.287760 3.573275 25 C 5.581919 3.463282 3.999575 6.491099 6.155238 26 C 6.147020 6.637403 8.274607 6.576708 4.716043 27 C 5.189021 5.829626 7.006423 5.292698 4.106067 28 C 7.332582 7.778756 9.374329 7.634702 5.959443 29 C 6.546997 7.099604 8.271496 6.555885 5.487785 30 C 7.508752 7.985254 9.377577 7.629873 6.286344 31 C 8.880340 9.313659 10.674642 8.927688 7.694921 32 H 1.090598 2.804994 2.629304 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165106 2.622157 34 H 2.715321 1.085590 2.893385 4.194099 3.009567 35 H 2.152047 4.156551 3.521488 1.086941 2.716864 36 H 2.163905 4.222396 2.681847 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425610 2.680740 3.752824 3.734841 39 H 3.713655 3.897880 2.124422 3.553969 4.883447 40 H 5.155265 5.039739 3.415726 5.649816 6.464270 41 H 5.584780 5.718845 3.413953 5.321951 6.973251 42 H 4.943216 2.859524 3.755236 6.230418 5.512341 43 H 4.933971 5.326173 7.128820 5.814204 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334672 6.778303 8.536354 6.903494 4.844101 46 H 4.532830 5.264351 6.169650 4.508785 3.696784 47 H 8.270932 8.662824 10.352201 8.616746 6.853837 48 H 7.006266 7.558050 8.525045 6.865010 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615371 6.742379 0.000000 19 C 1.380260 2.780153 7.969876 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407100 4.184579 6.827444 4.135670 4.806575 22 C 6.628386 7.217779 1.368491 7.981922 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882773 7.712200 1.466539 9.226661 9.080718 25 C 4.524156 4.141753 7.339671 5.119422 4.773080 26 C 9.087949 9.062169 2.503222 10.448883 10.429415 27 C 8.080621 7.490830 2.473507 9.369341 8.856318 28 C 10.278255 10.049337 3.768726 11.629363 11.426800 29 C 9.395726 8.652400 3.749720 10.665852 10.004943 30 C 10.421188 9.870814 4.258879 11.732909 11.239282 31 C 11.763422 11.084572 5.685850 13.059127 12.440958 32 H 2.761758 3.825388 4.306044 3.978371 4.790942 33 H 4.117379 4.453924 3.620404 5.440110 5.704635 34 H 2.948042 4.201842 4.640104 4.234936 5.203982 35 H 4.565088 3.785434 4.040205 5.581745 4.945737 36 H 3.392018 2.932278 5.317087 4.167088 3.785123 37 H 4.566458 4.565660 4.302529 5.519611 5.515047 38 H 3.951712 2.849640 4.889360 4.998425 4.158082 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634299 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347057 4.695042 7.056100 4.011888 5.209896 43 H 7.540483 8.249443 2.209884 8.885546 9.510644 44 H 5.392271 4.655805 8.078527 5.858975 5.169125 45 H 9.207786 9.451640 2.733431 10.575117 10.796480 46 H 7.322546 6.538669 2.658011 8.563320 7.889388 47 H 11.205110 11.073951 4.641720 12.566688 12.451502 48 H 9.735477 8.736749 4.614400 10.947512 10.051569 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762093 8.798594 0.000000 24 C 7.882247 2.532677 9.735017 0.000000 25 C 2.086167 7.653694 5.206244 8.108714 0.000000 26 C 8.907669 3.020790 11.032395 1.398810 9.207547 27 C 8.111572 3.764153 9.684038 1.398536 7.999646 28 C 9.985974 4.400317 12.127092 2.417286 10.082413 29 C 9.280406 4.943583 10.909306 2.417778 8.988262 30 C 10.159304 5.203887 12.076010 2.792551 9.986393 31 C 11.412352 6.607491 13.340255 4.219542 11.096561 32 H 4.768276 4.222755 4.825179 5.677405 5.909050 33 H 3.240021 3.777738 6.089207 4.646096 3.879407 34 H 2.643093 4.398645 5.188975 5.923339 4.126216 35 H 6.313819 4.841999 5.709847 4.819749 6.491897 36 H 5.974136 5.788546 4.302590 6.341003 6.424102 37 H 6.864550 4.693792 5.912117 5.331229 7.509907 38 H 3.744705 5.587976 5.046304 5.588228 3.223236 39 H 4.671393 7.182128 3.363702 7.315515 4.221510 40 H 4.585874 8.498542 2.156133 9.954785 5.815721 41 H 5.639052 9.353116 2.136565 9.739183 5.283296 42 H 1.077135 6.816067 4.893429 8.224506 3.142609 43 H 7.505034 1.076257 9.765652 2.938771 8.437272 44 H 3.126886 8.501769 5.732304 8.719297 1.077002 45 H 9.007664 2.723252 11.278546 2.156183 9.526596 46 H 7.524687 4.024162 8.780434 2.138874 7.309495 47 H 10.823543 5.059513 13.114782 3.397059 10.978022 48 H 9.645397 5.881636 11.057974 3.397750 9.138396 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489735 8.366106 33 H 5.697489 4.984150 6.802450 6.215338 7.030241 34 H 6.919449 6.431248 8.153827 7.742852 8.521835 35 H 6.168269 4.571768 7.093154 5.752108 6.919106 36 H 7.648420 6.265807 8.688128 7.493874 8.624600 37 H 6.513112 5.466340 7.587185 6.705861 7.675086 38 H 6.888425 5.279171 7.749993 6.355890 7.521743 39 H 8.694026 6.916217 9.573254 7.985605 9.262338 40 H 11.120175 10.203275 12.349190 11.527140 12.540362 41 H 11.113080 9.382165 12.035767 10.451011 11.738710 42 H 9.184618 8.609318 10.342392 9.833667 10.642318 43 H 2.912380 4.307192 4.245362 5.305697 5.284011 44 H 9.820997 8.469955 10.594116 9.350014 10.381505 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347461 3.321925 0.000000 34 H 9.890995 2.564456 1.773120 0.000000 35 H 8.154579 3.051489 4.236480 4.682867 0.000000 36 H 9.893350 2.504636 4.716481 4.516010 1.771004 37 H 8.972733 2.479603 4.892108 4.822745 1.768408 38 H 8.692946 4.021730 2.539356 3.480364 3.449259 39 H 10.407875 4.271546 4.487455 4.651990 3.446745 40 H 13.893081 4.515337 6.118426 4.701977 6.465963 41 H 12.875878 5.759320 6.552773 6.205846 5.491407 42 H 11.941696 4.685878 3.632958 2.541507 6.705526 43 H 6.617418 5.156686 4.593954 5.158961 5.900076 44 H 11.403800 6.843409 4.766233 5.174157 7.101235 45 H 4.570839 6.836193 5.865033 6.895705 6.652790 46 H 4.586158 5.541061 4.535012 5.966386 3.686369 47 H 2.666694 8.938641 7.669734 8.971548 8.119379 48 H 2.667234 8.011642 6.728007 8.300486 5.950343 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930618 4.789797 0.000000 39 H 3.049353 4.601053 2.388797 0.000000 40 H 4.991453 6.190286 5.969479 4.938538 0.000000 41 H 4.431851 6.197466 4.713954 2.494737 4.285381 42 H 6.209048 6.989446 4.556525 5.338179 4.226658 43 H 6.830716 5.667191 6.563000 8.233762 9.336179 44 H 7.100966 8.264488 3.740772 4.579035 6.583833 45 H 7.983036 6.760870 7.384990 9.195112 11.159213 46 H 5.409479 4.816075 4.413033 5.909734 9.447329 47 H 9.682693 8.515723 8.761885 10.623755 13.249892 48 H 7.714772 7.085869 6.473787 7.966045 11.864713 41 42 43 44 45 41 H 0.000000 42 H 6.128436 0.000000 43 H 10.391949 7.462615 0.000000 44 H 5.479774 4.155134 9.288924 0.000000 45 H 11.553201 9.164776 2.250784 10.217485 0.000000 46 H 8.368604 8.082464 4.773566 7.752350 4.281213 47 H 13.082171 11.134998 4.694803 11.497462 2.449592 48 H 10.391736 10.284655 6.323477 9.390865 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897531 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1207121914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0808896099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2585. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2781. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1603 749. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 2 cycles NFock= 2 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000676 -0.000003362 -0.000002074 2 9 0.000000378 -0.000003596 -0.000000963 3 9 0.000000224 -0.000000246 -0.000000791 4 8 -0.000000189 0.000001409 0.000000623 5 7 -0.000000755 -0.000001916 0.000003181 6 7 0.000000352 0.000000193 -0.000001455 7 7 -0.000000835 -0.000000250 0.000004003 8 7 -0.000001052 -0.000002437 0.000005257 9 7 -0.000000428 0.000005355 0.000000754 10 6 0.000000029 -0.000000355 -0.000000023 11 6 0.000000467 -0.000000682 -0.000001998 12 6 -0.000000244 -0.000001911 0.000001341 13 6 0.000000078 -0.000000332 -0.000000173 14 6 0.000000752 0.000001029 -0.000003238 15 6 0.000000476 -0.000001062 -0.000001748 16 6 0.000000161 -0.000001978 -0.000000743 17 6 -0.000000051 0.000001346 0.000000006 18 6 0.000000295 -0.000000580 -0.000001289 19 6 0.000000353 -0.000001950 -0.000000905 20 6 -0.000000058 0.000001384 -0.000000168 21 6 -0.000000781 -0.000003088 0.000003597 22 6 0.000000482 -0.000002550 -0.000001608 23 6 0.000000143 -0.000000281 -0.000000557 24 6 0.000000199 0.000000659 -0.000000907 25 6 -0.000001439 -0.000000595 0.000005247 26 6 0.000000238 -0.000000029 -0.000000865 27 6 -0.000000008 0.000002570 -0.000000469 28 6 0.000000096 0.000001179 -0.000000490 29 6 -0.000000169 0.000003779 -0.000000014 30 6 -0.000000142 0.000003089 -0.000000028 31 6 -0.000000201 0.000004318 0.000000349 32 1 0.000000699 -0.000001926 -0.000002537 33 1 -0.000000339 -0.000001680 0.000001704 34 1 -0.000000036 -0.000003350 0.000000743 35 1 0.000000570 0.000002288 -0.000002710 36 1 0.000000773 0.000001338 -0.000003380 37 1 0.000001091 0.000000743 -0.000004625 38 1 -0.000000538 0.000001472 0.000001939 39 1 -0.000000192 0.000002619 0.000000359 40 1 0.000000446 -0.000003260 -0.000001261 41 1 -0.000000120 0.000002694 0.000000034 42 1 -0.000000540 -0.000004475 0.000003027 43 1 0.000000545 -0.000003445 -0.000001656 44 1 -0.000001544 0.000000362 0.000006346 45 1 0.000000362 -0.000001485 -0.000001258 46 1 -0.000000021 0.000003085 -0.000000401 47 1 0.000000098 0.000000653 -0.000000508 48 1 -0.000000300 0.000005256 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006346 RMS 0.000001917 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 0.000000022 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 Trust test= 0.00D+00 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-6.85001024D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -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 0.000075 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.976021D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573168 2.602390 2 9 0 -3.555967 -0.942265 1.735044 3 9 0 -6.925341 -0.954853 -1.503805 4 8 0 -0.782272 0.312682 -1.216033 5 7 0 -2.180279 1.986193 0.808045 6 7 0 1.562385 -1.045279 0.237840 7 7 0 -1.971436 2.726870 -0.301228 8 7 0 -3.793174 3.458428 0.801932 9 7 0 8.655577 0.780415 -1.744298 10 6 0 -1.502348 -0.185902 -0.116567 11 6 0 -0.864622 -1.548210 0.272389 12 6 0 -1.373800 0.812790 1.053177 13 6 0 -2.968284 -0.396083 -0.486351 14 6 0 -0.773471 -2.475652 -0.936041 15 6 0 0.490711 -1.367167 0.889009 16 6 0 -3.929219 -0.766699 0.446880 17 6 0 -3.407849 -0.222476 -1.795839 18 6 0 2.654875 -0.936544 1.066530 19 6 0 -5.260995 -0.960859 0.140624 20 6 0 -4.735426 -0.407290 -2.156521 21 6 0 -3.275416 2.425738 1.441466 22 6 0 2.395061 -1.185978 2.386775 23 6 0 -5.638978 -0.773567 -1.176846 24 6 0 3.951078 -0.572955 0.484811 25 6 0 -2.963676 3.596884 -0.256570 26 6 0 5.120252 -0.544671 1.252211 27 6 0 4.025842 -0.245108 -0.872698 28 6 0 6.330428 -0.196255 0.684974 29 6 0 5.231510 0.104007 -1.451130 30 6 0 6.392599 0.130810 -0.673649 31 6 0 7.641067 0.489385 -1.264460 32 1 0 -1.520556 -1.988216 1.024419 33 1 0 -0.330051 1.111107 1.134377 34 1 0 -1.696954 0.379133 1.994463 35 1 0 -0.096417 -2.052506 -1.673595 36 1 0 -1.753604 -2.609441 -1.390736 37 1 0 -0.395704 -3.450307 -0.632514 38 1 0 -1.018350 1.250862 -1.305919 39 1 0 -2.679192 0.058504 -2.541331 40 1 0 -5.972367 -1.243648 0.900842 41 1 0 -5.069647 -0.271744 -3.174081 42 1 0 -3.644173 1.973899 2.347049 43 1 0 3.069484 -1.163971 3.225225 44 1 0 -3.084415 4.355391 -1.011568 45 1 0 5.089822 -0.802486 2.301320 46 1 0 3.122188 -0.267652 -1.463139 47 1 0 7.229047 -0.178173 1.284238 48 1 0 5.281152 0.356848 -2.500331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430258 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523465 4.239945 6.279073 0.000000 5 N 4.942811 3.365666 6.042352 2.975224 0.000000 6 N 2.557727 5.333831 8.665044 3.074934 4.849998 7 N 5.855493 4.485498 6.288279 2.842408 1.350076 8 N 7.009350 4.504783 5.882512 4.799316 2.183792 9 N 9.330047 12.813870 15.679094 9.464187 11.197506 10 C 3.789010 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122477 6.343442 2.384345 3.809184 12 C 3.545645 2.882189 6.362572 2.397776 1.444774 13 C 4.969487 2.361838 4.123801 2.411107 2.823411 14 C 3.953878 4.150693 6.362444 2.802370 4.992895 15 C 1.743993 4.155950 7.803422 2.978856 4.287862 16 C 5.207841 1.352592 3.580129 3.719357 3.281409 17 C 6.196307 3.606545 3.604776 2.741573 3.628410 18 C 2.534032 6.246720 9.919047 4.310990 5.655786 19 C 6.517455 2.334446 2.339707 4.849885 4.315249 20 C 7.349437 4.101414 2.349807 4.126779 4.587613 21 C 5.786422 3.392395 5.781433 4.212254 1.339309 22 C 1.710950 5.991568 10.102471 5.032062 5.786949 23 C 7.459578 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619396 11.063315 5.107037 6.651861 25 C 6.974157 4.992114 6.161874 4.057718 2.083613 26 C 4.695259 8.698734 12.363663 6.455003 7.739528 27 C 4.961884 8.047992 10.992290 4.852522 6.805846 28 C 6.066075 9.969954 13.456658 7.379928 8.786942 29 C 6.276553 9.405644 12.202991 6.021992 7.973776 30 C 6.749781 10.292097 13.387881 7.197641 8.895623 31 C 8.172932 11.679906 14.639786 8.425331 10.148623 32 H 2.789929 2.396226 6.055696 3.295273 4.034598 33 H 3.242032 3.870874 7.397705 2.523176 2.072585 34 H 3.183082 2.295500 6.430663 3.338914 2.055196 35 H 4.383789 4.981961 6.918661 2.504770 5.178041 36 H 4.821771 3.974731 5.431143 3.084284 5.112391 37 H 3.909447 4.677913 7.044331 3.827533 5.900462 38 H 5.133287 4.527335 6.308477 0.971594 2.521832 39 H 6.389697 4.478577 4.486996 2.327945 3.896565 40 H 6.934937 2.574046 2.602669 5.817251 4.982009 41 H 8.297133 5.180765 2.588447 4.749430 5.413322 42 H 5.647107 2.980997 5.845745 4.862682 2.124069 43 H 2.443400 6.794586 11.059113 6.061460 6.582272 44 H 7.928040 5.985933 6.572192 4.656734 3.121147 45 H 4.425355 8.665441 12.604219 6.935190 7.928491 46 H 4.888333 7.435135 10.071084 3.955080 6.193081 47 H 6.764522 10.821441 14.447252 8.406754 9.666780 48 H 7.096622 9.885382 12.317146 6.198103 8.323044 6 7 8 9 10 6 N 0.000000 7 N 5.196883 0.000000 8 N 7.020227 2.251859 0.000000 9 N 7.587846 10.899750 12.985625 0.000000 10 C 3.202611 2.956076 4.401439 10.332798 0.000000 11 C 2.478809 4.453132 5.824368 10.006184 1.553662 12 C 3.569085 2.419770 3.593870 10.412268 1.543442 13 C 4.633883 3.283415 4.146971 11.750776 1.526396 14 C 2.979964 5.376276 6.881313 10.008107 2.538849 15 C 1.294650 4.923411 6.453342 8.843724 2.525640 16 C 5.502637 4.074015 4.242201 12.867475 2.558222 17 C 5.432870 3.604966 4.521719 12.105152 2.540123 18 C 1.375531 6.057567 7.807889 6.845226 4.386991 19 C 6.824594 4.961429 4.703395 14.151182 3.846314 20 C 6.767748 4.572167 4.958232 13.449890 3.829258 21 C 6.074619 2.197277 1.320427 12.458121 3.520214 22 C 2.308910 6.449964 7.897879 7.754130 4.738847 23 C 7.344031 5.144961 5.023180 14.389967 4.310597 24 C 2.447436 6.825165 8.736479 5.378926 5.500121 25 C 6.502256 1.320401 1.351911 12.047941 4.057653 26 C 3.733359 7.962926 9.781448 4.820109 6.772082 27 C 2.818189 6.717632 8.812354 4.821393 5.579976 28 C 4.863641 8.856534 10.763722 3.501652 7.873688 29 C 4.199519 7.751395 9.888041 3.502529 6.870950 30 C 5.054203 8.765576 10.816671 2.586377 7.920912 31 C 6.446897 9.916369 11.992792 1.159385 9.239898 32 H 3.318488 4.918604 5.905948 10.903431 2.133194 33 H 3.005843 2.714000 4.196863 9.441274 2.149738 34 H 3.967109 3.295058 3.911308 11.014275 2.193988 35 H 2.723915 5.314275 7.082700 9.199339 2.808058 36 H 4.011813 5.450752 6.766586 10.952953 2.749578 37 H 3.221147 6.383588 7.831415 10.052898 3.485283 38 H 3.783602 2.023951 4.125050 9.695275 1.926941 39 H 5.189711 3.555159 4.896718 11.385667 2.706321 40 H 7.566466 5.763456 5.183453 15.002345 4.704787 41 H 7.498227 5.181108 5.599308 13.839548 4.699083 42 H 6.377495 3.221550 2.147886 13.017196 3.914277 43 H 3.348119 7.279107 8.621775 7.725363 5.746812 44 H 7.233326 2.096517 2.143750 12.294095 4.891554 45 H 4.093862 8.312098 9.965499 5.620250 7.048621 46 H 2.435369 6.021811 8.175356 5.638784 4.817289 47 H 5.827339 9.777621 11.616662 3.482228 8.843052 48 H 4.826259 7.940598 10.142393 3.483926 7.210602 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056801 0.000000 15 C 1.499975 2.873250 3.846982 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846002 4.482390 17 C 3.535979 3.650482 1.392163 3.571555 4.870061 18 C 3.659461 4.392103 5.858623 4.258251 2.213720 19 C 4.437391 4.369081 2.443070 4.857126 5.814403 20 C 4.710035 4.805339 2.431540 4.633010 6.124469 21 C 4.792800 2.523592 3.431251 5.994656 5.373551 22 C 3.902226 4.469661 6.135491 4.769063 2.429543 23 C 5.049240 5.067669 2.784220 5.160255 6.495630 24 C 4.918050 5.531515 6.989422 5.287764 3.573275 25 C 5.581919 3.463282 3.999576 6.491099 6.155237 26 C 6.147020 6.637396 8.274605 6.576709 4.716043 27 C 5.189021 5.829603 7.006416 5.292707 4.106066 28 C 7.332582 7.778745 9.374326 7.634705 5.959443 29 C 6.546997 7.099581 8.271488 6.555895 5.487785 30 C 7.508752 7.985235 9.377571 7.629880 6.286344 31 C 8.880340 9.313638 10.674635 8.927696 7.694921 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165104 2.622155 34 H 2.715320 1.085590 2.893385 4.194099 3.009563 35 H 2.152047 4.156550 3.521492 1.086941 2.716864 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425610 2.680740 3.752823 3.734843 39 H 3.713653 3.897882 2.124422 3.553967 4.883447 40 H 5.155266 5.039738 3.415726 5.649822 6.464269 41 H 5.584779 5.718847 3.413953 5.321951 6.973251 42 H 4.943215 2.859523 3.755236 6.230419 5.512338 43 H 4.933971 5.326176 7.128822 5.814202 3.485580 44 H 6.436500 4.442904 4.781825 7.211748 7.010092 45 H 6.334672 6.778302 8.536354 6.903491 4.844100 46 H 4.532830 5.264324 6.169641 4.508798 3.696784 47 H 8.270932 8.662815 10.352199 8.616747 6.853837 48 H 7.006266 7.558021 8.525035 6.865022 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615369 6.742379 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407098 4.184581 6.827436 4.135668 4.806578 22 C 6.628386 7.217781 1.368491 7.981921 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882770 7.712199 1.466539 9.226658 9.080718 25 C 4.524154 4.141756 7.339665 5.119420 4.773083 26 C 9.087946 9.062170 2.503222 10.448881 10.429416 27 C 8.080615 7.490825 2.473507 9.369336 8.856316 28 C 10.278251 10.049336 3.768727 11.629360 11.426800 29 C 9.395718 8.652395 3.749720 10.665846 10.004940 30 C 10.421182 9.870811 4.258879 11.732904 11.239280 31 C 11.763415 11.084568 5.685850 13.059122 12.440955 32 H 2.761758 3.825385 4.306044 3.978371 4.790939 33 H 4.117379 4.453925 3.620395 5.440110 5.704636 34 H 2.948042 4.201843 4.640095 4.234936 5.203983 35 H 4.565094 3.785438 4.040206 5.581751 4.945741 36 H 3.392025 2.932276 5.317088 4.167095 3.785124 37 H 4.566461 4.565659 4.302533 5.519615 5.515046 38 H 3.951710 2.849640 4.889360 4.998423 4.158082 39 H 3.342594 1.079652 6.516061 3.859752 2.143161 40 H 2.146629 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347054 4.695044 7.056091 4.011886 5.209899 43 H 7.540482 8.249445 2.209884 8.885544 9.510646 44 H 5.392269 4.655808 8.078522 5.858973 5.169128 45 H 9.207786 9.451642 2.733431 10.575117 10.796482 46 H 7.322538 6.538663 2.658011 8.563314 7.889384 47 H 11.205107 11.073951 4.641720 12.566685 12.451503 48 H 9.735468 8.736742 4.614400 10.947505 10.051565 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762094 8.798594 0.000000 24 C 7.882231 2.532677 9.735015 0.000000 25 C 2.086167 7.653698 5.206245 8.108700 0.000000 26 C 8.907659 3.020790 11.032395 1.398810 9.207540 27 C 8.111544 3.764152 9.684034 1.398536 7.999617 28 C 9.985959 4.400317 12.127091 2.417286 10.082399 29 C 9.280374 4.943583 10.909302 2.417778 8.988228 30 C 10.159278 5.203887 12.076007 2.792551 9.986366 31 C 11.412323 6.607491 13.340251 4.219542 11.096529 32 H 4.768276 4.222755 4.825177 5.677405 5.909050 33 H 3.240021 3.777742 6.089208 4.646081 3.879407 34 H 2.643093 4.398643 5.188976 5.923325 4.126216 35 H 6.313819 4.841997 5.709853 4.819752 6.491898 36 H 5.974137 5.788545 4.302594 6.341006 6.424101 37 H 6.864550 4.693790 5.912119 5.331237 7.509908 38 H 3.744704 5.587982 5.046303 5.588223 3.223235 39 H 4.671397 7.182131 3.363702 7.315515 4.221515 40 H 4.585871 8.498540 2.156133 9.954782 5.815718 41 H 5.639056 9.353117 2.136565 9.739184 5.283301 42 H 1.077135 6.816065 4.893430 8.224490 3.142609 43 H 7.505036 1.076257 9.765652 2.938771 8.437278 44 H 3.126887 8.501774 5.732305 8.719283 1.077002 45 H 9.007663 2.723253 11.278547 2.156183 9.526599 46 H 7.524654 4.024161 8.780429 2.138874 7.309458 47 H 10.823531 5.059513 13.114781 3.397059 10.978012 48 H 9.645358 5.881635 11.057969 3.397750 9.138352 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115555 8.060044 7.489736 8.366107 33 H 5.697481 4.984123 6.802436 6.215309 7.030218 34 H 6.919439 6.431227 8.153814 7.742830 8.521816 35 H 6.168268 4.571777 7.093155 5.752116 6.919111 36 H 7.648420 6.265814 8.688130 7.493882 8.624605 37 H 6.513115 5.466357 7.587192 6.705879 7.675100 38 H 6.888425 5.279155 7.749990 6.355872 7.521732 39 H 8.694027 6.916213 9.573254 7.985601 9.262336 40 H 11.120172 10.203270 12.349186 11.527134 12.540357 41 H 11.113082 9.382164 12.035768 10.451009 11.738709 42 H 9.184607 8.609291 10.342375 9.833637 10.642293 43 H 2.912381 4.307191 4.245362 5.305696 5.284011 44 H 9.820991 8.469925 10.594102 9.349978 10.381477 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347436 3.321927 0.000000 34 H 9.890974 2.564458 1.773120 0.000000 35 H 8.154585 3.051489 4.236477 4.682866 0.000000 36 H 9.893356 2.504637 4.716479 4.516011 1.771004 37 H 8.972748 2.479603 4.892107 4.822745 1.768409 38 H 8.692932 4.021730 2.539357 3.480364 3.449259 39 H 10.407872 4.271543 4.487456 4.651991 3.446746 40 H 13.893075 4.515338 6.118426 4.701977 6.465970 41 H 12.875877 5.759316 6.552775 6.205847 5.491410 42 H 11.941667 4.685878 3.632958 2.541507 6.705527 43 H 6.617418 5.156685 4.593959 5.158961 5.900073 44 H 11.403768 6.843409 4.766233 5.174157 7.101236 45 H 4.570839 6.836193 5.865034 6.895702 6.652786 46 H 4.586158 5.541062 4.534978 5.966361 3.686382 47 H 2.666694 8.938642 7.669724 8.971538 8.119379 48 H 2.667234 8.011643 6.727972 8.300459 5.950355 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930615 4.789796 0.000000 39 H 3.049347 4.601050 2.388798 0.000000 40 H 4.991462 6.190291 5.969477 4.938538 0.000000 41 H 4.431849 6.197464 4.713954 2.494737 4.285381 42 H 6.209050 6.989446 4.556524 5.338182 4.226655 43 H 6.830714 5.667187 6.563008 8.233765 9.336176 44 H 7.100966 8.264488 3.740771 4.579041 6.583830 45 H 7.983034 6.760867 7.384997 9.195116 11.159211 46 H 5.409488 4.816098 4.413010 5.909728 9.447323 47 H 9.682694 8.515728 8.761884 10.623756 13.249889 48 H 7.714782 7.085892 6.473763 7.966039 11.864706 41 42 43 44 45 41 H 0.000000 42 H 6.128439 0.000000 43 H 10.391951 7.462614 0.000000 44 H 5.479780 4.155134 9.288931 0.000000 45 H 11.553203 9.164774 2.250785 10.217489 0.000000 46 H 8.368602 8.082433 4.773565 7.752313 4.281213 47 H 13.082172 11.134985 4.694804 11.497453 2.449593 48 H 10.391733 10.284618 6.323476 9.390818 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897527 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1210634144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0812408329 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3146. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2488 960. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3146. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2602 2150. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003374 -0.000002110 2 9 0.000000407 -0.000003629 -0.000000956 3 9 0.000000168 -0.000000262 -0.000000806 4 8 -0.000000230 0.000001432 0.000000616 5 7 -0.000000587 -0.000001802 0.000002868 6 7 0.000000312 0.000000180 -0.000001347 7 7 -0.000001071 -0.000000223 0.000004060 8 7 -0.000001327 -0.000002354 0.000005039 9 7 -0.000000322 0.000005321 0.000000696 10 6 0.000000032 -0.000000364 -0.000000060 11 6 0.000000536 -0.000000677 -0.000001945 12 6 -0.000000253 -0.000001963 0.000001332 13 6 0.000000075 -0.000000333 -0.000000294 14 6 0.000000744 0.000001048 -0.000003239 15 6 0.000000462 -0.000001074 -0.000001794 16 6 0.000000352 -0.000001929 -0.000000694 17 6 -0.000000069 0.000001345 0.000000049 18 6 0.000000412 -0.000000595 -0.000001330 19 6 0.000000226 -0.000001998 -0.000000891 20 6 0.000000017 0.000001409 -0.000000152 21 6 -0.000000703 -0.000003080 0.000003765 22 6 0.000000489 -0.000002454 -0.000001683 23 6 0.000000194 -0.000000258 -0.000000668 24 6 0.000000165 0.000000656 -0.000000861 25 6 -0.000001073 -0.000000714 0.000005385 26 6 0.000000222 0.000000011 -0.000000932 27 6 0.000000014 0.000002559 -0.000000393 28 6 0.000000068 0.000001207 -0.000000580 29 6 -0.000000059 0.000003774 0.000000021 30 6 -0.000000050 0.000003083 -0.000000063 31 6 -0.000000488 0.000004309 0.000000491 32 1 0.000000692 -0.000001937 -0.000002538 33 1 -0.000000368 -0.000001694 0.000001687 34 1 -0.000000067 -0.000003347 0.000000820 35 1 0.000000560 0.000002287 -0.000002701 36 1 0.000000755 0.000001333 -0.000003392 37 1 0.000001094 0.000000742 -0.000004627 38 1 -0.000000509 0.000001460 0.000001931 39 1 -0.000000217 0.000002617 0.000000388 40 1 0.000000427 -0.000003281 -0.000001230 41 1 -0.000000116 0.000002693 0.000000075 42 1 -0.000000599 -0.000004507 0.000003162 43 1 0.000000545 -0.000003441 -0.000001634 44 1 -0.000001576 0.000000353 0.000006379 45 1 0.000000363 -0.000001474 -0.000001263 46 1 -0.000000041 0.000003069 -0.000000415 47 1 0.000000076 0.000000652 -0.000000521 48 1 -0.000000302 0.000005222 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006379 RMS 0.000001916 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 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= 5.41D-11 DEPred=-1.98D-12 R=-2.74D+01 Trust test=-2.74D+01 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.19269396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 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-0.00000 0.00000 -0.00000 -0.00000 -3.13887 D102 0.00939 -0.00000 0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 0.00000 0.00000 -0.00000 -0.00000 -3.13206 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 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 0.000030 0.000004 NO Predicted change in Energy=-8.673013D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573133 2.602393 2 9 0 -3.555970 -0.942293 1.735034 3 9 0 -6.925332 -0.954868 -1.503827 4 8 0 -0.782272 0.312705 -1.216019 5 7 0 -2.180300 1.986193 0.808065 6 7 0 1.562390 -1.045272 0.237838 7 7 0 -1.971455 2.726880 -0.301201 8 7 0 -3.793208 3.458415 0.801951 9 7 0 8.655597 0.780353 -1.744315 10 6 0 -1.502351 -0.185892 -0.116560 11 6 0 -0.864617 -1.548199 0.272389 12 6 0 -1.373815 0.812793 1.053192 13 6 0 -2.968284 -0.396079 -0.486352 14 6 0 -0.773463 -2.475633 -0.936047 15 6 0 0.490715 -1.367152 0.889009 16 6 0 -3.929218 -0.766715 0.446871 17 6 0 -3.407845 -0.222458 -1.795839 18 6 0 2.654880 -0.936529 1.066528 19 6 0 -5.260992 -0.960882 0.140608 20 6 0 -4.735419 -0.407278 -2.156528 21 6 0 -3.275446 2.425725 1.441482 22 6 0 2.395062 -1.185946 2.386775 23 6 0 -5.638972 -0.773575 -1.176861 24 6 0 3.951085 -0.572952 0.484807 25 6 0 -2.963702 3.596886 -0.256543 26 6 0 5.120253 -0.544640 1.252214 27 6 0 4.025858 -0.245150 -0.872712 28 6 0 6.330432 -0.196239 0.684974 29 6 0 5.231529 0.103949 -1.451147 30 6 0 6.392613 0.130781 -0.673660 31 6 0 7.641083 0.489338 -1.264474 32 1 0 -1.520549 -1.988212 1.024416 33 1 0 -0.330069 1.111116 1.134400 34 1 0 -1.696971 0.379127 1.994473 35 1 0 -0.096413 -2.052478 -1.673600 36 1 0 -1.753595 -2.609426 -1.390741 37 1 0 -0.395688 -3.450287 -0.632526 38 1 0 -1.018352 1.250885 -1.305898 39 1 0 -2.679188 0.058537 -2.541325 40 1 0 -5.972365 -1.243686 0.900819 41 1 0 -5.069638 -0.271721 -3.174087 42 1 0 -3.644206 1.973876 2.347059 43 1 0 3.069484 -1.163932 3.225227 44 1 0 -3.084442 4.355398 -1.011536 45 1 0 5.089817 -0.802419 2.301331 46 1 0 3.122208 -0.267716 -1.463160 47 1 0 7.229047 -0.178135 1.284244 48 1 0 5.281177 0.356755 -2.500357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720036 4.673647 0.000000 4 O 4.523450 4.239945 6.279074 0.000000 5 N 4.942793 3.365675 6.042351 2.975224 0.000000 6 N 2.557727 5.333836 8.665045 3.074938 4.850018 7 N 5.855472 4.485507 6.288281 2.842410 1.350076 8 N 7.009334 4.504793 5.882506 4.799315 2.183792 9 N 9.330047 12.813888 15.679100 9.464204 11.197561 10 C 3.789000 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122472 6.343441 2.384345 3.809185 12 C 3.545628 2.882192 6.362571 2.397776 1.444774 13 C 4.969482 2.361838 4.123801 2.411107 2.823411 14 C 3.953886 4.150680 6.362437 2.802372 4.992896 15 C 1.743993 4.155950 7.803422 2.978851 4.287866 16 C 5.207839 1.352592 3.580129 3.719357 3.281413 17 C 6.196304 3.606545 3.604776 2.741574 3.628405 18 C 2.534033 6.246726 9.919048 4.310988 5.655800 19 C 6.517455 2.334446 2.339708 4.849886 4.315253 20 C 7.349436 4.101414 2.349807 4.126780 4.587608 21 C 5.786408 3.392405 5.781429 4.212253 1.339309 22 C 1.710950 5.991570 10.102472 5.032051 5.786945 23 C 7.459578 3.584201 1.339588 4.976854 4.849604 24 C 3.972344 7.619406 11.063317 5.107041 6.651887 25 C 6.974137 4.992125 6.161874 4.057718 2.083613 26 C 4.695259 8.698741 12.363664 6.454999 7.739539 27 C 4.961884 8.048009 10.992296 4.852543 6.805902 28 C 6.066075 9.969963 13.456659 7.379930 8.786964 29 C 6.276553 9.405663 12.202997 6.022015 7.973838 30 C 6.749782 10.292113 13.387885 7.197654 8.895667 31 C 8.172933 11.679924 14.639791 8.425346 10.148673 32 H 2.789931 2.396218 6.055700 3.295273 4.034597 33 H 3.242008 3.870876 7.397704 2.523176 2.072585 34 H 3.183070 2.295503 6.430661 3.338914 2.055196 35 H 4.383796 4.981950 6.918649 2.504771 5.178041 36 H 4.821777 3.974714 5.431134 3.084291 5.112391 37 H 3.909462 4.677900 7.044326 3.827534 5.900462 38 H 5.133267 4.527339 6.308481 0.971594 2.521832 39 H 6.389692 4.478577 4.486996 2.327945 3.896557 40 H 6.934938 2.574046 2.602669 5.817252 4.982015 41 H 8.297132 5.180765 2.588447 4.749431 5.413315 42 H 5.647097 2.981008 5.845738 4.862682 2.124070 43 H 2.443399 6.794589 11.059115 6.061447 6.582264 44 H 7.928019 5.985943 6.572193 4.656734 3.121146 45 H 4.425354 8.665442 12.604217 6.935177 7.928480 46 H 4.888335 7.435157 10.071092 3.955114 6.193154 47 H 6.764522 10.821448 14.447252 8.406751 9.666792 48 H 7.096623 9.885405 12.317155 6.198135 8.323123 6 7 8 9 10 6 N 0.000000 7 N 5.196899 0.000000 8 N 7.020246 2.251859 0.000000 9 N 7.587847 10.899807 12.985693 0.000000 10 C 3.202619 2.956077 4.401438 10.332817 0.000000 11 C 2.478809 4.453133 5.824368 10.006184 1.553662 12 C 3.569105 2.419770 3.593870 10.412310 1.543442 13 C 4.633887 3.283417 4.146969 11.750790 1.526396 14 C 2.979958 5.376278 6.881310 10.008092 2.538848 15 C 1.294650 4.923411 6.453346 8.843725 2.525640 16 C 5.502641 4.074022 4.242204 12.867489 2.558221 17 C 5.432873 3.604963 4.521708 12.105161 2.540123 18 C 1.375531 6.057576 7.807904 6.845227 4.386994 19 C 6.824597 4.961435 4.703397 14.151193 3.846313 20 C 6.767750 4.572165 4.958220 13.449896 3.829258 21 C 6.074639 2.197278 1.320427 12.458184 3.520213 22 C 2.308910 6.449953 7.897876 7.754130 4.738842 23 C 7.344032 5.144963 5.023174 14.389975 4.310597 24 C 2.447436 6.825188 8.736508 5.378926 5.500129 25 C 6.502273 1.320401 1.351911 12.048005 4.057653 26 C 3.733360 7.962931 9.781461 4.820108 6.772084 27 C 2.818189 6.717690 8.812416 4.821393 5.579997 28 C 4.863642 8.856552 10.763748 3.501652 7.873694 29 C 4.199519 7.751460 9.888113 3.502529 6.870973 30 C 5.054204 8.765620 10.816724 2.586377 7.920927 31 C 6.446897 9.916420 11.992854 1.159385 9.239915 32 H 3.318487 4.918605 5.905948 10.903429 2.133194 33 H 3.005867 2.713999 4.196864 9.441324 2.149738 34 H 3.967130 3.295058 3.911308 11.014318 2.193989 35 H 2.723910 5.314276 7.082697 9.199327 2.808056 36 H 4.011809 5.450755 6.766581 10.952940 2.749578 37 H 3.221134 6.383590 7.831413 10.052868 3.485283 38 H 3.783608 2.023952 4.125050 9.695303 1.926942 39 H 5.189714 3.555151 4.896703 11.385675 2.706322 40 H 7.566468 5.763465 5.183459 15.002357 4.704786 41 H 7.498227 5.181103 5.599292 13.839551 4.699082 42 H 6.377516 3.221550 2.147886 13.017257 3.914276 43 H 3.348119 7.279092 8.621769 7.725363 5.746806 44 H 7.233341 2.096517 2.143750 12.294162 4.891555 45 H 4.093864 8.312081 9.965489 5.620250 7.048616 46 H 2.435368 6.021890 8.175436 5.638784 4.817320 47 H 5.827339 9.777627 11.616678 3.482228 8.843055 48 H 4.826258 7.940684 10.142485 3.483926 7.210631 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526027 3.889889 3.056797 0.000000 15 C 1.499975 2.873254 3.846982 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845992 4.482390 17 C 3.535981 3.650479 1.392163 3.571556 4.870062 18 C 3.659461 4.392117 5.858625 4.258248 2.213720 19 C 4.437388 4.369081 2.443070 4.857116 5.814404 20 C 4.710037 4.805337 2.431539 4.633009 6.124470 21 C 4.792801 2.523592 3.431249 5.994653 5.373556 22 C 3.902226 4.469658 6.135489 4.769066 2.429543 23 C 5.049240 5.067668 2.784220 5.160249 6.495630 24 C 4.918050 5.531538 6.989428 5.287757 3.573275 25 C 5.581919 3.463282 3.999576 6.491099 6.155238 26 C 6.147021 6.637406 8.274606 6.576709 4.716044 27 C 5.189021 5.829650 7.006431 5.292688 4.106067 28 C 7.332582 7.778764 9.374330 7.634702 5.959443 29 C 6.546997 7.099630 8.271504 6.555875 5.487785 30 C 7.508753 7.985272 9.377582 7.629868 6.286345 31 C 8.880341 9.313678 10.674648 8.927682 7.694921 32 H 1.090598 2.804993 2.629305 2.153864 2.109321 33 H 2.846183 1.088576 3.443639 4.165107 2.622158 34 H 2.715322 1.085590 2.893384 4.194100 3.009570 35 H 2.152047 4.156553 3.521485 1.086941 2.716865 36 H 2.163905 4.222395 2.681845 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217063 2.425610 2.680742 3.752825 3.734838 39 H 3.713658 3.897878 2.124422 3.553974 4.883448 40 H 5.155263 5.039740 3.415726 5.649810 6.464269 41 H 5.584782 5.718843 3.413953 5.321952 6.973252 42 H 4.943215 2.859524 3.755233 6.230416 5.512345 43 H 4.933971 5.326170 7.128819 5.814207 3.485579 44 H 6.436500 4.442904 4.781825 7.211748 7.010092 45 H 6.334673 6.778296 8.536350 6.903500 4.844101 46 H 4.532829 5.264385 6.169661 4.508769 3.696784 47 H 8.270932 8.662826 10.352201 8.616748 6.853837 48 H 7.006266 7.558082 8.525056 6.864995 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615373 6.742379 0.000000 19 C 1.380260 2.780153 7.969877 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407101 4.184573 6.827452 4.135670 4.806569 22 C 6.628387 7.217777 1.368491 7.981923 8.490683 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882776 7.712201 1.466539 9.226664 9.080719 25 C 4.524160 4.141749 7.339675 5.119425 4.773076 26 C 9.087950 9.062168 2.503222 10.448884 10.429414 27 C 8.080629 7.490836 2.473507 9.369347 8.856323 28 C 10.278257 10.049337 3.768727 11.629365 11.426800 29 C 9.395734 8.652406 3.749720 10.665859 10.004948 30 C 10.421194 9.870818 4.258879 11.732913 11.239284 31 C 11.763428 11.084576 5.685850 13.059132 12.440961 32 H 2.761757 3.825391 4.306044 3.978371 4.790945 33 H 4.117380 4.453923 3.620411 5.440110 5.704633 34 H 2.948042 4.201841 4.640112 4.234936 5.203981 35 H 4.565083 3.785433 4.040205 5.581739 4.945734 36 H 3.392011 2.932280 5.317086 4.167080 3.785124 37 H 4.566453 4.565662 4.302526 5.519606 5.515048 38 H 3.951714 2.849642 4.889357 4.998428 4.158084 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634301 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347056 4.695035 7.056110 4.011886 5.209889 43 H 7.540483 8.249441 2.209884 8.885547 9.510643 44 H 5.392276 4.655801 8.078530 5.858979 5.169122 45 H 9.207784 9.451636 2.733431 10.575116 10.796477 46 H 7.322556 6.538679 2.658012 8.563328 7.889395 47 H 11.205110 11.073949 4.641720 12.566688 12.451501 48 H 9.735488 8.736758 4.614400 10.947520 10.051576 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762089 8.798594 0.000000 24 C 7.882261 2.532677 9.735018 0.000000 25 C 2.086167 7.653690 5.206245 8.108726 0.000000 26 C 8.907674 3.020789 11.032395 1.398810 9.207547 27 C 8.111603 3.764153 9.684042 1.398536 7.999678 28 C 9.985985 4.400316 12.127093 2.417286 10.082420 29 C 9.280440 4.943584 10.909311 2.417778 8.988298 30 C 10.159328 5.203887 12.076013 2.792551 9.986416 31 C 11.412379 6.607491 13.340258 4.219542 11.096587 32 H 4.768275 4.222756 4.825181 5.677404 5.909050 33 H 3.240021 3.777735 6.089206 4.646110 3.879407 34 H 2.643094 4.398647 5.188974 5.923351 4.126216 35 H 6.313817 4.842001 5.709842 4.819747 6.491896 36 H 5.974132 5.788548 4.302586 6.341000 6.424101 37 H 6.864548 4.693795 5.912115 5.331222 7.509907 38 H 3.744705 5.587967 5.046307 5.588230 3.223236 39 H 4.671386 7.182126 3.363702 7.315516 4.221503 40 H 4.585876 8.498543 2.156133 9.954788 5.815727 41 H 5.639044 9.353114 2.136565 9.739183 5.283290 42 H 1.077135 6.816070 4.893424 8.224522 3.142609 43 H 7.505033 1.076257 9.765652 2.938771 8.437265 44 H 3.126886 8.501763 5.732305 8.719307 1.077002 45 H 9.007657 2.723251 11.278544 2.156183 9.526582 46 H 7.524728 4.024163 8.780440 2.138874 7.309540 47 H 10.823547 5.059512 13.114781 3.397059 10.978021 48 H 9.645441 5.881636 11.057981 3.397750 9.138445 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115553 8.060043 7.489734 8.366106 33 H 5.697493 4.984181 6.802459 6.215369 7.030262 34 H 6.919454 6.431271 8.153836 7.742877 8.521853 35 H 6.168271 4.571758 7.093154 5.752098 6.919101 36 H 7.648421 6.265799 8.688128 7.493865 8.624596 37 H 6.513113 5.466321 7.587182 6.705841 7.675075 38 H 6.888419 5.279188 7.749992 6.355909 7.521753 39 H 8.694024 6.916223 9.573253 7.985612 9.262341 40 H 11.120176 10.203281 12.349192 11.527146 12.540367 41 H 11.113078 9.382168 12.035766 10.451014 11.738711 42 H 9.184626 8.609348 10.342404 9.833700 10.642343 43 H 2.912379 4.307193 4.245361 5.305698 5.284011 44 H 9.820995 8.469987 10.594121 9.350051 10.381527 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347484 3.321923 0.000000 34 H 9.891014 2.564455 1.773120 0.000000 35 H 8.154573 3.051489 4.236483 4.682868 0.000000 36 H 9.893345 2.504636 4.716482 4.516008 1.771004 37 H 8.972720 2.479603 4.892109 4.822746 1.768408 38 H 8.692957 4.021730 2.539355 3.480364 3.449259 39 H 10.407879 4.271550 4.487453 4.651988 3.446747 40 H 13.893086 4.515336 6.118427 4.701977 6.465956 41 H 12.875879 5.759323 6.552771 6.205844 5.491405 42 H 11.941724 4.685877 3.632960 2.541508 6.705525 43 H 6.617419 5.156686 4.593949 5.158962 5.900078 44 H 11.403828 6.843410 4.766233 5.174157 7.101234 45 H 4.570838 6.836195 5.865024 6.895702 6.652797 46 H 4.586158 5.541059 4.535054 5.966416 3.686351 47 H 2.666694 8.938642 7.669736 8.971553 8.119382 48 H 2.667234 8.011640 6.728046 8.300515 5.950329 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930622 4.789797 0.000000 39 H 3.049360 4.601058 2.388797 0.000000 40 H 4.991443 6.190279 5.969482 4.938538 0.000000 41 H 4.431854 6.197469 4.713956 2.494736 4.285381 42 H 6.209043 6.989445 4.556524 5.338172 4.226658 43 H 6.830718 5.667195 6.562990 8.233759 9.336180 44 H 7.100967 8.264488 3.740772 4.579028 6.583840 45 H 7.983042 6.760880 7.384977 9.195108 11.159212 46 H 5.409465 4.816047 4.413062 5.909744 9.447336 47 H 9.682695 8.515725 8.761879 10.623752 13.249893 48 H 7.714759 7.085843 6.473815 7.966055 11.864722 41 42 43 44 45 41 H 0.000000 42 H 6.128427 0.000000 43 H 10.391947 7.462617 0.000000 44 H 5.479769 4.155134 9.288916 0.000000 45 H 11.553197 9.164772 2.250782 10.217469 0.000000 46 H 8.368610 8.082503 4.773568 7.752396 4.281213 47 H 13.082168 11.135005 4.694802 11.497459 2.449592 48 H 10.391741 10.284696 6.323478 9.390917 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897534 0.0621763 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1203885556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0805659735 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3458 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3403 3107. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000619 -0.000003329 -0.000002092 2 9 0.000000305 -0.000003592 -0.000001001 3 9 0.000000221 -0.000000246 -0.000000771 4 8 -0.000000213 0.000001479 0.000000644 5 7 -0.000000493 -0.000001918 0.000002904 6 7 0.000000358 0.000000223 -0.000001411 7 7 -0.000001075 -0.000000328 0.000004087 8 7 -0.000000973 -0.000002210 0.000005177 9 7 -0.000000384 0.000005382 0.000000732 10 6 0.000000005 -0.000000249 -0.000000054 11 6 0.000000522 -0.000000688 -0.000001911 12 6 -0.000000228 -0.000001800 0.000001423 13 6 0.000000017 -0.000000316 -0.000000266 14 6 0.000000745 0.000000978 -0.000003284 15 6 0.000000483 -0.000001107 -0.000001764 16 6 0.000000240 -0.000001953 -0.000000621 17 6 -0.000000068 0.000001322 0.000000019 18 6 0.000000283 -0.000000570 -0.000001259 19 6 0.000000391 -0.000001957 -0.000000815 20 6 0.000000005 0.000001381 -0.000000155 21 6 -0.000000884 -0.000003267 0.000003723 22 6 0.000000582 -0.000002567 -0.000001683 23 6 0.000000102 -0.000000261 -0.000000722 24 6 0.000000205 0.000000643 -0.000000810 25 6 -0.000001347 -0.000000682 0.000005216 26 6 0.000000223 -0.000000040 -0.000000893 27 6 0.000000006 0.000002589 -0.000000512 28 6 0.000000036 0.000001139 -0.000000364 29 6 -0.000000245 0.000003778 -0.000000053 30 6 -0.000000099 0.000003126 -0.000000059 31 6 -0.000000241 0.000004273 0.000000362 32 1 0.000000693 -0.000001939 -0.000002534 33 1 -0.000000336 -0.000001688 0.000001736 34 1 -0.000000034 -0.000003369 0.000000694 35 1 0.000000578 0.000002297 -0.000002721 36 1 0.000000793 0.000001344 -0.000003365 37 1 0.000001090 0.000000749 -0.000004627 38 1 -0.000000562 0.000001403 0.000001946 39 1 -0.000000191 0.000002624 0.000000381 40 1 0.000000413 -0.000003264 -0.000001240 41 1 -0.000000132 0.000002689 0.000000040 42 1 -0.000000580 -0.000004524 0.000003090 43 1 0.000000539 -0.000003448 -0.000001667 44 1 -0.000001548 0.000000365 0.000006354 45 1 0.000000369 -0.000001483 -0.000001283 46 1 -0.000000005 0.000003096 -0.000000404 47 1 0.000000113 0.000000649 -0.000000511 48 1 -0.000000299 0.000005269 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006354 RMS 0.000001917 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 0.000000043 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -4.55D-11 DEPred=-8.67D-12 R= 5.24D+00 Trust test= 5.24D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.31559641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92979 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 -0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92432 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10047 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 0.00000 0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A79 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A80 2.09160 0.00000 0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 -0.00000 0.00000 -0.00000 -0.00000 0.00555 D2 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13680 0.00000 0.00000 -0.00000 -0.00000 3.13680 D5 -2.88293 -0.00000 0.00000 -0.00001 -0.00001 -2.88294 D6 -0.80603 0.00000 0.00000 -0.00001 -0.00001 -0.80604 D7 1.31714 -0.00000 0.00000 -0.00001 -0.00001 1.31713 D8 3.02620 0.00000 0.00000 0.00001 0.00001 3.02620 D9 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D10 -1.01322 0.00000 0.00000 0.00001 0.00001 -1.01321 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0.00000 0.00000 0.00000 0.00287 D104 -3.13206 -0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 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=-1.367717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573173 2.602389 2 9 0 -3.555966 -0.942259 1.735045 3 9 0 -6.925343 -0.954853 -1.503800 4 8 0 -0.782273 0.312678 -1.216038 5 7 0 -2.180276 1.986192 0.808040 6 7 0 1.562384 -1.045278 0.237840 7 7 0 -1.971441 2.726864 -0.301238 8 7 0 -3.793165 3.458435 0.801936 9 7 0 8.655576 0.780421 -1.744293 10 6 0 -1.502348 -0.185904 -0.116570 11 6 0 -0.864623 -1.548212 0.272388 12 6 0 -1.373797 0.812790 1.053172 13 6 0 -2.968285 -0.396084 -0.486351 14 6 0 -0.773471 -2.475655 -0.936042 15 6 0 0.490710 -1.367169 0.889008 16 6 0 -3.929219 -0.766696 0.446882 17 6 0 -3.407851 -0.222481 -1.795840 18 6 0 2.654874 -0.936545 1.066530 19 6 0 -5.260996 -0.960855 0.140627 20 6 0 -4.735428 -0.407296 -2.156520 21 6 0 -3.275406 2.425745 1.441470 22 6 0 2.395060 -1.185982 2.386774 23 6 0 -5.638980 -0.773567 -1.176843 24 6 0 3.951077 -0.572954 0.484812 25 6 0 -2.963676 3.596883 -0.256574 26 6 0 5.120251 -0.544678 1.252211 27 6 0 4.025840 -0.245099 -0.872695 28 6 0 6.330427 -0.196260 0.684976 29 6 0 5.231508 0.104017 -1.451125 30 6 0 6.392598 0.130814 -0.673645 31 6 0 7.641066 0.489390 -1.264456 32 1 0 -1.520557 -1.988217 1.024417 33 1 0 -0.330048 1.111106 1.134370 34 1 0 -1.696950 0.379134 1.994459 35 1 0 -0.096416 -2.052509 -1.673596 36 1 0 -1.753604 -2.609444 -1.390738 37 1 0 -0.395705 -3.450310 -0.632514 38 1 0 -1.018354 1.250857 -1.305927 39 1 0 -2.679194 0.058496 -2.541333 40 1 0 -5.972368 -1.243640 0.900847 41 1 0 -5.069650 -0.271753 -3.174080 42 1 0 -3.644157 1.973911 2.347058 43 1 0 3.069483 -1.163977 3.225224 44 1 0 -3.084419 4.355387 -1.011574 45 1 0 5.089822 -0.802500 2.301318 46 1 0 3.122185 -0.267637 -1.463136 47 1 0 7.229047 -0.178184 1.284239 48 1 0 5.281150 0.356866 -2.500325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523468 4.239945 6.279073 0.000000 5 N 4.942814 3.365663 6.042352 2.975224 0.000000 6 N 2.557727 5.333830 8.665045 3.074935 4.849994 7 N 5.855498 4.485491 6.288270 2.842406 1.350076 8 N 7.009351 4.504782 5.882523 4.799321 2.183792 9 N 9.330047 12.813867 15.679096 9.464187 11.197499 10 C 3.789012 2.866688 5.650183 1.405675 2.456113 11 C 2.830615 3.122480 6.343442 2.384346 3.809184 12 C 3.545648 2.882188 6.362573 2.397776 1.444774 13 C 4.969487 2.361838 4.123801 2.411107 2.823411 14 C 3.953877 4.150697 6.362446 2.802369 4.992895 15 C 1.743993 4.155950 7.803421 2.978858 4.287861 16 C 5.207841 1.352592 3.580129 3.719357 3.281406 17 C 6.196307 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246718 9.919047 4.310993 5.655784 19 C 6.517453 2.334446 2.339708 4.849885 4.315247 20 C 7.349437 4.101414 2.349807 4.126779 4.587614 21 C 5.786421 3.392395 5.781444 4.212257 1.339309 22 C 1.710950 5.991566 10.102470 5.032066 5.786950 23 C 7.459577 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619394 11.063315 5.107039 6.651857 25 C 6.974160 4.992110 6.161873 4.057720 2.083613 26 C 4.695259 8.698733 12.363664 6.455007 7.739528 27 C 4.961883 8.047989 10.992291 4.852521 6.805837 28 C 6.066074 9.969952 13.456659 7.379931 8.786940 29 C 6.276552 9.405641 12.202992 6.021991 7.973767 30 C 6.749781 10.292095 13.387883 7.197642 8.895617 31 C 8.172932 11.679904 14.639788 8.425332 10.148616 32 H 2.789928 2.396228 6.055694 3.295273 4.034597 33 H 3.242036 3.870874 7.397706 2.523176 2.072586 34 H 3.183082 2.295500 6.430664 3.338913 2.055196 35 H 4.383787 4.981965 6.918665 2.504769 5.178040 36 H 4.821770 3.974737 5.431146 3.084282 5.112391 37 H 3.909444 4.677917 7.044332 3.827533 5.900461 38 H 5.133293 4.527333 6.308473 0.971594 2.521832 39 H 6.389697 4.478577 4.486996 2.327944 3.896567 40 H 6.934936 2.574046 2.602669 5.817251 4.982007 41 H 8.297132 5.180765 2.588447 4.749430 5.413324 42 H 5.647104 2.981003 5.845764 4.862687 2.124070 43 H 2.443400 6.794585 11.059112 6.061464 6.582273 44 H 7.928044 5.985927 6.572187 4.656735 3.121146 45 H 4.425354 8.665440 12.604219 6.935194 7.928494 46 H 4.888333 7.435132 10.071085 3.955075 6.193068 47 H 6.764522 10.821439 14.447254 8.406758 9.666781 48 H 7.096622 9.885379 12.317148 6.198100 8.323032 6 7 8 9 10 6 N 0.000000 7 N 5.196882 0.000000 8 N 7.020224 2.251859 0.000000 9 N 7.587846 10.899750 12.985615 0.000000 10 C 3.202610 2.956073 4.401443 10.332797 0.000000 11 C 2.478809 4.453130 5.824371 10.006184 1.553662 12 C 3.569081 2.419770 3.593870 10.412261 1.543442 13 C 4.633883 3.283408 4.146979 11.750776 1.526396 14 C 2.979966 5.376273 6.881318 10.008109 2.538849 15 C 1.294650 4.923411 6.453342 8.843724 2.525640 16 C 5.502636 4.074007 4.242205 12.867474 2.558222 17 C 5.432870 3.604961 4.521731 12.105153 2.540123 18 C 1.375531 6.057569 7.807885 6.845226 4.386991 19 C 6.824594 4.961420 4.703401 14.151181 3.846314 20 C 6.767748 4.572161 4.958246 13.449892 3.829258 21 C 6.074614 2.197277 1.320427 12.458110 3.520218 22 C 2.308910 6.449969 7.897876 7.754129 4.738848 23 C 7.344031 5.144953 5.023191 14.389969 4.310597 24 C 2.447436 6.825166 8.736472 5.378926 5.500120 25 C 6.502255 1.320401 1.351911 12.047937 4.057654 26 C 3.733359 7.962932 9.781444 4.820109 6.772083 27 C 2.818189 6.717627 8.812344 4.821393 5.579973 28 C 4.863641 8.856540 10.763717 3.501652 7.873688 29 C 4.199519 7.751390 9.888030 3.502529 6.870947 30 C 5.054203 8.765576 10.816662 2.586377 7.920911 31 C 6.446896 9.916369 11.992783 1.159385 9.239896 32 H 3.318488 4.918602 5.905951 10.903431 2.133194 33 H 3.005837 2.714003 4.196861 9.441266 2.149738 34 H 3.967104 3.295058 3.911307 11.014267 2.193988 35 H 2.723916 5.314273 7.082706 9.199341 2.808058 36 H 4.011814 5.450747 6.766593 10.952954 2.749577 37 H 3.221150 6.383585 7.831420 10.052901 3.485284 38 H 3.783604 2.023949 4.125053 9.695277 1.926941 39 H 5.189712 3.555156 4.896731 11.385669 2.706321 40 H 7.566466 5.763447 5.183457 15.002344 4.704787 41 H 7.498227 5.181102 5.599323 13.839552 4.699082 42 H 6.377489 3.221550 2.147887 13.017181 3.914282 43 H 3.348119 7.279114 8.621772 7.725362 5.746813 44 H 7.233325 2.096517 2.143750 12.294094 4.891554 45 H 4.093862 8.312108 9.965499 5.620250 7.048623 46 H 2.435369 6.021800 8.175343 5.638784 4.817284 47 H 5.827338 9.777628 11.616659 3.482228 8.843053 48 H 4.826259 7.940589 10.142379 3.483926 7.210598 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056803 0.000000 15 C 1.499975 2.873249 3.846982 2.481472 0.000000 16 C 3.167486 3.064726 1.389845 3.846006 4.482390 17 C 3.535977 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392100 5.858623 4.258251 2.213720 19 C 4.437392 4.369081 2.443070 4.857129 5.814403 20 C 4.710034 4.805340 2.431540 4.633010 6.124469 21 C 4.792803 2.523592 3.431259 5.994661 5.373550 22 C 3.902226 4.469661 6.135492 4.769062 2.429543 23 C 5.049240 5.067670 2.784220 5.160257 6.495629 24 C 4.918050 5.531510 6.989422 5.287765 3.573275 25 C 5.581919 3.463282 3.999575 6.491100 6.155238 26 C 6.147020 6.637394 8.274606 6.576708 4.716043 27 C 5.189021 5.829595 7.006415 5.292710 4.106067 28 C 7.332581 7.778742 9.374326 7.634705 5.959443 29 C 6.546997 7.099572 8.271487 6.555898 5.487785 30 C 7.508752 7.985229 9.377571 7.629881 6.286344 31 C 8.880340 9.313632 10.674635 8.927697 7.694921 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165103 2.622154 34 H 2.715320 1.085590 2.893385 4.194099 3.009560 35 H 2.152047 4.156549 3.521495 1.086941 2.716863 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217063 2.425611 2.680737 3.752822 3.734846 39 H 3.713651 3.897883 2.124422 3.553964 4.883447 40 H 5.155268 5.039738 3.415726 5.649827 6.464269 41 H 5.584778 5.718848 3.413953 5.321950 6.973251 42 H 4.943219 2.859524 3.755248 6.230426 5.512336 43 H 4.933971 5.326177 7.128822 5.814201 3.485580 44 H 6.436500 4.442904 4.781823 7.211749 7.010093 45 H 6.334671 6.778304 8.536356 6.903489 4.844100 46 H 4.532830 5.264313 6.169638 4.508804 3.696784 47 H 8.270931 8.662814 10.352200 8.616746 6.853836 48 H 7.006267 7.558011 8.525034 6.865027 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742379 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407103 4.184593 6.827430 4.135676 4.806591 22 C 6.628385 7.217781 1.368491 7.981920 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882769 7.712200 1.466539 9.226658 9.080719 25 C 4.524151 4.141759 7.339665 5.119416 4.773085 26 C 9.087946 9.062171 2.503222 10.448881 10.429417 27 C 8.080613 7.490826 2.473507 9.369336 8.856316 28 C 10.278250 10.049338 3.768726 11.629360 11.426802 29 C 9.395717 8.652396 3.749720 10.665846 10.004941 30 C 10.421181 9.870812 4.258879 11.732904 11.239282 31 C 11.763414 11.084570 5.685850 13.059122 12.440958 32 H 2.761759 3.825382 4.306044 3.978371 4.790936 33 H 4.117379 4.453926 3.620392 5.440109 5.704636 34 H 2.948042 4.201844 4.640090 4.234937 5.203985 35 H 4.565098 3.785439 4.040206 5.581755 4.945743 36 H 3.392030 2.932274 5.317088 4.167100 3.785123 37 H 4.566465 4.565657 4.302534 5.519618 5.515045 38 H 3.951708 2.849638 4.889364 4.998420 4.158079 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634296 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347067 4.695059 7.056082 4.011902 5.209917 43 H 7.540481 8.249446 2.209884 8.885543 9.510646 44 H 5.392264 4.655809 8.078524 5.858967 5.169128 45 H 9.207786 9.451644 2.733430 10.575116 10.796483 46 H 7.322536 6.538662 2.658011 8.563313 7.889384 47 H 11.205106 11.073953 4.641720 12.566685 12.451505 48 H 9.735467 8.736743 4.614400 10.947504 10.051566 21 22 23 24 25 21 C 0.000000 22 C 6.789135 0.000000 23 C 4.762105 8.798593 0.000000 24 C 7.882224 2.532677 9.735016 0.000000 25 C 2.086167 7.653701 5.206244 8.108699 0.000000 26 C 8.907654 3.020790 11.032395 1.398810 9.207543 27 C 8.111533 3.764152 9.684035 1.398536 7.999611 28 C 9.985952 4.400316 12.127092 2.417286 10.082401 29 C 9.280362 4.943583 10.909303 2.417778 8.988221 30 C 10.159268 5.203886 12.076008 2.792551 9.986363 31 C 11.412312 6.607490 13.340253 4.219541 11.096526 32 H 4.768279 4.222755 4.825176 5.677405 5.909050 33 H 3.240018 3.777743 6.089208 4.646076 3.879408 34 H 2.643092 4.398641 5.188977 5.923319 4.126215 35 H 6.313824 4.841996 5.709857 4.819752 6.491900 36 H 5.974145 5.788544 4.302597 6.341006 6.424102 37 H 6.864554 4.693788 5.912121 5.331239 7.509908 38 H 3.744708 5.587989 5.046300 5.588227 3.223237 39 H 4.671409 7.182132 3.363702 7.315517 4.221521 40 H 4.585877 8.498538 2.156133 9.954781 5.815712 41 H 5.639069 9.353117 2.136565 9.739185 5.283304 42 H 1.077135 6.816057 4.893448 8.224479 3.142609 43 H 7.505032 1.076257 9.765651 2.938771 8.437281 44 H 3.126887 8.501778 5.732301 8.719284 1.077002 45 H 9.007660 2.723252 11.278547 2.156183 9.526606 46 H 7.524641 4.024161 8.780429 2.138874 7.309447 47 H 10.823525 5.059513 13.114782 3.397059 10.978016 48 H 9.645344 5.881635 11.057970 3.397750 9.138341 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115556 8.060043 7.489736 8.366107 33 H 5.697479 4.984112 6.802433 6.215298 7.030211 34 H 6.919435 6.431218 8.153809 7.742821 8.521809 35 H 6.168267 4.571780 7.093155 5.752120 6.919112 36 H 7.648419 6.265817 8.688130 7.493885 8.624607 37 H 6.513114 5.466363 7.587192 6.705885 7.675103 38 H 6.888432 5.279154 7.749995 6.355871 7.521734 39 H 8.694029 6.916214 9.573257 7.985602 9.262338 40 H 11.120171 10.203269 12.349185 11.527133 12.540356 41 H 11.113084 9.382165 12.035771 10.451011 11.738712 42 H 9.184597 8.609278 10.342364 9.833622 10.642279 43 H 2.912380 4.307191 4.245361 5.305696 5.284010 44 H 9.820996 8.469920 10.594107 9.349973 10.381477 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347428 3.321928 0.000000 34 H 9.890966 2.564458 1.773120 0.000000 35 H 8.154586 3.051489 4.236475 4.682865 0.000000 36 H 9.893358 2.504637 4.716479 4.516012 1.771004 37 H 8.972751 2.479603 4.892106 4.822745 1.768409 38 H 8.692934 4.021730 2.539359 3.480365 3.449258 39 H 10.407874 4.271539 4.487457 4.651992 3.446745 40 H 13.893074 4.515338 6.118426 4.701977 6.465975 41 H 12.875880 5.759313 6.552775 6.205849 5.491411 42 H 11.941653 4.685884 3.632954 2.541506 6.705533 43 H 6.617417 5.156685 4.593962 5.158959 5.900072 44 H 11.403767 6.843408 4.766235 5.174156 7.101237 45 H 4.570839 6.836192 5.865036 6.895701 6.652784 46 H 4.586158 5.541063 4.534963 5.966350 3.686388 47 H 2.666694 8.938641 7.669723 8.971534 8.119378 48 H 2.667234 8.011644 6.727959 8.300449 5.950360 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930611 4.789796 0.000000 39 H 3.049342 4.601046 2.388796 0.000000 40 H 4.991468 6.190295 5.969474 4.938538 0.000000 41 H 4.431847 6.197462 4.713951 2.494737 4.285381 42 H 6.209061 6.989453 4.556528 5.338196 4.226669 43 H 6.830714 5.667186 6.563015 8.233767 9.336174 44 H 7.100965 8.264488 3.740772 4.579044 6.583822 45 H 7.983032 6.760863 7.385005 9.195118 11.159210 46 H 5.409493 4.816107 4.413004 5.909727 9.447322 47 H 9.682692 8.515726 8.761891 10.623759 13.249888 48 H 7.714787 7.085900 6.473759 7.966039 11.864706 41 42 43 44 45 41 H 0.000000 42 H 6.128458 0.000000 43 H 10.391951 7.462605 0.000000 44 H 5.479781 4.155135 9.288937 0.000000 45 H 11.553205 9.164766 2.250786 10.217498 0.000000 46 H 8.368603 8.082419 4.773565 7.752303 4.281213 47 H 13.082175 11.134974 4.694803 11.497460 2.449593 48 H 10.391735 10.284603 6.323476 9.390809 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897526 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1210306413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0812080667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3174 2865. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2404 756. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000670 -0.000003431 -0.000002052 2 9 0.000000462 -0.000003618 -0.000000956 3 9 0.000000176 -0.000000257 -0.000000822 4 8 -0.000000176 0.000001323 0.000000604 5 7 -0.000001056 -0.000001794 0.000003310 6 7 0.000000217 0.000000125 -0.000001398 7 7 -0.000000723 -0.000000214 0.000004023 8 7 -0.000001381 -0.000002763 0.000005232 9 7 -0.000000485 0.000005256 0.000000771 10 6 -0.000000000 -0.000000459 0.000000018 11 6 0.000000482 -0.000000668 -0.000001993 12 6 -0.000000283 -0.000002053 0.000001246 13 6 0.000000092 -0.000000368 -0.000000141 14 6 0.000000761 0.000001113 -0.000003218 15 6 0.000000532 -0.000000985 -0.000001861 16 6 0.000000231 -0.000001938 -0.000000880 17 6 -0.000000012 0.000001357 0.000000074 18 6 0.000000363 -0.000000620 -0.000001463 19 6 0.000000261 -0.000001982 -0.000000976 20 6 -0.000000074 0.000001407 -0.000000187 21 6 -0.000000532 -0.000002956 0.000003642 22 6 0.000000398 -0.000002439 -0.000001500 23 6 0.000000222 -0.000000301 -0.000000407 24 6 0.000000173 0.000000678 -0.000000984 25 6 -0.000001218 -0.000000462 0.000005297 26 6 0.000000210 0.000000005 -0.000000870 27 6 -0.000000024 0.000002535 -0.000000358 28 6 0.000000132 0.000001212 -0.000000526 29 6 -0.000000154 0.000003753 -0.000000019 30 6 -0.000000229 0.000003023 0.000000007 31 6 -0.000000030 0.000004470 0.000000285 32 1 0.000000707 -0.000001928 -0.000002547 33 1 -0.000000355 -0.000001693 0.000001670 34 1 -0.000000040 -0.000003287 0.000000777 35 1 0.000000541 0.000002262 -0.000002675 36 1 0.000000753 0.000001327 -0.000003397 37 1 0.000001095 0.000000733 -0.000004628 38 1 -0.000000502 0.000001551 0.000001908 39 1 -0.000000197 0.000002628 0.000000344 40 1 0.000000472 -0.000003266 -0.000001279 41 1 -0.000000121 0.000002702 0.000000033 42 1 -0.000000504 -0.000004401 0.000002966 43 1 0.000000560 -0.000003435 -0.000001602 44 1 -0.000001571 0.000000377 0.000006339 45 1 0.000000365 -0.000001467 -0.000001230 46 1 -0.000000035 0.000003057 -0.000000404 47 1 0.000000109 0.000000667 -0.000000510 48 1 -0.000000281 0.000005222 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006339 RMS 0.000001918 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 0.000000067 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= 8.19D-12 DEPred=-1.37D-11 R=-5.98D-01 Trust test=-5.98D-01 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-7.96820743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.594097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742507 -1.573114 2.602394 2 9 0 -3.555972 -0.942311 1.735027 3 9 0 -6.925327 -0.954873 -1.503842 4 8 0 -0.782271 0.312720 -1.216008 5 7 0 -2.180313 1.986192 0.808080 6 7 0 1.562394 -1.045269 0.237836 7 7 0 -1.971461 2.726891 -0.301177 8 7 0 -3.793232 3.458402 0.801960 9 7 0 8.655609 0.780316 -1.744327 10 6 0 -1.502352 -0.185885 -0.116555 11 6 0 -0.864615 -1.548192 0.272389 12 6 0 -1.373825 0.812794 1.053203 13 6 0 -2.968283 -0.396076 -0.486352 14 6 0 -0.773459 -2.475621 -0.936051 15 6 0 0.490717 -1.367143 0.889008 16 6 0 -3.929218 -0.766724 0.446865 17 6 0 -3.407842 -0.222444 -1.795839 18 6 0 2.654883 -0.936521 1.066526 19 6 0 -5.260990 -0.960894 0.140597 20 6 0 -4.735415 -0.407268 -2.156533 21 6 0 -3.275469 2.425711 1.441488 22 6 0 2.395064 -1.185928 2.386775 23 6 0 -5.638968 -0.773578 -1.176871 24 6 0 3.951089 -0.572952 0.484803 25 6 0 -2.963715 3.596888 -0.256524 26 6 0 5.120253 -0.544612 1.252217 27 6 0 4.025869 -0.245186 -0.872724 28 6 0 6.330434 -0.196220 0.684975 29 6 0 5.231542 0.103904 -1.451161 30 6 0 6.392621 0.130763 -0.673667 31 6 0 7.641094 0.489311 -1.264484 32 1 0 -1.520545 -1.988210 1.024415 33 1 0 -0.330080 1.111121 1.134417 34 1 0 -1.696982 0.379122 1.994481 35 1 0 -0.096411 -2.052461 -1.673603 36 1 0 -1.753591 -2.609416 -1.390744 37 1 0 -0.395680 -3.450275 -0.632535 38 1 0 -1.018351 1.250901 -1.305881 39 1 0 -2.679185 0.058561 -2.541321 40 1 0 -5.972363 -1.243709 0.900805 41 1 0 -5.069632 -0.271703 -3.174091 42 1 0 -3.644234 1.973853 2.347058 43 1 0 3.069485 -1.163910 3.225227 44 1 0 -3.084452 4.355406 -1.011512 45 1 0 5.089811 -0.802361 2.301341 46 1 0 3.122223 -0.267771 -1.463177 47 1 0 7.229044 -0.178094 1.284250 48 1 0 5.281195 0.356682 -2.500377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430254 0.000000 3 F 8.720038 4.673647 0.000000 4 O 4.523440 4.239944 6.279074 0.000000 5 N 4.942782 3.365680 6.042351 2.975225 0.000000 6 N 2.557727 5.333840 8.665045 3.074939 4.850030 7 N 5.855458 4.485515 6.288289 2.842412 1.350076 8 N 7.009325 4.504795 5.882494 4.799312 2.183792 9 N 9.330048 12.813901 15.679103 9.464214 11.197594 10 C 3.788994 2.866686 5.650182 1.405675 2.456115 11 C 2.830615 3.122468 6.343441 2.384344 3.809186 12 C 3.545618 2.882194 6.362570 2.397776 1.444774 13 C 4.969480 2.361838 4.123801 2.411107 2.823411 14 C 3.953891 4.150672 6.362432 2.802374 4.992896 15 C 1.743993 4.155951 7.803423 2.978848 4.287868 16 C 5.207838 1.352592 3.580129 3.719358 3.281416 17 C 6.196302 3.606545 3.604776 2.741574 3.628402 18 C 2.534033 6.246730 9.919049 4.310985 5.655808 19 C 6.517456 2.334446 2.339708 4.849886 4.315255 20 C 7.349435 4.101414 2.349807 4.126780 4.587606 21 C 5.786400 3.392406 5.781417 4.212250 1.339309 22 C 1.710950 5.991573 10.102473 5.032042 5.786942 23 C 7.459579 3.584201 1.339588 4.976854 4.849604 24 C 3.972344 7.619413 11.063318 5.107042 6.651904 25 C 6.974124 4.992131 6.161875 4.057717 2.083613 26 C 4.695259 8.698744 12.363663 6.454994 7.739540 27 C 4.961885 8.048022 10.992300 4.852558 6.805942 28 C 6.066074 9.969969 13.456658 7.379927 8.786973 29 C 6.276554 9.405677 12.203001 6.022030 7.973881 30 C 6.749782 10.292123 13.387887 7.197661 8.895695 31 C 8.172933 11.679935 14.639794 8.425355 10.148705 32 H 2.789932 2.396213 6.055703 3.295273 4.034596 33 H 3.241992 3.870878 7.397703 2.523176 2.072585 34 H 3.183063 2.295505 6.430660 3.338914 2.055196 35 H 4.383800 4.981943 6.918642 2.504771 5.178042 36 H 4.821781 3.974702 5.431128 3.084295 5.112390 37 H 3.909471 4.677892 7.044323 3.827535 5.900462 38 H 5.133253 4.527341 6.308485 0.971594 2.521832 39 H 6.389690 4.478577 4.486996 2.327946 3.896553 40 H 6.934940 2.574046 2.602670 5.817252 4.982018 41 H 8.297132 5.180765 2.588447 4.749432 5.413311 42 H 5.647093 2.981004 5.845719 4.862678 2.124069 43 H 2.443399 6.794592 11.059116 6.061438 6.582258 44 H 7.928005 5.985951 6.572197 4.656733 3.121146 45 H 4.425353 8.665441 12.604214 6.935165 7.928465 46 H 4.888336 7.435173 10.071098 3.955141 6.193210 47 H 6.764521 10.821451 14.447251 8.406745 9.666792 48 H 7.096624 9.885422 12.317161 6.198158 8.323178 6 7 8 9 10 6 N 0.000000 7 N 5.196908 0.000000 8 N 7.020258 2.251859 0.000000 9 N 7.587848 10.899837 12.985737 0.000000 10 C 3.202624 2.956080 4.401435 10.332829 0.000000 11 C 2.478809 4.453136 5.824365 10.006185 1.553662 12 C 3.569118 2.419769 3.593870 10.412337 1.543442 13 C 4.633890 3.283423 4.146961 11.750798 1.526396 14 C 2.979953 5.376281 6.881303 10.008084 2.538848 15 C 1.294650 4.923411 6.453347 8.843726 2.525639 16 C 5.502643 4.074030 4.242201 12.867499 2.558221 17 C 5.432874 3.604966 4.521694 12.105166 2.540123 18 C 1.375531 6.057578 7.807915 6.845227 4.386996 19 C 6.824598 4.961444 4.703392 14.151200 3.846313 20 C 6.767750 4.572169 4.958204 13.449899 3.829258 21 C 6.074652 2.197278 1.320426 12.458224 3.520209 22 C 2.308910 6.449944 7.897876 7.754131 4.738839 23 C 7.344033 5.144971 5.023163 14.389980 4.310596 24 C 2.447436 6.825198 8.736528 5.378927 5.500134 25 C 6.502283 1.320401 1.351912 12.048042 4.057653 26 C 3.733361 7.962925 9.781465 4.820109 6.772084 27 C 2.818189 6.717728 8.812461 4.821393 5.580012 28 C 4.863643 8.856553 10.763761 3.501652 7.873696 29 C 4.199519 7.751501 9.888162 3.502530 6.870988 30 C 5.054205 8.765643 10.816758 2.586377 7.920937 31 C 6.446898 9.916448 11.992894 1.159385 9.239926 32 H 3.318486 4.918607 5.905944 10.903429 2.133194 33 H 3.005883 2.713996 4.196865 9.441356 2.149738 34 H 3.967143 3.295058 3.911309 11.014344 2.193989 35 H 2.723907 5.314280 7.082691 9.199320 2.808056 36 H 4.011805 5.450761 6.766572 10.952933 2.749578 37 H 3.221125 6.383593 7.831408 10.052851 3.485283 38 H 3.783610 2.023955 4.125047 9.695318 1.926942 39 H 5.189715 3.555151 4.896687 11.385678 2.706322 40 H 7.566470 5.763475 5.183457 15.002365 4.704786 41 H 7.498227 5.181106 5.599273 13.839552 4.699083 42 H 6.377530 3.221550 2.147886 13.017300 3.914271 43 H 3.348119 7.279080 8.621768 7.725364 5.746802 44 H 7.233349 2.096517 2.143750 12.294199 4.891555 45 H 4.093866 8.312057 9.965476 5.620250 7.048609 46 H 2.435368 6.021948 8.175496 5.638784 4.817343 47 H 5.827341 9.777618 11.616681 3.482228 8.843053 48 H 4.826258 7.940743 10.142550 3.483926 7.210652 11 12 13 14 15 11 C 0.000000 12 C 2.538350 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526027 3.889889 3.056794 0.000000 15 C 1.499975 2.873256 3.846982 2.481472 0.000000 16 C 3.167480 3.064728 1.389845 3.845986 4.482391 17 C 3.535983 3.650478 1.392163 3.571557 4.870062 18 C 3.659461 4.392125 5.858626 4.258246 2.213720 19 C 4.437387 4.369082 2.443070 4.857109 5.814404 20 C 4.710038 4.805335 2.431539 4.633008 6.124471 21 C 4.792798 2.523592 3.431241 5.994648 5.373559 22 C 3.902226 4.469656 6.135488 4.769068 2.429543 23 C 5.049240 5.067667 2.784220 5.160245 6.495631 24 C 4.918050 5.531553 6.989431 5.287753 3.573275 25 C 5.581919 3.463282 3.999576 6.491098 6.155238 26 C 6.147022 6.637409 8.274606 6.576712 4.716044 27 C 5.189021 5.829683 7.006441 5.292674 4.106067 28 C 7.332583 7.778772 9.374331 7.634702 5.959444 29 C 6.546997 7.099664 8.271515 6.555861 5.487785 30 C 7.508754 7.985294 9.377589 7.629861 6.286346 31 C 8.880342 9.313703 10.674656 8.927675 7.694922 32 H 1.090598 2.804992 2.629307 2.153864 2.109321 33 H 2.846184 1.088576 3.443639 4.165109 2.622161 34 H 2.715323 1.085590 2.893384 4.194099 3.009575 35 H 2.152047 4.156554 3.521481 1.086941 2.716865 36 H 2.163905 4.222395 2.681842 1.088718 3.431826 37 H 2.157940 4.687454 3.995971 1.088480 2.727678 38 H 3.217062 2.425609 2.680745 3.752827 3.734833 39 H 3.713661 3.897876 2.124422 3.553978 4.883448 40 H 5.155260 5.039740 3.415726 5.649801 6.464270 41 H 5.584784 5.718841 3.413953 5.321953 6.973252 42 H 4.943211 2.859524 3.755221 6.230407 5.512349 43 H 4.933971 5.326166 7.128817 5.814209 3.485579 44 H 6.436501 4.442904 4.781827 7.211748 7.010091 45 H 6.334675 6.778286 8.536345 6.903509 4.844103 46 H 4.532829 5.264431 6.169677 4.508747 3.696784 47 H 8.270934 8.662828 10.352199 8.616752 6.853838 48 H 7.006266 7.558126 8.525071 6.864976 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615375 6.742379 0.000000 19 C 1.380260 2.780153 7.969879 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407096 4.184559 6.827464 4.135663 4.806554 22 C 6.628388 7.217775 1.368491 7.981924 8.490682 23 C 2.357925 2.380082 8.593447 1.383357 1.382146 24 C 7.882781 7.712202 1.466539 9.226667 9.080720 25 C 4.524164 4.141744 7.339680 5.119430 4.773072 26 C 9.087951 9.062165 2.503223 10.448885 10.429411 27 C 8.080639 7.490843 2.473507 9.369355 8.856327 28 C 10.278260 10.049336 3.768727 11.629367 11.426798 29 C 9.395745 8.652414 3.749721 10.665867 10.004953 30 C 10.421201 9.870821 4.258880 11.732919 11.239286 31 C 11.763437 11.084580 5.685851 13.059139 12.440963 32 H 2.761757 3.825396 4.306044 3.978372 4.790950 33 H 4.117380 4.453921 3.620421 5.440110 5.704632 34 H 2.948043 4.201839 4.640124 4.234936 5.203979 35 H 4.565076 3.785430 4.040203 5.581731 4.945730 36 H 3.392001 2.932283 5.317085 4.167070 3.785124 37 H 4.566447 4.565664 4.302522 5.519600 5.515049 38 H 3.951718 2.849644 4.889353 4.998432 4.158088 39 H 3.342594 1.079652 6.516059 3.859753 2.143161 40 H 2.146629 3.858968 8.634303 1.078866 3.402497 41 H 3.828434 2.159525 8.837021 3.390982 1.079585 42 H 3.347045 4.695019 7.056126 4.011871 5.209869 43 H 7.540484 8.249438 2.209885 8.885549 9.510642 44 H 5.392282 4.655799 8.078533 5.858986 5.169121 45 H 9.207782 9.451630 2.733431 10.575114 10.796472 46 H 7.322570 6.538690 2.658012 8.563339 7.889403 47 H 11.205111 11.073945 4.641720 12.566689 12.451497 48 H 9.735502 8.736769 4.614400 10.947531 10.051584 21 22 23 24 25 21 C 0.000000 22 C 6.789141 0.000000 23 C 4.762077 8.798595 0.000000 24 C 7.882282 2.532677 9.735020 0.000000 25 C 2.086167 7.653684 5.206245 8.108740 0.000000 26 C 8.907681 3.020789 11.032394 1.398810 9.207544 27 C 8.111646 3.764154 9.684047 1.398536 7.999720 28 C 9.986000 4.400316 12.127093 2.417287 10.082425 29 C 9.280487 4.943585 10.909317 2.417778 8.988344 30 C 10.159361 5.203888 12.076016 2.792552 9.986444 31 C 11.412417 6.607492 13.340262 4.219542 11.096621 32 H 4.768271 4.222756 4.825184 5.677404 5.909050 33 H 3.240024 3.777730 6.089206 4.646129 3.879406 34 H 2.643094 4.398649 5.188973 5.923368 4.126216 35 H 6.313812 4.842003 5.709835 4.819743 6.491895 36 H 5.974124 5.788549 4.302580 6.340997 6.424100 37 H 6.864544 4.693799 5.912112 5.331213 7.509906 38 H 3.744702 5.587955 5.046311 5.588231 3.223235 39 H 4.671373 7.182122 3.363702 7.315516 4.221495 40 H 4.585872 8.498546 2.156133 9.954792 5.815733 41 H 5.639028 9.353113 2.136565 9.739182 5.283283 42 H 1.077135 6.816077 4.893405 8.224546 3.142609 43 H 7.505035 1.076258 9.765653 2.938772 8.437257 44 H 3.126886 8.501754 5.732309 8.719319 1.077002 45 H 9.007647 2.723250 11.278541 2.156183 9.526561 46 H 7.524785 4.024165 8.780448 2.138874 7.309600 47 H 10.823554 5.059511 13.114780 3.397060 10.978015 48 H 9.645501 5.881637 11.057989 3.397750 9.138510 26 27 28 29 30 26 C 0.000000 27 C 2.408880 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420891 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799710 6.115552 8.060044 7.489732 8.366105 33 H 5.697496 4.984222 6.802469 6.215411 7.030290 34 H 6.919460 6.431302 8.153848 7.742909 8.521876 35 H 6.168275 4.571744 7.093155 5.752084 6.919095 36 H 7.648424 6.265787 8.688129 7.493853 8.624590 37 H 6.513116 5.466295 7.587180 6.705815 7.675060 38 H 6.888410 5.279210 7.749988 6.355932 7.521763 39 H 8.694019 6.916229 9.573250 7.985618 9.262343 40 H 11.120178 10.203289 12.349195 11.527154 12.540373 41 H 11.113075 9.382171 12.035763 10.451017 11.738711 42 H 9.184638 8.609391 10.342424 9.833747 10.642379 43 H 2.912378 4.307195 4.245361 5.305699 5.284012 44 H 9.820989 8.470028 10.594123 9.350097 10.381554 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861643 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347514 3.321921 0.000000 34 H 9.891039 2.564453 1.773120 0.000000 35 H 8.154567 3.051489 4.236487 4.682869 0.000000 36 H 9.893339 2.504635 4.716483 4.516006 1.771004 37 H 8.972704 2.479604 4.892111 4.822746 1.768408 38 H 8.692970 4.021731 2.539352 3.480363 3.449260 39 H 10.407882 4.271556 4.487452 4.651987 3.446747 40 H 13.893093 4.515335 6.118427 4.701977 6.465947 41 H 12.875880 5.759329 6.552770 6.205842 5.491402 42 H 11.941764 4.685871 3.632963 2.541509 6.705518 43 H 6.617420 5.156687 4.593941 5.158963 5.900081 44 H 11.403860 6.843410 4.766231 5.174157 7.101233 45 H 4.570839 6.836197 5.865011 6.895697 6.652807 46 H 4.586158 5.541057 4.535111 5.966457 3.686326 47 H 2.666694 8.938643 7.669738 8.971559 8.119387 48 H 2.667235 8.011638 6.728099 8.300555 5.950309 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930627 4.789798 0.000000 39 H 3.049369 4.601063 2.388798 0.000000 40 H 4.991431 6.190271 5.969487 4.938538 0.000000 41 H 4.431857 6.197472 4.713959 2.494736 4.285381 42 H 6.209029 6.989437 4.556521 5.338156 4.226646 43 H 6.830720 5.667200 6.562976 8.233754 9.336184 44 H 7.100968 8.264488 3.740772 4.579021 6.583849 45 H 7.983051 6.760894 7.384957 9.195100 11.159211 46 H 5.409446 4.816008 4.413101 5.909756 9.447347 47 H 9.682699 8.515729 8.761868 10.623747 13.249895 48 H 7.714742 7.085808 6.473850 7.966066 11.864732 41 42 43 44 45 41 H 0.000000 42 H 6.128406 0.000000 43 H 10.391945 7.462625 0.000000 44 H 5.479765 4.155134 9.288905 0.000000 45 H 11.553192 9.164770 2.250778 10.217443 0.000000 46 H 8.368616 8.082556 4.773570 7.752457 4.281213 47 H 13.082163 11.135018 4.694801 11.497450 2.449592 48 H 10.391746 10.284754 6.323480 9.390984 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475255 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897539 0.0621761 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1200514371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0802288491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000004 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 807 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 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 0.000000583 -0.000003260 -0.000002136 2 9 0.000000250 -0.000003591 -0.000000976 3 9 0.000000242 -0.000000243 -0.000000750 4 8 -0.000000251 0.000001582 0.000000639 5 7 -0.000000106 -0.000001944 0.000002605 6 7 0.000000511 0.000000303 -0.000001372 7 7 -0.000001328 -0.000000378 0.000004066 8 7 -0.000000869 -0.000001854 0.000005063 9 7 -0.000000357 0.000005424 0.000000723 10 6 0.000000052 -0.000000184 -0.000000091 11 6 0.000000523 -0.000000683 -0.000001905 12 6 -0.000000206 -0.000001700 0.000001508 13 6 0.000000034 -0.000000272 -0.000000396 14 6 0.000000726 0.000000909 -0.000003310 15 6 0.000000412 -0.000001201 -0.000001679 16 6 0.000000270 -0.000001978 -0.000000454 17 6 -0.000000104 0.000001323 -0.000000019 18 6 0.000000293 -0.000000547 -0.000001143 19 6 0.000000389 -0.000001957 -0.000000745 20 6 0.000000060 0.000001371 -0.000000135 21 6 -0.000001025 -0.000003377 0.000003754 22 6 0.000000681 -0.000002602 -0.000001838 23 6 0.000000051 -0.000000229 -0.000000929 24 6 0.000000238 0.000000635 -0.000000712 25 6 -0.000001314 -0.000000854 0.000005279 26 6 0.000000168 -0.000000048 -0.000000966 27 6 0.000000013 0.000002591 -0.000000485 28 6 -0.000000046 0.000001089 -0.000000245 29 6 -0.000000317 0.000003790 -0.000000091 30 6 -0.000000110 0.000003144 -0.000000043 31 6 -0.000000242 0.000004223 0.000000350 32 1 0.000000684 -0.000001954 -0.000002518 33 1 -0.000000349 -0.000001677 0.000001753 34 1 -0.000000052 -0.000003436 0.000000732 35 1 0.000000597 0.000002320 -0.000002746 36 1 0.000000801 0.000001347 -0.000003356 37 1 0.000001089 0.000000753 -0.000004625 38 1 -0.000000578 0.000001326 0.000001966 39 1 -0.000000209 0.000002612 0.000000412 40 1 0.000000377 -0.000003273 -0.000001205 41 1 -0.000000124 0.000002680 0.000000068 42 1 -0.000000667 -0.000004617 0.000003246 43 1 0.000000519 -0.000003457 -0.000001717 44 1 -0.000001543 0.000000342 0.000006382 45 1 0.000000382 -0.000001492 -0.000001317 46 1 0.000000012 0.000003113 -0.000000417 47 1 0.000000128 0.000000641 -0.000000521 48 1 -0.000000288 0.000005292 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006382 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000094 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 3.18D-11 DEPred=-3.59D-11 R=-8.86D-01 Trust test=-8.86D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.45975968D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43511 0.56489 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 -0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 -0.00000 0.00000 0.00000 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-0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D99 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D100 3.14055 0.00000 -0.00000 -0.00000 -0.00000 3.14055 D101 -3.13888 0.00000 0.00000 -0.00000 0.00000 -3.13887 D102 0.00939 0.00000 0.00000 -0.00000 0.00000 0.00939 D103 0.00286 0.00000 0.00000 -0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 -0.00000 0.00000 -3.13206 D105 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 -0.00000 0.00000 -3.14011 D111 3.13307 0.00000 -0.00000 0.00000 -0.00000 3.13307 D112 -0.00510 -0.00000 -0.00000 0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 -0.00000 0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 -0.00000 0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 -0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 -0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.183459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573147 2.602390 2 9 0 -3.555969 -0.942281 1.735037 3 9 0 -6.925336 -0.954862 -1.503818 4 8 0 -0.782273 0.312697 -1.216026 5 7 0 -2.180293 1.986192 0.808058 6 7 0 1.562388 -1.045274 0.237838 7 7 0 -1.971452 2.726875 -0.301212 8 7 0 -3.793194 3.458421 0.801949 9 7 0 8.655591 0.780374 -1.744307 10 6 0 -1.502350 -0.185895 -0.116564 11 6 0 -0.864619 -1.548203 0.272387 12 6 0 -1.373809 0.812791 1.053185 13 6 0 -2.968284 -0.396081 -0.486352 14 6 0 -0.773465 -2.475640 -0.936046 15 6 0 0.490713 -1.367157 0.889008 16 6 0 -3.929219 -0.766708 0.446874 17 6 0 -3.407847 -0.222465 -1.795840 18 6 0 2.654878 -0.936534 1.066528 19 6 0 -5.260993 -0.960872 0.140614 20 6 0 -4.735423 -0.407284 -2.156526 21 6 0 -3.275433 2.425731 1.441479 22 6 0 2.395062 -1.185958 2.386774 23 6 0 -5.638975 -0.773572 -1.176855 24 6 0 3.951083 -0.572953 0.484808 25 6 0 -2.963695 3.596885 -0.256552 26 6 0 5.120252 -0.544648 1.252214 27 6 0 4.025854 -0.245138 -0.872708 28 6 0 6.330430 -0.196242 0.684976 29 6 0 5.231524 0.103966 -1.451141 30 6 0 6.392609 0.130791 -0.673655 31 6 0 7.641079 0.489354 -1.264468 32 1 0 -1.520552 -1.988214 1.024416 33 1 0 -0.330062 1.111113 1.134390 34 1 0 -1.696964 0.379129 1.994469 35 1 0 -0.096414 -2.052488 -1.673600 36 1 0 -1.753598 -2.609431 -1.390741 37 1 0 -0.395694 -3.450294 -0.632524 38 1 0 -1.018354 1.250877 -1.305907 39 1 0 -2.679190 0.058524 -2.541328 40 1 0 -5.972366 -1.243670 0.900828 41 1 0 -5.069642 -0.271731 -3.174085 42 1 0 -3.644189 1.973886 2.347060 43 1 0 3.069484 -1.163948 3.225225 44 1 0 -3.084436 4.355395 -1.011546 45 1 0 5.089817 -0.802437 2.301329 46 1 0 3.122203 -0.267698 -1.463154 47 1 0 7.229045 -0.178143 1.284245 48 1 0 5.281171 0.356783 -2.500348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523456 4.239945 6.279073 0.000000 5 N 4.942800 3.365670 6.042351 2.975224 0.000000 6 N 2.557727 5.333835 8.665045 3.074937 4.850010 7 N 5.855481 4.485500 6.288277 2.842409 1.350076 8 N 7.009339 4.504788 5.882512 4.799318 2.183792 9 N 9.330047 12.813882 15.679100 9.464200 11.197542 10 C 3.789004 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122475 6.343442 2.384345 3.809185 12 C 3.545634 2.882191 6.362572 2.397776 1.444774 13 C 4.969484 2.361838 4.123801 2.411107 2.823411 14 C 3.953883 4.150687 6.362440 2.802371 4.992895 15 C 1.743993 4.155950 7.803422 2.978854 4.287864 16 C 5.207839 1.352592 3.580129 3.719357 3.281410 17 C 6.196304 3.606545 3.604776 2.741573 3.628407 18 C 2.534033 6.246724 9.919048 4.310990 5.655795 19 C 6.517454 2.334446 2.339708 4.849885 4.315250 20 C 7.349436 4.101414 2.349807 4.126779 4.587610 21 C 5.786411 3.392400 5.781434 4.212255 1.339309 22 C 1.710950 5.991569 10.102471 5.032056 5.786947 23 C 7.459577 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619403 11.063317 5.107041 6.651878 25 C 6.974144 4.992118 6.161873 4.057719 2.083613 26 C 4.695259 8.698737 12.363664 6.455001 7.739533 27 C 4.961884 8.048004 10.992296 4.852538 6.805884 28 C 6.066074 9.969959 13.456659 7.379930 8.786955 29 C 6.276553 9.405658 12.202997 6.022009 7.973818 30 C 6.749782 10.292108 13.387885 7.197651 8.895652 31 C 8.172933 11.679918 14.639792 8.425343 10.148656 32 H 2.789930 2.396222 6.055698 3.295273 4.034597 33 H 3.242017 3.870876 7.397705 2.523176 2.072585 34 H 3.183073 2.295502 6.430663 3.338914 2.055196 35 H 4.383793 4.981956 6.918655 2.504770 5.178041 36 H 4.821775 3.974723 5.431138 3.084288 5.112391 37 H 3.909456 4.677907 7.044328 3.827534 5.900462 38 H 5.133276 4.527336 6.308478 0.971594 2.521833 39 H 6.389694 4.478577 4.486996 2.327945 3.896561 40 H 6.934937 2.574046 2.602669 5.817251 4.982011 41 H 8.297132 5.180765 2.588447 4.749431 5.413319 42 H 5.647098 2.981005 5.845747 4.862684 2.124069 43 H 2.443399 6.794588 11.059114 6.061453 6.582267 44 H 7.928027 5.985937 6.572190 4.656734 3.121146 45 H 4.425354 8.665440 12.604217 6.935181 7.928480 46 H 4.888334 7.435151 10.071092 3.955106 6.193132 47 H 6.764522 10.821444 14.447253 8.406753 9.666786 48 H 7.096623 9.885398 12.317155 6.198127 8.323098 6 7 8 9 10 6 N 0.000000 7 N 5.196894 0.000000 8 N 7.020239 2.251859 0.000000 9 N 7.587847 10.899790 12.985670 0.000000 10 C 3.202617 2.956076 4.401440 10.332812 0.000000 11 C 2.478809 4.453132 5.824369 10.006185 1.553662 12 C 3.569097 2.419770 3.593870 10.412295 1.543442 13 C 4.633886 3.283413 4.146972 11.750787 1.526396 14 C 2.979960 5.376276 6.881313 10.008098 2.538849 15 C 1.294650 4.923411 6.453344 8.843725 2.525640 16 C 5.502640 4.074016 4.242204 12.867486 2.558221 17 C 5.432872 3.604962 4.521717 12.105160 2.540123 18 C 1.375531 6.057574 7.807898 6.845227 4.386993 19 C 6.824596 4.961429 4.703398 14.151191 3.846314 20 C 6.767749 4.572163 4.958230 13.449896 3.829258 21 C 6.074631 2.197277 1.320427 12.458161 3.520215 22 C 2.308910 6.449959 7.897876 7.754130 4.738844 23 C 7.344032 5.144959 5.023180 14.389975 4.310597 24 C 2.447436 6.825182 8.736497 5.378927 5.500126 25 C 6.502268 1.320401 1.351911 12.047986 4.057654 26 C 3.733360 7.962930 9.781453 4.820109 6.772083 27 C 2.818189 6.717674 8.812397 4.821393 5.579991 28 C 4.863642 8.856547 10.763736 3.501653 7.873692 29 C 4.199519 7.751441 9.888090 3.502530 6.870966 30 C 5.054204 8.765607 10.816705 2.586377 7.920923 31 C 6.446897 9.916406 11.992833 1.159385 9.239910 32 H 3.318487 4.918604 5.905949 10.903430 2.133194 33 H 3.005857 2.714001 4.196863 9.441306 2.149738 34 H 3.967121 3.295058 3.911308 11.014301 2.193988 35 H 2.723912 5.314275 7.082700 9.199332 2.808057 36 H 4.011810 5.450752 6.766585 10.952945 2.749578 37 H 3.221139 6.383588 7.831415 10.052879 3.485283 38 H 3.783608 2.023952 4.125051 9.695297 1.926942 39 H 5.189713 3.555153 4.896714 11.385675 2.706321 40 H 7.566468 5.763458 5.183457 15.002354 4.704786 41 H 7.498227 5.181103 5.599304 13.839553 4.699082 42 H 6.377507 3.221550 2.147886 13.017233 3.914278 43 H 3.348119 7.279100 8.621770 7.725363 5.746809 44 H 7.233337 2.096517 2.143750 12.294143 4.891555 45 H 4.093863 8.312086 9.965487 5.620250 7.048616 46 H 2.435369 6.021868 8.175413 5.638785 4.817311 47 H 5.827339 9.777625 11.616668 3.482228 8.843053 48 H 4.826259 7.940659 10.142457 3.483926 7.210623 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056799 0.000000 15 C 1.499975 2.873252 3.846982 2.481472 0.000000 16 C 3.167483 3.064726 1.389845 3.845997 4.482390 17 C 3.535980 3.650481 1.392163 3.571555 4.870062 18 C 3.659461 4.392111 5.858624 4.258249 2.213720 19 C 4.437390 4.369081 2.443070 4.857121 5.814404 20 C 4.710036 4.805338 2.431539 4.633009 6.124470 21 C 4.792802 2.523592 3.431252 5.994656 5.373554 22 C 3.902226 4.469659 6.135490 4.769065 2.429543 23 C 5.049240 5.067669 2.784220 5.160252 6.495630 24 C 4.918050 5.531529 6.989426 5.287759 3.573275 25 C 5.581919 3.463282 3.999575 6.491099 6.155238 26 C 6.147020 6.637400 8.274606 6.576710 4.716043 27 C 5.189021 5.829635 7.006427 5.292694 4.106067 28 C 7.332582 7.778755 9.374329 7.634704 5.959443 29 C 6.546997 7.099613 8.271501 6.555882 5.487785 30 C 7.508753 7.985258 9.377579 7.629872 6.286345 31 C 8.880341 9.313664 10.674645 8.927688 7.694922 32 H 1.090598 2.804994 2.629303 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165106 2.622157 34 H 2.715321 1.085590 2.893385 4.194099 3.009566 35 H 2.152047 4.156551 3.521489 1.086941 2.716864 36 H 2.163905 4.222396 2.681847 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425610 2.680740 3.752824 3.734841 39 H 3.713655 3.897880 2.124422 3.553970 4.883448 40 H 5.155265 5.039739 3.415726 5.649816 6.464270 41 H 5.584780 5.718845 3.413953 5.321951 6.973251 42 H 4.943216 2.859524 3.755238 6.230419 5.512341 43 H 4.933971 5.326172 7.128820 5.814205 3.485580 44 H 6.436501 4.442904 4.781824 7.211749 7.010093 45 H 6.334673 6.778295 8.536351 6.903498 4.844101 46 H 4.532830 5.264366 6.169656 4.508778 3.696784 47 H 8.270932 8.662820 10.352200 8.616749 6.853837 48 H 7.006266 7.558063 8.525051 6.865004 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615371 6.742379 0.000000 19 C 1.380260 2.780153 7.969876 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407101 4.184580 6.827445 4.135672 4.806577 22 C 6.628386 7.217779 1.368491 7.981922 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882774 7.712201 1.466539 9.226662 9.080720 25 C 4.524156 4.141753 7.339672 5.119421 4.773080 26 C 9.087948 9.062169 2.503222 10.448882 10.429415 27 C 8.080625 7.490834 2.473507 9.369345 8.856322 28 C 10.278255 10.049337 3.768726 11.629363 11.426800 29 C 9.395730 8.652405 3.749720 10.665856 10.004947 30 C 10.421190 9.870817 4.258879 11.732911 11.239284 31 C 11.763425 11.084575 5.685851 13.059130 12.440961 32 H 2.761758 3.825388 4.306044 3.978371 4.790942 33 H 4.117380 4.453924 3.620405 5.440110 5.704634 34 H 2.948042 4.201842 4.640104 4.234936 5.203982 35 H 4.565088 3.785435 4.040205 5.581745 4.945737 36 H 3.392018 2.932278 5.317087 4.167087 3.785123 37 H 4.566457 4.565660 4.302528 5.519611 5.515047 38 H 3.951712 2.849640 4.889361 4.998424 4.158082 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634299 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347059 4.695044 7.056101 4.011891 5.209899 43 H 7.540482 8.249443 2.209884 8.885545 9.510644 44 H 5.392271 4.655804 8.078529 5.858974 5.169124 45 H 9.207784 9.451638 2.733431 10.575115 10.796478 46 H 7.322552 6.538676 2.658012 8.563325 7.889393 47 H 11.205108 11.073950 4.641720 12.566687 12.451502 48 H 9.735483 8.736756 4.614400 10.947517 10.051575 21 22 23 24 25 21 C 0.000000 22 C 6.789137 0.000000 23 C 4.762095 8.798594 0.000000 24 C 7.882249 2.532677 9.735018 0.000000 25 C 2.086167 7.653694 5.206244 8.108718 0.000000 26 C 8.907664 3.020789 11.032395 1.398810 9.207543 27 C 8.111583 3.764153 9.684041 1.398536 7.999661 28 C 9.985972 4.400316 12.127093 2.417286 10.082412 29 C 9.280418 4.943583 10.909310 2.417778 8.988277 30 C 10.159309 5.203887 12.076013 2.792551 9.986400 31 C 11.412359 6.607491 13.340258 4.219542 11.096570 32 H 4.768276 4.222755 4.825179 5.677405 5.909050 33 H 3.240020 3.777738 6.089207 4.646099 3.879407 34 H 2.643093 4.398644 5.188975 5.923340 4.126216 35 H 6.313820 4.841999 5.709848 4.819749 6.491898 36 H 5.974137 5.788547 4.302590 6.341002 6.424102 37 H 6.864550 4.693793 5.912117 5.331228 7.509908 38 H 3.744706 5.587975 5.046304 5.588230 3.223237 39 H 4.671395 7.182128 3.363702 7.315517 4.221510 40 H 4.585875 8.498541 2.156133 9.954786 5.815721 41 H 5.639053 9.353115 2.136565 9.739184 5.283295 42 H 1.077135 6.816065 4.893432 8.224507 3.142609 43 H 7.505032 1.076257 9.765652 2.938771 8.437271 44 H 3.126886 8.501768 5.732303 8.719301 1.077002 45 H 9.007653 2.723251 11.278544 2.156183 9.526585 46 H 7.524706 4.024163 8.780439 2.138874 7.309517 47 H 10.823536 5.059512 13.114781 3.397059 10.978016 48 H 9.645414 5.881636 11.057980 3.397750 9.138419 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697486 4.984161 6.802449 6.215348 7.030246 34 H 6.919446 6.431255 8.153826 7.742860 8.521839 35 H 6.168271 4.571764 7.093155 5.752104 6.919105 36 H 7.648421 6.265804 8.688130 7.493871 8.624599 37 H 6.513115 5.466333 7.587187 6.705854 7.675084 38 H 6.888423 5.279181 7.749993 6.355900 7.521748 39 H 8.694025 6.916221 9.573255 7.985610 9.262341 40 H 11.120174 10.203278 12.349190 11.527143 12.540364 41 H 11.113080 9.382169 12.035768 10.451015 11.738713 42 H 9.184613 8.609328 10.342389 9.833677 10.642322 43 H 2.912379 4.307193 4.245361 5.305697 5.284011 44 H 9.820994 8.469970 10.594115 9.350031 10.381513 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347466 3.321925 0.000000 34 H 9.890999 2.564456 1.773120 0.000000 35 H 8.154578 3.051489 4.236480 4.682867 0.000000 36 H 9.893350 2.504636 4.716481 4.516010 1.771004 37 H 8.972731 2.479603 4.892108 4.822745 1.768408 38 H 8.692952 4.021730 2.539356 3.480364 3.449259 39 H 10.407879 4.271546 4.487455 4.651990 3.446746 40 H 13.893083 4.515337 6.118426 4.701977 6.465963 41 H 12.875881 5.759320 6.552773 6.205846 5.491407 42 H 11.941701 4.685879 3.632958 2.541507 6.705528 43 H 6.617418 5.156685 4.593953 5.158960 5.900076 44 H 11.403811 6.843409 4.766233 5.174157 7.101236 45 H 4.570839 6.836194 5.865024 6.895698 6.652794 46 H 4.586158 5.541060 4.535029 5.966398 3.686361 47 H 2.666694 8.938642 7.669729 8.971544 8.119382 48 H 2.667235 8.011642 6.728022 8.300496 5.950338 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930618 4.789797 0.000000 39 H 3.049353 4.601053 2.388796 0.000000 40 H 4.991452 6.190285 5.969479 4.938538 0.000000 41 H 4.431851 6.197466 4.713954 2.494737 4.285381 42 H 6.209049 6.989447 4.556525 5.338181 4.226661 43 H 6.830716 5.667192 6.562999 8.233762 9.336178 44 H 7.100966 8.264488 3.740772 4.579035 6.583832 45 H 7.983040 6.760878 7.384985 9.195110 11.159210 46 H 5.409472 4.816063 4.413049 5.909741 9.447334 47 H 9.682695 8.515728 8.761882 10.623754 13.249891 48 H 7.714767 7.085859 6.473802 7.966052 11.864718 41 42 43 44 45 41 H 0.000000 42 H 6.128439 0.000000 43 H 10.391949 7.462612 0.000000 44 H 5.479774 4.155134 9.288924 0.000000 45 H 11.553199 9.164765 2.250782 10.217474 0.000000 46 H 8.368610 8.082480 4.773567 7.752374 4.281213 47 H 13.082170 11.134991 4.694802 11.497457 2.449592 48 H 10.391741 10.284670 6.323478 9.390889 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897532 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1205440238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0807214449 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2393 910. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2380 717. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000667 -0.000003364 -0.000002064 2 9 0.000000387 -0.000003607 -0.000000955 3 9 0.000000221 -0.000000248 -0.000000790 4 8 -0.000000188 0.000001396 0.000000614 5 7 -0.000000746 -0.000001870 0.000003100 6 7 0.000000336 0.000000188 -0.000001438 7 7 -0.000000901 -0.000000247 0.000004017 8 7 -0.000001154 -0.000002474 0.000005205 9 7 -0.000000384 0.000005331 0.000000727 10 6 0.000000025 -0.000000352 -0.000000010 11 6 0.000000478 -0.000000673 -0.000001989 12 6 -0.000000248 -0.000001928 0.000001347 13 6 0.000000078 -0.000000332 -0.000000210 14 6 0.000000753 0.000001043 -0.000003254 15 6 0.000000489 -0.000001058 -0.000001781 16 6 0.000000193 -0.000001953 -0.000000735 17 6 -0.000000063 0.000001342 0.000000014 18 6 0.000000300 -0.000000600 -0.000001314 19 6 0.000000323 -0.000001967 -0.000000913 20 6 -0.000000041 0.000001388 -0.000000155 21 6 -0.000000751 -0.000003096 0.000003680 22 6 0.000000482 -0.000002513 -0.000001595 23 6 0.000000157 -0.000000281 -0.000000574 24 6 0.000000209 0.000000667 -0.000000898 25 6 -0.000001289 -0.000000599 0.000005268 26 6 0.000000242 -0.000000009 -0.000000888 27 6 0.000000011 0.000002567 -0.000000454 28 6 0.000000094 0.000001205 -0.000000547 29 6 -0.000000097 0.000003770 0.000000012 30 6 -0.000000096 0.000003097 -0.000000056 31 6 -0.000000375 0.000004301 0.000000437 32 1 0.000000693 -0.000001939 -0.000002527 33 1 -0.000000339 -0.000001687 0.000001704 34 1 -0.000000041 -0.000003337 0.000000741 35 1 0.000000562 0.000002283 -0.000002700 36 1 0.000000772 0.000001336 -0.000003379 37 1 0.000001094 0.000000739 -0.000004624 38 1 -0.000000540 0.000001481 0.000001933 39 1 -0.000000192 0.000002627 0.000000365 40 1 0.000000445 -0.000003266 -0.000001258 41 1 -0.000000121 0.000002696 0.000000040 42 1 -0.000000551 -0.000004476 0.000003043 43 1 0.000000540 -0.000003443 -0.000001654 44 1 -0.000001556 0.000000370 0.000006345 45 1 0.000000364 -0.000001476 -0.000001254 46 1 -0.000000027 0.000003074 -0.000000407 47 1 0.000000086 0.000000656 -0.000000515 48 1 -0.000000300 0.000005238 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006345 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000017 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -4.23D-11 DEPred=-4.18D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-4.45452364D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 -0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 -0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 -0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92432 -0.00000 0.00000 0.00000 0.00000 1.92432 A58 2.10796 0.00000 0.00000 -0.00000 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0.00000 0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 -0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D5 -2.88293 0.00000 0.00000 0.00000 0.00000 -2.88293 D6 -0.80604 -0.00000 0.00000 0.00000 0.00000 -0.80603 D7 1.31714 -0.00000 0.00000 0.00000 0.00000 1.31714 D8 3.02620 -0.00000 0.00000 -0.00000 -0.00000 3.02620 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01322 -0.00000 0.00000 -0.00000 -0.00000 -1.01322 D11 1.06158 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0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.117672D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573135 2.602390 2 9 0 -3.555970 -0.942292 1.735034 3 9 0 -6.925333 -0.954866 -1.503826 4 8 0 -0.782273 0.312706 -1.216019 5 7 0 -2.180300 1.986192 0.808067 6 7 0 1.562390 -1.045272 0.237836 7 7 0 -1.971456 2.726881 -0.301198 8 7 0 -3.793208 3.458414 0.801955 9 7 0 8.655599 0.780352 -1.744313 10 6 0 -1.502351 -0.185891 -0.116561 11 6 0 -0.864617 -1.548199 0.272387 12 6 0 -1.373815 0.812792 1.053192 13 6 0 -2.968284 -0.396078 -0.486352 14 6 0 -0.773463 -2.475632 -0.936050 15 6 0 0.490715 -1.367152 0.889007 16 6 0 -3.929219 -0.766713 0.446871 17 6 0 -3.407846 -0.222457 -1.795840 18 6 0 2.654880 -0.936530 1.066526 19 6 0 -5.260992 -0.960880 0.140608 20 6 0 -4.735420 -0.407277 -2.156528 21 6 0 -3.275446 2.425722 1.441484 22 6 0 2.395062 -1.185948 2.386774 23 6 0 -5.638973 -0.773574 -1.176861 24 6 0 3.951085 -0.572953 0.484806 25 6 0 -2.963703 3.596886 -0.256539 26 6 0 5.120251 -0.544629 1.252216 27 6 0 4.025861 -0.245161 -0.872715 28 6 0 6.330431 -0.196229 0.684977 29 6 0 5.231532 0.103938 -1.451150 30 6 0 6.392614 0.130780 -0.673659 31 6 0 7.641085 0.489337 -1.264473 32 1 0 -1.520549 -1.988213 1.024414 33 1 0 -0.330069 1.111116 1.134400 34 1 0 -1.696970 0.379125 1.994473 35 1 0 -0.096413 -2.052477 -1.673602 36 1 0 -1.753595 -2.609425 -1.390744 37 1 0 -0.395688 -3.450286 -0.632530 38 1 0 -1.018354 1.250886 -1.305898 39 1 0 -2.679189 0.058538 -2.541326 40 1 0 -5.972365 -1.243684 0.900820 41 1 0 -5.069639 -0.271720 -3.174087 42 1 0 -3.644205 1.973873 2.347061 43 1 0 3.069484 -1.163936 3.225225 44 1 0 -3.084443 4.355399 -1.011531 45 1 0 5.089813 -0.802399 2.301336 46 1 0 3.122213 -0.267734 -1.463165 47 1 0 7.229043 -0.178116 1.284249 48 1 0 5.281183 0.356736 -2.500361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523450 4.239945 6.279073 0.000000 5 N 4.942793 3.365673 6.042351 2.975224 0.000000 6 N 2.557727 5.333837 8.665046 3.074939 4.850018 7 N 5.855472 4.485505 6.288281 2.842410 1.350076 8 N 7.009333 4.504790 5.882505 4.799316 2.183792 9 N 9.330047 12.813890 15.679103 9.464207 11.197563 10 C 3.789000 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122473 6.343442 2.384345 3.809185 12 C 3.545628 2.882192 6.362571 2.397776 1.444774 13 C 4.969482 2.361838 4.123801 2.411107 2.823411 14 C 3.953886 4.150682 6.362437 2.802372 4.992895 15 C 1.743993 4.155951 7.803422 2.978852 4.287866 16 C 5.207839 1.352592 3.580129 3.719357 3.281412 17 C 6.196303 3.606545 3.604776 2.741574 3.628405 18 C 2.534033 6.246726 9.919049 4.310989 5.655799 19 C 6.517454 2.334446 2.339707 4.849886 4.315251 20 C 7.349435 4.101414 2.349807 4.126780 4.587609 21 C 5.786406 3.392401 5.781428 4.212253 1.339309 22 C 1.710950 5.991571 10.102472 5.032051 5.786945 23 C 7.459577 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619407 11.063318 5.107042 6.651888 25 C 6.974137 4.992122 6.161873 4.057718 2.083613 26 C 4.695259 8.698739 12.363663 6.454998 7.739533 27 C 4.961885 8.048012 10.992299 4.852548 6.805909 28 C 6.066074 9.969962 13.456659 7.379929 8.786959 29 C 6.276554 9.405666 12.203000 6.022020 7.973845 30 C 6.749782 10.292114 13.387887 7.197656 8.895669 31 C 8.172933 11.679925 14.639794 8.425349 10.148675 32 H 2.789931 2.396220 6.055699 3.295273 4.034597 33 H 3.242008 3.870876 7.397704 2.523176 2.072585 34 H 3.183068 2.295503 6.430662 3.338914 2.055196 35 H 4.383796 4.981952 6.918651 2.504771 5.178041 36 H 4.821777 3.974716 5.431135 3.084290 5.112390 37 H 3.909462 4.677903 7.044327 3.827534 5.900462 38 H 5.133268 4.527338 6.308480 0.971594 2.521833 39 H 6.389692 4.478577 4.486996 2.327945 3.896559 40 H 6.934938 2.574046 2.602669 5.817252 4.982013 41 H 8.297132 5.180765 2.588447 4.749431 5.413316 42 H 5.647095 2.981003 5.845737 4.862682 2.124069 43 H 2.443399 6.794589 11.059114 6.061448 6.582264 44 H 7.928019 5.985941 6.572192 4.656734 3.121146 45 H 4.425353 8.665439 12.604215 6.935174 7.928470 46 H 4.888335 7.435162 10.071096 3.955123 6.193167 47 H 6.764521 10.821445 14.447252 8.406749 9.666785 48 H 7.096624 9.885409 12.317159 6.198142 8.323134 6 7 8 9 10 6 N 0.000000 7 N 5.196900 0.000000 8 N 7.020246 2.251859 0.000000 9 N 7.587847 10.899810 12.985696 0.000000 10 C 3.202620 2.956077 4.401438 10.332819 0.000000 11 C 2.478809 4.453133 5.824367 10.006185 1.553662 12 C 3.569105 2.419769 3.593870 10.412311 1.543442 13 C 4.633888 3.283416 4.146968 11.750792 1.526396 14 C 2.979958 5.376278 6.881309 10.008093 2.538848 15 C 1.294650 4.923411 6.453345 8.843725 2.525640 16 C 5.502641 4.074020 4.242202 12.867491 2.558221 17 C 5.432873 3.604964 4.521709 12.105163 2.540123 18 C 1.375531 6.057576 7.807904 6.845227 4.386994 19 C 6.824597 4.961434 4.703395 14.151195 3.846314 20 C 6.767750 4.572165 4.958221 13.449899 3.829258 21 C 6.074639 2.197278 1.320427 12.458185 3.520213 22 C 2.308910 6.449954 7.897875 7.754130 4.738842 23 C 7.344033 5.144963 5.023174 14.389978 4.310597 24 C 2.447436 6.825189 8.736509 5.378927 5.500130 25 C 6.502274 1.320401 1.351911 12.048009 4.057653 26 C 3.733361 7.962926 9.781454 4.820109 6.772083 27 C 2.818189 6.717698 8.812425 4.821393 5.580001 28 C 4.863642 8.856548 10.763743 3.501652 7.873693 29 C 4.199519 7.751468 9.888121 3.502529 6.870976 30 C 5.054204 8.765622 10.816726 2.586377 7.920929 31 C 6.446898 9.916423 11.992856 1.159385 9.239917 32 H 3.318487 4.918605 5.905947 10.903430 2.133194 33 H 3.005867 2.713999 4.196863 9.441325 2.149738 34 H 3.967129 3.295058 3.911308 11.014317 2.193988 35 H 2.723910 5.314277 7.082697 9.199327 2.808056 36 H 4.011808 5.450755 6.766581 10.952941 2.749578 37 H 3.221134 6.383590 7.831413 10.052868 3.485283 38 H 3.783609 2.023953 4.125050 9.695307 1.926942 39 H 5.189714 3.555153 4.896705 11.385678 2.706322 40 H 7.566469 5.763463 5.183456 15.002359 4.704786 41 H 7.498228 5.181104 5.599293 13.839554 4.699082 42 H 6.377515 3.221550 2.147886 13.017258 3.914275 43 H 3.348119 7.279093 8.621769 7.725363 5.746806 44 H 7.233342 2.096517 2.143750 12.294166 4.891555 45 H 4.093864 8.312071 9.965477 5.620250 7.048612 46 H 2.435368 6.021905 8.175451 5.638784 4.817326 47 H 5.827340 9.777619 11.616668 3.482228 8.843052 48 H 4.826258 7.940697 10.142498 3.483926 7.210637 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056798 0.000000 15 C 1.499975 2.873253 3.846982 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845994 4.482390 17 C 3.535981 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392116 5.858625 4.258248 2.213720 19 C 4.437389 4.369081 2.443070 4.857117 5.814404 20 C 4.710037 4.805337 2.431539 4.633008 6.124470 21 C 4.792800 2.523592 3.431248 5.994653 5.373556 22 C 3.902226 4.469657 6.135489 4.769066 2.429543 23 C 5.049240 5.067668 2.784220 5.160250 6.495630 24 C 4.918050 5.531538 6.989428 5.287757 3.573275 25 C 5.581919 3.463282 3.999575 6.491099 6.155238 26 C 6.147021 6.637401 8.274605 6.576712 4.716044 27 C 5.189021 5.829655 7.006434 5.292685 4.106067 28 C 7.332583 7.778760 9.374329 7.634704 5.959444 29 C 6.546997 7.099635 8.271508 6.555873 5.487785 30 C 7.508753 7.985272 9.377584 7.629868 6.286345 31 C 8.880342 9.313679 10.674650 8.927683 7.694922 32 H 1.090598 2.804993 2.629305 2.153865 2.109321 33 H 2.846184 1.088576 3.443639 4.165107 2.622159 34 H 2.715321 1.085590 2.893385 4.194099 3.009569 35 H 2.152047 4.156552 3.521486 1.086941 2.716864 36 H 2.163905 4.222395 2.681846 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217063 2.425610 2.680742 3.752825 3.734839 39 H 3.713657 3.897879 2.124422 3.553972 4.883448 40 H 5.155264 5.039739 3.415726 5.649811 6.464270 41 H 5.584781 5.718844 3.413953 5.321952 6.973252 42 H 4.943214 2.859524 3.755232 6.230415 5.512344 43 H 4.933971 5.326170 7.128819 5.814206 3.485579 44 H 6.436501 4.442904 4.781825 7.211748 7.010092 45 H 6.334674 6.778288 8.536347 6.903504 4.844102 46 H 4.532830 5.264395 6.169667 4.508764 3.696784 47 H 8.270933 8.662820 10.352199 8.616752 6.853838 48 H 7.006266 7.558090 8.525061 6.864992 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615373 6.742379 0.000000 19 C 1.380260 2.780153 7.969877 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407099 4.184573 6.827452 4.135668 4.806569 22 C 6.628387 7.217777 1.368491 7.981922 8.490683 23 C 2.357925 2.380082 8.593447 1.383357 1.382146 24 C 7.882777 7.712202 1.466539 9.226664 9.080720 25 C 4.524158 4.141750 7.339675 5.119423 4.773077 26 C 9.087948 9.062167 2.503223 10.448883 10.429413 27 C 8.080632 7.490839 2.473507 9.369350 8.856326 28 C 10.278256 10.049337 3.768727 11.629364 11.426800 29 C 9.395737 8.652410 3.749721 10.665862 10.004951 30 C 10.421195 9.870819 4.258879 11.732915 11.239286 31 C 11.763430 11.084578 5.685851 13.059134 12.440963 32 H 2.761758 3.825391 4.306044 3.978372 4.790944 33 H 4.117380 4.453923 3.620411 5.440110 5.704634 34 H 2.948042 4.201841 4.640111 4.234936 5.203981 35 H 4.565084 3.785433 4.040204 5.581740 4.945735 36 H 3.392013 2.932279 5.317086 4.167082 3.785123 37 H 4.566454 4.565661 4.302526 5.519608 5.515047 38 H 3.951713 2.849641 4.889359 4.998427 4.158084 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634301 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347053 4.695035 7.056109 4.011883 5.209889 43 H 7.540483 8.249441 2.209885 8.885546 9.510643 44 H 5.392274 4.655803 8.078531 5.858977 5.169123 45 H 9.207782 9.451634 2.733431 10.575114 10.796475 46 H 7.322561 6.538684 2.658012 8.563333 7.889399 47 H 11.205108 11.073948 4.641720 12.566687 12.451500 48 H 9.735492 8.736764 4.614400 10.947524 10.051581 21 22 23 24 25 21 C 0.000000 22 C 6.789138 0.000000 23 C 4.762088 8.798594 0.000000 24 C 7.882261 2.532677 9.735019 0.000000 25 C 2.086167 7.653690 5.206244 8.108727 0.000000 26 C 8.907668 3.020789 11.032394 1.398810 9.207541 27 C 8.111610 3.764154 9.684045 1.398536 7.999688 28 C 9.985980 4.400316 12.127093 2.417286 10.082415 29 C 9.280447 4.943584 10.909314 2.417778 8.988307 30 C 10.159329 5.203887 12.076015 2.792551 9.986418 31 C 11.412381 6.607491 13.340261 4.219542 11.096591 32 H 4.768274 4.222756 4.825181 5.677404 5.909050 33 H 3.240022 3.777735 6.089207 4.646110 3.879407 34 H 2.643094 4.398645 5.188975 5.923350 4.126216 35 H 6.313817 4.842001 5.709844 4.819747 6.491896 36 H 5.974132 5.788548 4.302587 6.341001 6.424101 37 H 6.864548 4.693795 5.912116 5.331222 7.509907 38 H 3.744705 5.587968 5.046306 5.588232 3.223236 39 H 4.671387 7.182126 3.363702 7.315517 4.221505 40 H 4.585873 8.498543 2.156133 9.954789 5.815724 41 H 5.639045 9.353114 2.136565 9.739184 5.283291 42 H 1.077135 6.816069 4.893422 8.224521 3.142609 43 H 7.505033 1.076257 9.765652 2.938771 8.437266 44 H 3.126886 8.501763 5.732305 8.719308 1.077002 45 H 9.007645 2.723250 11.278542 2.156183 9.526571 46 H 7.524741 4.024164 8.780445 2.138874 7.309556 47 H 10.823539 5.059512 13.114780 3.397059 10.978012 48 H 9.645452 5.881637 11.057986 3.397750 9.138460 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799710 6.115553 8.060044 7.489734 8.366106 33 H 5.697487 4.984187 6.802454 6.215374 7.030263 34 H 6.919449 6.431275 8.153832 7.742880 8.521852 35 H 6.168274 4.571756 7.093157 5.752096 6.919101 36 H 7.648423 6.265797 8.688130 7.493864 8.624596 37 H 6.513117 5.466316 7.587186 6.705838 7.675075 38 H 6.888417 5.279196 7.749991 6.355916 7.521755 39 H 8.694023 6.916226 9.573253 7.985615 9.262343 40 H 11.120175 10.203283 12.349191 11.527149 12.540368 41 H 11.113078 9.382171 12.035766 10.451018 11.738713 42 H 9.184619 8.609354 10.342399 9.833706 10.642343 43 H 2.912378 4.307194 4.245360 5.305698 5.284011 44 H 9.820990 8.469997 10.594117 9.350061 10.381530 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347484 3.321924 0.000000 34 H 9.891013 2.564455 1.773120 0.000000 35 H 8.154574 3.051489 4.236483 4.682868 0.000000 36 H 9.893346 2.504636 4.716481 4.516008 1.771004 37 H 8.972720 2.479603 4.892109 4.822745 1.768408 38 H 8.692960 4.021730 2.539355 3.480364 3.449259 39 H 10.407881 4.271549 4.487454 4.651989 3.446746 40 H 13.893087 4.515337 6.118427 4.701977 6.465958 41 H 12.875882 5.759323 6.552772 6.205845 5.491405 42 H 11.941725 4.685876 3.632960 2.541508 6.705524 43 H 6.617419 5.156686 4.593949 5.158960 5.900078 44 H 11.403831 6.843409 4.766233 5.174157 7.101235 45 H 4.570839 6.836195 5.865014 6.895693 6.652801 46 H 4.586158 5.541059 4.535065 5.966424 3.686345 47 H 2.666694 8.938642 7.669729 8.971546 8.119385 48 H 2.667235 8.011640 6.728055 8.300521 5.950325 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930621 4.789797 0.000000 39 H 3.049358 4.601056 2.388797 0.000000 40 H 4.991446 6.190281 5.969481 4.938538 0.000000 41 H 4.431853 6.197468 4.713955 2.494737 4.285381 42 H 6.209042 6.989444 4.556524 5.338172 4.226655 43 H 6.830718 5.667195 6.562991 8.233759 9.336180 44 H 7.100967 8.264488 3.740772 4.579030 6.583837 45 H 7.983046 6.760887 7.384972 9.195106 11.159209 46 H 5.409461 4.816038 4.413075 5.909750 9.447341 47 H 9.682698 8.515731 8.761876 10.623751 13.249892 48 H 7.714756 7.085836 6.473825 7.966061 11.864726 41 42 43 44 45 41 H 0.000000 42 H 6.128427 0.000000 43 H 10.391947 7.462616 0.000000 44 H 5.479771 4.155134 9.288917 0.000000 45 H 11.553196 9.164761 2.250779 10.217457 0.000000 46 H 8.368614 8.082514 4.773569 7.752413 4.281213 47 H 13.082168 11.134997 4.694801 11.497451 2.449592 48 H 10.391746 10.284706 6.323479 9.390933 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897535 0.0621763 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1203437444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0805211621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3101 640. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000641 -0.000003346 -0.000002118 2 9 0.000000352 -0.000003599 -0.000000952 3 9 0.000000220 -0.000000247 -0.000000775 4 8 -0.000000221 0.000001464 0.000000626 5 7 -0.000000485 -0.000001877 0.000002865 6 7 0.000000362 0.000000240 -0.000001417 7 7 -0.000001110 -0.000000291 0.000004022 8 7 -0.000001121 -0.000002243 0.000005124 9 7 -0.000000318 0.000005383 0.000000702 10 6 0.000000049 -0.000000307 -0.000000042 11 6 0.000000509 -0.000000676 -0.000001949 12 6 -0.000000237 -0.000001882 0.000001396 13 6 0.000000073 -0.000000307 -0.000000295 14 6 0.000000746 0.000001004 -0.000003270 15 6 0.000000429 -0.000001112 -0.000001735 16 6 0.000000252 -0.000001961 -0.000000637 17 6 -0.000000084 0.000001331 0.000000002 18 6 0.000000342 -0.000000597 -0.000001247 19 6 0.000000313 -0.000001964 -0.000000850 20 6 0.000000015 0.000001385 -0.000000145 21 6 -0.000000836 -0.000003150 0.000003749 22 6 0.000000534 -0.000002527 -0.000001677 23 6 0.000000121 -0.000000256 -0.000000721 24 6 0.000000207 0.000000649 -0.000000834 25 6 -0.000001209 -0.000000719 0.000005308 26 6 0.000000250 -0.000000030 -0.000000906 27 6 0.000000019 0.000002593 -0.000000486 28 6 0.000000062 0.000001176 -0.000000548 29 6 -0.000000088 0.000003800 0.000000024 30 6 -0.000000017 0.000003132 -0.000000079 31 6 -0.000000537 0.000004220 0.000000501 32 1 0.000000695 -0.000001941 -0.000002530 33 1 -0.000000355 -0.000001683 0.000001716 34 1 -0.000000049 -0.000003368 0.000000753 35 1 0.000000570 0.000002291 -0.000002712 36 1 0.000000779 0.000001339 -0.000003373 37 1 0.000001091 0.000000743 -0.000004624 38 1 -0.000000548 0.000001428 0.000001939 39 1 -0.000000203 0.000002610 0.000000388 40 1 0.000000417 -0.000003265 -0.000001232 41 1 -0.000000119 0.000002683 0.000000056 42 1 -0.000000589 -0.000004523 0.000003139 43 1 0.000000541 -0.000003448 -0.000001665 44 1 -0.000001561 0.000000353 0.000006363 45 1 0.000000366 -0.000001504 -0.000001275 46 1 -0.000000029 0.000003101 -0.000000407 47 1 0.000000080 0.000000629 -0.000000517 48 1 -0.000000318 0.000005268 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006363 RMS 0.000001917 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 0.000000045 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= 4.46D-11 DEPred=-2.12D-12 R=-2.10D+01 Trust test=-2.10D+01 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-4.78589990D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53145 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49525 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.757750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573179 2.602389 2 9 0 -3.555966 -0.942248 1.735048 3 9 0 -6.925345 -0.954853 -1.503795 4 8 0 -0.782274 0.312672 -1.216043 5 7 0 -2.180273 1.986193 0.808034 6 7 0 1.562383 -1.045278 0.237842 7 7 0 -1.971442 2.726860 -0.301248 8 7 0 -3.793158 3.458440 0.801932 9 7 0 8.655572 0.780433 -1.744289 10 6 0 -1.502348 -0.185906 -0.116572 11 6 0 -0.864623 -1.548214 0.272389 12 6 0 -1.373794 0.812791 1.053167 13 6 0 -2.968285 -0.396086 -0.486351 14 6 0 -0.773472 -2.475659 -0.936039 15 6 0 0.490709 -1.367171 0.889009 16 6 0 -3.929219 -0.766691 0.446884 17 6 0 -3.407851 -0.222488 -1.795841 18 6 0 2.654873 -0.936547 1.066531 19 6 0 -5.260996 -0.960850 0.140631 20 6 0 -4.735429 -0.407303 -2.156519 21 6 0 -3.275398 2.425751 1.441467 22 6 0 2.395060 -1.185988 2.386775 23 6 0 -5.638981 -0.773568 -1.176840 24 6 0 3.951076 -0.572954 0.484814 25 6 0 -2.963674 3.596881 -0.256583 26 6 0 5.120253 -0.544695 1.252209 27 6 0 4.025835 -0.245079 -0.872688 28 6 0 6.330429 -0.196274 0.684974 29 6 0 5.231503 0.104041 -1.451118 30 6 0 6.392596 0.130821 -0.673643 31 6 0 7.641062 0.489399 -1.264452 32 1 0 -1.520559 -1.988216 1.024419 33 1 0 -0.330045 1.111107 1.134363 34 1 0 -1.696945 0.379138 1.994456 35 1 0 -0.096416 -2.052517 -1.673593 36 1 0 -1.753604 -2.609448 -1.390735 37 1 0 -0.395708 -3.450314 -0.632509 38 1 0 -1.018356 1.250851 -1.305935 39 1 0 -2.679195 0.058484 -2.541336 40 1 0 -5.972369 -1.243630 0.900852 41 1 0 -5.069651 -0.271764 -3.174080 42 1 0 -3.644145 1.973921 2.347059 43 1 0 3.069484 -1.163984 3.225225 44 1 0 -3.084419 4.355383 -1.011585 45 1 0 5.089827 -0.802535 2.301311 46 1 0 3.122178 -0.267604 -1.463126 47 1 0 7.229051 -0.178213 1.284234 48 1 0 5.281141 0.356906 -2.500314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430259 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523472 4.239945 6.279072 0.000000 5 N 4.942819 3.365658 6.042352 2.975224 0.000000 6 N 2.557727 5.333830 8.665044 3.074934 4.849990 7 N 5.855505 4.485485 6.288266 2.842406 1.350076 8 N 7.009355 4.504778 5.882528 4.799323 2.183792 9 N 9.330046 12.813863 15.679096 9.464184 11.197489 10 C 3.789015 2.866688 5.650183 1.405675 2.456113 11 C 2.830615 3.122482 6.343442 2.384346 3.809183 12 C 3.545653 2.882187 6.362573 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411107 2.823411 14 C 3.953875 4.150702 6.362447 2.802369 4.992895 15 C 1.743993 4.155951 7.803421 2.978859 4.287861 16 C 5.207842 1.352592 3.580129 3.719357 3.281404 17 C 6.196308 3.606545 3.604776 2.741573 3.628413 18 C 2.534032 6.246717 9.919047 4.310994 5.655782 19 C 6.517454 2.334446 2.339707 4.849884 4.315246 20 C 7.349437 4.101414 2.349807 4.126778 4.587616 21 C 5.786425 3.392392 5.781450 4.212259 1.339309 22 C 1.710950 5.991567 10.102470 5.032069 5.786953 23 C 7.459577 3.584201 1.339588 4.976852 4.849605 24 C 3.972344 7.619393 11.063315 5.107039 6.651852 25 C 6.974166 4.992104 6.161871 4.057721 2.083613 26 C 4.695259 8.698734 12.363665 6.455011 7.739533 27 C 4.961883 8.047984 10.992289 4.852514 6.805819 28 C 6.066074 9.969952 13.456660 7.379934 8.786942 29 C 6.276552 9.405636 12.202990 6.021984 7.973749 30 C 6.749781 10.292092 13.387882 7.197640 8.895608 31 C 8.172931 11.679900 14.639787 8.425329 10.148607 32 H 2.789928 2.396232 6.055693 3.295273 4.034597 33 H 3.242044 3.870873 7.397706 2.523175 2.072586 34 H 3.183085 2.295499 6.430665 3.338913 2.055196 35 H 4.383785 4.981969 6.918668 2.504770 5.178041 36 H 4.821768 3.974743 5.431148 3.084280 5.112391 37 H 3.909440 4.677922 7.044333 3.827533 5.900461 38 H 5.133299 4.527331 6.308470 0.971594 2.521833 39 H 6.389698 4.478577 4.486996 2.327944 3.896570 40 H 6.934936 2.574046 2.602669 5.817251 4.982004 41 H 8.297133 5.180765 2.588447 4.749430 5.413327 42 H 5.647105 2.981002 5.845773 4.862689 2.124069 43 H 2.443400 6.794585 11.059112 6.061469 6.582277 44 H 7.928051 5.985921 6.572183 4.656736 3.121146 45 H 4.425354 8.665444 12.604221 6.935202 7.928507 46 H 4.888332 7.435124 10.071081 3.955061 6.193040 47 H 6.764522 10.821441 14.447255 8.406763 9.666788 48 H 7.096622 9.885371 12.317145 6.198089 8.323007 6 7 8 9 10 6 N 0.000000 7 N 5.196879 0.000000 8 N 7.020220 2.251859 0.000000 9 N 7.587846 10.899742 12.985602 0.000000 10 C 3.202609 2.956071 4.401445 10.332793 0.000000 11 C 2.478809 4.453129 5.824372 10.006183 1.553662 12 C 3.569077 2.419770 3.593870 10.412252 1.543441 13 C 4.633882 3.283405 4.146982 11.750773 1.526396 14 C 2.979967 5.376271 6.881321 10.008111 2.538849 15 C 1.294650 4.923412 6.453342 8.843724 2.525640 16 C 5.502636 4.074002 4.242205 12.867471 2.558222 17 C 5.432869 3.604959 4.521738 12.105152 2.540123 18 C 1.375531 6.057571 7.807883 6.845226 4.386990 19 C 6.824594 4.961414 4.703402 14.151179 3.846314 20 C 6.767748 4.572158 4.958253 13.449891 3.829258 21 C 6.074609 2.197277 1.320427 12.458097 3.520220 22 C 2.308910 6.449975 7.897878 7.754129 4.738850 23 C 7.344031 5.144949 5.023195 14.389968 4.310597 24 C 2.447436 6.825165 8.736467 5.378926 5.500118 25 C 6.502252 1.320401 1.351911 12.047927 4.057654 26 C 3.733358 7.962941 9.781449 4.820108 6.772085 27 C 2.818190 6.717611 8.812324 4.821393 5.579966 28 C 4.863640 8.856546 10.763718 3.501652 7.873688 29 C 4.199519 7.751373 9.888009 3.502529 6.870940 30 C 5.054203 8.765570 10.816651 2.586376 7.920907 31 C 6.446896 9.916361 11.992770 1.159385 9.239892 32 H 3.318489 4.918601 5.905952 10.903431 2.133194 33 H 3.005832 2.714005 4.196860 9.441255 2.149738 34 H 3.967098 3.295058 3.911307 11.014257 2.193988 35 H 2.723917 5.314272 7.082709 9.199342 2.808059 36 H 4.011815 5.450744 6.766596 10.952956 2.749577 37 H 3.221153 6.383584 7.831422 10.052907 3.485284 38 H 3.783604 2.023949 4.125055 9.695274 1.926941 39 H 5.189710 3.555156 4.896739 11.385668 2.706321 40 H 7.566466 5.763441 5.183455 15.002342 4.704787 41 H 7.498226 5.181101 5.599333 13.839551 4.699082 42 H 6.377483 3.221550 2.147887 13.017165 3.914285 43 H 3.348119 7.279121 8.621775 7.725361 5.746815 44 H 7.233324 2.096517 2.143750 12.294085 4.891554 45 H 4.093860 8.312127 9.965514 5.620250 7.048628 46 H 2.435370 6.021771 8.175314 5.638784 4.817273 47 H 5.827338 9.777641 11.616666 3.482228 8.843056 48 H 4.826260 7.940562 10.142349 3.483925 7.210589 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056804 0.000000 15 C 1.499975 2.873248 3.846981 2.481472 0.000000 16 C 3.167487 3.064725 1.389845 3.846009 4.482390 17 C 3.535976 3.650484 1.392163 3.571553 4.870061 18 C 3.659461 4.392098 5.858622 4.258251 2.213720 19 C 4.437392 4.369080 2.443070 4.857133 5.814403 20 C 4.710033 4.805342 2.431540 4.633009 6.124469 21 C 4.792804 2.523592 3.431263 5.994663 5.373549 22 C 3.902226 4.469663 6.135493 4.769061 2.429543 23 C 5.049240 5.067671 2.784220 5.160259 6.495629 24 C 4.918050 5.531505 6.989421 5.287766 3.573275 25 C 5.581920 3.463282 3.999575 6.491101 6.155238 26 C 6.147019 6.637397 8.274608 6.576705 4.716042 27 C 5.189022 5.829580 7.006410 5.292717 4.106067 28 C 7.332581 7.778742 9.374327 7.634703 5.959442 29 C 6.546997 7.099557 8.271483 6.555905 5.487785 30 C 7.508752 7.985221 9.377569 7.629883 6.286344 31 C 8.880340 9.313623 10.674633 8.927700 7.694920 32 H 1.090598 2.804997 2.629300 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165103 2.622154 34 H 2.715319 1.085590 2.893386 4.194099 3.009558 35 H 2.152047 4.156549 3.521497 1.086941 2.716863 36 H 2.163905 4.222396 2.681852 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217064 2.425612 2.680735 3.752821 3.734848 39 H 3.713649 3.897884 2.124422 3.553961 4.883446 40 H 5.155269 5.039738 3.415726 5.649831 6.464269 41 H 5.584776 5.718849 3.413953 5.321948 6.973250 42 H 4.943220 2.859523 3.755253 6.230430 5.512334 43 H 4.933971 5.326179 7.128823 5.814200 3.485580 44 H 6.436500 4.442905 4.781821 7.211749 7.010094 45 H 6.334670 6.778313 8.536360 6.903481 4.844099 46 H 4.532831 5.264290 6.169630 4.508816 3.696784 47 H 8.270930 8.662818 10.352203 8.616742 6.853836 48 H 7.006267 7.557991 8.525027 6.865037 6.116224 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742379 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748972 1.388059 8.079896 2.420648 0.000000 21 C 3.407105 4.184600 6.827426 4.135679 4.806599 22 C 6.628385 7.217782 1.368491 7.981920 8.490686 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882768 7.712199 1.466539 9.226657 9.080719 25 C 4.524147 4.141762 7.339665 5.119412 4.773087 26 C 9.087947 9.062173 2.503222 10.448882 10.429419 27 C 8.080609 7.490822 2.473507 9.369332 8.856314 28 C 10.278251 10.049339 3.768726 11.629360 11.426803 29 C 9.395712 8.652392 3.749720 10.665842 10.004938 30 C 10.421179 9.870811 4.258878 11.732902 11.239281 31 C 11.763411 11.084568 5.685850 13.059119 12.440957 32 H 2.761759 3.825380 4.306044 3.978371 4.790934 33 H 4.117379 4.453926 3.620390 5.440109 5.704637 34 H 2.948042 4.201845 4.640086 4.234937 5.203986 35 H 4.565101 3.785440 4.040205 5.581759 4.945745 36 H 3.392034 2.932272 5.317088 4.167104 3.785122 37 H 4.566467 4.565655 4.302535 5.519620 5.515044 38 H 3.951705 2.849636 4.889368 4.998417 4.158077 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347071 4.695068 7.056076 4.011908 5.209927 43 H 7.540482 8.249447 2.209884 8.885543 9.510647 44 H 5.392260 4.655810 8.078525 5.858961 5.169128 45 H 9.207789 9.451647 2.733430 10.575119 10.796486 46 H 7.322529 6.538655 2.658011 8.563308 7.889379 47 H 11.205108 11.073956 4.641720 12.566687 12.451508 48 H 9.735460 8.736737 4.614400 10.947499 10.051562 21 22 23 24 25 21 C 0.000000 22 C 6.789135 0.000000 23 C 4.762110 8.798594 0.000000 24 C 7.882217 2.532677 9.735016 0.000000 25 C 2.086167 7.653706 5.206243 8.108697 0.000000 26 C 8.907656 3.020790 11.032397 1.398810 9.207551 27 C 8.111514 3.764152 9.684032 1.398536 7.999593 28 C 9.985951 4.400317 12.127093 2.417286 10.082406 29 C 9.280342 4.943582 10.909300 2.417778 8.988202 30 C 10.159257 5.203886 12.076007 2.792550 9.986356 31 C 11.412299 6.607490 13.340251 4.219541 11.096517 32 H 4.768280 4.222754 4.825175 5.677405 5.909049 33 H 3.240017 3.777747 6.089208 4.646070 3.879409 34 H 2.643092 4.398640 5.188978 5.923313 4.126215 35 H 6.313827 4.841994 5.709860 4.819753 6.491901 36 H 5.974148 5.788543 4.302599 6.341007 6.424102 37 H 6.864556 4.693786 5.912121 5.331242 7.509909 38 H 3.744709 5.587995 5.046297 5.588228 3.223238 39 H 4.671416 7.182134 3.363702 7.315517 4.221526 40 H 4.585877 8.498538 2.156133 9.954780 5.815707 41 H 5.639078 9.353118 2.136565 9.739185 5.283308 42 H 1.077135 6.816055 4.893457 8.224470 3.142609 43 H 7.505032 1.076257 9.765652 2.938770 8.437287 44 H 3.126887 8.501784 5.732298 8.719283 1.077002 45 H 9.007672 2.723253 11.278550 2.156183 9.526624 46 H 7.524613 4.024160 8.780425 2.138874 7.309418 47 H 10.823530 5.059513 13.114784 3.397059 10.978028 48 H 9.645316 5.881634 11.057966 3.397750 9.138312 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382063 2.420892 0.000000 30 C 2.405011 2.404677 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447309 1.426991 32 H 6.799708 6.115557 8.060043 7.489737 8.366107 33 H 5.697483 4.984093 6.802434 6.215280 7.030202 34 H 6.919436 6.431203 8.153807 7.742806 8.521800 35 H 6.168263 4.571787 7.093152 5.752126 6.919113 36 H 7.648416 6.265823 8.688128 7.493890 8.624608 37 H 6.513110 5.466376 7.587190 6.705897 7.675108 38 H 6.888440 5.279145 7.750001 6.355862 7.521733 39 H 8.694032 6.916210 9.573259 7.985598 9.262337 40 H 11.120172 10.203266 12.349185 11.527130 12.540354 41 H 11.113085 9.382163 12.035772 10.451009 11.738712 42 H 9.184596 8.609258 10.342359 9.833602 10.642266 43 H 2.912381 4.307190 4.245362 5.305695 5.284009 44 H 9.821007 8.469903 10.594114 9.349954 10.381471 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347418 3.321929 0.000000 34 H 9.890956 2.564459 1.773120 0.000000 35 H 8.154588 3.051489 4.236474 4.682864 0.000000 36 H 9.893359 2.504638 4.716478 4.516013 1.771004 37 H 8.972757 2.479602 4.892106 4.822744 1.768409 38 H 8.692931 4.021730 2.539361 3.480366 3.449258 39 H 10.407873 4.271537 4.487458 4.651993 3.446744 40 H 13.893072 4.515339 6.118426 4.701977 6.465979 41 H 12.875880 5.759310 6.552776 6.205850 5.491412 42 H 11.941638 4.685886 3.632952 2.541506 6.705537 43 H 6.617416 5.156685 4.593967 5.158959 5.900070 44 H 11.403759 6.843408 4.766235 5.174156 7.101239 45 H 4.570839 6.836190 5.865049 6.895707 6.652776 46 H 4.586158 5.541064 4.534935 5.966330 3.686402 47 H 2.666694 8.938640 7.669728 8.971536 8.119373 48 H 2.667234 8.011646 6.727935 8.300430 5.950370 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930609 4.789796 0.000000 39 H 3.049337 4.601043 2.388795 0.000000 40 H 4.991473 6.190298 5.969471 4.938538 0.000000 41 H 4.431844 6.197460 4.713949 2.494737 4.285381 42 H 6.209067 6.989455 4.556530 5.338204 4.226673 43 H 6.830712 5.667183 6.563022 8.233769 9.336174 44 H 7.100964 8.264489 3.740773 4.579049 6.583815 45 H 7.983025 6.760852 7.385019 9.195123 11.159212 46 H 5.409503 4.816128 4.412984 5.909720 9.447317 47 H 9.682688 8.515720 8.761901 10.623763 13.249889 48 H 7.714795 7.085918 6.473742 7.966033 11.864701 41 42 43 44 45 41 H 0.000000 42 H 6.128469 0.000000 43 H 10.391952 7.462602 0.000000 44 H 5.479783 4.155135 9.288944 0.000000 45 H 11.553208 9.164773 2.250788 10.217519 0.000000 46 H 8.368598 8.082392 4.773563 7.752273 4.281213 47 H 13.082178 11.134975 4.694804 11.497475 2.449593 48 H 10.391732 10.284576 6.323474 9.390779 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1211115195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0812889476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2439 940. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2252. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2602 2150. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000666 -0.000003451 -0.000002075 2 9 0.000000487 -0.000003637 -0.000000975 3 9 0.000000143 -0.000000263 -0.000000828 4 8 -0.000000169 0.000001329 0.000000583 5 7 -0.000000812 -0.000001826 0.000003113 6 7 0.000000283 0.000000108 -0.000001349 7 7 -0.000000821 0.000000002 0.000004066 8 7 -0.000001307 -0.000002580 0.000005069 9 7 -0.000000397 0.000005285 0.000000723 10 6 -0.000000010 -0.000000454 -0.000000042 11 6 0.000000534 -0.000000637 -0.000001990 12 6 -0.000000286 -0.000002141 0.000001231 13 6 0.000000105 -0.000000361 -0.000000191 14 6 0.000000760 0.000001125 -0.000003206 15 6 0.000000487 -0.000000998 -0.000001843 16 6 0.000000348 -0.000001911 -0.000000758 17 6 -0.000000071 0.000001343 0.000000017 18 6 0.000000465 -0.000000584 -0.000001359 19 6 0.000000140 -0.000002004 -0.000000993 20 6 -0.000000028 0.000001418 -0.000000162 21 6 -0.000000730 -0.000002872 0.000003672 22 6 0.000000418 -0.000002420 -0.000001654 23 6 0.000000261 -0.000000277 -0.000000486 24 6 0.000000094 0.000000641 -0.000000943 25 6 -0.000001220 -0.000000725 0.000005385 26 6 0.000000188 0.000000005 -0.000000926 27 6 -0.000000034 0.000002525 -0.000000284 28 6 0.000000100 0.000001207 -0.000000555 29 6 -0.000000107 0.000003764 -0.000000013 30 6 -0.000000121 0.000003036 -0.000000025 31 6 -0.000000192 0.000004436 0.000000379 32 1 0.000000674 -0.000001931 -0.000002527 33 1 -0.000000329 -0.000001707 0.000001645 34 1 -0.000000072 -0.000003289 0.000000845 35 1 0.000000544 0.000002275 -0.000002669 36 1 0.000000716 0.000001324 -0.000003413 37 1 0.000001100 0.000000727 -0.000004619 38 1 -0.000000483 0.000001539 0.000001930 39 1 -0.000000196 0.000002610 0.000000361 40 1 0.000000464 -0.000003267 -0.000001252 41 1 -0.000000116 0.000002694 0.000000071 42 1 -0.000000543 -0.000004448 0.000003107 43 1 0.000000530 -0.000003434 -0.000001618 44 1 -0.000001572 0.000000338 0.000006391 45 1 0.000000364 -0.000001466 -0.000001250 46 1 -0.000000058 0.000003060 -0.000000412 47 1 0.000000093 0.000000665 -0.000000526 48 1 -0.000000288 0.000005226 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006391 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000059 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= -9.09D-12 DEPred=-2.76D-11 R= 3.30D-01 Trust test= 3.30D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-5.50410481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Quartic linear search produced a step of -0.38858. Iteration 1 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 -0.00000 0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53145 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 -0.00000 -0.00000 -0.00000 2.49520 R13 2.49525 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 -0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 -0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 -0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 -0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 -0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 -0.00000 0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 -0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 -0.00000 0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 -0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 0.00000 2.64337 R41 2.64285 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 -0.00000 0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 -0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 -0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 -0.00000 0.00000 2.69662 A1 1.55971 -0.00000 -0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 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-0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D100 3.14055 -0.00000 0.00000 -0.00000 0.00000 3.14055 D101 -3.13887 -0.00000 -0.00000 0.00000 -0.00000 -3.13887 D102 0.00939 -0.00000 -0.00000 0.00000 -0.00000 0.00939 D103 0.00287 0.00000 -0.00000 0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 -0.00000 0.00000 -0.00000 -3.13205 D105 3.13976 0.00000 0.00000 -0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 -0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 -0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 -0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 -0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D122 3.14078 0.00000 -0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 -0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 0.00000 0.00000 -0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.541241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573159 2.602392 2 9 0 -3.555967 -0.942268 1.735042 3 9 0 -6.925339 -0.954859 -1.503809 4 8 0 -0.782272 0.312685 -1.216032 5 7 0 -2.180284 1.986193 0.808047 6 7 0 1.562386 -1.045276 0.237841 7 7 0 -1.971444 2.726870 -0.301227 8 7 0 -3.793180 3.458428 0.801937 9 7 0 8.655581 0.780400 -1.744301 10 6 0 -1.502349 -0.185900 -0.116567 11 6 0 -0.864621 -1.548208 0.272390 12 6 0 -1.373803 0.812791 1.053178 13 6 0 -2.968284 -0.396083 -0.486351 14 6 0 -0.773469 -2.475649 -0.936041 15 6 0 0.490712 -1.367163 0.889010 16 6 0 -3.929218 -0.766701 0.446878 17 6 0 -3.407848 -0.222475 -1.795840 18 6 0 2.654876 -0.936540 1.066530 19 6 0 -5.260994 -0.960863 0.140621 20 6 0 -4.735424 -0.407292 -2.156523 21 6 0 -3.275420 2.425739 1.441471 22 6 0 2.395061 -1.185969 2.386776 23 6 0 -5.638976 -0.773571 -1.176849 24 6 0 3.951079 -0.572953 0.484811 25 6 0 -2.963684 3.596883 -0.256567 26 6 0 5.120253 -0.544674 1.252210 27 6 0 4.025843 -0.245106 -0.872698 28 6 0 6.330430 -0.196261 0.684973 29 6 0 5.231512 0.104005 -1.451130 30 6 0 6.392602 0.130805 -0.673650 31 6 0 7.641070 0.489374 -1.264463 32 1 0 -1.520555 -1.988215 1.024419 33 1 0 -0.330055 1.111110 1.134380 34 1 0 -1.696957 0.379133 1.994464 35 1 0 -0.096414 -2.052502 -1.673594 36 1 0 -1.753601 -2.609439 -1.390737 37 1 0 -0.395701 -3.450304 -0.632514 38 1 0 -1.018352 1.250865 -1.305918 39 1 0 -2.679191 0.058507 -2.541331 40 1 0 -5.972367 -1.243654 0.900838 41 1 0 -5.069645 -0.271745 -3.174083 42 1 0 -3.644174 1.973900 2.347055 43 1 0 3.069484 -1.163959 3.225226 44 1 0 -3.084425 4.355390 -1.011565 45 1 0 5.089824 -0.802490 2.301318 46 1 0 3.122189 -0.267647 -1.463139 47 1 0 7.229050 -0.178183 1.284236 48 1 0 5.281154 0.356847 -2.500331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523462 4.239945 6.279073 0.000000 5 N 4.942808 3.365666 6.042352 2.975224 0.000000 6 N 2.557727 5.333832 8.665044 3.074935 4.850002 7 N 5.855490 4.485496 6.288275 2.842408 1.350076 8 N 7.009346 4.504784 5.882515 4.799319 2.183792 9 N 9.330047 12.813873 15.679096 9.464190 11.197517 10 C 3.789009 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122477 6.343441 2.384345 3.809184 12 C 3.545642 2.882189 6.362572 2.397776 1.444774 13 C 4.969486 2.361838 4.123801 2.411107 2.823411 14 C 3.953880 4.150691 6.362442 2.802371 4.992895 15 C 1.743993 4.155950 7.803421 2.978855 4.287863 16 C 5.207841 1.352592 3.580129 3.719357 3.281409 17 C 6.196306 3.606545 3.604776 2.741573 3.628410 18 C 2.534032 6.246720 9.919047 4.310990 5.655789 19 C 6.517455 2.334446 2.339707 4.849885 4.315249 20 C 7.349437 4.101414 2.349807 4.126779 4.587613 21 C 5.786418 3.392397 5.781438 4.212256 1.339309 22 C 1.710950 5.991568 10.102471 5.032060 5.786948 23 C 7.459578 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619398 11.063315 5.107038 6.651866 25 C 6.974153 4.992114 6.161873 4.057720 2.083613 26 C 4.695259 8.698737 12.363664 6.455005 7.739536 27 C 4.961883 8.047993 10.992290 4.852523 6.805851 28 C 6.066075 9.969956 13.456658 7.379931 8.786951 29 C 6.276552 9.405646 12.202991 6.021994 7.973784 30 C 6.749781 10.292100 13.387882 7.197643 8.895631 31 C 8.172932 11.679909 14.639787 8.425334 10.148633 32 H 2.789929 2.396225 6.055696 3.295273 4.034597 33 H 3.242028 3.870874 7.397705 2.523176 2.072585 34 H 3.183079 2.295500 6.430663 3.338914 2.055196 35 H 4.383789 4.981960 6.918661 2.504771 5.178042 36 H 4.821772 3.974730 5.431142 3.084284 5.112391 37 H 3.909450 4.677911 7.044329 3.827534 5.900462 38 H 5.133285 4.527335 6.308476 0.971594 2.521833 39 H 6.389696 4.478577 4.486996 2.327945 3.896565 40 H 6.934937 2.574046 2.602669 5.817251 4.982009 41 H 8.297133 5.180765 2.588447 4.749431 5.413322 42 H 5.647103 2.981003 5.845753 4.862685 2.124069 43 H 2.443400 6.794586 11.059113 6.061458 6.582269 44 H 7.928037 5.985932 6.572188 4.656735 3.121146 45 H 4.425354 8.665444 12.604219 6.935191 7.928498 46 H 4.888333 7.435136 10.071084 3.955080 6.193084 47 H 6.764522 10.821444 14.447254 8.406757 9.666790 48 H 7.096622 9.885383 12.317147 6.198105 8.323052 6 7 8 9 10 6 N 0.000000 7 N 5.196887 0.000000 8 N 7.020231 2.251859 0.000000 9 N 7.587846 10.899765 12.985639 0.000000 10 C 3.202613 2.956075 4.401441 10.332802 0.000000 11 C 2.478809 4.453132 5.824369 10.006184 1.553662 12 C 3.569089 2.419770 3.593870 10.412276 1.543442 13 C 4.633883 3.283412 4.146974 11.750779 1.526396 14 C 2.979963 5.376275 6.881315 10.008103 2.538849 15 C 1.294650 4.923411 6.453343 8.843724 2.525640 16 C 5.502637 4.074013 4.242203 12.867477 2.558222 17 C 5.432871 3.604963 4.521722 12.105154 2.540123 18 C 1.375531 6.057571 7.807892 6.845226 4.386991 19 C 6.824594 4.961426 4.703398 14.151184 3.846314 20 C 6.767748 4.572163 4.958235 13.449891 3.829258 21 C 6.074622 2.197277 1.320427 12.458133 3.520216 22 C 2.308910 6.449963 7.897877 7.754129 4.738846 23 C 7.344031 5.144958 5.023183 14.389969 4.310597 24 C 2.447436 6.825172 8.736484 5.378926 5.500122 25 C 6.502260 1.320401 1.351911 12.047957 4.057653 26 C 3.733359 7.962935 9.781455 4.820108 6.772084 27 C 2.818189 6.717639 8.812360 4.821393 5.579977 28 C 4.863641 8.856546 10.763731 3.501652 7.873690 29 C 4.199519 7.751405 9.888050 3.502529 6.870952 30 C 5.054203 8.765587 10.816681 2.586377 7.920914 31 C 6.446896 9.916382 11.992804 1.159385 9.239901 32 H 3.318488 4.918603 5.905949 10.903430 2.133194 33 H 3.005847 2.714002 4.196862 9.441283 2.149738 34 H 3.967112 3.295058 3.911308 11.014283 2.193988 35 H 2.723913 5.314276 7.082703 9.199335 2.808058 36 H 4.011812 5.450750 6.766587 10.952949 2.749577 37 H 3.221146 6.383587 7.831416 10.052892 3.485283 38 H 3.783605 2.023951 4.125052 9.695283 1.926941 39 H 5.189712 3.555156 4.896721 11.385669 2.706321 40 H 7.566466 5.763454 5.183455 15.002347 4.704787 41 H 7.498227 5.181104 5.599311 13.839549 4.699082 42 H 6.377497 3.221550 2.147886 13.017205 3.914280 43 H 3.348119 7.279105 8.621771 7.725362 5.746811 44 H 7.233330 2.096517 2.143750 12.294113 4.891554 45 H 4.093862 8.312107 9.965507 5.620250 7.048623 46 H 2.435369 6.021815 8.175360 5.638784 4.817290 47 H 5.827338 9.777633 11.616673 3.482228 8.843055 48 H 4.826259 7.940607 10.142402 3.483926 7.210604 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889889 3.056801 0.000000 15 C 1.499975 2.873250 3.846982 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.846001 4.482390 17 C 3.535979 3.650482 1.392163 3.571555 4.870061 18 C 3.659461 4.392105 5.858623 4.258250 2.213720 19 C 4.437390 4.369081 2.443070 4.857125 5.814403 20 C 4.710035 4.805339 2.431540 4.633009 6.124469 21 C 4.792802 2.523592 3.431255 5.994658 5.373552 22 C 3.902226 4.469660 6.135491 4.769063 2.429543 23 C 5.049240 5.067669 2.784220 5.160254 6.495629 24 C 4.918050 5.531519 6.989423 5.287762 3.573275 25 C 5.581919 3.463282 3.999575 6.491100 6.155238 26 C 6.147020 6.637401 8.274607 6.576706 4.716043 27 C 5.189021 5.829608 7.006417 5.292705 4.106067 28 C 7.332581 7.778751 9.374328 7.634702 5.959443 29 C 6.546997 7.099586 8.271490 6.555892 5.487785 30 C 7.508752 7.985242 9.377573 7.629876 6.286344 31 C 8.880340 9.313645 10.674638 8.927692 7.694920 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165105 2.622156 34 H 2.715320 1.085590 2.893385 4.194099 3.009563 35 H 2.152047 4.156551 3.521492 1.086941 2.716863 36 H 2.163905 4.222396 2.681849 1.088718 3.431826 37 H 2.157940 4.687453 3.995974 1.088480 2.727680 38 H 3.217063 2.425611 2.680739 3.752823 3.734843 39 H 3.713653 3.897882 2.124422 3.553967 4.883447 40 H 5.155266 5.039738 3.415726 5.649821 6.464269 41 H 5.584779 5.718846 3.413953 5.321950 6.973251 42 H 4.943217 2.859524 3.755242 6.230422 5.512338 43 H 4.933971 5.326174 7.128821 5.814203 3.485580 44 H 6.436500 4.442904 4.781823 7.211749 7.010093 45 H 6.334671 6.778308 8.536356 6.903488 4.844100 46 H 4.532830 5.264327 6.169641 4.508797 3.696784 47 H 8.270931 8.662822 10.352201 8.616744 6.853837 48 H 7.006266 7.558027 8.525037 6.865020 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615369 6.742379 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407101 4.184585 6.827437 4.135673 4.806583 22 C 6.628386 7.217780 1.368491 7.981921 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882771 7.712199 1.466539 9.226659 9.080718 25 C 4.524153 4.141756 7.339668 5.119419 4.773082 26 C 9.087948 9.062171 2.503222 10.448882 10.429416 27 C 8.080616 7.490826 2.473507 9.369337 8.856316 28 C 10.278253 10.049337 3.768726 11.629362 11.426801 29 C 9.395720 8.652396 3.749720 10.665847 10.004940 30 C 10.421184 9.870812 4.258879 11.732906 11.239281 31 C 11.763417 11.084569 5.685850 13.059123 12.440956 32 H 2.761758 3.825385 4.306044 3.978371 4.790939 33 H 4.117379 4.453925 3.620398 5.440109 5.704636 34 H 2.948042 4.201843 4.640097 4.234936 5.203983 35 H 4.565093 3.785438 4.040204 5.581751 4.945741 36 H 3.392023 2.932275 5.317087 4.167093 3.785123 37 H 4.566460 4.565658 4.302532 5.519613 5.515045 38 H 3.951710 2.849639 4.889361 4.998422 4.158081 39 H 3.342594 1.079652 6.516061 3.859752 2.143161 40 H 2.146629 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347061 4.695050 7.056092 4.011894 5.209906 43 H 7.540482 8.249444 2.209884 8.885544 9.510645 44 H 5.392268 4.655807 8.078525 5.858970 5.169126 45 H 9.207787 9.451643 2.733431 10.575118 10.796482 46 H 7.322538 6.538663 2.658011 8.563314 7.889383 47 H 11.205109 11.073952 4.641720 12.566687 12.451504 48 H 9.735470 8.736743 4.614400 10.947505 10.051565 21 22 23 24 25 21 C 0.000000 22 C 6.789137 0.000000 23 C 4.762099 8.798594 0.000000 24 C 7.882235 2.532677 9.735016 0.000000 25 C 2.086167 7.653697 5.206244 8.108707 0.000000 26 C 8.907665 3.020790 11.032395 1.398810 9.207548 27 C 8.111549 3.764152 9.684035 1.398536 7.999624 28 C 9.985966 4.400317 12.127092 2.417286 10.082411 29 C 9.280381 4.943583 10.909303 2.417778 8.988238 30 C 10.159286 5.203886 12.076008 2.792551 9.986378 31 C 11.412332 6.607490 13.340253 4.219541 11.096543 32 H 4.768277 4.222755 4.825177 5.677405 5.909049 33 H 3.240020 3.777740 6.089208 4.646086 3.879408 34 H 2.643093 4.398643 5.188976 5.923329 4.126215 35 H 6.313822 4.841996 5.709853 4.819749 6.491900 36 H 5.974140 5.788546 4.302593 6.341004 6.424101 37 H 6.864551 4.693791 5.912118 5.331235 7.509908 38 H 3.744707 5.587981 5.046302 5.588226 3.223237 39 H 4.671401 7.182130 3.363702 7.315515 4.221515 40 H 4.585875 8.498540 2.156133 9.954783 5.815716 41 H 5.639060 9.353116 2.136565 9.739183 5.283300 42 H 1.077135 6.816062 4.893438 8.224493 3.142609 43 H 7.505032 1.076257 9.765652 2.938771 8.437275 44 H 3.126886 8.501773 5.732302 8.719291 1.077002 45 H 9.007669 2.723253 11.278548 2.156183 9.526608 46 H 7.524658 4.024161 8.780429 2.138874 7.309463 47 H 10.823539 5.059513 13.114782 3.397059 10.978024 48 H 9.645365 5.881635 11.057970 3.397750 9.138362 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799709 6.115555 8.060043 7.489736 8.366106 33 H 5.697488 4.984128 6.802444 6.215316 7.030227 34 H 6.919445 6.431231 8.153820 7.742835 8.521822 35 H 6.168265 4.571774 7.093151 5.752114 6.919107 36 H 7.648417 6.265812 8.688127 7.493879 8.624602 37 H 6.513112 5.466355 7.587187 6.705876 7.675095 38 H 6.888429 5.279159 7.749995 6.355877 7.521738 39 H 8.694028 6.916213 9.573255 7.985602 9.262337 40 H 11.120173 10.203271 12.349188 11.527135 12.540359 41 H 11.113082 9.382163 12.035768 10.451009 11.738710 42 H 9.184611 8.609295 10.342381 9.833642 10.642299 43 H 2.912381 4.307191 4.245362 5.305696 5.284010 44 H 9.821001 8.469933 10.594115 9.349989 10.381491 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347445 3.321926 0.000000 34 H 9.890981 2.564457 1.773120 0.000000 35 H 8.154581 3.051489 4.236478 4.682866 0.000000 36 H 9.893353 2.504637 4.716479 4.516011 1.771004 37 H 8.972743 2.479603 4.892108 4.822745 1.768409 38 H 8.692939 4.021730 2.539358 3.480365 3.449259 39 H 10.407873 4.271543 4.487456 4.651991 3.446747 40 H 13.893076 4.515337 6.118426 4.701977 6.465969 41 H 12.875878 5.759316 6.552774 6.205847 5.491410 42 H 11.941675 4.685880 3.632956 2.541507 6.705530 43 H 6.617418 5.156686 4.593957 5.158960 5.900073 44 H 11.403784 6.843408 4.766234 5.174156 7.101238 45 H 4.570839 6.836192 5.865040 6.895707 6.652783 46 H 4.586158 5.541062 4.534981 5.966364 3.686381 47 H 2.666694 8.938641 7.669732 8.971545 8.119375 48 H 2.667234 8.011643 6.727979 8.300464 5.950353 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930614 4.789797 0.000000 39 H 3.049347 4.601050 2.388796 0.000000 40 H 4.991460 6.190288 5.969477 4.938538 0.000000 41 H 4.431849 6.197464 4.713953 2.494736 4.285381 42 H 6.209054 6.989449 4.556526 5.338187 4.226663 43 H 6.830715 5.667190 6.563006 8.233764 9.336177 44 H 7.100965 8.264488 3.740772 4.579039 6.583827 45 H 7.983031 6.760863 7.385001 9.195116 11.159213 46 H 5.409487 4.816097 4.413012 5.909728 9.447323 47 H 9.682690 8.515722 8.761890 10.623757 13.249891 48 H 7.714780 7.085889 6.473768 7.966039 11.864708 41 42 43 44 45 41 H 0.000000 42 H 6.128447 0.000000 43 H 10.391950 7.462609 0.000000 44 H 5.479777 4.155134 9.288929 0.000000 45 H 11.553203 9.164777 2.250786 10.217498 0.000000 46 H 8.368601 8.082436 4.773565 7.752318 4.281213 47 H 13.082173 11.134991 4.694804 11.497467 2.449593 48 H 10.391733 10.284624 6.323476 9.390830 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897528 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1209224413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0810998620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3101. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3581 769. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3101. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 3 cycles NFock= 3 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 0.000000630 -0.000003343 -0.000002078 2 9 0.000000394 -0.000003621 -0.000000912 3 9 0.000000212 -0.000000250 -0.000000789 4 8 -0.000000239 0.000001443 0.000000597 5 7 -0.000000509 -0.000001788 0.000002899 6 7 0.000000397 0.000000220 -0.000001369 7 7 -0.000001113 -0.000000202 0.000003990 8 7 -0.000001146 -0.000002273 0.000005138 9 7 -0.000000452 0.000005337 0.000000760 10 6 0.000000033 -0.000000353 -0.000000037 11 6 0.000000525 -0.000000678 -0.000001974 12 6 -0.000000240 -0.000001978 0.000001364 13 6 0.000000139 -0.000000308 -0.000000303 14 6 0.000000737 0.000001044 -0.000003241 15 6 0.000000458 -0.000001093 -0.000001770 16 6 0.000000268 -0.000001945 -0.000000659 17 6 -0.000000121 0.000001339 -0.000000039 18 6 0.000000391 -0.000000547 -0.000001263 19 6 0.000000184 -0.000001977 -0.000000939 20 6 0.000000007 0.000001386 -0.000000112 21 6 -0.000000891 -0.000003140 0.000003728 22 6 0.000000526 -0.000002544 -0.000001732 23 6 0.000000203 -0.000000251 -0.000000657 24 6 0.000000159 0.000000633 -0.000000862 25 6 -0.000001132 -0.000000797 0.000005319 26 6 0.000000140 -0.000000021 -0.000000952 27 6 -0.000000040 0.000002536 -0.000000338 28 6 0.000000025 0.000001121 -0.000000345 29 6 -0.000000280 0.000003787 -0.000000074 30 6 -0.000000191 0.000003066 0.000000005 31 6 0.000000034 0.000004403 0.000000246 32 1 0.000000681 -0.000001949 -0.000002518 33 1 -0.000000334 -0.000001694 0.000001680 34 1 -0.000000062 -0.000003351 0.000000807 35 1 0.000000565 0.000002299 -0.000002704 36 1 0.000000748 0.000001332 -0.000003390 37 1 0.000001097 0.000000739 -0.000004622 38 1 -0.000000515 0.000001464 0.000001945 39 1 -0.000000194 0.000002601 0.000000389 40 1 0.000000443 -0.000003261 -0.000001230 41 1 -0.000000117 0.000002682 0.000000077 42 1 -0.000000586 -0.000004500 0.000003154 43 1 0.000000523 -0.000003453 -0.000001663 44 1 -0.000001576 0.000000356 0.000006375 45 1 0.000000379 -0.000001492 -0.000001279 46 1 -0.000000022 0.000003100 -0.000000409 47 1 0.000000137 0.000000646 -0.000000524 48 1 -0.000000277 0.000005278 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006375 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000043 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= -2.27D-11 DEPred=-1.54D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.09225014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53145 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49525 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 0.00000 0.00000 -0.00000 -0.00000 1.92978 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 -0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 -0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92431 0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 -0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 -0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 -0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 -0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A79 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A80 2.09160 -0.00000 0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 -0.00000 0.00000 -0.00000 -0.00000 0.00555 D2 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13680 0.00000 0.00000 -0.00000 -0.00000 3.13680 D5 -2.88293 -0.00000 0.00000 -0.00001 -0.00001 -2.88294 D6 -0.80604 0.00000 0.00000 -0.00001 -0.00001 -0.80605 D7 1.31713 0.00000 0.00000 -0.00001 -0.00001 1.31713 D8 3.02620 0.00000 0.00000 0.00001 0.00001 3.02621 D9 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D10 -1.01322 0.00000 0.00000 0.00001 0.00001 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0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.400590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573195 2.602389 2 9 0 -3.555963 -0.942236 1.735053 3 9 0 -6.925349 -0.954848 -1.503783 4 8 0 -0.782273 0.312659 -1.216050 5 7 0 -2.180261 1.986194 0.808022 6 7 0 1.562380 -1.045281 0.237844 7 7 0 -1.971431 2.726854 -0.301264 8 7 0 -3.793141 3.458447 0.801919 9 7 0 8.655562 0.780464 -1.744281 10 6 0 -1.502346 -0.185911 -0.116576 11 6 0 -0.864626 -1.548220 0.272390 12 6 0 -1.373786 0.812790 1.053159 13 6 0 -2.968285 -0.396088 -0.486351 14 6 0 -0.773477 -2.475670 -0.936034 15 6 0 0.490707 -1.367178 0.889011 16 6 0 -3.929218 -0.766685 0.446889 17 6 0 -3.407853 -0.222497 -1.795840 18 6 0 2.654871 -0.936554 1.066533 19 6 0 -5.260997 -0.960840 0.140640 20 6 0 -4.735432 -0.407309 -2.156515 21 6 0 -3.275382 2.425759 1.441458 22 6 0 2.395059 -1.186001 2.386776 23 6 0 -5.638983 -0.773565 -1.176832 24 6 0 3.951072 -0.572954 0.484817 25 6 0 -2.963660 3.596880 -0.256600 26 6 0 5.120253 -0.544718 1.252206 27 6 0 4.025825 -0.245050 -0.872678 28 6 0 6.330427 -0.196290 0.684972 29 6 0 5.231490 0.104078 -1.451107 30 6 0 6.392588 0.130836 -0.673637 31 6 0 7.641053 0.489423 -1.264446 32 1 0 -1.520563 -1.988218 1.024421 33 1 0 -0.330035 1.111102 1.134350 34 1 0 -1.696936 0.379142 1.994450 35 1 0 -0.096417 -2.052532 -1.673589 36 1 0 -1.753608 -2.609455 -1.390732 37 1 0 -0.395717 -3.450325 -0.632500 38 1 0 -1.018353 1.250838 -1.305946 39 1 0 -2.679197 0.058467 -2.541339 40 1 0 -5.972369 -1.243613 0.900864 41 1 0 -5.069656 -0.271776 -3.174076 42 1 0 -3.644128 1.973935 2.347053 43 1 0 3.069483 -1.163999 3.225225 44 1 0 -3.084405 4.355378 -1.011605 45 1 0 5.089832 -0.802583 2.301303 46 1 0 3.122164 -0.267558 -1.463111 47 1 0 7.229053 -0.178246 1.284227 48 1 0 5.281124 0.356967 -2.500298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430258 0.000000 3 F 8.720031 4.673647 0.000000 4 O 4.523480 4.239945 6.279072 0.000000 5 N 4.942828 3.365656 6.042353 2.975224 0.000000 6 N 2.557727 5.333825 8.665044 3.074932 4.849980 7 N 5.855516 4.485482 6.288265 2.842405 1.350076 8 N 7.009363 4.504775 5.882530 4.799324 2.183792 9 N 9.330046 12.813852 15.679092 9.464174 11.197459 10 C 3.789020 2.866688 5.650183 1.405675 2.456113 11 C 2.830615 3.122483 6.343441 2.384346 3.809183 12 C 3.545661 2.882185 6.362574 2.397776 1.444774 13 C 4.969491 2.361838 4.123801 2.411106 2.823411 14 C 3.953871 4.150706 6.362450 2.802368 4.992895 15 C 1.743993 4.155948 7.803420 2.978861 4.287859 16 C 5.207842 1.352592 3.580129 3.719357 3.281404 17 C 6.196310 3.606545 3.604776 2.741573 3.628416 18 C 2.534032 6.246712 9.919046 4.310995 5.655774 19 C 6.517453 2.334446 2.339707 4.849884 4.315245 20 C 7.349437 4.101414 2.349807 4.126778 4.587618 21 C 5.786432 3.392391 5.781453 4.212260 1.339309 22 C 1.710950 5.991563 10.102469 5.032075 5.786954 23 C 7.459576 3.584201 1.339588 4.976852 4.849606 24 C 3.972343 7.619385 11.063313 5.107036 6.651838 25 C 6.974176 4.992101 6.161872 4.057721 2.083613 26 C 4.695260 8.698730 12.363665 6.455014 7.739530 27 C 4.961882 8.047971 10.992284 4.852499 6.805785 28 C 6.066075 9.969946 13.456659 7.379934 8.786933 29 C 6.276551 9.405622 12.202985 6.021969 7.973712 30 C 6.749781 10.292082 13.387879 7.197632 8.895584 31 C 8.172932 11.679889 14.639784 8.425320 10.148579 32 H 2.789927 2.396232 6.055690 3.295273 4.034598 33 H 3.242056 3.870872 7.397706 2.523175 2.072586 34 H 3.183091 2.295498 6.430666 3.338914 2.055196 35 H 4.383781 4.981973 6.918674 2.504769 5.178041 36 H 4.821766 3.974750 5.431151 3.084276 5.112392 37 H 3.909433 4.677924 7.044334 3.827533 5.900461 38 H 5.133309 4.527330 6.308470 0.971594 2.521833 39 H 6.389701 4.478577 4.486996 2.327944 3.896574 40 H 6.934934 2.574047 2.602669 5.817251 4.982003 41 H 8.297133 5.180765 2.588447 4.749429 5.413329 42 H 5.647110 2.981001 5.845778 4.862690 2.124070 43 H 2.443400 6.794581 11.059110 6.061474 6.582279 44 H 7.928061 5.985918 6.572182 4.656736 3.121146 45 H 4.425355 8.665444 12.604223 6.935211 7.928519 46 H 4.888330 7.435108 10.071074 3.955037 6.192993 47 H 6.764523 10.821437 14.447256 8.406766 9.666786 48 H 7.096621 9.885355 12.317138 6.198068 8.322958 6 7 8 9 10 6 N 0.000000 7 N 5.196871 0.000000 8 N 7.020210 2.251859 0.000000 9 N 7.587845 10.899712 12.985566 0.000000 10 C 3.202604 2.956071 4.401445 10.332783 0.000000 11 C 2.478809 4.453129 5.824372 10.006183 1.553662 12 C 3.569066 2.419770 3.593870 10.412230 1.543442 13 C 4.633879 3.283404 4.146983 11.750765 1.526396 14 C 2.979971 5.376270 6.881322 10.008118 2.538849 15 C 1.294650 4.923412 6.453340 8.843723 2.525640 16 C 5.502633 4.074000 4.242204 12.867462 2.558222 17 C 5.432868 3.604960 4.521742 12.105146 2.540123 18 C 1.375530 6.057566 7.807875 6.845226 4.386988 19 C 6.824591 4.961412 4.703402 14.151172 3.846314 20 C 6.767747 4.572159 4.958258 13.449887 3.829258 21 C 6.074599 2.197277 1.320427 12.458064 3.520220 22 C 2.308910 6.449979 7.897878 7.754129 4.738851 23 C 7.344029 5.144948 5.023198 14.389963 4.310597 24 C 2.447435 6.825152 8.736451 5.378926 5.500113 25 C 6.502244 1.320401 1.351911 12.047893 4.057654 26 C 3.733357 7.962942 9.781446 4.820109 6.772085 27 C 2.818190 6.717575 8.812286 4.821393 5.579952 28 C 4.863639 8.856540 10.763708 3.501652 7.873686 29 C 4.199519 7.751334 9.887967 3.502529 6.870926 30 C 5.054202 8.765546 10.816623 2.586377 7.920898 31 C 6.446896 9.916334 11.992738 1.159385 9.239883 32 H 3.318489 4.918601 5.905952 10.903432 2.133194 33 H 3.005819 2.714006 4.196861 9.441228 2.149738 34 H 3.967088 3.295058 3.911307 11.014235 2.193988 35 H 2.723919 5.314272 7.082711 9.199348 2.808059 36 H 4.011817 5.450742 6.766598 10.952962 2.749577 37 H 3.221161 6.383583 7.831422 10.052924 3.485284 38 H 3.783600 2.023949 4.125056 9.695257 1.926941 39 H 5.189710 3.555159 4.896744 11.385664 2.706321 40 H 7.566463 5.763439 5.183453 15.002334 4.704787 41 H 7.498227 5.181103 5.599338 13.839549 4.699082 42 H 6.377472 3.221550 2.147887 13.017133 3.914286 43 H 3.348119 7.279127 8.621776 7.725362 5.746818 44 H 7.233316 2.096517 2.143750 12.294050 4.891554 45 H 4.093859 8.312143 9.965527 5.620251 7.048633 46 H 2.435371 6.021719 8.175262 5.638785 4.817252 47 H 5.827337 9.777643 11.616665 3.482228 8.843056 48 H 4.826259 7.940509 10.142293 3.483926 7.210570 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889888 3.056805 0.000000 15 C 1.499975 2.873246 3.846981 2.481472 0.000000 16 C 3.167487 3.064725 1.389845 3.846013 4.482388 17 C 3.535975 3.650486 1.392163 3.571553 4.870061 18 C 3.659461 4.392090 5.858621 4.258253 2.213720 19 C 4.437392 4.369080 2.443070 4.857136 5.814402 20 C 4.710032 4.805343 2.431540 4.633010 6.124468 21 C 4.792804 2.523592 3.431265 5.994665 5.373547 22 C 3.902226 4.469663 6.135493 4.769059 2.429543 23 C 5.049240 5.067671 2.784220 5.160261 6.495628 24 C 4.918050 5.531493 6.989417 5.287769 3.573274 25 C 5.581919 3.463282 3.999575 6.491101 6.155238 26 C 6.147018 6.637394 8.274607 6.576703 4.716042 27 C 5.189021 5.829552 7.006400 5.292729 4.106066 28 C 7.332580 7.778734 9.374325 7.634703 5.959442 29 C 6.546996 7.099528 8.271472 6.555916 5.487784 30 C 7.508751 7.985202 9.377562 7.629889 6.286343 31 C 8.880339 9.313602 10.674625 8.927706 7.694920 32 H 1.090598 2.804998 2.629298 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165101 2.622152 34 H 2.715319 1.085590 2.893386 4.194099 3.009554 35 H 2.152047 4.156548 3.521501 1.086941 2.716862 36 H 2.163905 4.222396 2.681854 1.088718 3.431826 37 H 2.157940 4.687453 3.995977 1.088480 2.727681 38 H 3.217064 2.425613 2.680735 3.752820 3.734850 39 H 3.713648 3.897886 2.124422 3.553959 4.883447 40 H 5.155270 5.039737 3.415726 5.649835 6.464268 41 H 5.584775 5.718850 3.413953 5.321948 6.973250 42 H 4.943221 2.859523 3.755256 6.230432 5.512330 43 H 4.933971 5.326181 7.128824 5.814198 3.485580 44 H 6.436500 4.442905 4.781820 7.211748 7.010094 45 H 6.334668 6.778322 8.536363 6.903474 4.844098 46 H 4.532830 5.264250 6.169615 4.508834 3.696784 47 H 8.270930 8.662816 10.352203 8.616739 6.853836 48 H 7.006267 7.557953 8.525012 6.865052 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615364 6.742379 0.000000 19 C 1.380260 2.780153 7.969870 0.000000 20 C 2.748972 1.388059 8.079896 2.420648 0.000000 21 C 3.407105 4.184604 6.827417 4.135680 4.806603 22 C 6.628383 7.217784 1.368491 7.981918 8.490686 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882763 7.712198 1.466539 9.226653 9.080718 25 C 4.524145 4.141764 7.339659 5.119411 4.773090 26 C 9.087945 9.062175 2.503222 10.448880 10.429420 27 C 8.080599 7.490815 2.473507 9.369324 8.856308 28 C 10.278247 10.049340 3.768726 11.629357 11.426803 29 C 9.395701 8.652384 3.749720 10.665833 10.004932 30 C 10.421171 9.870807 4.258878 11.732896 11.239278 31 C 11.763403 11.084563 5.685850 13.059113 12.440953 32 H 2.761758 3.825377 4.306044 3.978369 4.790931 33 H 4.117378 4.453927 3.620381 5.440109 5.704638 34 H 2.948042 4.201846 4.640076 4.234937 5.203987 35 H 4.565106 3.785443 4.040206 5.581765 4.945750 36 H 3.392040 2.932270 5.317089 4.167110 3.785122 37 H 4.566469 4.565654 4.302539 5.519622 5.515043 38 H 3.951704 2.849636 4.889367 4.998416 4.158077 39 H 3.342594 1.079652 6.516064 3.859752 2.143161 40 H 2.146629 3.858968 8.634292 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347073 4.695072 7.056066 4.011911 5.209933 43 H 7.540480 8.249449 2.209884 8.885541 9.510647 44 H 5.392257 4.655812 8.078521 5.858959 5.169129 45 H 9.207790 9.451652 2.733430 10.575120 10.796490 46 H 7.322515 6.538644 2.658011 8.563296 7.889370 47 H 11.205107 11.073958 4.641720 12.566686 12.451509 48 H 9.735446 8.736725 4.614400 10.947488 10.051553 21 22 23 24 25 21 C 0.000000 22 C 6.789134 0.000000 23 C 4.762113 8.798593 0.000000 24 C 7.882201 2.532677 9.735013 0.000000 25 C 2.086167 7.653709 5.206243 8.108683 0.000000 26 C 8.907651 3.020791 11.032396 1.398810 9.207551 27 C 8.111478 3.764151 9.684026 1.398536 7.999555 28 C 9.985940 4.400317 12.127092 2.417286 10.082399 29 C 9.280303 4.943581 10.909294 2.417778 8.988159 30 C 10.159230 5.203886 12.076003 2.792550 9.986329 31 C 11.412269 6.607490 13.340247 4.219541 11.096486 32 H 4.768281 4.222754 4.825172 5.677405 5.909049 33 H 3.240017 3.777749 6.089209 4.646054 3.879409 34 H 2.643092 4.398638 5.188979 5.923299 4.126215 35 H 6.313828 4.841992 5.709865 4.819755 6.491902 36 H 5.974151 5.788543 4.302602 6.341009 6.424101 37 H 6.864557 4.693785 5.912122 5.331251 7.509909 38 H 3.744710 5.588001 5.046296 5.588223 3.223238 39 H 4.671421 7.182136 3.363702 7.315516 4.221530 40 H 4.585877 8.498535 2.156133 9.954775 5.815704 41 H 5.639084 9.353119 2.136565 9.739186 5.283312 42 H 1.077135 6.816051 4.893462 8.224453 3.142609 43 H 7.505032 1.076257 9.765650 2.938770 8.437292 44 H 3.126887 8.501788 5.732297 8.719271 1.077002 45 H 9.007682 2.723255 11.278552 2.156183 9.526640 46 H 7.524565 4.024159 8.780416 2.138874 7.309364 47 H 10.823526 5.059514 13.114785 3.397059 10.978029 48 H 9.645266 5.881634 11.057957 3.397750 9.138254 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382063 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799707 6.115558 8.060042 7.489738 8.366107 33 H 5.697480 4.984058 6.802424 6.215244 7.030178 34 H 6.919430 6.431177 8.153798 7.742779 8.521781 35 H 6.168260 4.571797 7.093150 5.752136 6.919118 36 H 7.648414 6.265832 8.688127 7.493899 8.624612 37 H 6.513109 5.466398 7.587193 6.705920 7.675121 38 H 6.888443 5.279122 7.750000 6.355837 7.521719 39 H 8.694035 6.916203 9.573261 7.985591 9.262334 40 H 11.120169 10.203257 12.349182 11.527120 12.540348 41 H 11.113088 9.382159 12.035774 10.451005 11.738711 42 H 9.184589 8.609224 10.342347 9.833564 10.642239 43 H 2.912383 4.307189 4.245363 5.305694 5.284009 44 H 9.821009 8.469865 10.594108 9.349911 10.381444 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387870 47 H 2.140646 3.862302 1.080259 3.398826 2.151380 48 H 3.862668 2.141809 3.398982 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347392 3.321931 0.000000 34 H 9.890936 2.564460 1.773120 0.000000 35 H 8.154593 3.051489 4.236470 4.682864 0.000000 36 H 9.893365 2.504638 4.716476 4.516015 1.771004 37 H 8.972772 2.479602 4.892105 4.822744 1.768409 38 H 8.692916 4.021730 2.539361 3.480366 3.449258 39 H 10.407869 4.271534 4.487459 4.651994 3.446746 40 H 13.893065 4.515338 6.118425 4.701977 6.465985 41 H 12.875878 5.759306 6.552777 6.205852 5.491416 42 H 11.941608 4.685887 3.632952 2.541505 6.705539 43 H 6.617417 5.156685 4.593971 5.158957 5.900067 44 H 11.403727 6.843407 4.766236 5.174156 7.101240 45 H 4.570839 6.836189 5.865060 6.895712 6.652767 46 H 4.586158 5.541065 4.534886 5.966295 3.686421 47 H 2.666694 8.938640 7.669726 8.971531 8.119368 48 H 2.667234 8.011647 6.727890 8.300396 5.950385 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930605 4.789795 0.000000 39 H 3.049331 4.601040 2.388796 0.000000 40 H 4.991481 6.190301 5.969470 4.938538 0.000000 41 H 4.431843 6.197458 4.713950 2.494737 4.285381 42 H 6.209072 6.989457 4.556530 5.338210 4.226675 43 H 6.830711 5.667181 6.563029 8.233772 9.336170 44 H 7.100962 8.264488 3.740773 4.579052 6.583811 45 H 7.983018 6.760842 7.385032 9.195129 11.159212 46 H 5.409518 4.816161 4.412947 5.909709 9.447306 47 H 9.682685 8.515718 8.761905 10.623766 13.249887 48 H 7.714808 7.085948 6.473708 7.966022 11.864690 41 42 43 44 45 41 H 0.000000 42 H 6.128475 0.000000 43 H 10.391953 7.462599 0.000000 44 H 5.479786 4.155135 9.288950 0.000000 45 H 11.553212 9.164780 2.250792 10.217538 0.000000 46 H 8.368592 8.082348 4.773561 7.752219 4.281213 47 H 13.082181 11.134969 4.694807 11.497478 2.449593 48 H 10.391725 10.284528 6.323473 9.390718 4.943330 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897521 0.0621768 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1215302064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0817076339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1610 986. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2783 2559. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000654 -0.000003425 -0.000002065 2 9 0.000000457 -0.000003624 -0.000001023 3 9 0.000000118 -0.000000262 -0.000000843 4 8 -0.000000169 0.000001334 0.000000597 5 7 -0.000000938 -0.000001874 0.000003317 6 7 0.000000190 0.000000113 -0.000001343 7 7 -0.000000747 -0.000000124 0.000004074 8 7 -0.000001228 -0.000002670 0.000005156 9 7 -0.000000416 0.000005289 0.000000734 10 6 -0.000000061 -0.000000452 -0.000000007 11 6 0.000000522 -0.000000650 -0.000001964 12 6 -0.000000273 -0.000002089 0.000001219 13 6 0.000000041 -0.000000384 -0.000000148 14 6 0.000000755 0.000001117 -0.000003211 15 6 0.000000530 -0.000001004 -0.000001901 16 6 0.000000352 -0.000001902 -0.000000828 17 6 0.000000005 0.000001348 0.000000098 18 6 0.000000416 -0.000000595 -0.000001403 19 6 0.000000230 -0.000001993 -0.000000959 20 6 -0.000000036 0.000001421 -0.000000207 21 6 -0.000000645 -0.000002918 0.000003556 22 6 0.000000417 -0.000002447 -0.000001574 23 6 0.000000233 -0.000000301 -0.000000407 24 6 0.000000139 0.000000659 -0.000000968 25 6 -0.000001366 -0.000000541 0.000005332 26 6 0.000000252 0.000000017 -0.000000923 27 6 0.000000012 0.000002546 -0.000000349 28 6 0.000000121 0.000001240 -0.000000672 29 6 -0.000000007 0.000003766 0.000000057 30 6 -0.000000141 0.000003044 -0.000000031 31 6 -0.000000323 0.000004378 0.000000435 32 1 0.000000699 -0.000001925 -0.000002543 33 1 -0.000000326 -0.000001702 0.000001660 34 1 -0.000000058 -0.000003276 0.000000796 35 1 0.000000542 0.000002270 -0.000002676 36 1 0.000000740 0.000001325 -0.000003402 37 1 0.000001100 0.000000730 -0.000004629 38 1 -0.000000485 0.000001535 0.000001919 39 1 -0.000000193 0.000002624 0.000000351 40 1 0.000000466 -0.000003266 -0.000001265 41 1 -0.000000132 0.000002700 0.000000039 42 1 -0.000000517 -0.000004423 0.000003027 43 1 0.000000551 -0.000003435 -0.000001602 44 1 -0.000001561 0.000000359 0.000006366 45 1 0.000000359 -0.000001472 -0.000001225 46 1 -0.000000061 0.000003058 -0.000000411 47 1 0.000000075 0.000000662 -0.000000529 48 1 -0.000000293 0.000005218 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006366 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000062 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 5.00D-12 DEPred=-1.40D-11 R=-3.57D-01 Trust test=-3.57D-01 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-5.94788230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53145 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49525 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.588893D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573149 2.602394 2 9 0 -3.555967 -0.942281 1.735038 3 9 0 -6.925336 -0.954862 -1.503816 4 8 0 -0.782270 0.312692 -1.216025 5 7 0 -2.180289 1.986194 0.808055 6 7 0 1.562387 -1.045276 0.237841 7 7 0 -1.971441 2.726878 -0.301213 8 7 0 -3.793194 3.458419 0.801934 9 7 0 8.655585 0.780383 -1.744310 10 6 0 -1.502349 -0.185897 -0.116563 11 6 0 -0.864620 -1.548205 0.272391 12 6 0 -1.373808 0.812792 1.053185 13 6 0 -2.968283 -0.396082 -0.486351 14 6 0 -0.773467 -2.475644 -0.936041 15 6 0 0.490713 -1.367159 0.889011 16 6 0 -3.929218 -0.766708 0.446875 17 6 0 -3.407846 -0.222466 -1.795839 18 6 0 2.654877 -0.936536 1.066530 19 6 0 -5.260992 -0.960872 0.140616 20 6 0 -4.735422 -0.407284 -2.156525 21 6 0 -3.275434 2.425730 1.441469 22 6 0 2.395061 -1.185958 2.386777 23 6 0 -5.638974 -0.773572 -1.176854 24 6 0 3.951081 -0.572953 0.484810 25 6 0 -2.963687 3.596885 -0.256560 26 6 0 5.120254 -0.544664 1.252210 27 6 0 4.025847 -0.245120 -0.872702 28 6 0 6.330431 -0.196256 0.684971 29 6 0 5.231516 0.103987 -1.451137 30 6 0 6.392605 0.130796 -0.673655 31 6 0 7.641074 0.489362 -1.264469 32 1 0 -1.520553 -1.988213 1.024420 33 1 0 -0.330060 1.111111 1.134389 34 1 0 -1.696963 0.379132 1.994469 35 1 0 -0.096414 -2.052495 -1.673594 36 1 0 -1.753600 -2.609434 -1.390736 37 1 0 -0.395697 -3.450298 -0.632516 38 1 0 -1.018347 1.250873 -1.305907 39 1 0 -2.679189 0.058522 -2.541328 40 1 0 -5.972365 -1.243669 0.900830 41 1 0 -5.069642 -0.271732 -3.174084 42 1 0 -3.644195 1.973886 2.347047 43 1 0 3.069484 -1.163946 3.225228 44 1 0 -3.084424 4.355395 -1.011556 45 1 0 5.089823 -0.802469 2.301321 46 1 0 3.122193 -0.267668 -1.463145 47 1 0 7.229050 -0.178170 1.284235 48 1 0 5.281159 0.356818 -2.500340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430255 0.000000 3 F 8.720035 4.673648 0.000000 4 O 4.523456 4.239944 6.279074 0.000000 5 N 4.942802 3.365673 6.042353 2.975225 0.000000 6 N 2.557727 5.333832 8.665044 3.074935 4.850008 7 N 5.855482 4.485506 6.288285 2.842411 1.350076 8 N 7.009343 4.504788 5.882503 4.799314 2.183792 9 N 9.330047 12.813877 15.679095 9.464193 11.197531 10 C 3.789005 2.866686 5.650182 1.405675 2.456115 11 C 2.830615 3.122472 6.343441 2.384345 3.809185 12 C 3.545637 2.882191 6.362571 2.397776 1.444774 13 C 4.969485 2.361837 4.123801 2.411107 2.823412 14 C 3.953882 4.150683 6.362439 2.802371 4.992896 15 C 1.743993 4.155948 7.803421 2.978853 4.287864 16 C 5.207840 1.352592 3.580129 3.719357 3.281413 17 C 6.196306 3.606545 3.604776 2.741574 3.628407 18 C 2.534033 6.246721 9.919047 4.310987 5.655792 19 C 6.517455 2.334446 2.339708 4.849886 4.315253 20 C 7.349437 4.101414 2.349807 4.126780 4.587611 21 C 5.786416 3.392401 5.781426 4.212252 1.339309 22 C 1.710950 5.991568 10.102471 5.032054 5.786946 23 C 7.459578 3.584201 1.339588 4.976854 4.849605 24 C 3.972344 7.619400 11.063315 5.107037 6.651873 25 C 6.974147 4.992122 6.161875 4.057718 2.083613 26 C 4.695260 8.698738 12.363663 6.455001 7.739537 27 C 4.961884 8.047997 10.992290 4.852527 6.805867 28 C 6.066075 9.969958 13.456657 7.379928 8.786956 29 C 6.276553 9.405650 12.202991 6.021998 7.973801 30 C 6.749782 10.292103 13.387881 7.197644 8.895643 31 C 8.172933 11.679913 14.639786 8.425336 10.148646 32 H 2.789930 2.396219 6.055697 3.295273 4.034598 33 H 3.242019 3.870875 7.397704 2.523176 2.072585 34 H 3.183077 2.295502 6.430662 3.338914 2.055196 35 H 4.383792 4.981953 6.918655 2.504771 5.178042 36 H 4.821775 3.974719 5.431137 3.084287 5.112391 37 H 3.909455 4.677902 7.044327 3.827534 5.900462 38 H 5.133275 4.527338 6.308482 0.971594 2.521832 39 H 6.389696 4.478577 4.486996 2.327946 3.896560 40 H 6.934937 2.574047 2.602669 5.817252 4.982014 41 H 8.297133 5.180765 2.588447 4.749431 5.413318 42 H 5.647104 2.981001 5.845734 4.862680 2.124069 43 H 2.443399 6.794586 11.059114 6.061452 6.582265 44 H 7.928029 5.985941 6.572195 4.656733 3.121146 45 H 4.425355 8.665443 12.604219 6.935185 7.928493 46 H 4.888333 7.435140 10.071084 3.955088 6.193105 47 H 6.764523 10.821445 14.447252 8.406753 9.666792 48 H 7.096623 9.885388 12.317146 6.198112 8.323073 6 7 8 9 10 6 N 0.000000 7 N 5.196890 0.000000 8 N 7.020236 2.251859 0.000000 9 N 7.587846 10.899773 12.985659 0.000000 10 C 3.202615 2.956079 4.401437 10.332806 0.000000 11 C 2.478809 4.453134 5.824366 10.006184 1.553662 12 C 3.569095 2.419770 3.593870 10.412288 1.543442 13 C 4.633884 3.283420 4.146966 11.750781 1.526396 14 C 2.979961 5.376279 6.881308 10.008099 2.538848 15 C 1.294650 4.923411 6.453344 8.843724 2.525639 16 C 5.502637 4.074023 4.242201 12.867480 2.558221 17 C 5.432871 3.604968 4.521707 12.105154 2.540123 18 C 1.375531 6.057569 7.807897 6.845227 4.386992 19 C 6.824594 4.961437 4.703393 14.151185 3.846313 20 C 6.767748 4.572170 4.958218 13.449890 3.829258 21 C 6.074629 2.197278 1.320427 12.458153 3.520212 22 C 2.308910 6.449955 7.897878 7.754130 4.738844 23 C 7.344031 5.144968 5.023172 14.389969 4.310597 24 C 2.447436 6.825173 8.736494 5.378926 5.500124 25 C 6.502264 1.320401 1.351911 12.047969 4.057653 26 C 3.733359 7.962930 9.781461 4.820109 6.772084 27 C 2.818189 6.717651 8.812378 4.821393 5.579983 28 C 4.863641 8.856543 10.763741 3.501652 7.873691 29 C 4.199519 7.751417 9.888070 3.502529 6.870958 30 C 5.054203 8.765593 10.816697 2.586377 7.920918 31 C 6.446897 9.916389 11.992823 1.159385 9.239905 32 H 3.318487 4.918606 5.905946 10.903430 2.133194 33 H 3.005855 2.713998 4.196865 9.441298 2.149738 34 H 3.967120 3.295058 3.911308 11.014297 2.193989 35 H 2.723912 5.314278 7.082696 9.199331 2.808057 36 H 4.011810 5.450756 6.766579 10.952945 2.749577 37 H 3.221141 6.383591 7.831411 10.052883 3.485283 38 H 3.783602 2.023953 4.125049 9.695284 1.926942 39 H 5.189713 3.555157 4.896703 11.385668 2.706322 40 H 7.566466 5.763466 5.183455 15.002349 4.704786 41 H 7.498227 5.181109 5.599291 13.839547 4.699083 42 H 6.377506 3.221550 2.147886 13.017229 3.914274 43 H 3.348119 7.279095 8.621772 7.725363 5.746808 44 H 7.233332 2.096517 2.143750 12.294123 4.891554 45 H 4.093862 8.312095 9.965506 5.620250 7.048621 46 H 2.435369 6.021835 8.175383 5.638785 4.817298 47 H 5.827339 9.777626 11.616680 3.482228 8.843055 48 H 4.826258 7.940627 10.142427 3.483926 7.210612 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056799 0.000000 15 C 1.499975 2.873252 3.846981 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845995 4.482389 17 C 3.535981 3.650481 1.392163 3.571556 4.870062 18 C 3.659461 4.392110 5.858623 4.258249 2.213720 19 C 4.437388 4.369081 2.443070 4.857119 5.814402 20 C 4.710036 4.805338 2.431539 4.633009 6.124470 21 C 4.792799 2.523592 3.431247 5.994652 5.373554 22 C 3.902226 4.469658 6.135490 4.769065 2.429543 23 C 5.049240 5.067668 2.784220 5.160251 6.495629 24 C 4.918050 5.531526 6.989424 5.287760 3.573275 25 C 5.581919 3.463282 3.999576 6.491098 6.155237 26 C 6.147020 6.637404 8.274606 6.576707 4.716043 27 C 5.189021 5.829622 7.006420 5.292699 4.106066 28 C 7.332581 7.778757 9.374328 7.634701 5.959443 29 C 6.546996 7.099601 8.271493 6.555886 5.487785 30 C 7.508752 7.985253 9.377575 7.629873 6.286344 31 C 8.880340 9.313657 10.674640 8.927688 7.694921 32 H 1.090598 2.804994 2.629303 2.153864 2.109321 33 H 2.846183 1.088576 3.443639 4.165105 2.622156 34 H 2.715322 1.085590 2.893385 4.194100 3.009567 35 H 2.152047 4.156552 3.521489 1.086941 2.716864 36 H 2.163905 4.222395 2.681846 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217063 2.425609 2.680743 3.752825 3.734838 39 H 3.713657 3.897879 2.124422 3.553972 4.883448 40 H 5.155263 5.039739 3.415726 5.649813 6.464268 41 H 5.584781 5.718844 3.413953 5.321952 6.973252 42 H 4.943213 2.859524 3.755229 6.230414 5.512342 43 H 4.933971 5.326171 7.128819 5.814205 3.485580 44 H 6.436500 4.442904 4.781825 7.211748 7.010091 45 H 6.334672 6.778306 8.536354 6.903492 4.844101 46 H 4.532829 5.264345 6.169645 4.508788 3.696783 47 H 8.270932 8.662825 10.352201 8.616745 6.853837 48 H 7.006265 7.558045 8.525041 6.865011 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742379 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407097 4.184572 6.827445 4.135667 4.806568 22 C 6.628385 7.217779 1.368491 7.981921 8.490684 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882772 7.712199 1.466539 9.226660 9.080717 25 C 4.524159 4.141751 7.339668 5.119425 4.773079 26 C 9.087948 9.062169 2.503222 10.448883 10.429415 27 C 8.080618 7.490827 2.473507 9.369338 8.856316 28 C 10.278254 10.049336 3.768727 11.629362 11.426799 29 C 9.395722 8.652397 3.749720 10.665849 10.004940 30 C 10.421186 9.870812 4.258879 11.732907 11.239280 31 C 11.763420 11.084570 5.685850 13.059125 12.440956 32 H 2.761756 3.825389 4.306044 3.978370 4.790942 33 H 4.117380 4.453923 3.620403 5.440110 5.704634 34 H 2.948042 4.201842 4.640104 4.234936 5.203982 35 H 4.565087 3.785436 4.040204 5.581744 4.945738 36 H 3.392015 2.932279 5.317087 4.167085 3.785124 37 H 4.566454 4.565661 4.302530 5.519608 5.515047 38 H 3.951714 2.849643 4.889355 4.998428 4.158086 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634298 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347050 4.695033 7.056103 4.011880 5.209886 43 H 7.540482 8.249442 2.209884 8.885545 9.510644 44 H 5.392275 4.655804 8.078524 5.858979 5.169125 45 H 9.207787 9.451640 2.733431 10.575118 10.796481 46 H 7.322541 6.538665 2.658011 8.563316 7.889384 47 H 11.205109 11.073950 4.641720 12.566688 12.451502 48 H 9.735473 8.736745 4.614400 10.947508 10.051565 21 22 23 24 25 21 C 0.000000 22 C 6.789140 0.000000 23 C 4.762087 8.798593 0.000000 24 C 7.882247 2.532677 9.735016 0.000000 25 C 2.086167 7.653692 5.206246 8.108711 0.000000 26 C 8.907673 3.020790 11.032395 1.398810 9.207547 27 C 8.111568 3.764152 9.684035 1.398536 7.999638 28 C 9.985978 4.400317 12.127091 2.417286 10.082412 29 C 9.280402 4.943583 10.909303 2.417778 8.988253 30 C 10.159303 5.203887 12.076008 2.792551 9.986387 31 C 11.412351 6.607491 13.340253 4.219542 11.096554 32 H 4.768274 4.222756 4.825179 5.677405 5.909050 33 H 3.240023 3.777736 6.089207 4.646095 3.879407 34 H 2.643094 4.398645 5.188975 5.923339 4.126216 35 H 6.313817 4.841998 5.709847 4.819748 6.491897 36 H 5.974132 5.788547 4.302589 6.341002 6.424100 37 H 6.864547 4.693794 5.912116 5.331230 7.509907 38 H 3.744703 5.587971 5.046308 5.588222 3.223235 39 H 4.671387 7.182128 3.363702 7.315515 4.221506 40 H 4.585872 8.498540 2.156133 9.954783 5.815725 41 H 5.639043 9.353116 2.136565 9.739182 5.283293 42 H 1.077135 6.816070 4.893419 8.224508 3.142609 43 H 7.505035 1.076258 9.765652 2.938771 8.437269 44 H 3.126886 8.501766 5.732307 8.719292 1.077002 45 H 9.007671 2.723253 11.278547 2.156183 9.526599 46 H 7.524680 4.024161 8.780430 2.138874 7.309483 47 H 10.823548 5.059513 13.114781 3.397059 10.978022 48 H 9.645390 5.881635 11.057970 3.397750 9.138384 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697491 4.984146 6.802451 6.215334 7.030240 34 H 6.919451 6.431246 8.153829 7.742850 8.521835 35 H 6.168267 4.571769 7.093152 5.752108 6.919104 36 H 7.648418 6.265808 8.688127 7.493874 8.624599 37 H 6.513111 5.466343 7.587185 6.705864 7.675088 38 H 6.888421 5.279163 7.749989 6.355882 7.521737 39 H 8.694025 6.916214 9.573253 7.985602 9.262336 40 H 11.120174 10.203272 12.349189 11.527136 12.540360 41 H 11.113080 9.382163 12.035766 10.451008 11.738708 42 H 9.184624 8.609316 10.342397 9.833665 10.642320 43 H 2.912381 4.307192 4.245363 5.305697 5.284011 44 H 9.820996 8.469945 10.594113 9.350003 10.381497 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347459 3.321924 0.000000 34 H 9.890994 2.564457 1.773120 0.000000 35 H 8.154578 3.051489 4.236480 4.682867 0.000000 36 H 9.893350 2.504637 4.716480 4.516010 1.771004 37 H 8.972735 2.479603 4.892108 4.822745 1.768408 38 H 8.692939 4.021730 2.539354 3.480364 3.449259 39 H 10.407873 4.271548 4.487454 4.651990 3.446749 40 H 13.893078 4.515335 6.118426 4.701977 6.465961 41 H 12.875876 5.759320 6.552773 6.205845 5.491409 42 H 11.941698 4.685875 3.632961 2.541508 6.705523 43 H 6.617419 5.156686 4.593952 5.158961 5.900075 44 H 11.403792 6.843410 4.766233 5.174157 7.101235 45 H 4.570839 6.836193 5.865037 6.895709 6.652787 46 H 4.586158 5.541060 4.535005 5.966382 3.686371 47 H 2.666694 8.938641 7.669735 8.971551 8.119376 48 H 2.667234 8.011642 6.728002 8.300482 5.950344 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930619 4.789797 0.000000 39 H 3.049355 4.601056 2.388799 0.000000 40 H 4.991450 6.190281 5.969482 4.938538 0.000000 41 H 4.431852 6.197467 4.713958 2.494737 4.285381 42 H 6.209042 6.989442 4.556523 5.338171 4.226651 43 H 6.830717 5.667193 6.562994 8.233762 9.336177 44 H 7.100966 8.264488 3.740772 4.579032 6.583839 45 H 7.983035 6.760868 7.384988 9.195113 11.159213 46 H 5.409480 4.816081 4.413022 5.909731 9.447325 47 H 9.682691 8.515722 8.761881 10.623754 13.249892 48 H 7.714772 7.085874 6.473777 7.966041 11.864709 41 42 43 44 45 41 H 0.000000 42 H 6.128425 0.000000 43 H 10.391949 7.462618 0.000000 44 H 5.479774 4.155134 9.288920 0.000000 45 H 11.553201 9.164786 2.250786 10.217486 0.000000 46 H 8.368601 8.082458 4.773565 7.752338 4.281213 47 H 13.082170 11.135006 4.694805 11.497461 2.449592 48 H 10.391732 10.284650 6.323477 9.390851 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897530 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1208950616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0810724749 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 986. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1456 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3338 2784. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000577 -0.000003266 -0.000002117 2 9 0.000000284 -0.000003602 -0.000000957 3 9 0.000000241 -0.000000246 -0.000000768 4 8 -0.000000278 0.000001542 0.000000632 5 7 -0.000000412 -0.000001836 0.000002863 6 7 0.000000410 0.000000257 -0.000001371 7 7 -0.000001176 -0.000000450 0.000003969 8 7 -0.000000967 -0.000002125 0.000005185 9 7 -0.000000419 0.000005383 0.000000751 10 6 0.000000041 -0.000000269 -0.000000054 11 6 0.000000514 -0.000000695 -0.000001901 12 6 -0.000000199 -0.000001751 0.000001451 13 6 0.000000064 -0.000000283 -0.000000344 14 6 0.000000724 0.000000947 -0.000003283 15 6 0.000000485 -0.000001159 -0.000001737 16 6 0.000000230 -0.000001968 -0.000000578 17 6 -0.000000066 0.000001335 0.000000021 18 6 0.000000278 -0.000000535 -0.000001251 19 6 0.000000367 -0.000001957 -0.000000820 20 6 0.000000007 0.000001373 -0.000000141 21 6 -0.000000896 -0.000003351 0.000003690 22 6 0.000000612 -0.000002613 -0.000001710 23 6 0.000000108 -0.000000245 -0.000000771 24 6 0.000000219 0.000000653 -0.000000799 25 6 -0.000001274 -0.000000680 0.000005288 26 6 0.000000219 -0.000000034 -0.000000916 27 6 0.000000001 0.000002588 -0.000000508 28 6 -0.000000003 0.000001125 -0.000000334 29 6 -0.000000270 0.000003776 -0.000000045 30 6 -0.000000126 0.000003123 -0.000000048 31 6 -0.000000165 0.000004278 0.000000318 32 1 0.000000705 -0.000001949 -0.000002536 33 1 -0.000000353 -0.000001679 0.000001737 34 1 -0.000000047 -0.000003407 0.000000738 35 1 0.000000584 0.000002309 -0.000002735 36 1 0.000000794 0.000001342 -0.000003364 37 1 0.000001089 0.000000754 -0.000004632 38 1 -0.000000551 0.000001393 0.000001937 39 1 -0.000000200 0.000002622 0.000000392 40 1 0.000000409 -0.000003270 -0.000001230 41 1 -0.000000125 0.000002688 0.000000059 42 1 -0.000000623 -0.000004546 0.000003134 43 1 0.000000544 -0.000003456 -0.000001679 44 1 -0.000001550 0.000000364 0.000006356 45 1 0.000000370 -0.000001490 -0.000001279 46 1 -0.000000002 0.000003094 -0.000000405 47 1 0.000000121 0.000000646 -0.000000511 48 1 -0.000000293 0.000005270 0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006356 RMS 0.000001918 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 0.000000057 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= 4.46D-11 DEPred=-2.59D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-5.28409610D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 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0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13205 0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 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 0.000038 0.000004 NO Predicted change in Energy=-1.875955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573188 2.602389 2 9 0 -3.555964 -0.942244 1.735050 3 9 0 -6.925347 -0.954849 -1.503788 4 8 0 -0.782273 0.312665 -1.216047 5 7 0 -2.180265 1.986193 0.808028 6 7 0 1.562381 -1.045281 0.237843 7 7 0 -1.971434 2.726857 -0.301257 8 7 0 -3.793147 3.458444 0.801925 9 7 0 8.655566 0.780452 -1.744285 10 6 0 -1.502347 -0.185910 -0.116575 11 6 0 -0.864625 -1.548218 0.272389 12 6 0 -1.373789 0.812789 1.053163 13 6 0 -2.968285 -0.396087 -0.486351 14 6 0 -0.773475 -2.475666 -0.936037 15 6 0 0.490708 -1.367176 0.889010 16 6 0 -3.929218 -0.766688 0.446886 17 6 0 -3.407852 -0.222492 -1.795840 18 6 0 2.654872 -0.936551 1.066532 19 6 0 -5.260996 -0.960845 0.140636 20 6 0 -4.735431 -0.407304 -2.156517 21 6 0 -3.275389 2.425755 1.441461 22 6 0 2.395059 -1.185996 2.386775 23 6 0 -5.638982 -0.773565 -1.176835 24 6 0 3.951073 -0.572954 0.484816 25 6 0 -2.963665 3.596881 -0.256592 26 6 0 5.120253 -0.544705 1.252208 27 6 0 4.025830 -0.245065 -0.872683 28 6 0 6.330427 -0.196280 0.684974 29 6 0 5.231496 0.104059 -1.451113 30 6 0 6.392591 0.130829 -0.673640 31 6 0 7.641057 0.489414 -1.264449 32 1 0 -1.520561 -1.988218 1.024420 33 1 0 -0.330039 1.111103 1.134356 34 1 0 -1.696940 0.379140 1.994453 35 1 0 -0.096418 -2.052525 -1.673591 36 1 0 -1.753608 -2.609453 -1.390733 37 1 0 -0.395713 -3.450320 -0.632505 38 1 0 -1.018352 1.250844 -1.305940 39 1 0 -2.679196 0.058476 -2.541337 40 1 0 -5.972368 -1.243622 0.900859 41 1 0 -5.069654 -0.271768 -3.174077 42 1 0 -3.644136 1.973928 2.347055 43 1 0 3.069483 -1.163992 3.225225 44 1 0 -3.084409 4.355381 -1.011595 45 1 0 5.089829 -0.802556 2.301308 46 1 0 3.122171 -0.267583 -1.463119 47 1 0 7.229051 -0.178225 1.284231 48 1 0 5.281132 0.356935 -2.500306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720032 4.673647 0.000000 4 O 4.523476 4.239945 6.279072 0.000000 5 N 4.942823 3.365659 6.042352 2.975224 0.000000 6 N 2.557727 5.333826 8.665044 3.074933 4.849984 7 N 5.855510 4.485485 6.288266 2.842406 1.350076 8 N 7.009359 4.504778 5.882528 4.799323 2.183792 9 N 9.330047 12.813856 15.679093 9.464178 11.197471 10 C 3.789017 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122481 6.343441 2.384346 3.809184 12 C 3.545657 2.882186 6.362573 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411106 2.823411 14 C 3.953873 4.150702 6.362449 2.802368 4.992895 15 C 1.743993 4.155948 7.803421 2.978860 4.287860 16 C 5.207841 1.352592 3.580129 3.719357 3.281405 17 C 6.196309 3.606545 3.604776 2.741572 3.628414 18 C 2.534032 6.246713 9.919046 4.310994 5.655777 19 C 6.517453 2.334446 2.339708 4.849884 4.315246 20 C 7.349437 4.101414 2.349807 4.126778 4.587617 21 C 5.786428 3.392393 5.781450 4.212259 1.339309 22 C 1.710950 5.991563 10.102469 5.032072 5.786953 23 C 7.459576 3.584201 1.339588 4.976852 4.849605 24 C 3.972344 7.619388 11.063314 5.107037 6.651843 25 C 6.974171 4.992105 6.161872 4.057721 2.083613 26 C 4.695260 8.698730 12.363665 6.455012 7.739529 27 C 4.961882 8.047976 10.992286 4.852506 6.805800 28 C 6.066075 9.969947 13.456659 7.379933 8.786935 29 C 6.276552 9.405628 12.202987 6.021975 7.973729 30 C 6.749781 10.292085 13.387880 7.197635 8.895593 31 C 8.172932 11.679893 14.639785 8.425323 10.148590 32 H 2.789927 2.396231 6.055692 3.295273 4.034598 33 H 3.242050 3.870873 7.397706 2.523175 2.072586 34 H 3.183088 2.295499 6.430666 3.338914 2.055196 35 H 4.383784 4.981970 6.918670 2.504769 5.178040 36 H 4.821767 3.974745 5.431150 3.084279 5.112392 37 H 3.909437 4.677922 7.044334 3.827533 5.900461 38 H 5.133303 4.527331 6.308471 0.971594 2.521833 39 H 6.389700 4.478577 4.486996 2.327944 3.896571 40 H 6.934934 2.574046 2.602669 5.817251 4.982004 41 H 8.297133 5.180765 2.588447 4.749429 5.413327 42 H 5.647108 2.981003 5.845774 4.862689 2.124070 43 H 2.443400 6.794581 11.059111 6.061472 6.582277 44 H 7.928056 5.985922 6.572184 4.656736 3.121146 45 H 4.425355 8.665442 12.604221 6.935206 7.928510 46 H 4.888331 7.435115 10.071078 3.955049 6.193016 47 H 6.764523 10.821437 14.447255 8.406763 9.666784 48 H 7.096621 9.885362 12.317141 6.198077 8.322981 6 7 8 9 10 6 N 0.000000 7 N 5.196874 0.000000 8 N 7.020214 2.251859 0.000000 9 N 7.587845 10.899722 12.985580 0.000000 10 C 3.202606 2.956071 4.401445 10.332787 0.000000 11 C 2.478809 4.453129 5.824372 10.006183 1.553662 12 C 3.569071 2.419770 3.593870 10.412239 1.543442 13 C 4.633880 3.283405 4.146982 11.750768 1.526396 14 C 2.979970 5.376271 6.881321 10.008116 2.538849 15 C 1.294650 4.923412 6.453341 8.843724 2.525640 16 C 5.502634 4.074002 4.242206 12.867465 2.558222 17 C 5.432869 3.604960 4.521739 12.105148 2.540123 18 C 1.375530 6.057566 7.807877 6.845226 4.386989 19 C 6.824592 4.961414 4.703403 14.151175 3.846314 20 C 6.767748 4.572159 4.958254 13.449888 3.829258 21 C 6.074603 2.197277 1.320427 12.458077 3.520220 22 C 2.308910 6.449976 7.897877 7.754129 4.738850 23 C 7.344030 5.144949 5.023196 14.389964 4.310597 24 C 2.447435 6.825156 8.736457 5.378926 5.500115 25 C 6.502247 1.320401 1.351911 12.047905 4.057654 26 C 3.733358 7.962939 9.781444 4.820109 6.772084 27 C 2.818189 6.717590 8.812303 4.821393 5.579958 28 C 4.863640 8.856539 10.763709 3.501652 7.873686 29 C 4.199519 7.751351 9.887985 3.502529 6.870932 30 C 5.054203 8.765554 10.816634 2.586377 7.920902 31 C 6.446896 9.916344 11.992750 1.159385 9.239887 32 H 3.318489 4.918601 5.905953 10.903432 2.133194 33 H 3.005824 2.714005 4.196861 9.441239 2.149738 34 H 3.967093 3.295058 3.911307 11.014245 2.193988 35 H 2.723920 5.314272 7.082709 9.199347 2.808058 36 H 4.011817 5.450744 6.766598 10.952961 2.749577 37 H 3.221157 6.383584 7.831422 10.052917 3.485284 38 H 3.783601 2.023949 4.125055 9.695262 1.926941 39 H 5.189711 3.555157 4.896740 11.385665 2.706321 40 H 7.566464 5.763441 5.183456 15.002337 4.704787 41 H 7.498227 5.181102 5.599334 13.839550 4.699082 42 H 6.377477 3.221550 2.147887 13.017147 3.914285 43 H 3.348119 7.279123 8.621774 7.725362 5.746816 44 H 7.233319 2.096517 2.143750 12.294062 4.891554 45 H 4.093860 8.312131 9.965517 5.620251 7.048630 46 H 2.435370 6.021744 8.175287 5.638785 4.817262 47 H 5.827337 9.777637 11.616662 3.482228 8.843055 48 H 4.826259 7.940533 10.142319 3.483926 7.210578 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056804 0.000000 15 C 1.499975 2.873246 3.846981 2.481472 0.000000 16 C 3.167487 3.064725 1.389845 3.846010 4.482389 17 C 3.535976 3.650485 1.392163 3.571554 4.870061 18 C 3.659461 4.392093 5.858621 4.258253 2.213720 19 C 4.437392 4.369080 2.443070 4.857134 5.814402 20 C 4.710033 4.805342 2.431540 4.633010 6.124469 21 C 4.792804 2.523592 3.431263 5.994664 5.373548 22 C 3.902226 4.469662 6.135493 4.769060 2.429543 23 C 5.049240 5.067670 2.784220 5.160260 6.495629 24 C 4.918050 5.531497 6.989418 5.287768 3.573274 25 C 5.581920 3.463282 3.999575 6.491101 6.155238 26 C 6.147019 6.637393 8.274607 6.576705 4.716042 27 C 5.189021 5.829564 7.006404 5.292723 4.106066 28 C 7.332580 7.778736 9.374325 7.634704 5.959442 29 C 6.546996 7.099541 8.271476 6.555911 5.487784 30 C 7.508751 7.985210 9.377565 7.629887 6.286344 31 C 8.880340 9.313611 10.674628 8.927704 7.694920 32 H 1.090598 2.804997 2.629299 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165101 2.622153 34 H 2.715319 1.085590 2.893386 4.194099 3.009556 35 H 2.152047 4.156548 3.521498 1.086941 2.716863 36 H 2.163905 4.222396 2.681853 1.088718 3.431826 37 H 2.157940 4.687453 3.995977 1.088480 2.727680 38 H 3.217064 2.425612 2.680736 3.752821 3.734849 39 H 3.713649 3.897884 2.124422 3.553961 4.883447 40 H 5.155269 5.039737 3.415726 5.649832 6.464268 41 H 5.584776 5.718849 3.413953 5.321949 6.973250 42 H 4.943221 2.859523 3.755254 6.230430 5.512332 43 H 4.933971 5.326179 7.128823 5.814199 3.485580 44 H 6.436500 4.442905 4.781822 7.211749 7.010094 45 H 6.334669 6.778316 8.536361 6.903479 4.844099 46 H 4.532830 5.264269 6.169622 4.508825 3.696783 47 H 8.270930 8.662815 10.352202 8.616742 6.853836 48 H 7.006267 7.557971 8.525019 6.865045 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615365 6.742379 0.000000 19 C 1.380260 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407105 4.184600 6.827420 4.135679 4.806599 22 C 6.628384 7.217783 1.368491 7.981918 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882764 7.712198 1.466539 9.226654 9.080718 25 C 4.524148 4.141762 7.339660 5.119413 4.773088 26 C 9.087945 9.062174 2.503222 10.448880 10.429419 27 C 8.080603 7.490818 2.473507 9.369327 8.856311 28 C 10.278248 10.049339 3.768726 11.629358 11.426803 29 C 9.395706 8.652387 3.749720 10.665837 10.004935 30 C 10.421174 9.870808 4.258878 11.732898 11.239279 31 C 11.763406 11.084565 5.685850 13.059115 12.440954 32 H 2.761758 3.825379 4.306044 3.978370 4.790933 33 H 4.117379 4.453926 3.620384 5.440109 5.704637 34 H 2.948042 4.201845 4.640080 4.234937 5.203986 35 H 4.565102 3.785441 4.040207 5.581761 4.945747 36 H 3.392036 2.932272 5.317090 4.167106 3.785123 37 H 4.566468 4.565656 4.302537 5.519621 5.515044 38 H 3.951706 2.849637 4.889366 4.998418 4.158078 39 H 3.342594 1.079652 6.516063 3.859752 2.143161 40 H 2.146629 3.858968 8.634293 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347072 4.695068 7.056070 4.011909 5.209928 43 H 7.540480 8.249448 2.209884 8.885541 9.510647 44 H 5.392260 4.655811 8.078521 5.858962 5.169129 45 H 9.207789 9.451649 2.733430 10.575119 10.796488 46 H 7.322521 6.538649 2.658011 8.563301 7.889374 47 H 11.205106 11.073956 4.641720 12.566685 12.451508 48 H 9.735452 8.736730 4.614400 10.947493 10.051557 21 22 23 24 25 21 C 0.000000 22 C 6.789134 0.000000 23 C 4.762111 8.798593 0.000000 24 C 7.882207 2.532677 9.735014 0.000000 25 C 2.086167 7.653706 5.206244 8.108687 0.000000 26 C 8.907651 3.020791 11.032396 1.398810 9.207547 27 C 8.111494 3.764151 9.684029 1.398536 7.999572 28 C 9.985942 4.400317 12.127092 2.417286 10.082398 29 C 9.280320 4.943582 10.909296 2.417778 8.988178 30 C 10.159241 5.203886 12.076005 2.792551 9.986339 31 C 11.412281 6.607490 13.340249 4.219541 11.096497 32 H 4.768281 4.222754 4.825173 5.677405 5.909050 33 H 3.240017 3.777747 6.089208 4.646060 3.879409 34 H 2.643092 4.398638 5.188978 5.923305 4.126215 35 H 6.313826 4.841994 5.709862 4.819755 6.491901 36 H 5.974149 5.788543 4.302601 6.341009 6.424103 37 H 6.864556 4.693786 5.912122 5.331247 7.509909 38 H 3.744709 5.587997 5.046298 5.588223 3.223238 39 H 4.671417 7.182135 3.363702 7.315516 4.221527 40 H 4.585877 8.498535 2.156133 9.954777 5.815708 41 H 5.639079 9.353119 2.136565 9.739186 5.283309 42 H 1.077135 6.816052 4.893458 8.224460 3.142609 43 H 7.505031 1.076257 9.765651 2.938771 8.437288 44 H 3.126887 8.501785 5.732298 8.719274 1.077002 45 H 9.007674 2.723254 11.278550 2.156183 9.526628 46 H 7.524588 4.024159 8.780420 2.138874 7.309390 47 H 10.823525 5.059514 13.114784 3.397059 10.978024 48 H 9.645289 5.881634 11.057961 3.397750 9.138281 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115557 8.060042 7.489737 8.366107 33 H 5.697479 4.984073 6.802426 6.215260 7.030187 34 H 6.919431 6.431189 8.153801 7.742791 8.521789 35 H 6.168264 4.571793 7.093153 5.752132 6.919117 36 H 7.648416 6.265828 8.688129 7.493895 8.624611 37 H 6.513111 5.466387 7.587192 6.705909 7.675115 38 H 6.888439 5.279131 7.749998 6.355847 7.521723 39 H 8.694033 6.916207 9.573259 7.985594 9.262335 40 H 11.120169 10.203261 12.349182 11.527124 12.540350 41 H 11.113086 9.382161 12.035773 10.451007 11.738711 42 H 9.184591 8.609240 10.342351 9.833582 10.642251 43 H 2.912382 4.307190 4.245363 5.305695 5.284010 44 H 9.821004 8.469881 10.594107 9.349929 10.381453 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862302 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347403 3.321930 0.000000 34 H 9.890944 2.564460 1.773120 0.000000 35 H 8.154592 3.051489 4.236471 4.682864 0.000000 36 H 9.893364 2.504638 4.716477 4.516014 1.771004 37 H 8.972766 2.479603 4.892105 4.822744 1.768409 38 H 8.692921 4.021730 2.539360 3.480366 3.449257 39 H 10.407871 4.271536 4.487458 4.651993 3.446745 40 H 13.893067 4.515338 6.118425 4.701977 6.465981 41 H 12.875879 5.759309 6.552776 6.205851 5.491414 42 H 11.941621 4.685887 3.632953 2.541506 6.705537 43 H 6.617418 5.156684 4.593968 5.158957 5.900070 44 H 11.403738 6.843408 4.766236 5.174156 7.101239 45 H 4.570839 6.836190 5.865052 6.895708 6.652774 46 H 4.586158 5.541064 4.534909 5.966312 3.686412 47 H 2.666694 8.938640 7.669724 8.971532 8.119373 48 H 2.667234 8.011646 6.727910 8.300412 5.950378 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930608 4.789795 0.000000 39 H 3.049336 4.601043 2.388796 0.000000 40 H 4.991476 6.190300 5.969472 4.938538 0.000000 41 H 4.431845 6.197460 4.713950 2.494737 4.285381 42 H 6.209069 6.989456 4.556530 5.338205 4.226674 43 H 6.830712 5.667182 6.563025 8.233771 9.336171 44 H 7.100964 8.264489 3.740773 4.579050 6.583815 45 H 7.983023 6.760849 7.385023 9.195125 11.159211 46 H 5.409511 4.816144 4.412965 5.909715 9.447311 47 H 9.682688 8.515721 8.761900 10.623764 13.249887 48 H 7.714802 7.085933 6.473723 7.966027 11.864695 41 42 43 44 45 41 H 0.000000 42 H 6.128470 0.000000 43 H 10.391953 7.462600 0.000000 44 H 5.479784 4.155135 9.288946 0.000000 45 H 11.553210 9.164775 2.250790 10.217524 0.000000 46 H 8.368595 8.082370 4.773562 7.752245 4.281213 47 H 13.082179 11.134970 4.694806 11.497471 2.449593 48 H 10.391728 10.284551 6.323474 9.390746 4.943330 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897522 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1214062418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0815836686 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3458 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1294 810. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000730 -0.000003461 -0.000002026 2 9 0.000000471 -0.000003619 -0.000000962 3 9 0.000000196 -0.000000253 -0.000000804 4 8 -0.000000141 0.000001293 0.000000615 5 7 -0.000000869 -0.000001891 0.000003112 6 7 0.000000284 0.000000146 -0.000001465 7 7 -0.000000775 -0.000000054 0.000004111 8 7 -0.000001359 -0.000002645 0.000005113 9 7 -0.000000356 0.000005294 0.000000710 10 6 0.000000034 -0.000000387 -0.000000024 11 6 0.000000485 -0.000000662 -0.000002016 12 6 -0.000000301 -0.000002069 0.000001254 13 6 0.000000097 -0.000000369 -0.000000145 14 6 0.000000771 0.000001110 -0.000003236 15 6 0.000000451 -0.000000982 -0.000001828 16 6 0.000000225 -0.000001945 -0.000000795 17 6 -0.000000081 0.000001349 -0.000000009 18 6 0.000000392 -0.000000659 -0.000001342 19 6 0.000000243 -0.000001984 -0.000000976 20 6 -0.000000047 0.000001409 -0.000000156 21 6 -0.000000662 -0.000002891 0.000003749 22 6 0.000000397 -0.000002398 -0.000001574 23 6 0.000000197 -0.000000296 -0.000000481 24 6 0.000000166 0.000000661 -0.000000946 25 6 -0.000001216 -0.000000621 0.000005303 26 6 0.000000215 0.000000002 -0.000000882 27 6 -0.000000003 0.000002542 -0.000000364 28 6 0.000000152 0.000001239 -0.000000634 29 6 -0.000000040 0.000003776 0.000000009 30 6 -0.000000091 0.000003059 -0.000000035 31 6 -0.000000415 0.000004362 0.000000466 32 1 0.000000681 -0.000001930 -0.000002529 33 1 -0.000000340 -0.000001698 0.000001679 34 1 -0.000000046 -0.000003297 0.000000781 35 1 0.000000547 0.000002266 -0.000002677 36 1 0.000000747 0.000001333 -0.000003394 37 1 0.000001097 0.000000731 -0.000004619 38 1 -0.000000518 0.000001533 0.000001940 39 1 -0.000000198 0.000002623 0.000000359 40 1 0.000000460 -0.000003266 -0.000001268 41 1 -0.000000116 0.000002699 0.000000043 42 1 -0.000000519 -0.000004450 0.000003047 43 1 0.000000526 -0.000003436 -0.000001635 44 1 -0.000001568 0.000000361 0.000006356 45 1 0.000000365 -0.000001470 -0.000001251 46 1 -0.000000046 0.000003065 -0.000000413 47 1 0.000000077 0.000000656 -0.000000520 48 1 -0.000000300 0.000005223 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006356 RMS 0.000001917 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 0.000000054 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -4.00D-11 DEPred=-1.88D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-5.81893274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92978 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 -0.00000 0.00000 0.00000 0.00000 1.88989 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 -0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 -0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92431 0.00000 0.00000 0.00000 0.00000 1.92432 A58 2.10796 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 -0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D5 -2.88294 0.00000 0.00000 0.00001 0.00001 -2.88293 D6 -0.80604 -0.00000 0.00000 0.00001 0.00001 -0.80603 D7 1.31713 0.00000 0.00000 0.00001 0.00001 1.31714 D8 3.02621 -0.00000 0.00000 -0.00001 -0.00001 3.02620 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01321 -0.00000 0.00000 -0.00001 -0.00001 -1.01323 D11 1.06159 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0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.349051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573142 2.602395 2 9 0 -3.555969 -0.942286 1.735037 3 9 0 -6.925334 -0.954865 -1.503822 4 8 0 -0.782270 0.312697 -1.216021 5 7 0 -2.180293 1.986194 0.808059 6 7 0 1.562388 -1.045274 0.237841 7 7 0 -1.971444 2.726880 -0.301207 8 7 0 -3.793202 3.458416 0.801936 9 7 0 8.655589 0.780371 -1.744314 10 6 0 -1.502350 -0.185895 -0.116561 11 6 0 -0.864619 -1.548202 0.272392 12 6 0 -1.373811 0.812792 1.053189 13 6 0 -2.968283 -0.396081 -0.486351 14 6 0 -0.773466 -2.475640 -0.936041 15 6 0 0.490714 -1.367156 0.889011 16 6 0 -3.929218 -0.766711 0.446874 17 6 0 -3.407845 -0.222463 -1.795839 18 6 0 2.654878 -0.936533 1.066530 19 6 0 -5.260992 -0.960876 0.140612 20 6 0 -4.735420 -0.407282 -2.156526 21 6 0 -3.275442 2.425727 1.441470 22 6 0 2.395062 -1.185953 2.386777 23 6 0 -5.638972 -0.773574 -1.176857 24 6 0 3.951083 -0.572953 0.484809 25 6 0 -2.963691 3.596885 -0.256555 26 6 0 5.120255 -0.544658 1.252210 27 6 0 4.025850 -0.245128 -0.872705 28 6 0 6.330432 -0.196253 0.684970 29 6 0 5.231520 0.103976 -1.451140 30 6 0 6.392607 0.130790 -0.673658 31 6 0 7.641077 0.489353 -1.264473 32 1 0 -1.520551 -1.988212 1.024420 33 1 0 -0.330064 1.111113 1.134395 34 1 0 -1.696968 0.379130 1.994471 35 1 0 -0.096414 -2.052489 -1.673594 36 1 0 -1.753598 -2.609431 -1.390736 37 1 0 -0.395694 -3.450294 -0.632518 38 1 0 -1.018348 1.250878 -1.305902 39 1 0 -2.679188 0.058528 -2.541326 40 1 0 -5.972365 -1.243677 0.900825 41 1 0 -5.069639 -0.271728 -3.174085 42 1 0 -3.644204 1.973880 2.347047 43 1 0 3.069485 -1.163939 3.225228 44 1 0 -3.084428 4.355396 -1.011550 45 1 0 5.089823 -0.802456 2.301323 46 1 0 3.122197 -0.267680 -1.463149 47 1 0 7.229050 -0.178163 1.284236 48 1 0 5.281164 0.356801 -2.500346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720037 4.673647 0.000000 4 O 4.523453 4.239944 6.279074 0.000000 5 N 4.942799 3.365675 6.042352 2.975224 0.000000 6 N 2.557727 5.333834 8.665044 3.074935 4.850012 7 N 5.855477 4.485509 6.288287 2.842411 1.350076 8 N 7.009341 4.504790 5.882500 4.799313 2.183792 9 N 9.330047 12.813882 15.679095 9.464196 11.197542 10 C 3.789004 2.866686 5.650182 1.405675 2.456114 11 C 2.830616 3.122471 6.343441 2.384345 3.809185 12 C 3.545634 2.882192 6.362571 2.397776 1.444774 13 C 4.969484 2.361838 4.123801 2.411107 2.823412 14 C 3.953884 4.150681 6.362438 2.802372 4.992896 15 C 1.743993 4.155949 7.803422 2.978851 4.287865 16 C 5.207840 1.352592 3.580129 3.719357 3.281414 17 C 6.196306 3.606545 3.604776 2.741574 3.628406 18 C 2.534033 6.246724 9.919047 4.310987 5.655796 19 C 6.517456 2.334446 2.339707 4.849886 4.315253 20 C 7.349437 4.101414 2.349807 4.126780 4.587610 21 C 5.786415 3.392402 5.781423 4.212251 1.339309 22 C 1.710950 5.991570 10.102472 5.032052 5.786946 23 C 7.459579 3.584201 1.339588 4.976854 4.849605 24 C 3.972344 7.619403 11.063315 5.107037 6.651879 25 C 6.974143 4.992125 6.161876 4.057717 2.083613 26 C 4.695259 8.698740 12.363663 6.455000 7.739540 27 C 4.961884 8.048001 10.992291 4.852531 6.805878 28 C 6.066075 9.969961 13.456658 7.379928 8.786961 29 C 6.276553 9.405654 12.202991 6.022002 7.973813 30 C 6.749782 10.292107 13.387881 7.197646 8.895652 31 C 8.172933 11.679917 14.639787 8.425338 10.148656 32 H 2.789931 2.396218 6.055699 3.295273 4.034598 33 H 3.242014 3.870876 7.397704 2.523176 2.072585 34 H 3.183075 2.295502 6.430661 3.338914 2.055196 35 H 4.383793 4.981951 6.918652 2.504771 5.178042 36 H 4.821776 3.974716 5.431135 3.084289 5.112391 37 H 3.909458 4.677900 7.044326 3.827534 5.900462 38 H 5.133271 4.527338 6.308483 0.971594 2.521832 39 H 6.389695 4.478577 4.486996 2.327946 3.896559 40 H 6.934939 2.574047 2.602669 5.817252 4.982015 41 H 8.297134 5.180765 2.588447 4.749431 5.413317 42 H 5.647104 2.981001 5.845729 4.862679 2.124070 43 H 2.443399 6.794588 11.059115 6.061449 6.582265 44 H 7.928025 5.985944 6.572196 4.656733 3.121146 45 H 4.425355 8.665445 12.604219 6.935182 7.928492 46 H 4.888333 7.435145 10.071085 3.955095 6.193120 47 H 6.764523 10.821448 14.447252 8.406752 9.666795 48 H 7.096623 9.885393 12.317147 6.198118 8.323089 6 7 8 9 10 6 N 0.000000 7 N 5.196893 0.000000 8 N 7.020240 2.251859 0.000000 9 N 7.587846 10.899783 12.985673 0.000000 10 C 3.202617 2.956079 4.401436 10.332810 0.000000 11 C 2.478809 4.453135 5.824365 10.006184 1.553662 12 C 3.569100 2.419770 3.593870 10.412297 1.543442 13 C 4.633885 3.283421 4.146964 11.750783 1.526396 14 C 2.979959 5.376279 6.881307 10.008096 2.538848 15 C 1.294650 4.923411 6.453344 8.843724 2.525639 16 C 5.502639 4.074026 4.242200 12.867483 2.558221 17 C 5.432872 3.604969 4.521703 12.105155 2.540123 18 C 1.375531 6.057570 7.807901 6.845227 4.386993 19 C 6.824595 4.961440 4.703392 14.151188 3.846313 20 C 6.767748 4.572171 4.958214 13.449891 3.829258 21 C 6.074634 2.197278 1.320427 12.458166 3.520211 22 C 2.308910 6.449953 7.897879 7.754130 4.738843 23 C 7.344031 5.144969 5.023169 14.389970 4.310597 24 C 2.447436 6.825177 8.736500 5.378926 5.500126 25 C 6.502267 1.320401 1.351911 12.047981 4.057653 26 C 3.733360 7.962930 9.781465 4.820109 6.772085 27 C 2.818189 6.717661 8.812390 4.821393 5.579987 28 C 4.863641 8.856546 10.763747 3.501652 7.873693 29 C 4.199519 7.751429 9.888084 3.502529 6.870962 30 C 5.054203 8.765600 10.816708 2.586377 7.920921 31 C 6.446897 9.916398 11.992835 1.159385 9.239908 32 H 3.318487 4.918607 5.905946 10.903430 2.133194 33 H 3.005860 2.713998 4.196865 9.441309 2.149738 34 H 3.967125 3.295058 3.911308 11.014306 2.193989 35 H 2.723911 5.314278 7.082694 9.199328 2.808057 36 H 4.011809 5.450757 6.766576 10.952942 2.749578 37 H 3.221138 6.383591 7.831410 10.052877 3.485283 38 H 3.783603 2.023953 4.125047 9.695289 1.926942 39 H 5.189713 3.555157 4.896699 11.385669 2.706322 40 H 7.566467 5.763469 5.183455 15.002352 4.704786 41 H 7.498227 5.181109 5.599286 13.839546 4.699083 42 H 6.377511 3.221550 2.147886 13.017243 3.914273 43 H 3.348119 7.279092 8.621773 7.725364 5.746807 44 H 7.233334 2.096517 2.143750 12.294135 4.891554 45 H 4.093863 8.312091 9.965506 5.620250 7.048620 46 H 2.435369 6.021850 8.175398 5.638785 4.817304 47 H 5.827339 9.777627 11.616684 3.482228 8.843055 48 H 4.826258 7.940643 10.142445 3.483926 7.210617 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056798 0.000000 15 C 1.499975 2.873253 3.846982 2.481472 0.000000 16 C 3.167481 3.064727 1.389845 3.845993 4.482389 17 C 3.535981 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392113 5.858624 4.258249 2.213720 19 C 4.437388 4.369081 2.443070 4.857117 5.814403 20 C 4.710037 4.805337 2.431539 4.633009 6.124470 21 C 4.792799 2.523592 3.431244 5.994651 5.373555 22 C 3.902226 4.469659 6.135490 4.769065 2.429543 23 C 5.049240 5.067668 2.784220 5.160250 6.495630 24 C 4.918050 5.531532 6.989425 5.287758 3.573275 25 C 5.581919 3.463282 3.999576 6.491098 6.155237 26 C 6.147020 6.637407 8.274607 6.576707 4.716043 27 C 5.189021 5.829632 7.006422 5.292695 4.106066 28 C 7.332581 7.778761 9.374329 7.634700 5.959443 29 C 6.546996 7.099611 8.271496 6.555882 5.487785 30 C 7.508752 7.985260 9.377577 7.629870 6.286344 31 C 8.880340 9.313666 10.674642 8.927685 7.694921 32 H 1.090598 2.804993 2.629304 2.153864 2.109321 33 H 2.846183 1.088576 3.443639 4.165106 2.622157 34 H 2.715322 1.085590 2.893384 4.194100 3.009569 35 H 2.152047 4.156552 3.521487 1.086941 2.716864 36 H 2.163905 4.222395 2.681845 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217062 2.425609 2.680743 3.752825 3.734837 39 H 3.713658 3.897879 2.124422 3.553973 4.883448 40 H 5.155263 5.039739 3.415726 5.649811 6.464269 41 H 5.584782 5.718844 3.413953 5.321952 6.973252 42 H 4.943212 2.859524 3.755226 6.230412 5.512344 43 H 4.933971 5.326171 7.128819 5.814205 3.485580 44 H 6.436500 4.442904 4.781826 7.211748 7.010091 45 H 6.334672 6.778306 8.536354 6.903493 4.844101 46 H 4.532829 5.264358 6.169649 4.508782 3.696784 47 H 8.270932 8.662828 10.352201 8.616744 6.853837 48 H 7.006265 7.558057 8.525044 6.865006 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615371 6.742378 0.000000 19 C 1.380260 2.780153 7.969876 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407096 4.184568 6.827450 4.135665 4.806564 22 C 6.628386 7.217778 1.368491 7.981922 8.490684 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882773 7.712199 1.466539 9.226661 9.080717 25 C 4.524160 4.141749 7.339670 5.119426 4.773077 26 C 9.087949 9.062169 2.503222 10.448884 10.429414 27 C 8.080621 7.490829 2.473507 9.369341 8.856317 28 C 10.278255 10.049336 3.768727 11.629364 11.426799 29 C 9.395726 8.652399 3.749720 10.665851 10.004941 30 C 10.421189 9.870813 4.258879 11.732909 11.239280 31 C 11.763423 11.084570 5.685850 13.059127 12.440956 32 H 2.761757 3.825390 4.306044 3.978370 4.790944 33 H 4.117380 4.453923 3.620407 5.440110 5.704634 34 H 2.948042 4.201841 4.640109 4.234936 5.203981 35 H 4.565085 3.785435 4.040204 5.581741 4.945737 36 H 3.392013 2.932279 5.317086 4.167082 3.785124 37 H 4.566453 4.565661 4.302528 5.519606 5.515047 38 H 3.951715 2.849644 4.889354 4.998429 4.158087 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634299 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347048 4.695028 7.056109 4.011876 5.209880 43 H 7.540483 8.249442 2.209884 8.885546 9.510644 44 H 5.392277 4.655803 8.078525 5.858981 5.169125 45 H 9.207787 9.451639 2.733431 10.575118 10.796480 46 H 7.322545 6.538668 2.658011 8.563319 7.889386 47 H 11.205111 11.073950 4.641720 12.566689 12.451501 48 H 9.735477 8.736747 4.614400 10.947510 10.051566 21 22 23 24 25 21 C 0.000000 22 C 6.789142 0.000000 23 C 4.762084 8.798594 0.000000 24 C 7.882254 2.532677 9.735016 0.000000 25 C 2.086167 7.653691 5.206246 8.108716 0.000000 26 C 8.907678 3.020790 11.032395 1.398810 9.207548 27 C 8.111580 3.764153 9.684036 1.398536 7.999650 28 C 9.985984 4.400317 12.127092 2.417286 10.082416 29 C 9.280415 4.943583 10.909304 2.417778 8.988266 30 C 10.159314 5.203887 12.076009 2.792551 9.986396 31 C 11.412363 6.607491 13.340253 4.219542 11.096565 32 H 4.768273 4.222756 4.825180 5.677404 5.909050 33 H 3.240023 3.777736 6.089207 4.646102 3.879407 34 H 2.643094 4.398647 5.188974 5.923345 4.126216 35 H 6.313815 4.841999 5.709845 4.819747 6.491896 36 H 5.974129 5.788547 4.302587 6.341001 6.424100 37 H 6.864546 4.693794 5.912115 5.331227 7.509906 38 H 3.744702 5.587968 5.046309 5.588223 3.223235 39 H 4.671383 7.182127 3.363702 7.315514 4.221503 40 H 4.585871 8.498542 2.156133 9.954785 5.815728 41 H 5.639039 9.353115 2.136565 9.739182 5.283291 42 H 1.077135 6.816073 4.893414 8.224516 3.142609 43 H 7.505037 1.076257 9.765652 2.938771 8.437267 44 H 3.126886 8.501764 5.732308 8.719296 1.077002 45 H 9.007672 2.723253 11.278547 2.156183 9.526596 46 H 7.524695 4.024162 8.780432 2.138874 7.309498 47 H 10.823553 5.059513 13.114781 3.397059 10.978023 48 H 9.645406 5.881636 11.057972 3.397750 9.138401 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697494 4.984158 6.802456 6.215347 7.030249 34 H 6.919455 6.431255 8.153834 7.742860 8.521843 35 H 6.168267 4.571765 7.093151 5.752104 6.919102 36 H 7.648418 6.265804 8.688126 7.493870 8.624597 37 H 6.513111 5.466336 7.587182 6.705856 7.675083 38 H 6.888419 5.279169 7.749989 6.355888 7.521740 39 H 8.694024 6.916215 9.573252 7.985604 9.262336 40 H 11.120175 10.203274 12.349191 11.527139 12.540362 41 H 11.113079 9.382163 12.035765 10.451008 11.738707 42 H 9.184631 8.609328 10.342405 9.833679 10.642332 43 H 2.912381 4.307192 4.245363 5.305697 5.284011 44 H 9.820996 8.469956 10.594116 9.350016 10.381506 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347469 3.321923 0.000000 34 H 9.891003 2.564456 1.773120 0.000000 35 H 8.154575 3.051489 4.236482 4.682868 0.000000 36 H 9.893347 2.504637 4.716481 4.516009 1.771004 37 H 8.972729 2.479603 4.892108 4.822746 1.768408 38 H 8.692943 4.021730 2.539354 3.480364 3.449260 39 H 10.407873 4.271550 4.487454 4.651989 3.446749 40 H 13.893081 4.515335 6.118427 4.701977 6.465958 41 H 12.875875 5.759322 6.552772 6.205844 5.491407 42 H 11.941711 4.685874 3.632962 2.541508 6.705522 43 H 6.617419 5.156686 4.593950 5.158963 5.900076 44 H 11.403803 6.843410 4.766232 5.174157 7.101234 45 H 4.570839 6.836194 5.865036 6.895711 6.652789 46 H 4.586158 5.541060 4.535021 5.966393 3.686365 47 H 2.666694 8.938641 7.669739 8.971555 8.119376 48 H 2.667234 8.011641 6.728017 8.300494 5.950339 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930620 4.789797 0.000000 39 H 3.049358 4.601057 2.388799 0.000000 40 H 4.991446 6.190279 5.969483 4.938538 0.000000 41 H 4.431853 6.197468 4.713958 2.494736 4.285381 42 H 6.209038 6.989441 4.556521 5.338166 4.226649 43 H 6.830717 5.667194 6.562991 8.233760 9.336180 44 H 7.100966 8.264488 3.740771 4.579029 6.583842 45 H 7.983036 6.760870 7.384984 9.195111 11.159214 46 H 5.409475 4.816071 4.413032 5.909733 9.447327 47 H 9.682691 8.515721 8.761880 10.623753 13.249893 48 H 7.714768 7.085864 6.473787 7.966043 11.864712 41 42 43 44 45 41 H 0.000000 42 H 6.128419 0.000000 43 H 10.391948 7.462622 0.000000 44 H 5.479772 4.155134 9.288917 0.000000 45 H 11.553200 9.164789 2.250785 10.217482 0.000000 46 H 8.368602 8.082473 4.773566 7.752353 4.281213 47 H 13.082169 11.135013 4.694804 11.497461 2.449592 48 H 10.391732 10.284666 6.323477 9.390868 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897532 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1207546529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0809320650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 795. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 807 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000557 -0.000003261 -0.000002144 2 9 0.000000275 -0.000003595 -0.000000983 3 9 0.000000215 -0.000000249 -0.000000778 4 8 -0.000000285 0.000001561 0.000000633 5 7 -0.000000446 -0.000001834 0.000002930 6 7 0.000000393 0.000000246 -0.000001341 7 7 -0.000001164 -0.000000497 0.000003977 8 7 -0.000000926 -0.000002133 0.000005216 9 7 -0.000000432 0.000005381 0.000000754 10 6 0.000000013 -0.000000298 -0.000000049 11 6 0.000000506 -0.000000680 -0.000001901 12 6 -0.000000200 -0.000001740 0.000001452 13 6 0.000000023 -0.000000290 -0.000000333 14 6 0.000000725 0.000000939 -0.000003281 15 6 0.000000508 -0.000001172 -0.000001732 16 6 0.000000265 -0.000001959 -0.000000606 17 6 -0.000000025 0.000001333 0.000000079 18 6 0.000000258 -0.000000523 -0.000001268 19 6 0.000000399 -0.000001955 -0.000000793 20 6 0.000000002 0.000001375 -0.000000165 21 6 -0.000000860 -0.000003364 0.000003627 22 6 0.000000616 -0.000002627 -0.000001708 23 6 0.000000100 -0.000000248 -0.000000762 24 6 0.000000223 0.000000652 -0.000000801 25 6 -0.000001339 -0.000000645 0.000005283 26 6 0.000000241 -0.000000029 -0.000000921 27 6 0.000000011 0.000002597 -0.000000531 28 6 -0.000000014 0.000001123 -0.000000345 29 6 -0.000000261 0.000003768 -0.000000027 30 6 -0.000000134 0.000003122 -0.000000056 31 6 -0.000000154 0.000004280 0.000000321 32 1 0.000000713 -0.000001947 -0.000002537 33 1 -0.000000352 -0.000001676 0.000001732 34 1 -0.000000046 -0.000003400 0.000000723 35 1 0.000000583 0.000002310 -0.000002731 36 1 0.000000795 0.000001341 -0.000003364 37 1 0.000001090 0.000000754 -0.000004634 38 1 -0.000000544 0.000001391 0.000001926 39 1 -0.000000195 0.000002622 0.000000385 40 1 0.000000407 -0.000003270 -0.000001230 41 1 -0.000000131 0.000002689 0.000000049 42 1 -0.000000614 -0.000004529 0.000003107 43 1 0.000000560 -0.000003453 -0.000001666 44 1 -0.000001547 0.000000365 0.000006359 45 1 0.000000368 -0.000001490 -0.000001271 46 1 -0.000000002 0.000003094 -0.000000401 47 1 0.000000119 0.000000649 -0.000000510 48 1 -0.000000295 0.000005270 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006359 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000057 Search for a local minimum. Step number 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= -4.00D-11 DEPred=-2.35D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-5.95423146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -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 0.000228 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.179093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573187 2.602388 2 9 0 -3.555964 -0.942245 1.735050 3 9 0 -6.925347 -0.954848 -1.503789 4 8 0 -0.782274 0.312666 -1.216047 5 7 0 -2.180266 1.986193 0.808029 6 7 0 1.562381 -1.045280 0.237842 7 7 0 -1.971436 2.726857 -0.301255 8 7 0 -3.793148 3.458443 0.801929 9 7 0 8.655568 0.780449 -1.744284 10 6 0 -1.502347 -0.185909 -0.116575 11 6 0 -0.864625 -1.548217 0.272388 12 6 0 -1.373790 0.812789 1.053163 13 6 0 -2.968285 -0.396087 -0.486351 14 6 0 -0.773475 -2.475664 -0.936039 15 6 0 0.490708 -1.367176 0.889009 16 6 0 -3.929218 -0.766689 0.446886 17 6 0 -3.407853 -0.222491 -1.795840 18 6 0 2.654872 -0.936551 1.066531 19 6 0 -5.260996 -0.960846 0.140636 20 6 0 -4.735432 -0.407303 -2.156517 21 6 0 -3.275390 2.425754 1.441464 22 6 0 2.395059 -1.185995 2.386775 23 6 0 -5.638982 -0.773565 -1.176835 24 6 0 3.951074 -0.572954 0.484815 25 6 0 -2.963666 3.596881 -0.256589 26 6 0 5.120252 -0.544699 1.252209 27 6 0 4.025832 -0.245072 -0.872685 28 6 0 6.330427 -0.196274 0.684975 29 6 0 5.231498 0.104051 -1.451115 30 6 0 6.392592 0.130828 -0.673640 31 6 0 7.641058 0.489411 -1.264448 32 1 0 -1.520561 -1.988218 1.024419 33 1 0 -0.330040 1.111103 1.134356 34 1 0 -1.696940 0.379138 1.994453 35 1 0 -0.096418 -2.052523 -1.673593 36 1 0 -1.753607 -2.609452 -1.390735 37 1 0 -0.395712 -3.450319 -0.632508 38 1 0 -1.018353 1.250845 -1.305940 39 1 0 -2.679197 0.058479 -2.541337 40 1 0 -5.972368 -1.243623 0.900858 41 1 0 -5.069655 -0.271766 -3.174077 42 1 0 -3.644136 1.973926 2.347057 43 1 0 3.069482 -1.163992 3.225225 44 1 0 -3.084411 4.355382 -1.011592 45 1 0 5.089826 -0.802544 2.301311 46 1 0 3.122174 -0.267595 -1.463122 47 1 0 7.229049 -0.178214 1.284234 48 1 0 5.281136 0.356921 -2.500309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720031 4.673647 0.000000 4 O 4.523475 4.239945 6.279072 0.000000 5 N 4.942822 3.365659 6.042352 2.975224 0.000000 6 N 2.557727 5.333827 8.665044 3.074934 4.849985 7 N 5.855509 4.485485 6.288265 2.842405 1.350076 8 N 7.009357 4.504779 5.882529 4.799323 2.183792 9 N 9.330047 12.813857 15.679095 9.464180 11.197474 10 C 3.789017 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122481 6.343442 2.384346 3.809184 12 C 3.545655 2.882186 6.362573 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411106 2.823411 14 C 3.953873 4.150702 6.362449 2.802368 4.992895 15 C 1.743993 4.155948 7.803421 2.978860 4.287860 16 C 5.207840 1.352592 3.580129 3.719357 3.281404 17 C 6.196308 3.606545 3.604776 2.741572 3.628414 18 C 2.534032 6.246713 9.919046 4.310995 5.655777 19 C 6.517452 2.334446 2.339708 4.849884 4.315246 20 C 7.349437 4.101414 2.349807 4.126778 4.587616 21 C 5.786426 3.392393 5.781451 4.212260 1.339309 22 C 1.710950 5.991563 10.102469 5.032072 5.786952 23 C 7.459576 3.584201 1.339588 4.976852 4.849605 24 C 3.972344 7.619388 11.063315 5.107038 6.651844 25 C 6.974169 4.992104 6.161872 4.057721 2.083613 26 C 4.695260 8.698729 12.363665 6.455011 7.739527 27 C 4.961883 8.047978 10.992288 4.852509 6.805807 28 C 6.066075 9.969947 13.456659 7.379933 8.786933 29 C 6.276552 9.405630 12.202989 6.021979 7.973735 30 C 6.749781 10.292086 13.387881 7.197636 8.895596 31 C 8.172932 11.679894 14.639787 8.425325 10.148593 32 H 2.789927 2.396231 6.055692 3.295273 4.034598 33 H 3.242048 3.870873 7.397706 2.523175 2.072586 34 H 3.183086 2.295499 6.430666 3.338914 2.055196 35 H 4.383784 4.981969 6.918670 2.504769 5.178040 36 H 4.821767 3.974745 5.431150 3.084279 5.112392 37 H 3.909438 4.677922 7.044334 3.827533 5.900461 38 H 5.133303 4.527331 6.308471 0.971594 2.521833 39 H 6.389700 4.478577 4.486996 2.327944 3.896571 40 H 6.934933 2.574046 2.602669 5.817251 4.982004 41 H 8.297133 5.180765 2.588447 4.749429 5.413327 42 H 5.647106 2.981004 5.845775 4.862690 2.124070 43 H 2.443400 6.794581 11.059111 6.061471 6.582276 44 H 7.928054 5.985921 6.572184 4.656736 3.121146 45 H 4.425355 8.665440 12.604221 6.935204 7.928505 46 H 4.888331 7.435118 10.071080 3.955055 6.193025 47 H 6.764523 10.821436 14.447255 8.406763 9.666781 48 H 7.096622 9.885365 12.317144 6.198082 8.322990 6 7 8 9 10 6 N 0.000000 7 N 5.196875 0.000000 8 N 7.020215 2.251859 0.000000 9 N 7.587846 10.899727 12.985584 0.000000 10 C 3.202607 2.956071 4.401446 10.332788 0.000000 11 C 2.478810 4.453129 5.824372 10.006183 1.553662 12 C 3.569071 2.419770 3.593870 10.412241 1.543442 13 C 4.633881 3.283405 4.146983 11.750770 1.526396 14 C 2.979970 5.376271 6.881322 10.008116 2.538849 15 C 1.294650 4.923412 6.453341 8.843724 2.525640 16 C 5.502634 4.074002 4.242206 12.867467 2.558222 17 C 5.432870 3.604959 4.521740 12.105150 2.540123 18 C 1.375530 6.057567 7.807878 6.845226 4.386989 19 C 6.824593 4.961414 4.703403 14.151176 3.846314 20 C 6.767748 4.572158 4.958255 13.449890 3.829258 21 C 6.074604 2.197277 1.320427 12.458080 3.520220 22 C 2.308910 6.449976 7.897876 7.754129 4.738850 23 C 7.344030 5.144948 5.023197 14.389966 4.310597 24 C 2.447435 6.825158 8.736458 5.378926 5.500116 25 C 6.502248 1.320401 1.351911 12.047910 4.057654 26 C 3.733358 7.962937 9.781441 4.820109 6.772083 27 C 2.818189 6.717598 8.812310 4.821393 5.579961 28 C 4.863640 8.856538 10.763708 3.501653 7.873686 29 C 4.199519 7.751358 9.887993 3.502529 6.870935 30 C 5.054203 8.765558 10.816637 2.586377 7.920903 31 C 6.446896 9.916348 11.992754 1.159385 9.239888 32 H 3.318489 4.918601 5.905953 10.903432 2.133194 33 H 3.005825 2.714005 4.196860 9.441241 2.149738 34 H 3.967093 3.295058 3.911307 11.014246 2.193988 35 H 2.723920 5.314271 7.082709 9.199347 2.808058 36 H 4.011817 5.450744 6.766598 10.952960 2.749577 37 H 3.221156 6.383584 7.831423 10.052915 3.485284 38 H 3.783602 2.023949 4.125056 9.695265 1.926941 39 H 5.189711 3.555156 4.896741 11.385667 2.706321 40 H 7.566464 5.763441 5.183456 15.002338 4.704787 41 H 7.498228 5.181101 5.599335 13.839552 4.699082 42 H 6.377478 3.221550 2.147887 13.017149 3.914286 43 H 3.348119 7.279122 8.621773 7.725362 5.746816 44 H 7.233320 2.096517 2.143750 12.294067 4.891554 45 H 4.093860 8.312126 9.965510 5.620251 7.048628 46 H 2.435370 6.021756 8.175298 5.638785 4.817266 47 H 5.827337 9.777635 11.616657 3.482228 8.843054 48 H 4.826259 7.940544 10.142330 3.483926 7.210582 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056804 0.000000 15 C 1.499975 2.873246 3.846981 2.481472 0.000000 16 C 3.167487 3.064725 1.389845 3.846010 4.482389 17 C 3.535976 3.650484 1.392163 3.571554 4.870061 18 C 3.659461 4.392093 5.858621 4.258253 2.213720 19 C 4.437392 4.369080 2.443070 4.857134 5.814402 20 C 4.710033 4.805341 2.431540 4.633010 6.124469 21 C 4.792804 2.523592 3.431264 5.994664 5.373548 22 C 3.902226 4.469661 6.135492 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160260 6.495629 24 C 4.918050 5.531498 6.989419 5.287768 3.573274 25 C 5.581920 3.463282 3.999575 6.491101 6.155238 26 C 6.147019 6.637391 8.274606 6.576707 4.716042 27 C 5.189021 5.829569 7.006407 5.292721 4.106066 28 C 7.332581 7.778735 9.374325 7.634705 5.959442 29 C 6.546997 7.099546 8.271479 6.555909 5.487784 30 C 7.508752 7.985212 9.377566 7.629887 6.286344 31 C 8.880340 9.313613 10.674630 8.927704 7.694920 32 H 1.090598 2.804997 2.629299 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165101 2.622153 34 H 2.715319 1.085590 2.893386 4.194099 3.009556 35 H 2.152047 4.156548 3.521498 1.086941 2.716863 36 H 2.163905 4.222396 2.681853 1.088718 3.431826 37 H 2.157940 4.687453 3.995977 1.088480 2.727680 38 H 3.217064 2.425612 2.680736 3.752821 3.734849 39 H 3.713649 3.897884 2.124422 3.553961 4.883447 40 H 5.155269 5.039737 3.415726 5.649832 6.464268 41 H 5.584776 5.718849 3.413953 5.321949 6.973250 42 H 4.943221 2.859523 3.755255 6.230431 5.512332 43 H 4.933971 5.326179 7.128823 5.814200 3.485580 44 H 6.436500 4.442905 4.781822 7.211749 7.010094 45 H 6.334670 6.778311 8.536359 6.903482 4.844099 46 H 4.532830 5.264277 6.169626 4.508821 3.696784 47 H 8.270931 8.662812 10.352201 8.616744 6.853836 48 H 7.006267 7.557977 8.525022 6.865042 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615365 6.742380 0.000000 19 C 1.380260 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407106 4.184601 6.827420 4.135679 4.806600 22 C 6.628383 7.217783 1.368491 7.981918 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882765 7.712199 1.466539 9.226655 9.080719 25 C 4.524147 4.141762 7.339661 5.119413 4.773088 26 C 9.087944 9.062173 2.503222 10.448880 10.429419 27 C 8.080605 7.490820 2.473507 9.369329 8.856313 28 C 10.278248 10.049339 3.768726 11.629358 11.426803 29 C 9.395708 8.652390 3.749720 10.665839 10.004937 30 C 10.421175 9.870810 4.258878 11.732899 11.239280 31 C 11.763408 11.084567 5.685850 13.059117 12.440956 32 H 2.761758 3.825379 4.306044 3.978370 4.790933 33 H 4.117379 4.453926 3.620384 5.440109 5.704637 34 H 2.948042 4.201845 4.640080 4.234937 5.203986 35 H 4.565102 3.785441 4.040207 5.581761 4.945747 36 H 3.392036 2.932273 5.317090 4.167106 3.785123 37 H 4.566468 4.565656 4.302537 5.519622 5.515045 38 H 3.951706 2.849637 4.889366 4.998417 4.158077 39 H 3.342594 1.079652 6.516064 3.859752 2.143161 40 H 2.146629 3.858968 8.634293 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347073 4.695069 7.056070 4.011910 5.209929 43 H 7.540479 8.249448 2.209884 8.885541 9.510647 44 H 5.392260 4.655811 8.078522 5.858961 5.169129 45 H 9.207787 9.451648 2.733430 10.575117 10.796487 46 H 7.322524 6.538653 2.658011 8.563304 7.889378 47 H 11.205105 11.073956 4.641720 12.566685 12.451508 48 H 9.735455 8.736734 4.614400 10.947495 10.051560 21 22 23 24 25 21 C 0.000000 22 C 6.789133 0.000000 23 C 4.762111 8.798592 0.000000 24 C 7.882208 2.532677 9.735014 0.000000 25 C 2.086167 7.653705 5.206243 8.108689 0.000000 26 C 8.907648 3.020791 11.032396 1.398810 9.207545 27 C 8.111500 3.764151 9.684030 1.398536 7.999579 28 C 9.985941 4.400317 12.127092 2.417286 10.082397 29 C 9.280327 4.943582 10.909298 2.417778 8.988185 30 C 10.159243 5.203886 12.076006 2.792551 9.986342 31 C 11.412284 6.607490 13.340250 4.219541 11.096501 32 H 4.768281 4.222754 4.825173 5.677405 5.909050 33 H 3.240017 3.777747 6.089208 4.646061 3.879409 34 H 2.643092 4.398637 5.188978 5.923305 4.126215 35 H 6.313827 4.841995 5.709862 4.819756 6.491901 36 H 5.974150 5.788544 4.302601 6.341009 6.424103 37 H 6.864557 4.693786 5.912122 5.331246 7.509909 38 H 3.744710 5.587997 5.046297 5.588225 3.223238 39 H 4.671417 7.182135 3.363702 7.315517 4.221527 40 H 4.585878 8.498535 2.156133 9.954777 5.815707 41 H 5.639079 9.353119 2.136565 9.739186 5.283309 42 H 1.077135 6.816051 4.893459 8.224461 3.142609 43 H 7.505030 1.076257 9.765650 2.938771 8.437287 44 H 3.126887 8.501784 5.732298 8.719276 1.077002 45 H 9.007668 2.723254 11.278549 2.156183 9.526622 46 H 7.524598 4.024160 8.780423 2.138874 7.309402 47 H 10.823521 5.059514 13.114783 3.397059 10.978020 48 H 9.645298 5.881634 11.057964 3.397750 9.138293 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115557 8.060043 7.489737 8.366107 33 H 5.697477 4.984079 6.802425 6.215265 7.030190 34 H 6.919429 6.431193 8.153799 7.742795 8.521790 35 H 6.168265 4.571791 7.093154 5.752131 6.919117 36 H 7.648418 6.265826 8.688130 7.493894 8.624611 37 H 6.513113 5.466383 7.587194 6.705905 7.675114 38 H 6.888438 5.279137 7.749998 6.355852 7.521726 39 H 8.694033 6.916209 9.573260 7.985597 9.262337 40 H 11.120169 10.203262 12.349182 11.527126 12.540351 41 H 11.113087 9.382164 12.035773 10.451009 11.738713 42 H 9.184588 8.609245 10.342349 9.833587 10.642252 43 H 2.912382 4.307190 4.245362 5.305695 5.284010 44 H 9.821002 8.469889 10.594106 9.349938 10.381457 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347405 3.321930 0.000000 34 H 9.890946 2.564460 1.773120 0.000000 35 H 8.154592 3.051489 4.236471 4.682864 0.000000 36 H 9.893364 2.504637 4.716477 4.516014 1.771004 37 H 8.972764 2.479603 4.892105 4.822744 1.768409 38 H 8.692923 4.021730 2.539360 3.480366 3.449257 39 H 10.407873 4.271536 4.487458 4.651993 3.446745 40 H 13.893068 4.515338 6.118425 4.701977 6.465981 41 H 12.875881 5.759309 6.552776 6.205851 5.491414 42 H 11.941624 4.685887 3.632952 2.541506 6.705537 43 H 6.617418 5.156684 4.593967 5.158956 5.900070 44 H 11.403743 6.843408 4.766236 5.174156 7.101239 45 H 4.570839 6.836190 5.865047 6.895704 6.652777 46 H 4.586158 5.541064 4.534918 5.966318 3.686408 47 H 2.666694 8.938640 7.669721 8.971529 8.119375 48 H 2.667234 8.011646 6.727918 8.300417 5.950376 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930608 4.789795 0.000000 39 H 3.049336 4.601043 2.388796 0.000000 40 H 4.991476 6.190300 5.969472 4.938538 0.000000 41 H 4.431845 6.197461 4.713950 2.494737 4.285381 42 H 6.209070 6.989457 4.556530 5.338206 4.226675 43 H 6.830712 5.667183 6.563024 8.233770 9.336171 44 H 7.100964 8.264489 3.740773 4.579050 6.583815 45 H 7.983026 6.760853 7.385020 9.195124 11.159210 46 H 5.409508 4.816137 4.412973 5.909718 9.447313 47 H 9.682690 8.515723 8.761898 10.623763 13.249886 48 H 7.714800 7.085927 6.473730 7.966031 11.864697 41 42 43 44 45 41 H 0.000000 42 H 6.128471 0.000000 43 H 10.391953 7.462599 0.000000 44 H 5.479784 4.155135 9.288945 0.000000 45 H 11.553209 9.164768 2.250789 10.217518 0.000000 46 H 8.368598 8.082378 4.773563 7.752257 4.281213 47 H 13.082179 11.134965 4.694805 11.497468 2.449593 48 H 10.391731 10.284559 6.323474 9.390759 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1213386703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0815160981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2075 116. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2602 2150. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000739 -0.000003467 -0.000002025 2 9 0.000000482 -0.000003623 -0.000000946 3 9 0.000000205 -0.000000252 -0.000000800 4 8 -0.000000132 0.000001277 0.000000611 5 7 -0.000000841 -0.000001903 0.000003067 6 7 0.000000274 0.000000147 -0.000001479 7 7 -0.000000790 -0.000000011 0.000004112 8 7 -0.000001399 -0.000002639 0.000005075 9 7 -0.000000346 0.000005295 0.000000709 10 6 0.000000053 -0.000000377 -0.000000016 11 6 0.000000496 -0.000000672 -0.000002014 12 6 -0.000000300 -0.000002094 0.000001252 13 6 0.000000125 -0.000000366 -0.000000152 14 6 0.000000772 0.000001125 -0.000003229 15 6 0.000000428 -0.000000970 -0.000001831 16 6 0.000000211 -0.000001946 -0.000000786 17 6 -0.000000105 0.000001349 -0.000000044 18 6 0.000000421 -0.000000665 -0.000001344 19 6 0.000000219 -0.000001987 -0.000000987 20 6 -0.000000038 0.000001411 -0.000000146 21 6 -0.000000680 -0.000002868 0.000003792 22 6 0.000000388 -0.000002386 -0.000001570 23 6 0.000000202 -0.000000295 -0.000000487 24 6 0.000000160 0.000000663 -0.000000951 25 6 -0.000001169 -0.000000641 0.000005311 26 6 0.000000199 -0.000000003 -0.000000879 27 6 -0.000000012 0.000002535 -0.000000340 28 6 0.000000162 0.000001237 -0.000000624 29 6 -0.000000054 0.000003780 -0.000000008 30 6 -0.000000085 0.000003058 -0.000000024 31 6 -0.000000413 0.000004364 0.000000457 32 1 0.000000679 -0.000001927 -0.000002533 33 1 -0.000000343 -0.000001700 0.000001679 34 1 -0.000000048 -0.000003293 0.000000792 35 1 0.000000546 0.000002263 -0.000002680 36 1 0.000000746 0.000001333 -0.000003396 37 1 0.000001096 0.000000731 -0.000004619 38 1 -0.000000524 0.000001532 0.000001945 39 1 -0.000000203 0.000002622 0.000000364 40 1 0.000000461 -0.000003267 -0.000001266 41 1 -0.000000111 0.000002698 0.000000050 42 1 -0.000000524 -0.000004462 0.000003070 43 1 0.000000523 -0.000003438 -0.000001636 44 1 -0.000001570 0.000000356 0.000006360 45 1 0.000000367 -0.000001471 -0.000001256 46 1 -0.000000045 0.000003066 -0.000000416 47 1 0.000000077 0.000000654 -0.000000520 48 1 -0.000000299 0.000005224 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006360 RMS 0.000001917 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 0.000000056 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 2.05D-11 DEPred=-2.18D-11 R=-9.39D-01 Trust test=-9.39D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-6.34055782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 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0.00000 -0.00000 -0.00000 -3.13887 D102 0.00939 -0.00000 0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 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 0.000044 0.000004 NO Predicted change in Energy=-2.461143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573138 2.602395 2 9 0 -3.555969 -0.942289 1.735036 3 9 0 -6.925332 -0.954866 -1.503825 4 8 0 -0.782270 0.312700 -1.216019 5 7 0 -2.180296 1.986194 0.808061 6 7 0 1.562389 -1.045274 0.237841 7 7 0 -1.971445 2.726882 -0.301203 8 7 0 -3.793206 3.458414 0.801937 9 7 0 8.655591 0.780364 -1.744316 10 6 0 -1.502350 -0.185894 -0.116559 11 6 0 -0.864618 -1.548201 0.272392 12 6 0 -1.373813 0.812793 1.053191 13 6 0 -2.968283 -0.396080 -0.486351 14 6 0 -0.773464 -2.475637 -0.936041 15 6 0 0.490714 -1.367154 0.889012 16 6 0 -3.929218 -0.766713 0.446873 17 6 0 -3.407844 -0.222461 -1.795839 18 6 0 2.654879 -0.936531 1.066529 19 6 0 -5.260992 -0.960879 0.140610 20 6 0 -4.735419 -0.407280 -2.156527 21 6 0 -3.275446 2.425725 1.441472 22 6 0 2.395063 -1.185949 2.386777 23 6 0 -5.638972 -0.773575 -1.176859 24 6 0 3.951084 -0.572953 0.484808 25 6 0 -2.963694 3.596886 -0.256552 26 6 0 5.120255 -0.544655 1.252210 27 6 0 4.025852 -0.245133 -0.872707 28 6 0 6.330433 -0.196251 0.684970 29 6 0 5.231522 0.103969 -1.451143 30 6 0 6.392609 0.130787 -0.673660 31 6 0 7.641078 0.489347 -1.264475 32 1 0 -1.520551 -1.988212 1.024421 33 1 0 -0.330067 1.111114 1.134399 34 1 0 -1.696971 0.379130 1.994473 35 1 0 -0.096413 -2.052486 -1.673594 36 1 0 -1.753597 -2.609429 -1.390736 37 1 0 -0.395692 -3.450291 -0.632519 38 1 0 -1.018348 1.250881 -1.305899 39 1 0 -2.679187 0.058532 -2.541325 40 1 0 -5.972365 -1.243681 0.900822 41 1 0 -5.069637 -0.271725 -3.174086 42 1 0 -3.644210 1.973876 2.347047 43 1 0 3.069485 -1.163935 3.225228 44 1 0 -3.084430 4.355397 -1.011546 45 1 0 5.089822 -0.802449 2.301324 46 1 0 3.122199 -0.267687 -1.463151 47 1 0 7.229050 -0.178159 1.284236 48 1 0 5.281167 0.356790 -2.500349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720037 4.673647 0.000000 4 O 4.523451 4.239944 6.279074 0.000000 5 N 4.942798 3.365675 6.042352 2.975224 0.000000 6 N 2.557727 5.333835 8.665044 3.074935 4.850014 7 N 5.855475 4.485510 6.288288 2.842411 1.350076 8 N 7.009340 4.504791 5.882499 4.799312 2.183792 9 N 9.330047 12.813884 15.679095 9.464197 11.197549 10 C 3.789003 2.866687 5.650182 1.405675 2.456114 11 C 2.830616 3.122471 6.343441 2.384345 3.809185 12 C 3.545632 2.882192 6.362571 2.397776 1.444774 13 C 4.969484 2.361838 4.123801 2.411107 2.823412 14 C 3.953885 4.150680 6.362437 2.802372 4.992896 15 C 1.743993 4.155949 7.803422 2.978851 4.287865 16 C 5.207841 1.352592 3.580129 3.719358 3.281414 17 C 6.196305 3.606545 3.604776 2.741574 3.628405 18 C 2.534033 6.246725 9.919048 4.310986 5.655798 19 C 6.517456 2.334446 2.339707 4.849886 4.315254 20 C 7.349437 4.101414 2.349807 4.126780 4.587609 21 C 5.786414 3.392402 5.781422 4.212251 1.339309 22 C 1.710950 5.991571 10.102472 5.032050 5.786946 23 C 7.459579 3.584201 1.339588 4.976854 4.849605 24 C 3.972344 7.619404 11.063315 5.107037 6.651882 25 C 6.974141 4.992126 6.161876 4.057716 2.083613 26 C 4.695259 8.698742 12.363663 6.454999 7.739542 27 C 4.961884 8.048004 10.992291 4.852533 6.805885 28 C 6.066075 9.969963 13.456658 7.379928 8.786964 29 C 6.276553 9.405657 12.202992 6.022005 7.973820 30 C 6.749782 10.292109 13.387881 7.197648 8.895658 31 C 8.172933 11.679920 14.639787 8.425340 10.148662 32 H 2.789931 2.396217 6.055699 3.295273 4.034597 33 H 3.242011 3.870876 7.397704 2.523176 2.072585 34 H 3.183075 2.295503 6.430661 3.338914 2.055196 35 H 4.383794 4.981950 6.918651 2.504771 5.178042 36 H 4.821777 3.974714 5.431134 3.084289 5.112390 37 H 3.909459 4.677899 7.044325 3.827534 5.900462 38 H 5.133269 4.527339 6.308483 0.971594 2.521832 39 H 6.389694 4.478577 4.486996 2.327946 3.896558 40 H 6.934940 2.574047 2.602669 5.817252 4.982016 41 H 8.297134 5.180765 2.588447 4.749431 5.413316 42 H 5.647104 2.981001 5.845726 4.862679 2.124070 43 H 2.443399 6.794590 11.059115 6.061447 6.582265 44 H 7.928023 5.985945 6.572197 4.656732 3.121146 45 H 4.425354 8.665446 12.604219 6.935180 7.928492 46 H 4.888334 7.435148 10.071085 3.955098 6.193128 47 H 6.764522 10.821449 14.447252 8.406751 9.666797 48 H 7.096623 9.885396 12.317147 6.198122 8.323098 6 7 8 9 10 6 N 0.000000 7 N 5.196894 0.000000 8 N 7.020242 2.251859 0.000000 9 N 7.587846 10.899789 12.985681 0.000000 10 C 3.202617 2.956079 4.401435 10.332812 0.000000 11 C 2.478809 4.453135 5.824365 10.006184 1.553662 12 C 3.569102 2.419770 3.593870 10.412303 1.543442 13 C 4.633886 3.283422 4.146963 11.750785 1.526396 14 C 2.979958 5.376280 6.881306 10.008094 2.538848 15 C 1.294650 4.923410 6.453345 8.843724 2.525639 16 C 5.502639 4.074027 4.242200 12.867485 2.558221 17 C 5.432872 3.604969 4.521701 12.105155 2.540123 18 C 1.375531 6.057571 7.807903 6.845227 4.386993 19 C 6.824595 4.961441 4.703392 14.151189 3.846313 20 C 6.767748 4.572171 4.958212 13.449891 3.829258 21 C 6.074636 2.197278 1.320427 12.458174 3.520210 22 C 2.308910 6.449952 7.897879 7.754130 4.738843 23 C 7.344031 5.144970 5.023167 14.389970 4.310597 24 C 2.447436 6.825179 8.736504 5.378926 5.500127 25 C 6.502268 1.320401 1.351911 12.047988 4.057652 26 C 3.733360 7.962930 9.781467 4.820109 6.772085 27 C 2.818189 6.717668 8.812398 4.821393 5.579989 28 C 4.863641 8.856547 10.763751 3.501652 7.873693 29 C 4.199519 7.751436 9.888092 3.502529 6.870965 30 C 5.054204 8.765605 10.816714 2.586377 7.920923 31 C 6.446897 9.916404 11.992843 1.159385 9.239910 32 H 3.318487 4.918607 5.905945 10.903429 2.133194 33 H 3.005864 2.713997 4.196865 9.441316 2.149738 34 H 3.967128 3.295058 3.911309 11.014312 2.193989 35 H 2.723910 5.314279 7.082693 9.199327 2.808057 36 H 4.011809 5.450758 6.766575 10.952941 2.749578 37 H 3.221136 6.383591 7.831409 10.052874 3.485283 38 H 3.783604 2.023953 4.125047 9.695292 1.926942 39 H 5.189713 3.555156 4.896696 11.385669 2.706322 40 H 7.566467 5.763470 5.183455 15.002353 4.704786 41 H 7.498226 5.181110 5.599283 13.839546 4.699083 42 H 6.377514 3.221550 2.147886 13.017251 3.914272 43 H 3.348119 7.279090 8.621773 7.725364 5.746806 44 H 7.233336 2.096517 2.143750 12.294141 4.891554 45 H 4.093863 8.312089 9.965506 5.620250 7.048619 46 H 2.435369 6.021858 8.175407 5.638785 4.817308 47 H 5.827339 9.777627 11.616686 3.482228 8.843056 48 H 4.826258 7.940652 10.142455 3.483926 7.210621 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056797 0.000000 15 C 1.499975 2.873253 3.846982 2.481472 0.000000 16 C 3.167481 3.064727 1.389845 3.845992 4.482390 17 C 3.535982 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392115 5.858624 4.258248 2.213720 19 C 4.437388 4.369081 2.443070 4.857116 5.814403 20 C 4.710037 4.805337 2.431539 4.633009 6.124470 21 C 4.792799 2.523592 3.431243 5.994650 5.373556 22 C 3.902226 4.469659 6.135490 4.769065 2.429543 23 C 5.049240 5.067668 2.784220 5.160249 6.495630 24 C 4.918050 5.531535 6.989425 5.287757 3.573275 25 C 5.581918 3.463282 3.999576 6.491097 6.155237 26 C 6.147020 6.637409 8.274607 6.576706 4.716043 27 C 5.189021 5.829637 7.006424 5.292693 4.106066 28 C 7.332582 7.778764 9.374329 7.634700 5.959443 29 C 6.546996 7.099617 8.271497 6.555880 5.487785 30 C 7.508752 7.985265 9.377578 7.629869 6.286345 31 C 8.880340 9.313671 10.674643 8.927684 7.694921 32 H 1.090598 2.804993 2.629305 2.153864 2.109321 33 H 2.846183 1.088576 3.443639 4.165107 2.622158 34 H 2.715322 1.085590 2.893384 4.194100 3.009571 35 H 2.152047 4.156553 3.521486 1.086941 2.716864 36 H 2.163905 4.222395 2.681845 1.088718 3.431826 37 H 2.157940 4.687454 3.995972 1.088480 2.727679 38 H 3.217062 2.425609 2.680743 3.752825 3.734836 39 H 3.713658 3.897878 2.124422 3.553974 4.883448 40 H 5.155262 5.039740 3.415726 5.649810 6.464269 41 H 5.584782 5.718843 3.413953 5.321952 6.973252 42 H 4.943212 2.859524 3.755225 6.230411 5.512345 43 H 4.933971 5.326171 7.128819 5.814206 3.485580 44 H 6.436500 4.442904 4.781826 7.211747 7.010091 45 H 6.334672 6.778306 8.536353 6.903494 4.844101 46 H 4.532829 5.264365 6.169651 4.508778 3.696784 47 H 8.270932 8.662830 10.352201 8.616744 6.853837 48 H 7.006265 7.558065 8.525047 6.865003 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615372 6.742378 0.000000 19 C 1.380260 2.780153 7.969877 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407096 4.184566 6.827452 4.135664 4.806562 22 C 6.628387 7.217778 1.368491 7.981923 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882775 7.712199 1.466539 9.226662 9.080717 25 C 4.524161 4.141748 7.339672 5.119427 4.773077 26 C 9.087950 9.062168 2.503222 10.448884 10.429414 27 C 8.080623 7.490829 2.473507 9.369342 8.856317 28 C 10.278257 10.049336 3.768727 11.629364 11.426798 29 C 9.395728 8.652399 3.749720 10.665853 10.004941 30 C 10.421190 9.870813 4.258879 11.732910 11.239280 31 C 11.763424 11.084571 5.685850 13.059128 12.440956 32 H 2.761757 3.825391 4.306044 3.978371 4.790945 33 H 4.117380 4.453923 3.620409 5.440110 5.704634 34 H 2.948042 4.201840 4.640112 4.234935 5.203980 35 H 4.565083 3.785434 4.040203 5.581740 4.945736 36 H 3.392011 2.932280 5.317086 4.167080 3.785123 37 H 4.566452 4.565662 4.302527 5.519605 5.515047 38 H 3.951715 2.849644 4.889354 4.998429 4.158087 39 H 3.342594 1.079652 6.516059 3.859753 2.143161 40 H 2.146629 3.858968 8.634300 1.078866 3.402497 41 H 3.828435 2.159525 8.837021 3.390982 1.079585 42 H 3.347046 4.695026 7.056112 4.011875 5.209878 43 H 7.540484 8.249441 2.209884 8.885547 9.510644 44 H 5.392278 4.655803 8.078526 5.858983 5.169124 45 H 9.207788 9.451638 2.733431 10.575119 10.796479 46 H 7.322547 6.538669 2.658011 8.563320 7.889386 47 H 11.205111 11.073949 4.641720 12.566689 12.451501 48 H 9.735479 8.736749 4.614400 10.947512 10.051567 21 22 23 24 25 21 C 0.000000 22 C 6.789143 0.000000 23 C 4.762082 8.798595 0.000000 24 C 7.882259 2.532677 9.735016 0.000000 25 C 2.086167 7.653690 5.206246 8.108718 0.000000 26 C 8.907680 3.020790 11.032395 1.398810 9.207549 27 C 8.111587 3.764153 9.684037 1.398536 7.999656 28 C 9.985988 4.400317 12.127092 2.417286 10.082418 29 C 9.280423 4.943583 10.909305 2.417778 8.988274 30 C 10.159321 5.203887 12.076009 2.792551 9.986402 31 C 11.412371 6.607491 13.340254 4.219542 11.096571 32 H 4.768273 4.222756 4.825181 5.677404 5.909050 33 H 3.240023 3.777735 6.089207 4.646106 3.879407 34 H 2.643094 4.398649 5.188974 5.923349 4.126216 35 H 6.313815 4.841999 5.709844 4.819746 6.491895 36 H 5.974128 5.788547 4.302586 6.341000 6.424100 37 H 6.864545 4.693795 5.912114 5.331225 7.509906 38 H 3.744702 5.587966 5.046309 5.588224 3.223234 39 H 4.671381 7.182126 3.363702 7.315514 4.221502 40 H 4.585871 8.498543 2.156133 9.954786 5.815729 41 H 5.639037 9.353115 2.136565 9.739181 5.283290 42 H 1.077135 6.816076 4.893412 8.224521 3.142609 43 H 7.505038 1.076257 9.765653 2.938771 8.437266 44 H 3.126886 8.501762 5.732309 8.719298 1.077002 45 H 9.007672 2.723252 11.278546 2.156183 9.526594 46 H 7.524703 4.024162 8.780433 2.138874 7.309507 47 H 10.823556 5.059513 13.114781 3.397059 10.978024 48 H 9.645416 5.881636 11.057973 3.397750 9.138412 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697496 4.984166 6.802459 6.215355 7.030255 34 H 6.919458 6.431261 8.153838 7.742867 8.521848 35 H 6.168266 4.571762 7.093150 5.752101 6.919100 36 H 7.648418 6.265802 8.688126 7.493868 8.624596 37 H 6.513110 5.466332 7.587181 6.705852 7.675080 38 H 6.888419 5.279172 7.749989 6.355892 7.521743 39 H 8.694023 6.916216 9.573252 7.985604 9.262336 40 H 11.120176 10.203276 12.349192 11.527140 12.540364 41 H 11.113078 9.382163 12.035764 10.451007 11.738707 42 H 9.184634 8.609335 10.342410 9.833687 10.642338 43 H 2.912381 4.307192 4.245362 5.305697 5.284011 44 H 9.820996 8.469963 10.594117 9.350024 10.381511 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347475 3.321923 0.000000 34 H 9.891008 2.564455 1.773120 0.000000 35 H 8.154573 3.051489 4.236483 4.682868 0.000000 36 H 9.893345 2.504636 4.716481 4.516008 1.771004 37 H 8.972726 2.479603 4.892109 4.822746 1.768408 38 H 8.692946 4.021730 2.539354 3.480363 3.449260 39 H 10.407873 4.271550 4.487454 4.651988 3.446748 40 H 13.893082 4.515335 6.118427 4.701976 6.465957 41 H 12.875874 5.759323 6.552772 6.205844 5.491406 42 H 11.941718 4.685874 3.632962 2.541508 6.705521 43 H 6.617419 5.156686 4.593949 5.158964 5.900076 44 H 11.403809 6.843410 4.766232 5.174157 7.101234 45 H 4.570839 6.836194 5.865035 6.895712 6.652789 46 H 4.586158 5.541060 4.535030 5.966400 3.686361 47 H 2.666694 8.938641 7.669741 8.971558 8.119376 48 H 2.667235 8.011641 6.728026 8.300501 5.950336 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930621 4.789797 0.000000 39 H 3.049359 4.601058 2.388799 0.000000 40 H 4.991444 6.190278 5.969484 4.938538 0.000000 41 H 4.431853 6.197468 4.713958 2.494736 4.285381 42 H 6.209036 6.989440 4.556521 5.338164 4.226647 43 H 6.830717 5.667194 6.562989 8.233759 9.336181 44 H 7.100966 8.264487 3.740771 4.579028 6.583843 45 H 7.983037 6.760871 7.384982 9.195110 11.159215 46 H 5.409472 4.816065 4.413038 5.909734 9.447329 47 H 9.682691 8.515721 8.761879 10.623752 13.249894 48 H 7.714765 7.085858 6.473793 7.966044 11.864714 41 42 43 44 45 41 H 0.000000 42 H 6.128416 0.000000 43 H 10.391948 7.462624 0.000000 44 H 5.479771 4.155134 9.288916 0.000000 45 H 11.553199 9.164790 2.250785 10.217480 0.000000 46 H 8.368602 8.082481 4.773566 7.752361 4.281213 47 H 13.082168 11.135017 4.694804 11.497462 2.449592 48 H 10.391732 10.284676 6.323477 9.390879 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897532 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1206688958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0808463074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3316 2794. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1294 810. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000547 -0.000003258 -0.000002153 2 9 0.000000271 -0.000003594 -0.000000991 3 9 0.000000206 -0.000000250 -0.000000782 4 8 -0.000000288 0.000001576 0.000000633 5 7 -0.000000468 -0.000001811 0.000002958 6 7 0.000000395 0.000000244 -0.000001328 7 7 -0.000001154 -0.000000515 0.000003970 8 7 -0.000000897 -0.000002138 0.000005251 9 7 -0.000000446 0.000005379 0.000000758 10 6 -0.000000005 -0.000000313 -0.000000054 11 6 0.000000507 -0.000000671 -0.000001905 12 6 -0.000000197 -0.000001737 0.000001452 13 6 0.000000007 -0.000000291 -0.000000332 14 6 0.000000724 0.000000933 -0.000003281 15 6 0.000000529 -0.000001182 -0.000001723 16 6 0.000000279 -0.000001957 -0.000000613 17 6 -0.000000010 0.000001331 0.000000101 18 6 0.000000247 -0.000000514 -0.000001271 19 6 0.000000404 -0.000001954 -0.000000790 20 6 -0.000000004 0.000001372 -0.000000169 21 6 -0.000000858 -0.000003374 0.000003598 22 6 0.000000619 -0.000002637 -0.000001707 23 6 0.000000105 -0.000000246 -0.000000757 24 6 0.000000224 0.000000650 -0.000000800 25 6 -0.000001362 -0.000000649 0.000005276 26 6 0.000000249 -0.000000027 -0.000000926 27 6 0.000000015 0.000002600 -0.000000538 28 6 -0.000000025 0.000001122 -0.000000351 29 6 -0.000000251 0.000003766 -0.000000015 30 6 -0.000000145 0.000003120 -0.000000062 31 6 -0.000000136 0.000004284 0.000000320 32 1 0.000000712 -0.000001949 -0.000002534 33 1 -0.000000349 -0.000001675 0.000001729 34 1 -0.000000046 -0.000003401 0.000000723 35 1 0.000000582 0.000002312 -0.000002728 36 1 0.000000793 0.000001340 -0.000003364 37 1 0.000001090 0.000000753 -0.000004634 38 1 -0.000000539 0.000001393 0.000001923 39 1 -0.000000192 0.000002620 0.000000382 40 1 0.000000408 -0.000003269 -0.000001230 41 1 -0.000000133 0.000002689 0.000000047 42 1 -0.000000610 -0.000004519 0.000003093 43 1 0.000000562 -0.000003451 -0.000001664 44 1 -0.000001548 0.000000370 0.000006356 45 1 0.000000367 -0.000001490 -0.000001268 46 1 -0.000000005 0.000003094 -0.000000400 47 1 0.000000121 0.000000650 -0.000000510 48 1 -0.000000294 0.000005270 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006356 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000059 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= 4.64D-11 DEPred=-2.46D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-6.70316746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88990 0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 -0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 -0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92432 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 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0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13206 -0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.497301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573189 2.602387 2 9 0 -3.555964 -0.942245 1.735050 3 9 0 -6.925348 -0.954848 -1.503788 4 8 0 -0.782274 0.312666 -1.216048 5 7 0 -2.180266 1.986192 0.808029 6 7 0 1.562381 -1.045281 0.237841 7 7 0 -1.971437 2.726856 -0.301255 8 7 0 -3.793147 3.458444 0.801931 9 7 0 8.655568 0.780449 -1.744283 10 6 0 -1.502347 -0.185909 -0.116575 11 6 0 -0.864625 -1.548217 0.272387 12 6 0 -1.373789 0.812789 1.053163 13 6 0 -2.968286 -0.396087 -0.486351 14 6 0 -0.773475 -2.475664 -0.936040 15 6 0 0.490708 -1.367176 0.889008 16 6 0 -3.929218 -0.766689 0.446886 17 6 0 -3.407853 -0.222491 -1.795840 18 6 0 2.654872 -0.936551 1.066531 19 6 0 -5.260997 -0.960845 0.140636 20 6 0 -4.735432 -0.407303 -2.156517 21 6 0 -3.275388 2.425754 1.441465 22 6 0 2.395058 -1.185996 2.386774 23 6 0 -5.638983 -0.773565 -1.176835 24 6 0 3.951074 -0.572954 0.484815 25 6 0 -2.963667 3.596881 -0.256588 26 6 0 5.120251 -0.544696 1.252210 27 6 0 4.025833 -0.245075 -0.872686 28 6 0 6.330426 -0.196271 0.684976 29 6 0 5.231499 0.104049 -1.451115 30 6 0 6.392592 0.130828 -0.673639 31 6 0 7.641059 0.489411 -1.264448 32 1 0 -1.520561 -1.988219 1.024418 33 1 0 -0.330039 1.111103 1.134355 34 1 0 -1.696939 0.379138 1.994453 35 1 0 -0.096418 -2.052523 -1.673594 36 1 0 -1.753607 -2.609452 -1.390736 37 1 0 -0.395712 -3.450319 -0.632509 38 1 0 -1.018354 1.250845 -1.305940 39 1 0 -2.679197 0.058478 -2.541337 40 1 0 -5.972368 -1.243623 0.900859 41 1 0 -5.069656 -0.271766 -3.174076 42 1 0 -3.644134 1.973927 2.347059 43 1 0 3.069482 -1.163993 3.225224 44 1 0 -3.084412 4.355382 -1.011591 45 1 0 5.089825 -0.802539 2.301312 46 1 0 3.122175 -0.267600 -1.463124 47 1 0 7.229048 -0.178209 1.284236 48 1 0 5.281138 0.356917 -2.500310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720031 4.673647 0.000000 4 O 4.523476 4.239945 6.279072 0.000000 5 N 4.942822 3.365658 6.042352 2.975224 0.000000 6 N 2.557727 5.333826 8.665045 3.074934 4.849985 7 N 5.855509 4.485484 6.288264 2.842405 1.350076 8 N 7.009356 4.504778 5.882530 4.799324 2.183792 9 N 9.330047 12.813857 15.679095 9.464181 11.197474 10 C 3.789017 2.866688 5.650183 1.405675 2.456113 11 C 2.830615 3.122482 6.343442 2.384346 3.809183 12 C 3.545655 2.882186 6.362573 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411106 2.823411 14 C 3.953873 4.150703 6.362449 2.802368 4.992895 15 C 1.743993 4.155948 7.803421 2.978861 4.287860 16 C 5.207840 1.352592 3.580129 3.719357 3.281404 17 C 6.196308 3.606545 3.604776 2.741572 3.628414 18 C 2.534032 6.246713 9.919046 4.310995 5.655777 19 C 6.517451 2.334446 2.339708 4.849884 4.315246 20 C 7.349436 4.101414 2.349807 4.126778 4.587617 21 C 5.786426 3.392393 5.781452 4.212260 1.339309 22 C 1.710950 5.991562 10.102469 5.032072 5.786952 23 C 7.459575 3.584201 1.339588 4.976852 4.849605 24 C 3.972344 7.619388 11.063315 5.107038 6.651844 25 C 6.974169 4.992104 6.161871 4.057721 2.083613 26 C 4.695259 8.698728 12.363665 6.455011 7.739525 27 C 4.961883 8.047979 10.992289 4.852511 6.805808 28 C 6.066075 9.969946 13.456659 7.379933 8.786932 29 C 6.276552 9.405630 12.202990 6.021980 7.973736 30 C 6.749781 10.292086 13.387882 7.197637 8.895596 31 C 8.172932 11.679894 14.639787 8.425326 10.148593 32 H 2.789927 2.396231 6.055692 3.295273 4.034598 33 H 3.242049 3.870873 7.397706 2.523175 2.072586 34 H 3.183086 2.295499 6.430666 3.338913 2.055196 35 H 4.383784 4.981970 6.918671 2.504769 5.178040 36 H 4.821767 3.974746 5.431150 3.084279 5.112392 37 H 3.909438 4.677923 7.044335 3.827533 5.900461 38 H 5.133303 4.527331 6.308471 0.971594 2.521833 39 H 6.389700 4.478577 4.486996 2.327944 3.896571 40 H 6.934933 2.574046 2.602669 5.817251 4.982004 41 H 8.297132 5.180765 2.588447 4.749429 5.413327 42 H 5.647105 2.981005 5.845777 4.862690 2.124070 43 H 2.443400 6.794580 11.059110 6.061472 6.582276 44 H 7.928055 5.985920 6.572183 4.656736 3.121146 45 H 4.425355 8.665439 12.604220 6.935203 7.928502 46 H 4.888332 7.435119 10.071082 3.955057 6.193028 47 H 6.764523 10.821435 14.447255 8.406762 9.666778 48 H 7.096622 9.885365 12.317145 6.198084 8.322992 6 7 8 9 10 6 N 0.000000 7 N 5.196875 0.000000 8 N 7.020215 2.251859 0.000000 9 N 7.587846 10.899728 12.985583 0.000000 10 C 3.202607 2.956071 4.401446 10.332788 0.000000 11 C 2.478810 4.453129 5.824373 10.006184 1.553662 12 C 3.569071 2.419770 3.593870 10.412241 1.543442 13 C 4.633881 3.283404 4.146984 11.750770 1.526396 14 C 2.979970 5.376271 6.881322 10.008116 2.538849 15 C 1.294650 4.923412 6.453341 8.843724 2.525640 16 C 5.502634 4.074001 4.242207 12.867467 2.558222 17 C 5.432870 3.604958 4.521741 12.105151 2.540123 18 C 1.375530 6.057568 7.807877 6.845226 4.386989 19 C 6.824593 4.961413 4.703404 14.151176 3.846314 20 C 6.767749 4.572157 4.958257 13.449891 3.829258 21 C 6.074604 2.197277 1.320427 12.458079 3.520220 22 C 2.308910 6.449976 7.897875 7.754129 4.738850 23 C 7.344031 5.144947 5.023198 14.389967 4.310597 24 C 2.447435 6.825158 8.736457 5.378926 5.500116 25 C 6.502248 1.320401 1.351911 12.047910 4.057654 26 C 3.733358 7.962936 9.781439 4.820109 6.772083 27 C 2.818189 6.717600 8.812312 4.821393 5.579962 28 C 4.863640 8.856537 10.763705 3.501653 7.873686 29 C 4.199519 7.751360 9.887994 3.502529 6.870936 30 C 5.054203 8.765559 10.816636 2.586377 7.920903 31 C 6.446896 9.916349 11.992753 1.159385 9.239888 32 H 3.318489 4.918601 5.905953 10.903432 2.133194 33 H 3.005824 2.714005 4.196860 9.441241 2.149738 34 H 3.967092 3.295058 3.911307 11.014245 2.193988 35 H 2.723920 5.314271 7.082710 9.199347 2.808058 36 H 4.011817 5.450743 6.766599 10.952961 2.749577 37 H 3.221157 6.383583 7.831423 10.052916 3.485284 38 H 3.783603 2.023949 4.125056 9.695266 1.926941 39 H 5.189712 3.555156 4.896743 11.385668 2.706321 40 H 7.566464 5.763439 5.183456 15.002338 4.704787 41 H 7.498228 5.181100 5.599337 13.839553 4.699082 42 H 6.377477 3.221550 2.147886 13.017148 3.914286 43 H 3.348119 7.279123 8.621772 7.725362 5.746816 44 H 7.233320 2.096517 2.143750 12.294068 4.891554 45 H 4.093860 8.312124 9.965506 5.620251 7.048627 46 H 2.435370 6.021760 8.175301 5.638785 4.817268 47 H 5.827338 9.777633 11.616654 3.482229 8.843053 48 H 4.826259 7.940547 10.142332 3.483926 7.210583 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056805 0.000000 15 C 1.499975 2.873246 3.846981 2.481472 0.000000 16 C 3.167487 3.064725 1.389845 3.846011 4.482389 17 C 3.535976 3.650485 1.392163 3.571554 4.870061 18 C 3.659461 4.392093 5.858621 4.258253 2.213720 19 C 4.437392 4.369080 2.443070 4.857135 5.814402 20 C 4.710033 4.805342 2.431540 4.633010 6.124469 21 C 4.792805 2.523592 3.431264 5.994664 5.373547 22 C 3.902226 4.469661 6.135492 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160261 6.495629 24 C 4.918050 5.531498 6.989419 5.287769 3.573274 25 C 5.581920 3.463283 3.999575 6.491101 6.155238 26 C 6.147019 6.637390 8.274606 6.576708 4.716042 27 C 5.189021 5.829570 7.006408 5.292721 4.106066 28 C 7.332581 7.778733 9.374325 7.634706 5.959442 29 C 6.546997 7.099546 8.271480 6.555909 5.487784 30 C 7.508752 7.985211 9.377566 7.629887 6.286344 31 C 8.880340 9.313612 10.674630 8.927704 7.694920 32 H 1.090598 2.804998 2.629299 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165101 2.622153 34 H 2.715319 1.085590 2.893386 4.194099 3.009555 35 H 2.152047 4.156548 3.521498 1.086941 2.716863 36 H 2.163905 4.222396 2.681854 1.088718 3.431826 37 H 2.157940 4.687453 3.995977 1.088480 2.727680 38 H 3.217064 2.425612 2.680736 3.752821 3.734849 39 H 3.713649 3.897884 2.124422 3.553961 4.883447 40 H 5.155269 5.039737 3.415726 5.649833 6.464268 41 H 5.584776 5.718849 3.413953 5.321949 6.973250 42 H 4.943221 2.859523 3.755256 6.230432 5.512332 43 H 4.933971 5.326178 7.128823 5.814200 3.485580 44 H 6.436500 4.442905 4.781821 7.211749 7.010095 45 H 6.334670 6.778309 8.536358 6.903483 4.844099 46 H 4.532830 5.264279 6.169628 4.508820 3.696784 47 H 8.270931 8.662810 10.352201 8.616745 6.853836 48 H 7.006267 7.557978 8.525023 6.865041 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615365 6.742380 0.000000 19 C 1.380260 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407106 4.184602 6.827420 4.135680 4.806601 22 C 6.628383 7.217783 1.368491 7.981917 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882765 7.712199 1.466539 9.226655 9.080719 25 C 4.524147 4.141763 7.339661 5.119412 4.773088 26 C 9.087944 9.062173 2.503222 10.448879 10.429419 27 C 8.080606 7.490822 2.473507 9.369330 8.856314 28 C 10.278247 10.049339 3.768726 11.629357 11.426803 29 C 9.395709 8.652391 3.749720 10.665840 10.004938 30 C 10.421175 9.870811 4.258878 11.732899 11.239281 31 C 11.763408 11.084568 5.685850 13.059117 12.440957 32 H 2.761758 3.825379 4.306044 3.978370 4.790933 33 H 4.117379 4.453926 3.620384 5.440109 5.704637 34 H 2.948042 4.201845 4.640079 4.234938 5.203987 35 H 4.565103 3.785441 4.040208 5.581761 4.945747 36 H 3.392037 2.932272 5.317090 4.167107 3.785123 37 H 4.566469 4.565656 4.302537 5.519622 5.515045 38 H 3.951705 2.849636 4.889367 4.998417 4.158077 39 H 3.342594 1.079652 6.516064 3.859752 2.143161 40 H 2.146629 3.858968 8.634293 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347074 4.695071 7.056069 4.011912 5.209931 43 H 7.540479 8.249448 2.209884 8.885540 9.510647 44 H 5.392259 4.655811 8.078522 5.858960 5.169128 45 H 9.207786 9.451648 2.733430 10.575116 10.796487 46 H 7.322525 6.538655 2.658011 8.563306 7.889379 47 H 11.205105 11.073956 4.641720 12.566684 12.451508 48 H 9.735456 8.736736 4.614400 10.947497 10.051562 21 22 23 24 25 21 C 0.000000 22 C 6.789132 0.000000 23 C 4.762113 8.798592 0.000000 24 C 7.882207 2.532677 9.735015 0.000000 25 C 2.086167 7.653705 5.206243 8.108689 0.000000 26 C 8.907646 3.020790 11.032396 1.398810 9.207543 27 C 8.111501 3.764152 9.684031 1.398536 7.999581 28 C 9.985938 4.400317 12.127092 2.417286 10.082396 29 C 9.280327 4.943582 10.909300 2.417778 8.988188 30 C 10.159242 5.203886 12.076007 2.792551 9.986343 31 C 11.412283 6.607490 13.340251 4.219541 11.096502 32 H 4.768281 4.222754 4.825173 5.677405 5.909050 33 H 3.240017 3.777747 6.089208 4.646060 3.879409 34 H 2.643092 4.398636 5.188979 5.923304 4.126215 35 H 6.313827 4.841995 5.709862 4.819756 6.491902 36 H 5.974151 5.788544 4.302601 6.341010 6.424103 37 H 6.864557 4.693786 5.912123 5.331247 7.509909 38 H 3.744710 5.587998 5.046297 5.588225 3.223238 39 H 4.671419 7.182135 3.363702 7.315518 4.221528 40 H 4.585878 8.498535 2.156133 9.954777 5.815706 41 H 5.639081 9.353119 2.136565 9.739187 5.283309 42 H 1.077135 6.816050 4.893461 8.224459 3.142609 43 H 7.505029 1.076257 9.765650 2.938771 8.437287 44 H 3.126887 8.501785 5.732297 8.719277 1.077002 45 H 9.007664 2.723254 11.278549 2.156183 9.526619 46 H 7.524600 4.024160 8.780424 2.138874 7.309406 47 H 10.823517 5.059514 13.114783 3.397059 10.978018 48 H 9.645300 5.881634 11.057966 3.397750 9.138296 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115557 8.060043 7.489737 8.366107 33 H 5.697475 4.984080 6.802423 6.215265 7.030189 34 H 6.919427 6.431193 8.153797 7.742795 8.521789 35 H 6.168266 4.571791 7.093155 5.752130 6.919118 36 H 7.648419 6.265826 8.688131 7.493894 8.624612 37 H 6.513114 5.466382 7.587195 6.705904 7.675114 38 H 6.888438 5.279139 7.749997 6.355854 7.521726 39 H 8.694033 6.916210 9.573260 7.985598 9.262338 40 H 11.120168 10.203263 12.349182 11.527126 12.540351 41 H 11.113087 9.382165 12.035774 10.451011 11.738714 42 H 9.184585 8.609246 10.342346 9.833587 10.642251 43 H 2.912382 4.307190 4.245362 5.305695 5.284010 44 H 9.821000 8.469892 10.594105 9.349941 10.381458 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347404 3.321930 0.000000 34 H 9.890945 2.564460 1.773120 0.000000 35 H 8.154593 3.051489 4.236471 4.682864 0.000000 36 H 9.893364 2.504637 4.716477 4.516014 1.771004 37 H 8.972765 2.479603 4.892105 4.822744 1.768409 38 H 8.692924 4.021730 2.539360 3.480366 3.449257 39 H 10.407874 4.271535 4.487458 4.651994 3.446745 40 H 13.893068 4.515338 6.118425 4.701978 6.465981 41 H 12.875882 5.759309 6.552776 6.205851 5.491414 42 H 11.941622 4.685887 3.632952 2.541506 6.705538 43 H 6.617417 5.156684 4.593967 5.158955 5.900071 44 H 11.403744 6.843408 4.766236 5.174156 7.101239 45 H 4.570839 6.836190 5.865044 6.895701 6.652778 46 H 4.586158 5.541064 4.534920 5.966319 3.686407 47 H 2.666694 8.938640 7.669719 8.971526 8.119376 48 H 2.667234 8.011646 6.727919 8.300418 5.950375 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930608 4.789795 0.000000 39 H 3.049336 4.601042 2.388796 0.000000 40 H 4.991477 6.190301 5.969471 4.938538 0.000000 41 H 4.431845 6.197460 4.713950 2.494737 4.285381 42 H 6.209071 6.989458 4.556531 5.338208 4.226677 43 H 6.830712 5.667183 6.563025 8.233771 9.336170 44 H 7.100964 8.264489 3.740773 4.579050 6.583814 45 H 7.983027 6.760855 7.385019 9.195124 11.159209 46 H 5.409507 4.816135 4.412977 5.909720 9.447315 47 H 9.682691 8.515725 8.761897 10.623764 13.249886 48 H 7.714799 7.085926 6.473733 7.966033 11.864698 41 42 43 44 45 41 H 0.000000 42 H 6.128473 0.000000 43 H 10.391953 7.462597 0.000000 44 H 5.479784 4.155135 9.288946 0.000000 45 H 11.553209 9.164764 2.250788 10.217515 0.000000 46 H 8.368600 8.082380 4.773563 7.752262 4.281213 47 H 13.082179 11.134961 4.694805 11.497466 2.449593 48 H 10.391733 10.284560 6.323475 9.390763 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1213207740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814982029 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3458 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3324 2786. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 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 0.000000746 -0.000003473 -0.000002014 2 9 0.000000491 -0.000003626 -0.000000941 3 9 0.000000205 -0.000000252 -0.000000800 4 8 -0.000000126 0.000001262 0.000000606 5 7 -0.000000835 -0.000001924 0.000003067 6 7 0.000000272 0.000000146 -0.000001483 7 7 -0.000000793 0.000000009 0.000004117 8 7 -0.000001426 -0.000002650 0.000005040 9 7 -0.000000338 0.000005294 0.000000707 10 6 0.000000058 -0.000000371 -0.000000008 11 6 0.000000496 -0.000000680 -0.000002014 12 6 -0.000000304 -0.000002110 0.000001244 13 6 0.000000138 -0.000000369 -0.000000148 14 6 0.000000773 0.000001137 -0.000003225 15 6 0.000000415 -0.000000959 -0.000001843 16 6 0.000000210 -0.000001942 -0.000000790 17 6 -0.000000113 0.000001350 -0.000000057 18 6 0.000000435 -0.000000670 -0.000001346 19 6 0.000000205 -0.000001990 -0.000000993 20 6 -0.000000033 0.000001414 -0.000000145 21 6 -0.000000673 -0.000002844 0.000003802 22 6 0.000000383 -0.000002374 -0.000001574 23 6 0.000000206 -0.000000298 -0.000000479 24 6 0.000000152 0.000000663 -0.000000957 25 6 -0.000001155 -0.000000628 0.000005323 26 6 0.000000190 -0.000000004 -0.000000878 27 6 -0.000000017 0.000002530 -0.000000322 28 6 0.000000172 0.000001238 -0.000000620 29 6 -0.000000062 0.000003783 -0.000000017 30 6 -0.000000082 0.000003056 -0.000000015 31 6 -0.000000415 0.000004368 0.000000454 32 1 0.000000678 -0.000001926 -0.000002535 33 1 -0.000000342 -0.000001703 0.000001678 34 1 -0.000000050 -0.000003287 0.000000796 35 1 0.000000546 0.000002261 -0.000002681 36 1 0.000000744 0.000001332 -0.000003398 37 1 0.000001096 0.000000730 -0.000004618 38 1 -0.000000526 0.000001535 0.000001946 39 1 -0.000000204 0.000002623 0.000000365 40 1 0.000000462 -0.000003267 -0.000001266 41 1 -0.000000110 0.000002697 0.000000051 42 1 -0.000000524 -0.000004465 0.000003080 43 1 0.000000520 -0.000003439 -0.000001636 44 1 -0.000001570 0.000000350 0.000006364 45 1 0.000000368 -0.000001471 -0.000001258 46 1 -0.000000044 0.000003066 -0.000000416 47 1 0.000000076 0.000000653 -0.000000521 48 1 -0.000000298 0.000005224 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006364 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000060 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= -1.82D-11 DEPred=-2.50D-11 R= 7.28D-01 Trust test= 7.28D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-7.19892469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850071D-03 Quartic linear search produced a step of -0.28319. Iteration 1 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 -0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 -0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 -0.00000 0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 -0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 0.00000 2.60831 R30 2.62305 -0.00000 -0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 -0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 -0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 -0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 -0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 -0.00000 0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 -0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 -0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 -0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 -0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 -0.00000 -0.00000 -0.00000 1.55971 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.182605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573173 2.602391 2 9 0 -3.555965 -0.942257 1.735045 3 9 0 -6.925342 -0.954854 -1.503800 4 8 0 -0.782272 0.312675 -1.216039 5 7 0 -2.180275 1.986193 0.808038 6 7 0 1.562383 -1.045278 0.237842 7 7 0 -1.971441 2.726863 -0.301241 8 7 0 -3.793164 3.458436 0.801933 9 7 0 8.655574 0.780421 -1.744295 10 6 0 -1.502347 -0.185905 -0.116571 11 6 0 -0.864623 -1.548213 0.272389 12 6 0 -1.373796 0.812790 1.053170 13 6 0 -2.968284 -0.396085 -0.486352 14 6 0 -0.773471 -2.475657 -0.936038 15 6 0 0.490710 -1.367169 0.889010 16 6 0 -3.929218 -0.766695 0.446881 17 6 0 -3.407850 -0.222483 -1.795841 18 6 0 2.654873 -0.936544 1.066532 19 6 0 -5.260995 -0.960855 0.140627 20 6 0 -4.735427 -0.407298 -2.156521 21 6 0 -3.275404 2.425747 1.441468 22 6 0 2.395059 -1.185979 2.386776 23 6 0 -5.638979 -0.773568 -1.176843 24 6 0 3.951076 -0.572952 0.484814 25 6 0 -2.963676 3.596882 -0.256578 26 6 0 5.120253 -0.544689 1.252209 27 6 0 4.025836 -0.245085 -0.872690 28 6 0 6.330429 -0.196271 0.684973 29 6 0 5.231504 0.104031 -1.451122 30 6 0 6.392596 0.130816 -0.673646 31 6 0 7.641064 0.489391 -1.264457 32 1 0 -1.520558 -1.988216 1.024419 33 1 0 -0.330047 1.111106 1.134369 34 1 0 -1.696949 0.379136 1.994458 35 1 0 -0.096414 -2.052515 -1.673592 36 1 0 -1.753603 -2.609445 -1.390736 37 1 0 -0.395708 -3.450313 -0.632509 38 1 0 -1.018352 1.250854 -1.305930 39 1 0 -2.679193 0.058493 -2.541335 40 1 0 -5.972367 -1.243639 0.900847 41 1 0 -5.069649 -0.271756 -3.174081 42 1 0 -3.644154 1.973914 2.347057 43 1 0 3.069482 -1.163972 3.225227 44 1 0 -3.084419 4.355386 -1.011579 45 1 0 5.089826 -0.802522 2.301313 46 1 0 3.122179 -0.267614 -1.463128 47 1 0 7.229050 -0.178205 1.284233 48 1 0 5.281143 0.356889 -2.500319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523469 4.239944 6.279073 0.000000 5 N 4.942815 3.365663 6.042351 2.975225 0.000000 6 N 2.557727 5.333828 8.665044 3.074933 4.849993 7 N 5.855500 4.485491 6.288269 2.842408 1.350076 8 N 7.009352 4.504782 5.882522 4.799322 2.183792 9 N 9.330047 12.813864 15.679093 9.464183 11.197496 10 C 3.789013 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122478 6.343441 2.384346 3.809184 12 C 3.545649 2.882187 6.362572 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411107 2.823411 14 C 3.953876 4.150695 6.362446 2.802370 4.992896 15 C 1.743993 4.155948 7.803421 2.978857 4.287861 16 C 5.207840 1.352592 3.580129 3.719357 3.281406 17 C 6.196308 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246716 9.919046 4.310991 5.655782 19 C 6.517453 2.334446 2.339707 4.849885 4.315247 20 C 7.349437 4.101414 2.349807 4.126779 4.587614 21 C 5.786422 3.392397 5.781446 4.212259 1.339309 22 C 1.710950 5.991564 10.102469 5.032065 5.786949 23 C 7.459577 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619392 11.063314 5.107036 6.651855 25 C 6.974162 4.992109 6.161872 4.057722 2.083613 26 C 4.695260 8.698732 12.363664 6.455007 7.739533 27 C 4.961883 8.047983 10.992287 4.852513 6.805826 28 C 6.066075 9.969951 13.456658 7.379931 8.786944 29 C 6.276552 9.405636 12.202988 6.021984 7.973757 30 C 6.749781 10.292091 13.387880 7.197638 8.895613 31 C 8.172932 11.679900 14.639785 8.425328 10.148613 32 H 2.789929 2.396226 6.055693 3.295273 4.034597 33 H 3.242038 3.870873 7.397705 2.523176 2.072586 34 H 3.183083 2.295499 6.430663 3.338914 2.055196 35 H 4.383786 4.981964 6.918667 2.504771 5.178042 36 H 4.821770 3.974736 5.431146 3.084281 5.112391 37 H 3.909444 4.677914 7.044331 3.827534 5.900462 38 H 5.133294 4.527333 6.308473 0.971594 2.521834 39 H 6.389699 4.478577 4.486996 2.327945 3.896568 40 H 6.934935 2.574047 2.602669 5.817251 4.982006 41 H 8.297133 5.180765 2.588447 4.749430 5.413324 42 H 5.647104 2.981006 5.845766 4.862689 2.124070 43 H 2.443400 6.794582 11.059111 6.061463 6.582271 44 H 7.928046 5.985927 6.572185 4.656737 3.121146 45 H 4.425355 8.665442 12.604220 6.935198 7.928504 46 H 4.888332 7.435124 10.071079 3.955063 6.193050 47 H 6.764523 10.821440 14.447254 8.406759 9.666788 48 H 7.096622 9.885371 12.317143 6.198090 8.323017 6 7 8 9 10 6 N 0.000000 7 N 5.196881 0.000000 8 N 7.020222 2.251859 0.000000 9 N 7.587845 10.899747 12.985612 0.000000 10 C 3.202609 2.956073 4.401444 10.332794 0.000000 11 C 2.478809 4.453131 5.824371 10.006183 1.553662 12 C 3.569079 2.419770 3.593870 10.412259 1.543442 13 C 4.633881 3.283408 4.146979 11.750773 1.526396 14 C 2.979966 5.376274 6.881319 10.008108 2.538849 15 C 1.294650 4.923412 6.453342 8.843724 2.525640 16 C 5.502635 4.074007 4.242205 12.867471 2.558222 17 C 5.432870 3.604961 4.521732 12.105150 2.540123 18 C 1.375531 6.057569 7.807884 6.845226 4.386989 19 C 6.824592 4.961419 4.703401 14.151179 3.846314 20 C 6.767748 4.572160 4.958246 13.449889 3.829258 21 C 6.074612 2.197277 1.320427 12.458107 3.520219 22 C 2.308910 6.449969 7.897875 7.754130 4.738847 23 C 7.344030 5.144952 5.023191 14.389966 4.310597 24 C 2.447435 6.825165 8.736470 5.378926 5.500118 25 C 6.502254 1.320401 1.351911 12.047934 4.057654 26 C 3.733358 7.962938 9.781450 4.820109 6.772084 27 C 2.818189 6.717616 8.812332 4.821393 5.579967 28 C 4.863640 8.856544 10.763721 3.501652 7.873688 29 C 4.199518 7.751379 9.888019 3.502529 6.870941 30 C 5.054203 8.765572 10.816659 2.586377 7.920908 31 C 6.446896 9.916365 11.992779 1.159385 9.239893 32 H 3.318488 4.918602 5.905950 10.903431 2.133194 33 H 3.005835 2.714004 4.196861 9.441263 2.149738 34 H 3.967102 3.295058 3.911307 11.014265 2.193988 35 H 2.723916 5.314276 7.082708 9.199338 2.808059 36 H 4.011814 5.450747 6.766593 10.952952 2.749577 37 H 3.221152 6.383586 7.831420 10.052904 3.485283 38 H 3.783603 2.023952 4.125056 9.695273 1.926941 39 H 5.189711 3.555156 4.896732 11.385666 2.706321 40 H 7.566464 5.763447 5.183456 15.002341 4.704787 41 H 7.498227 5.181102 5.599324 13.839549 4.699082 42 H 6.377487 3.221550 2.147887 13.017177 3.914284 43 H 3.348119 7.279113 8.621770 7.725363 5.746812 44 H 7.233325 2.096517 2.143750 12.294091 4.891555 45 H 4.093861 8.312120 9.965512 5.620250 7.048626 46 H 2.435369 6.021780 8.175324 5.638785 4.817275 47 H 5.827338 9.777637 11.616668 3.482228 8.843055 48 H 4.826259 7.940572 10.142362 3.483926 7.210591 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524658 0.000000 14 C 1.526028 3.889888 3.056803 0.000000 15 C 1.499975 2.873248 3.846981 2.481472 0.000000 16 C 3.167485 3.064725 1.389845 3.846005 4.482388 17 C 3.535978 3.650483 1.392163 3.571555 4.870061 18 C 3.659461 4.392098 5.858621 4.258252 2.213720 19 C 4.437391 4.369080 2.443070 4.857129 5.814402 20 C 4.710034 4.805340 2.431540 4.633010 6.124469 21 C 4.792804 2.523592 3.431261 5.994662 5.373550 22 C 3.902226 4.469659 6.135491 4.769062 2.429543 23 C 5.049240 5.067669 2.784220 5.160257 6.495629 24 C 4.918050 5.531508 6.989420 5.287765 3.573274 25 C 5.581920 3.463282 3.999576 6.491101 6.155238 26 C 6.147019 6.637397 8.274606 6.576705 4.716043 27 C 5.189021 5.829586 7.006410 5.292714 4.106066 28 C 7.332581 7.778744 9.374326 7.634702 5.959442 29 C 6.546996 7.099564 8.271482 6.555900 5.487784 30 C 7.508751 7.985226 9.377568 7.629881 6.286344 31 C 8.880339 9.313629 10.674632 8.927697 7.694920 32 H 1.090598 2.804996 2.629300 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165103 2.622154 34 H 2.715319 1.085590 2.893385 4.194099 3.009559 35 H 2.152047 4.156550 3.521496 1.086941 2.716862 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727681 38 H 3.217064 2.425612 2.680737 3.752822 3.734846 39 H 3.713652 3.897883 2.124422 3.553965 4.883448 40 H 5.155267 5.039737 3.415726 5.649826 6.464268 41 H 5.584778 5.718847 3.413953 5.321950 6.973251 42 H 4.943219 2.859524 3.755250 6.230427 5.512335 43 H 4.933971 5.326175 7.128821 5.814202 3.485580 44 H 6.436501 4.442905 4.781822 7.211750 7.010094 45 H 6.334670 6.778312 8.536358 6.903484 4.844099 46 H 4.532829 5.264298 6.169630 4.508810 3.696783 47 H 8.270931 8.662819 10.352201 8.616742 6.853836 48 H 7.006266 7.557999 8.525027 6.865031 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615366 6.742379 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407105 4.184595 6.827428 4.135678 4.806593 22 C 6.628384 7.217781 1.368491 7.981919 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882766 7.712198 1.466539 9.226656 9.080717 25 C 4.524150 4.141759 7.339664 5.119415 4.773085 26 C 9.087946 9.062172 2.503222 10.448881 10.429417 27 C 8.080608 7.490821 2.473507 9.369331 8.856312 28 C 10.278250 10.049338 3.768726 11.629359 11.426801 29 C 9.395712 8.652391 3.749720 10.665841 10.004936 30 C 10.421178 9.870810 4.258879 11.732901 11.239279 31 C 11.763411 11.084567 5.685850 13.059119 12.440955 32 H 2.761757 3.825382 4.306044 3.978369 4.790936 33 H 4.117379 4.453926 3.620390 5.440109 5.704636 34 H 2.948041 4.201844 4.640088 4.234936 5.203984 35 H 4.565098 3.785441 4.040204 5.581756 4.945746 36 H 3.392029 2.932274 5.317088 4.167099 3.785123 37 H 4.566462 4.565657 4.302536 5.519616 5.515045 38 H 3.951707 2.849637 4.889363 4.998420 4.158078 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634294 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347069 4.695062 7.056079 4.011905 5.209920 43 H 7.540480 8.249445 2.209884 8.885542 9.510645 44 H 5.392263 4.655809 8.078523 5.858965 5.169127 45 H 9.207788 9.451646 2.733430 10.575118 10.796485 46 H 7.322528 6.538655 2.658011 8.563306 7.889378 47 H 11.205107 11.073954 4.641720 12.566686 12.451506 48 H 9.735460 8.736736 4.614400 10.947498 10.051560 21 22 23 24 25 21 C 0.000000 22 C 6.789133 0.000000 23 C 4.762107 8.798592 0.000000 24 C 7.882221 2.532677 9.735014 0.000000 25 C 2.086167 7.653700 5.206244 8.108697 0.000000 26 C 8.907658 3.020791 11.032395 1.398810 9.207549 27 C 8.111522 3.764152 9.684030 1.398536 7.999599 28 C 9.985954 4.400317 12.127091 2.417286 10.082406 29 C 9.280351 4.943582 10.909298 2.417778 8.988209 30 C 10.159264 5.203887 12.076006 2.792551 9.986360 31 C 11.412308 6.607491 13.340250 4.219541 11.096522 32 H 4.768279 4.222755 4.825175 5.677405 5.909049 33 H 3.240018 3.777742 6.089208 4.646073 3.879409 34 H 2.643092 4.398640 5.188976 5.923317 4.126215 35 H 6.313826 4.841995 5.709858 4.819751 6.491903 36 H 5.974146 5.788545 4.302596 6.341006 6.424102 37 H 6.864554 4.693790 5.912119 5.331242 7.509909 38 H 3.744710 5.587988 5.046299 5.588224 3.223239 39 H 4.671411 7.182132 3.363702 7.315516 4.221522 40 H 4.585878 8.498537 2.156133 9.954779 5.815712 41 H 5.639072 9.353117 2.136565 9.739184 5.283304 42 H 1.077135 6.816054 4.893451 8.224475 3.142609 43 H 7.505029 1.076257 9.765650 2.938771 8.437280 44 H 3.126886 8.501778 5.732299 8.719283 1.077002 45 H 9.007671 2.723254 11.278549 2.156183 9.526619 46 H 7.524623 4.024160 8.780423 2.138874 7.309427 47 H 10.823532 5.059514 13.114783 3.397059 10.978025 48 H 9.645328 5.881635 11.057964 3.397750 9.138324 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060043 7.489736 8.366107 33 H 5.697484 4.984101 6.802436 6.215288 7.030208 34 H 6.919439 6.431210 8.153811 7.742813 8.521806 35 H 6.168263 4.571782 7.093150 5.752121 6.919110 36 H 7.648416 6.265819 8.688127 7.493885 8.624605 37 H 6.513112 5.466371 7.587190 6.705892 7.675105 38 H 6.888434 5.279145 7.749997 6.355862 7.521731 39 H 8.694030 6.916209 9.573257 7.985597 9.262335 40 H 11.120171 10.203264 12.349185 11.527128 12.540354 41 H 11.113084 9.382162 12.035770 10.451007 11.738710 42 H 9.184600 8.609267 10.342365 9.833612 10.642275 43 H 2.912382 4.307191 4.245363 5.305696 5.284011 44 H 9.821003 8.469909 10.594113 9.349961 10.381474 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347425 3.321928 0.000000 34 H 9.890964 2.564457 1.773120 0.000000 35 H 8.154584 3.051489 4.236476 4.682865 0.000000 36 H 9.893356 2.504638 4.716478 4.516012 1.771004 37 H 8.972754 2.479602 4.892107 4.822744 1.768409 38 H 8.692930 4.021730 2.539360 3.480366 3.449259 39 H 10.407871 4.271540 4.487458 4.651992 3.446749 40 H 13.893071 4.515336 6.118425 4.701976 6.465975 41 H 12.875877 5.759312 6.552775 6.205848 5.491414 42 H 11.941649 4.685883 3.632954 2.541506 6.705535 43 H 6.617418 5.156685 4.593960 5.158957 5.900071 44 H 11.403764 6.843408 4.766235 5.174156 7.101241 45 H 4.570839 6.836191 5.865046 6.895709 6.652777 46 H 4.586158 5.541063 4.534945 5.966338 3.686395 47 H 2.666694 8.938641 7.669729 8.971539 8.119372 48 H 2.667234 8.011644 6.727946 8.300439 5.950363 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930610 4.789796 0.000000 39 H 3.049342 4.601047 2.388795 0.000000 40 H 4.991467 6.190292 5.969474 4.938538 0.000000 41 H 4.431847 6.197462 4.713951 2.494736 4.285381 42 H 6.209063 6.989453 4.556530 5.338199 4.226672 43 H 6.830714 5.667188 6.563014 8.233767 9.336173 44 H 7.100965 8.264490 3.740774 4.579045 6.583821 45 H 7.983027 6.760857 7.385012 9.195121 11.159212 46 H 5.409498 4.816121 4.412987 5.909720 9.447315 47 H 9.682688 8.515722 8.761895 10.623760 13.249889 48 H 7.714789 7.085911 6.473745 7.966032 11.864700 41 42 43 44 45 41 H 0.000000 42 H 6.128461 0.000000 43 H 10.391951 7.462601 0.000000 44 H 5.479780 4.155135 9.288936 0.000000 45 H 11.553207 9.164775 2.250789 10.217512 0.000000 46 H 8.368597 8.082402 4.773563 7.752283 4.281213 47 H 13.082175 11.134980 4.694806 11.497471 2.449593 48 H 10.391729 10.284588 6.323475 9.390790 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1211822402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0813596644 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3458 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000625 -0.000003321 -0.000002092 2 9 0.000000379 -0.000003600 -0.000000938 3 9 0.000000190 -0.000000253 -0.000000799 4 8 -0.000000236 0.000001433 0.000000595 5 7 -0.000000542 -0.000001784 0.000003067 6 7 0.000000313 0.000000157 -0.000001391 7 7 -0.000001005 -0.000000214 0.000004010 8 7 -0.000001142 -0.000002326 0.000005187 9 7 -0.000000340 0.000005373 0.000000711 10 6 -0.000000006 -0.000000368 0.000000008 11 6 0.000000525 -0.000000677 -0.000001954 12 6 -0.000000294 -0.000001987 0.000001340 13 6 0.000000095 -0.000000337 -0.000000271 14 6 0.000000736 0.000001064 -0.000003244 15 6 0.000000481 -0.000001061 -0.000001794 16 6 0.000000282 -0.000001974 -0.000000716 17 6 -0.000000092 0.000001364 0.000000006 18 6 0.000000365 -0.000000538 -0.000001288 19 6 0.000000244 -0.000001971 -0.000000901 20 6 0.000000008 0.000001394 -0.000000148 21 6 -0.000000870 -0.000003160 0.000003619 22 6 0.000000513 -0.000002578 -0.000001667 23 6 0.000000183 -0.000000258 -0.000000627 24 6 0.000000178 0.000000637 -0.000000878 25 6 -0.000001232 -0.000000730 0.000005291 26 6 0.000000246 0.000000009 -0.000000904 27 6 0.000000019 0.000002543 -0.000000459 28 6 0.000000083 0.000001192 -0.000000598 29 6 -0.000000051 0.000003795 0.000000045 30 6 -0.000000039 0.000003120 -0.000000074 31 6 -0.000000495 0.000004241 0.000000489 32 1 0.000000713 -0.000001955 -0.000002529 33 1 -0.000000348 -0.000001692 0.000001656 34 1 -0.000000028 -0.000003325 0.000000786 35 1 0.000000562 0.000002290 -0.000002706 36 1 0.000000761 0.000001330 -0.000003386 37 1 0.000001096 0.000000742 -0.000004627 38 1 -0.000000496 0.000001466 0.000001957 39 1 -0.000000200 0.000002600 0.000000378 40 1 0.000000440 -0.000003263 -0.000001235 41 1 -0.000000124 0.000002684 0.000000059 42 1 -0.000000558 -0.000004477 0.000003116 43 1 0.000000550 -0.000003452 -0.000001643 44 1 -0.000001568 0.000000358 0.000006366 45 1 0.000000358 -0.000001485 -0.000001257 46 1 -0.000000037 0.000003094 -0.000000404 47 1 0.000000074 0.000000645 -0.000000517 48 1 -0.000000315 0.000005254 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006366 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000026 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 1.18D-11 DEPred=-1.18D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.09270392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00940 D103 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.228525D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573192 2.602388 2 9 0 -3.555962 -0.942245 1.735050 3 9 0 -6.925348 -0.954846 -1.503786 4 8 0 -0.782273 0.312664 -1.216047 5 7 0 -2.180263 1.986193 0.808028 6 7 0 1.562380 -1.045282 0.237842 7 7 0 -1.971429 2.726858 -0.301254 8 7 0 -3.793147 3.458442 0.801923 9 7 0 8.655564 0.780455 -1.744283 10 6 0 -1.502346 -0.185910 -0.116575 11 6 0 -0.864625 -1.548219 0.272388 12 6 0 -1.373788 0.812788 1.053163 13 6 0 -2.968285 -0.396087 -0.486351 14 6 0 -0.773476 -2.475666 -0.936038 15 6 0 0.490708 -1.367178 0.889009 16 6 0 -3.929218 -0.766689 0.446887 17 6 0 -3.407853 -0.222490 -1.795840 18 6 0 2.654871 -0.936553 1.066532 19 6 0 -5.260996 -0.960844 0.140637 20 6 0 -4.735432 -0.407302 -2.156515 21 6 0 -3.275389 2.425753 1.441460 22 6 0 2.395058 -1.185998 2.386775 23 6 0 -5.638983 -0.773564 -1.176834 24 6 0 3.951073 -0.572955 0.484816 25 6 0 -2.963661 3.596881 -0.256591 26 6 0 5.120251 -0.544700 1.252209 27 6 0 4.025830 -0.245070 -0.872685 28 6 0 6.330425 -0.196273 0.684975 29 6 0 5.231496 0.104055 -1.451114 30 6 0 6.392590 0.130831 -0.673639 31 6 0 7.641055 0.489416 -1.264448 32 1 0 -1.520562 -1.988219 1.024419 33 1 0 -0.330037 1.111101 1.134355 34 1 0 -1.696938 0.379139 1.994453 35 1 0 -0.096418 -2.052527 -1.673592 36 1 0 -1.753608 -2.609452 -1.390735 37 1 0 -0.395715 -3.450322 -0.632506 38 1 0 -1.018350 1.250843 -1.305940 39 1 0 -2.679197 0.058478 -2.541337 40 1 0 -5.972368 -1.243621 0.900860 41 1 0 -5.069656 -0.271765 -3.174075 42 1 0 -3.644137 1.973925 2.347052 43 1 0 3.069482 -1.163994 3.225225 44 1 0 -3.084404 4.355382 -1.011595 45 1 0 5.089826 -0.802547 2.301310 46 1 0 3.122172 -0.267592 -1.463121 47 1 0 7.229048 -0.178214 1.284234 48 1 0 5.281133 0.356927 -2.500308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720031 4.673647 0.000000 4 O 4.523476 4.239944 6.279072 0.000000 5 N 4.942823 3.365660 6.042353 2.975224 0.000000 6 N 2.557727 5.333824 8.665044 3.074932 4.849983 7 N 5.855510 4.485488 6.288270 2.842407 1.350076 8 N 7.009359 4.504778 5.882524 4.799322 2.183792 9 N 9.330046 12.813854 15.679093 9.464176 11.197467 10 C 3.789018 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122480 6.343441 2.384346 3.809184 12 C 3.545657 2.882186 6.362573 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411107 2.823412 14 C 3.953873 4.150702 6.362449 2.802368 4.992895 15 C 1.743993 4.155947 7.803420 2.978860 4.287860 16 C 5.207840 1.352592 3.580129 3.719357 3.281406 17 C 6.196309 3.606545 3.604776 2.741573 3.628414 18 C 2.534032 6.246711 9.919046 4.310994 5.655775 19 C 6.517452 2.334446 2.339707 4.849885 4.315247 20 C 7.349437 4.101414 2.349807 4.126779 4.587617 21 C 5.786429 3.392393 5.781447 4.212258 1.339309 22 C 1.710950 5.991561 10.102468 5.032071 5.786951 23 C 7.459576 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619386 11.063314 5.107036 6.651840 25 C 6.974171 4.992106 6.161873 4.057721 2.083613 26 C 4.695260 8.698727 12.363664 6.455009 7.739523 27 C 4.961883 8.047976 10.992287 4.852506 6.805801 28 C 6.066075 9.969944 13.456658 7.379930 8.786929 29 C 6.276552 9.405627 12.202988 6.021975 7.973728 30 C 6.749781 10.292083 13.387879 7.197633 8.895590 31 C 8.172931 11.679891 14.639785 8.425321 10.148586 32 H 2.789927 2.396229 6.055691 3.295273 4.034598 33 H 3.242050 3.870873 7.397706 2.523175 2.072586 34 H 3.183088 2.295499 6.430666 3.338914 2.055196 35 H 4.383783 4.981969 6.918672 2.504769 5.178041 36 H 4.821767 3.974745 5.431150 3.084277 5.112392 37 H 3.909437 4.677920 7.044333 3.827533 5.900461 38 H 5.133303 4.527332 6.308473 0.971594 2.521833 39 H 6.389701 4.478577 4.486996 2.327945 3.896571 40 H 6.934932 2.574047 2.602669 5.817251 4.982005 41 H 8.297133 5.180765 2.588447 4.749430 5.413328 42 H 5.647109 2.981001 5.845768 4.862688 2.124069 43 H 2.443400 6.794579 11.059110 6.061471 6.582275 44 H 7.928056 5.985923 6.572186 4.656735 3.121146 45 H 4.425355 8.665438 12.604220 6.935203 7.928503 46 H 4.888331 7.435115 10.071079 3.955051 6.193019 47 H 6.764523 10.821434 14.447254 8.406760 9.666776 48 H 7.096621 9.885361 12.317142 6.198078 8.322982 6 7 8 9 10 6 N 0.000000 7 N 5.196872 0.000000 8 N 7.020213 2.251859 0.000000 9 N 7.587845 10.899717 12.985576 0.000000 10 C 3.202606 2.956073 4.401444 10.332785 0.000000 11 C 2.478809 4.453130 5.824371 10.006183 1.553662 12 C 3.569070 2.419770 3.593870 10.412236 1.543442 13 C 4.633880 3.283408 4.146979 11.750767 1.526396 14 C 2.979970 5.376272 6.881319 10.008116 2.538849 15 C 1.294650 4.923411 6.453340 8.843723 2.525640 16 C 5.502633 4.074006 4.242204 12.867464 2.558222 17 C 5.432869 3.604963 4.521735 12.105148 2.540123 18 C 1.375531 6.057564 7.807876 6.845226 4.386988 19 C 6.824591 4.961418 4.703400 14.151173 3.846314 20 C 6.767748 4.572162 4.958249 13.449888 3.829258 21 C 6.074602 2.197277 1.320427 12.458074 3.520218 22 C 2.308910 6.449973 7.897876 7.754129 4.738850 23 C 7.344030 5.144953 5.023192 14.389964 4.310597 24 C 2.447435 6.825152 8.736455 5.378926 5.500114 25 C 6.502246 1.320401 1.351911 12.047900 4.057654 26 C 3.733358 7.962931 9.781439 4.820108 6.772082 27 C 2.818190 6.717590 8.812304 4.821393 5.579958 28 C 4.863640 8.856531 10.763704 3.501652 7.873684 29 C 4.199519 7.751349 9.887986 3.502529 6.870932 30 C 5.054203 8.765549 10.816631 2.586377 7.920901 31 C 6.446896 9.916338 11.992747 1.159385 9.239885 32 H 3.318489 4.918602 5.905951 10.903432 2.133194 33 H 3.005823 2.714004 4.196862 9.441235 2.149738 34 H 3.967092 3.295058 3.911307 11.014242 2.193988 35 H 2.723919 5.314273 7.082708 9.199346 2.808059 36 H 4.011817 5.450745 6.766594 10.952960 2.749577 37 H 3.221158 6.383585 7.831420 10.052919 3.485283 38 H 3.783599 2.023950 4.125054 9.695258 1.926941 39 H 5.189711 3.555159 4.896736 11.385665 2.706321 40 H 7.566463 5.763445 5.183454 15.002335 4.704787 41 H 7.498228 5.181105 5.599328 13.839550 4.699082 42 H 6.377476 3.221550 2.147887 13.017145 3.914283 43 H 3.348119 7.279119 8.621774 7.725362 5.746815 44 H 7.233317 2.096517 2.143750 12.294056 4.891554 45 H 4.093860 8.312122 9.965510 5.620250 7.048627 46 H 2.435370 6.021748 8.175291 5.638784 4.817263 47 H 5.827337 9.777628 11.616655 3.482228 8.843052 48 H 4.826259 7.940534 10.142321 3.483925 7.210579 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889888 3.056805 0.000000 15 C 1.499975 2.873246 3.846981 2.481472 0.000000 16 C 3.167486 3.064725 1.389845 3.846010 4.482388 17 C 3.535976 3.650485 1.392163 3.571554 4.870061 18 C 3.659461 4.392091 5.858620 4.258253 2.213720 19 C 4.437392 4.369081 2.443070 4.857134 5.814401 20 C 4.710033 4.805342 2.431540 4.633011 6.124469 21 C 4.792803 2.523592 3.431261 5.994662 5.373547 22 C 3.902226 4.469661 6.135492 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160261 6.495628 24 C 4.918050 5.531495 6.989418 5.287769 3.573274 25 C 5.581919 3.463282 3.999575 6.491101 6.155237 26 C 6.147019 6.637389 8.274605 6.576707 4.716042 27 C 5.189021 5.829565 7.006405 5.292723 4.106066 28 C 7.332581 7.778732 9.374324 7.634706 5.959442 29 C 6.546997 7.099541 8.271476 6.555910 5.487784 30 C 7.508752 7.985207 9.377564 7.629888 6.286344 31 C 8.880339 9.313608 10.674627 8.927705 7.694920 32 H 1.090598 2.804998 2.629299 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165101 2.622152 34 H 2.715319 1.085590 2.893386 4.194099 3.009555 35 H 2.152047 4.156548 3.521499 1.086941 2.716862 36 H 2.163905 4.222396 2.681853 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727681 38 H 3.217064 2.425612 2.680737 3.752821 3.734848 39 H 3.713650 3.897885 2.124422 3.553962 4.883448 40 H 5.155268 5.039738 3.415726 5.649832 6.464267 41 H 5.584776 5.718849 3.413953 5.321950 6.973251 42 H 4.943219 2.859523 3.755250 6.230428 5.512332 43 H 4.933971 5.326178 7.128822 5.814200 3.485580 44 H 6.436500 4.442905 4.781822 7.211748 7.010093 45 H 6.334670 6.778310 8.536359 6.903482 4.844099 46 H 4.532830 5.264272 6.169624 4.508823 3.696784 47 H 8.270930 8.662809 10.352200 8.616744 6.853836 48 H 7.006266 7.557971 8.525019 6.865043 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615364 6.742379 0.000000 19 C 1.380260 2.780153 7.969870 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407103 4.184597 6.827419 4.135677 4.806595 22 C 6.628382 7.217783 1.368491 7.981917 8.490686 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882763 7.712198 1.466539 9.226653 9.080718 25 C 4.524149 4.141762 7.339658 5.119414 4.773088 26 C 9.087943 9.062173 2.503222 10.448878 10.429419 27 C 8.080603 7.490819 2.473507 9.369327 8.856312 28 C 10.278246 10.049338 3.768726 11.629356 11.426802 29 C 9.395705 8.652388 3.749720 10.665837 10.004936 30 C 10.421173 9.870808 4.258878 11.732897 11.239279 31 C 11.763405 11.084565 5.685850 13.059114 12.440954 32 H 2.761757 3.825379 4.306044 3.978369 4.790932 33 H 4.117379 4.453926 3.620382 5.440109 5.704637 34 H 2.948042 4.201846 4.640078 4.234937 5.203986 35 H 4.565103 3.785443 4.040206 5.581762 4.945749 36 H 3.392036 2.932272 5.317090 4.167107 3.785123 37 H 4.566467 4.565656 4.302539 5.519620 5.515044 38 H 3.951707 2.849639 4.889363 4.998419 4.158080 39 H 3.342594 1.079652 6.516064 3.859752 2.143161 40 H 2.146629 3.858968 8.634291 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347068 4.695064 7.056070 4.011904 5.209922 43 H 7.540478 8.249448 2.209884 8.885540 9.510646 44 H 5.392261 4.655811 8.078519 5.858963 5.169129 45 H 9.207786 9.451648 2.733430 10.575116 10.796487 46 H 7.322522 6.538651 2.658011 8.563302 7.889376 47 H 11.205104 11.073955 4.641720 12.566683 12.451507 48 H 9.735452 8.736732 4.614400 10.947493 10.051558 21 22 23 24 25 21 C 0.000000 22 C 6.789133 0.000000 23 C 4.762107 8.798592 0.000000 24 C 7.882205 2.532677 9.735013 0.000000 25 C 2.086167 7.653704 5.206244 8.108684 0.000000 26 C 8.907647 3.020791 11.032395 1.398810 9.207541 27 C 8.111495 3.764151 9.684029 1.398536 7.999572 28 C 9.985938 4.400317 12.127091 2.417286 10.082391 29 C 9.280321 4.943582 10.909297 2.417778 8.988177 30 C 10.159238 5.203886 12.076004 2.792550 9.986334 31 C 11.412278 6.607490 13.340248 4.219541 11.096492 32 H 4.768280 4.222754 4.825173 5.677405 5.909049 33 H 3.240018 3.777745 6.089208 4.646057 3.879408 34 H 2.643092 4.398636 5.188978 5.923303 4.126215 35 H 6.313826 4.841993 5.709864 4.819755 6.491901 36 H 5.974147 5.788544 4.302601 6.341009 6.424101 37 H 6.864555 4.693787 5.912121 5.331249 7.509908 38 H 3.744709 5.587995 5.046300 5.588220 3.223238 39 H 4.671414 7.182136 3.363702 7.315517 4.221525 40 H 4.585876 8.498534 2.156133 9.954776 5.815709 41 H 5.639075 9.353119 2.136565 9.739186 5.283308 42 H 1.077135 6.816052 4.893452 8.224459 3.142609 43 H 7.505031 1.076257 9.765649 2.938771 8.437286 44 H 3.126887 8.501783 5.732299 8.719271 1.077002 45 H 9.007668 2.723254 11.278549 2.156183 9.526620 46 H 7.524592 4.024160 8.780421 2.138874 7.309393 47 H 10.823518 5.059514 13.114782 3.397059 10.978015 48 H 9.645291 5.881634 11.057962 3.397750 9.138282 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447309 1.426991 32 H 6.799708 6.115557 8.060043 7.489737 8.366107 33 H 5.697474 4.984074 6.802421 6.215259 7.030184 34 H 6.919427 6.431189 8.153797 7.742790 8.521786 35 H 6.168264 4.571792 7.093153 5.752131 6.919117 36 H 7.648418 6.265827 8.688130 7.493894 8.624612 37 H 6.513116 5.466387 7.587197 6.705910 7.675118 38 H 6.888434 5.279130 7.749993 6.355846 7.521719 39 H 8.694033 6.916208 9.573259 7.985596 9.262335 40 H 11.120167 10.203260 12.349181 11.527124 12.540349 41 H 11.113086 9.382163 12.035773 10.451008 11.738712 42 H 9.184587 8.609241 10.342348 9.833582 10.642249 43 H 2.912382 4.307190 4.245363 5.305695 5.284010 44 H 9.820997 8.469881 10.594099 9.349928 10.381448 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347399 3.321930 0.000000 34 H 9.890941 2.564460 1.773120 0.000000 35 H 8.154592 3.051489 4.236471 4.682864 0.000000 36 H 9.893363 2.504638 4.716476 4.516014 1.771004 37 H 8.972768 2.479602 4.892105 4.822744 1.768409 38 H 8.692916 4.021730 2.539358 3.480365 3.449258 39 H 10.407871 4.271536 4.487458 4.651994 3.446748 40 H 13.893065 4.515337 6.118425 4.701977 6.465982 41 H 12.875879 5.759309 6.552776 6.205851 5.491417 42 H 11.941619 4.685885 3.632954 2.541506 6.705535 43 H 6.617417 5.156685 4.593966 5.158955 5.900069 44 H 11.403733 6.843408 4.766235 5.174156 7.101239 45 H 4.570839 6.836191 5.865045 6.895702 6.652775 46 H 4.586158 5.541064 4.534912 5.966314 3.686408 47 H 2.666694 8.938641 7.669717 8.971526 8.119374 48 H 2.667234 8.011646 6.727911 8.300413 5.950376 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930607 4.789795 0.000000 39 H 3.049336 4.601043 2.388798 0.000000 40 H 4.991476 6.190298 5.969473 4.938538 0.000000 41 H 4.431845 6.197460 4.713952 2.494737 4.285381 42 H 6.209066 6.989454 4.556529 5.338201 4.226670 43 H 6.830713 5.667184 6.563022 8.233771 9.336169 44 H 7.100963 8.264488 3.740773 4.579049 6.583818 45 H 7.983026 6.760855 7.385017 9.195125 11.159209 46 H 5.409508 4.816141 4.412966 5.909717 9.447311 47 H 9.682690 8.515726 8.761893 10.623763 13.249885 48 H 7.714800 7.085932 6.473723 7.966029 11.864695 41 42 43 44 45 41 H 0.000000 42 H 6.128464 0.000000 43 H 10.391953 7.462600 0.000000 44 H 5.479784 4.155135 9.288943 0.000000 45 H 11.553209 9.164769 2.250790 10.217515 0.000000 46 H 8.368597 8.082373 4.773563 7.752248 4.281213 47 H 13.082178 11.134964 4.694806 11.497461 2.449593 48 H 10.391730 10.284553 6.323474 9.390747 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897522 0.0621768 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1215402793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0817177030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1850. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2330 2222. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000653 -0.000003382 -0.000002075 2 9 0.000000418 -0.000003625 -0.000000983 3 9 0.000000184 -0.000000253 -0.000000807 4 8 -0.000000201 0.000001384 0.000000599 5 7 -0.000000773 -0.000001848 0.000003111 6 7 0.000000333 0.000000197 -0.000001381 7 7 -0.000000896 -0.000000179 0.000004042 8 7 -0.000001185 -0.000002518 0.000005136 9 7 -0.000000430 0.000005298 0.000000746 10 6 -0.000000008 -0.000000367 -0.000000036 11 6 0.000000511 -0.000000677 -0.000001957 12 6 -0.000000266 -0.000001989 0.000001282 13 6 0.000000081 -0.000000349 -0.000000225 14 6 0.000000741 0.000001060 -0.000003251 15 6 0.000000484 -0.000001063 -0.000001805 16 6 0.000000288 -0.000001919 -0.000000721 17 6 -0.000000043 0.000001344 0.000000043 18 6 0.000000383 -0.000000621 -0.000001321 19 6 0.000000257 -0.000001986 -0.000000931 20 6 -0.000000029 0.000001406 -0.000000165 21 6 -0.000000741 -0.000003026 0.000003654 22 6 0.000000466 -0.000002447 -0.000001650 23 6 0.000000189 -0.000000286 -0.000000550 24 6 0.000000148 0.000000656 -0.000000896 25 6 -0.000001266 -0.000000629 0.000005330 26 6 0.000000214 -0.000000004 -0.000000907 27 6 -0.000000018 0.000002552 -0.000000378 28 6 0.000000058 0.000001175 -0.000000457 29 6 -0.000000188 0.000003766 -0.000000032 30 6 -0.000000146 0.000003057 -0.000000022 31 6 -0.000000121 0.000004411 0.000000323 32 1 0.000000694 -0.000001945 -0.000002531 33 1 -0.000000319 -0.000001699 0.000001687 34 1 -0.000000068 -0.000003320 0.000000799 35 1 0.000000557 0.000002285 -0.000002694 36 1 0.000000752 0.000001333 -0.000003389 37 1 0.000001098 0.000000734 -0.000004624 38 1 -0.000000517 0.000001496 0.000001925 39 1 -0.000000189 0.000002630 0.000000366 40 1 0.000000447 -0.000003269 -0.000001252 41 1 -0.000000121 0.000002696 0.000000054 42 1 -0.000000555 -0.000004470 0.000003078 43 1 0.000000531 -0.000003446 -0.000001647 44 1 -0.000001559 0.000000357 0.000006369 45 1 0.000000369 -0.000001479 -0.000001261 46 1 -0.000000040 0.000003069 -0.000000410 47 1 0.000000109 0.000000652 -0.000000519 48 1 -0.000000287 0.000005239 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006369 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000029 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= -1.96D-11 DEPred=-2.23D-12 R= 8.77D+00 Trust test= 8.77D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.57755706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 -0.00000 0.00000 0.00000 0.00000 1.88989 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 -0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 -0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 -0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A58 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A59 2.25091 0.00000 0.00000 0.00000 0.00000 2.25091 A60 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A61 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A62 2.13212 0.00000 0.00000 0.00000 0.00000 2.13212 A63 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 -0.00000 0.00000 0.00000 0.00000 2.08334 A65 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A66 2.00433 0.00000 0.00000 0.00000 0.00000 2.00433 A67 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A68 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A70 2.09924 -0.00000 0.00000 0.00000 0.00000 2.09924 A71 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A73 2.07280 -0.00000 0.00000 0.00000 0.00000 2.07280 A74 2.10196 0.00000 0.00000 -0.00000 -0.00000 2.10196 A75 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 0.00000 0.00000 -0.00000 -0.00000 2.10048 A77 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 -0.00000 0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D5 -2.88294 0.00000 0.00000 0.00001 0.00001 -2.88293 D6 -0.80604 -0.00000 0.00000 0.00001 0.00001 -0.80604 D7 1.31713 0.00000 0.00000 0.00001 0.00001 1.31714 D8 3.02620 -0.00000 0.00000 -0.00001 -0.00001 3.02620 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01321 -0.00000 0.00000 -0.00001 -0.00001 -1.01322 D11 1.06159 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0.00000 -0.00000 -0.00000 -3.13887 D102 0.00940 -0.00000 0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 0.00000 0.00000 -0.00000 -0.00000 -3.13205 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.811041D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573159 2.602393 2 9 0 -3.555966 -0.942270 1.735042 3 9 0 -6.925339 -0.954859 -1.503809 4 8 0 -0.782271 0.312684 -1.216031 5 7 0 -2.180283 1.986194 0.808046 6 7 0 1.562386 -1.045277 0.237842 7 7 0 -1.971439 2.726872 -0.301226 8 7 0 -3.793181 3.458426 0.801930 9 7 0 8.655580 0.780401 -1.744303 10 6 0 -1.502348 -0.185901 -0.116566 11 6 0 -0.864621 -1.548208 0.272391 12 6 0 -1.373803 0.812791 1.053179 13 6 0 -2.968284 -0.396083 -0.486351 14 6 0 -0.773469 -2.475650 -0.936039 15 6 0 0.490711 -1.367163 0.889011 16 6 0 -3.929218 -0.766703 0.446879 17 6 0 -3.407848 -0.222474 -1.795839 18 6 0 2.654876 -0.936540 1.066531 19 6 0 -5.260993 -0.960865 0.140621 20 6 0 -4.735424 -0.407291 -2.156522 21 6 0 -3.275422 2.425738 1.441466 22 6 0 2.395061 -1.185968 2.386777 23 6 0 -5.638976 -0.773571 -1.176849 24 6 0 3.951079 -0.572953 0.484812 25 6 0 -2.963681 3.596884 -0.256570 26 6 0 5.120254 -0.544679 1.252209 27 6 0 4.025841 -0.245101 -0.872696 28 6 0 6.330431 -0.196266 0.684971 29 6 0 5.231510 0.104010 -1.451129 30 6 0 6.392601 0.130805 -0.673651 31 6 0 7.641069 0.489376 -1.264464 32 1 0 -1.520555 -1.988214 1.024421 33 1 0 -0.330055 1.111109 1.134380 34 1 0 -1.696957 0.379134 1.994464 35 1 0 -0.096415 -2.052503 -1.673592 36 1 0 -1.753601 -2.609440 -1.390735 37 1 0 -0.395702 -3.450304 -0.632512 38 1 0 -1.018349 1.250864 -1.305917 39 1 0 -2.679191 0.058509 -2.541330 40 1 0 -5.972366 -1.243656 0.900838 41 1 0 -5.069645 -0.271743 -3.174082 42 1 0 -3.644179 1.973898 2.347049 43 1 0 3.069484 -1.163958 3.225227 44 1 0 -3.084420 4.355390 -1.011568 45 1 0 5.089826 -0.802500 2.301316 46 1 0 3.122186 -0.267638 -1.463136 47 1 0 7.229051 -0.178192 1.284232 48 1 0 5.281150 0.356857 -2.500329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523462 4.239944 6.279073 0.000000 5 N 4.942808 3.365669 6.042352 2.975225 0.000000 6 N 2.557727 5.333830 8.665044 3.074934 4.850001 7 N 5.855490 4.485501 6.288280 2.842409 1.350076 8 N 7.009348 4.504786 5.882510 4.799316 2.183792 9 N 9.330047 12.813871 15.679094 9.464188 11.197515 10 C 3.789009 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122474 6.343441 2.384345 3.809185 12 C 3.545643 2.882189 6.362572 2.397776 1.444774 13 C 4.969486 2.361838 4.123801 2.411107 2.823412 14 C 3.953880 4.150688 6.362442 2.802370 4.992896 15 C 1.743993 4.155948 7.803421 2.978855 4.287863 16 C 5.207840 1.352592 3.580129 3.719357 3.281411 17 C 6.196307 3.606545 3.604776 2.741573 3.628409 18 C 2.534032 6.246719 9.919047 4.310989 5.655789 19 C 6.517454 2.334446 2.339708 4.849885 4.315251 20 C 7.349437 4.101414 2.349807 4.126779 4.587612 21 C 5.786420 3.392399 5.781433 4.212254 1.339309 22 C 1.710950 5.991567 10.102471 5.032059 5.786948 23 C 7.459578 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619396 11.063314 5.107037 6.651865 25 C 6.974154 4.992118 6.161874 4.057718 2.083613 26 C 4.695260 8.698736 12.363664 6.455005 7.739537 27 C 4.961883 8.047990 10.992288 4.852520 6.805847 28 C 6.066075 9.969956 13.456658 7.379930 8.786952 29 C 6.276552 9.405643 12.202989 6.021991 7.973779 30 C 6.749781 10.292098 13.387880 7.197642 8.895630 31 C 8.172932 11.679907 14.639785 8.425332 10.148631 32 H 2.789929 2.396222 6.055696 3.295273 4.034598 33 H 3.242027 3.870874 7.397705 2.523176 2.072585 34 H 3.183080 2.295501 6.430663 3.338914 2.055196 35 H 4.383789 4.981958 6.918660 2.504770 5.178041 36 H 4.821773 3.974726 5.431141 3.084285 5.112391 37 H 3.909450 4.677907 7.044329 3.827534 5.900462 38 H 5.133283 4.527336 6.308479 0.971594 2.521832 39 H 6.389697 4.478577 4.486996 2.327945 3.896563 40 H 6.934936 2.574047 2.602669 5.817251 4.982011 41 H 8.297133 5.180765 2.588447 4.749431 5.413321 42 H 5.647106 2.981002 5.845745 4.862683 2.124069 43 H 2.443400 6.794585 11.059113 6.061457 6.582269 44 H 7.928037 5.985936 6.572192 4.656734 3.121146 45 H 4.425355 8.665444 12.604220 6.935192 7.928502 46 H 4.888332 7.435131 10.071081 3.955075 6.193077 47 H 6.764523 10.821444 14.447254 8.406757 9.666793 48 H 7.096622 9.885380 12.317143 6.198101 8.323045 6 7 8 9 10 6 N 0.000000 7 N 5.196885 0.000000 8 N 7.020230 2.251859 0.000000 9 N 7.587846 10.899759 12.985637 0.000000 10 C 3.202612 2.956077 4.401439 10.332801 0.000000 11 C 2.478809 4.453133 5.824368 10.006183 1.553662 12 C 3.569089 2.419770 3.593870 10.412275 1.543442 13 C 4.633883 3.283416 4.146971 11.750777 1.526396 14 C 2.979963 5.376277 6.881312 10.008103 2.538849 15 C 1.294650 4.923411 6.453343 8.843724 2.525640 16 C 5.502636 4.074018 4.242202 12.867476 2.558221 17 C 5.432871 3.604966 4.521715 12.105152 2.540123 18 C 1.375531 6.057569 7.807892 6.845226 4.386991 19 C 6.824594 4.961431 4.703396 14.151182 3.846313 20 C 6.767748 4.572167 4.958228 13.449889 3.829258 21 C 6.074622 2.197278 1.320427 12.458132 3.520214 22 C 2.308910 6.449961 7.897878 7.754130 4.738846 23 C 7.344030 5.144962 5.023178 14.389967 4.310597 24 C 2.447435 6.825169 8.736484 5.378926 5.500121 25 C 6.502259 1.320401 1.351911 12.047952 4.057653 26 C 3.733359 7.962935 9.781459 4.820109 6.772085 27 C 2.818189 6.717632 8.812355 4.821393 5.579975 28 C 4.863641 8.856544 10.763734 3.501652 7.873690 29 C 4.199519 7.751397 9.888045 3.502529 6.870950 30 C 5.054203 8.765582 10.816680 2.586377 7.920913 31 C 6.446896 9.916377 11.992803 1.159385 9.239899 32 H 3.318488 4.918605 5.905948 10.903430 2.133194 33 H 3.005846 2.714000 4.196864 9.441282 2.149738 34 H 3.967113 3.295058 3.911308 11.014283 2.193989 35 H 2.723914 5.314276 7.082700 9.199335 2.808058 36 H 4.011812 5.450752 6.766584 10.952949 2.749577 37 H 3.221146 6.383589 7.831414 10.052892 3.485283 38 H 3.783602 2.023952 4.125050 9.695278 1.926942 39 H 5.189712 3.555157 4.896713 11.385667 2.706322 40 H 7.566465 5.763459 5.183455 15.002345 4.704786 41 H 7.498227 5.181107 5.599303 13.839547 4.699082 42 H 6.377498 3.221550 2.147886 13.017206 3.914277 43 H 3.348119 7.279103 8.621773 7.725363 5.746810 44 H 7.233328 2.096517 2.143750 12.294106 4.891554 45 H 4.093861 8.312109 9.965514 5.620250 7.048625 46 H 2.435369 6.021805 8.175352 5.638785 4.817286 47 H 5.827338 9.777633 11.616678 3.482228 8.843056 48 H 4.826259 7.940597 10.142393 3.483926 7.210601 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889888 3.056800 0.000000 15 C 1.499975 2.873250 3.846981 2.481472 0.000000 16 C 3.167483 3.064726 1.389845 3.845999 4.482389 17 C 3.535979 3.650482 1.392163 3.571556 4.870062 18 C 3.659461 4.392106 5.858623 4.258250 2.213720 19 C 4.437389 4.369081 2.443070 4.857123 5.814402 20 C 4.710035 4.805338 2.431539 4.633010 6.124469 21 C 4.792801 2.523592 3.431251 5.994656 5.373552 22 C 3.902226 4.469660 6.135491 4.769063 2.429543 23 C 5.049240 5.067669 2.784220 5.160254 6.495629 24 C 4.918050 5.531519 6.989422 5.287762 3.573275 25 C 5.581919 3.463282 3.999576 6.491099 6.155237 26 C 6.147019 6.637403 8.274607 6.576705 4.716043 27 C 5.189021 5.829605 7.006415 5.292706 4.106066 28 C 7.332581 7.778753 9.374327 7.634701 5.959443 29 C 6.546996 7.099583 8.271487 6.555893 5.487784 30 C 7.508752 7.985241 9.377572 7.629876 6.286344 31 C 8.880339 9.313645 10.674636 8.927692 7.694920 32 H 1.090598 2.804995 2.629302 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165104 2.622155 34 H 2.715321 1.085590 2.893385 4.194100 3.009564 35 H 2.152047 4.156551 3.521491 1.086941 2.716863 36 H 2.163905 4.222395 2.681848 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727680 38 H 3.217063 2.425610 2.680741 3.752823 3.734841 39 H 3.713655 3.897881 2.124422 3.553969 4.883448 40 H 5.155265 5.039739 3.415726 5.649819 6.464268 41 H 5.584780 5.718845 3.413953 5.321951 6.973251 42 H 4.943215 2.859524 3.755236 6.230419 5.512339 43 H 4.933971 5.326174 7.128820 5.814203 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334671 6.778312 8.536357 6.903487 4.844100 46 H 4.532829 5.264321 6.169637 4.508799 3.696783 47 H 8.270931 8.662825 10.352202 8.616742 6.853836 48 H 7.006265 7.558022 8.525033 6.865021 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615369 6.742379 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407100 4.184580 6.827439 4.135670 4.806576 22 C 6.628385 7.217780 1.368491 7.981920 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882769 7.712199 1.466539 9.226658 9.080717 25 C 4.524156 4.141754 7.339666 5.119422 4.773081 26 C 9.087948 9.062171 2.503222 10.448882 10.429416 27 C 8.080613 7.490824 2.473507 9.369335 8.856314 28 C 10.278253 10.049337 3.768726 11.629361 11.426800 29 C 9.395717 8.652394 3.749720 10.665845 10.004938 30 C 10.421182 9.870811 4.258879 11.732904 11.239279 31 C 11.763416 11.084568 5.685850 13.059122 12.440955 32 H 2.761757 3.825386 4.306044 3.978370 4.790940 33 H 4.117379 4.453924 3.620398 5.440109 5.704635 34 H 2.948042 4.201842 4.640098 4.234936 5.203983 35 H 4.565091 3.785438 4.040204 5.581749 4.945741 36 H 3.392021 2.932277 5.317088 4.167091 3.785123 37 H 4.566458 4.565659 4.302532 5.519611 5.515046 38 H 3.951712 2.849641 4.889358 4.998425 4.158083 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634296 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347057 4.695042 7.056094 4.011888 5.209897 43 H 7.540481 8.249444 2.209884 8.885544 9.510645 44 H 5.392271 4.655806 8.078523 5.858975 5.169126 45 H 9.207788 9.451644 2.733431 10.575119 10.796483 46 H 7.322534 6.538659 2.658011 8.563311 7.889380 47 H 11.205109 11.073952 4.641720 12.566688 12.451504 48 H 9.735466 8.736740 4.614400 10.947502 10.051562 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762093 8.798593 0.000000 24 C 7.882236 2.532677 9.735015 0.000000 25 C 2.086167 7.653696 5.206245 8.108705 0.000000 26 C 8.907669 3.020791 11.032395 1.398810 9.207549 27 C 8.111546 3.764152 9.684032 1.398536 7.999618 28 C 9.985970 4.400317 12.127092 2.417286 10.082410 29 C 9.280378 4.943583 10.909300 2.417778 8.988230 30 C 10.159286 5.203887 12.076007 2.792551 9.986374 31 C 11.412332 6.607491 13.340251 4.219541 11.096538 32 H 4.768276 4.222755 4.825177 5.677405 5.909050 33 H 3.240021 3.777740 6.089207 4.646086 3.879407 34 H 2.643093 4.398644 5.188975 5.923330 4.126216 35 H 6.313820 4.841997 5.709852 4.819749 6.491898 36 H 5.974136 5.788546 4.302592 6.341004 6.424101 37 H 6.864550 4.693791 5.912117 5.331235 7.509907 38 H 3.744705 5.587978 5.046305 5.588223 3.223236 39 H 4.671395 7.182130 3.363702 7.315515 4.221512 40 H 4.585874 8.498539 2.156133 9.954782 5.815721 41 H 5.639053 9.353116 2.136565 9.739183 5.283297 42 H 1.077135 6.816066 4.893430 8.224495 3.142609 43 H 7.505035 1.076257 9.765651 2.938771 8.437274 44 H 3.126886 8.501771 5.732305 8.719287 1.077002 45 H 9.007676 2.723254 11.278549 2.156183 9.526612 46 H 7.524651 4.024160 8.780426 2.138874 7.309453 47 H 10.823545 5.059514 13.114782 3.397059 10.978026 48 H 9.645359 5.881635 11.057967 3.397750 9.138352 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115555 8.060043 7.489735 8.366106 33 H 5.697490 4.984124 6.802446 6.215312 7.030226 34 H 6.919447 6.431229 8.153823 7.742833 8.521823 35 H 6.168264 4.571776 7.093150 5.752114 6.919107 36 H 7.648417 6.265813 8.688126 7.493880 8.624602 37 H 6.513110 5.466357 7.587186 6.705878 7.675095 38 H 6.888427 5.279152 7.749992 6.355871 7.521733 39 H 8.694028 6.916211 9.573255 7.985599 9.262336 40 H 11.120173 10.203268 12.349187 11.527132 12.540357 41 H 11.113082 9.382162 12.035768 10.451007 11.738708 42 H 9.184617 8.609293 10.342386 9.833640 10.642301 43 H 2.912382 4.307191 4.245363 5.305696 5.284011 44 H 9.821001 8.469925 10.594114 9.349980 10.381485 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347444 3.321926 0.000000 34 H 9.890981 2.564458 1.773120 0.000000 35 H 8.154581 3.051489 4.236478 4.682867 0.000000 36 H 9.893353 2.504637 4.716479 4.516011 1.771004 37 H 8.972743 2.479603 4.892107 4.822745 1.768409 38 H 8.692934 4.021730 2.539356 3.480364 3.449259 39 H 10.407872 4.271545 4.487456 4.651991 3.446748 40 H 13.893075 4.515336 6.118426 4.701977 6.465967 41 H 12.875876 5.759317 6.552773 6.205846 5.491411 42 H 11.941677 4.685879 3.632959 2.541507 6.705527 43 H 6.617419 5.156686 4.593956 5.158960 5.900073 44 H 11.403777 6.843409 4.766234 5.174157 7.101236 45 H 4.570839 6.836192 5.865044 6.895712 6.652781 46 H 4.586158 5.541061 4.534975 5.966360 3.686384 47 H 2.666694 8.938641 7.669735 8.971548 8.119373 48 H 2.667234 8.011643 6.727974 8.300461 5.950354 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930615 4.789797 0.000000 39 H 3.049350 4.601052 2.388798 0.000000 40 H 4.991457 6.190286 5.969479 4.938538 0.000000 41 H 4.431850 6.197465 4.713955 2.494737 4.285381 42 H 6.209049 6.989446 4.556525 5.338180 4.226658 43 H 6.830715 5.667190 6.563003 8.233764 9.336176 44 H 7.100965 8.264488 3.740772 4.579037 6.583833 45 H 7.983030 6.760860 7.385000 9.195117 11.159213 46 H 5.409489 4.816101 4.413003 5.909725 9.447320 47 H 9.682689 8.515720 8.761888 10.623757 13.249891 48 H 7.714781 7.085892 6.473760 7.966036 11.864704 41 42 43 44 45 41 H 0.000000 42 H 6.128437 0.000000 43 H 10.391950 7.462614 0.000000 44 H 5.479776 4.155134 9.288928 0.000000 45 H 11.553204 9.164787 2.250788 10.217501 0.000000 46 H 8.368598 8.082430 4.773564 7.752307 4.281213 47 H 13.082173 11.134999 4.694805 11.497468 2.449593 48 H 10.391729 10.284620 6.323476 9.390817 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897528 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1210377692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0812151863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1294 810. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2807 2627. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000573 -0.000003335 -0.000002098 2 9 0.000000342 -0.000003614 -0.000000904 3 9 0.000000253 -0.000000245 -0.000000761 4 8 -0.000000246 0.000001495 0.000000640 5 7 -0.000000328 -0.000001817 0.000002720 6 7 0.000000373 0.000000205 -0.000001332 7 7 -0.000001221 -0.000000258 0.000003995 8 7 -0.000001096 -0.000002137 0.000005122 9 7 -0.000000415 0.000005366 0.000000741 10 6 0.000000081 -0.000000310 -0.000000060 11 6 0.000000526 -0.000000655 -0.000001924 12 6 -0.000000201 -0.000001887 0.000001431 13 6 0.000000121 -0.000000273 -0.000000350 14 6 0.000000746 0.000000993 -0.000003274 15 6 0.000000501 -0.000001102 -0.000001796 16 6 0.000000213 -0.000001974 -0.000000584 17 6 -0.000000142 0.000001330 -0.000000060 18 6 0.000000304 -0.000000532 -0.000001330 19 6 0.000000263 -0.000001968 -0.000000881 20 6 0.000000011 0.000001371 -0.000000094 21 6 -0.000000972 -0.000003232 0.000003822 22 6 0.000000593 -0.000002572 -0.000001697 23 6 0.000000143 -0.000000232 -0.000000784 24 6 0.000000213 0.000000646 -0.000000823 25 6 -0.000001100 -0.000000835 0.000005295 26 6 0.000000173 -0.000000032 -0.000000949 27 6 -0.000000006 0.000002571 -0.000000429 28 6 0.000000020 0.000001147 -0.000000409 29 6 -0.000000211 0.000003776 -0.000000017 30 6 -0.000000135 0.000003105 -0.000000048 31 6 -0.000000200 0.000004303 0.000000355 32 1 0.000000682 -0.000001950 -0.000002519 33 1 -0.000000361 -0.000001680 0.000001716 34 1 -0.000000054 -0.000003391 0.000000766 35 1 0.000000569 0.000002297 -0.000002711 36 1 0.000000773 0.000001338 -0.000003375 37 1 0.000001091 0.000000750 -0.000004628 38 1 -0.000000541 0.000001423 0.000001951 39 1 -0.000000202 0.000002607 0.000000405 40 1 0.000000421 -0.000003266 -0.000001224 41 1 -0.000000117 0.000002685 0.000000077 42 1 -0.000000620 -0.000004549 0.000003182 43 1 0.000000549 -0.000003449 -0.000001653 44 1 -0.000001571 0.000000359 0.000006371 45 1 0.000000376 -0.000001488 -0.000001272 46 1 -0.000000003 0.000003095 -0.000000405 47 1 0.000000125 0.000000648 -0.000000514 48 1 -0.000000290 0.000005272 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006371 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000050 Search for a local minimum. Step number 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= 9.09D-13 DEPred=-6.81D-12 R=-1.34D-01 Trust test=-1.34D-01 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.93160615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53145 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49525 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.612946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742501 -1.573203 2.602388 2 9 0 -3.555962 -0.942234 1.735054 3 9 0 -6.925351 -0.954841 -1.503779 4 8 0 -0.782272 0.312654 -1.216053 5 7 0 -2.180255 1.986193 0.808019 6 7 0 1.562378 -1.045284 0.237844 7 7 0 -1.971425 2.726852 -0.301269 8 7 0 -3.793132 3.458449 0.801917 9 7 0 8.655557 0.780478 -1.744278 10 6 0 -1.502345 -0.185915 -0.116578 11 6 0 -0.864627 -1.548223 0.272389 12 6 0 -1.373782 0.812787 1.053156 13 6 0 -2.968285 -0.396089 -0.486351 14 6 0 -0.773479 -2.475674 -0.936035 15 6 0 0.490706 -1.367184 0.889010 16 6 0 -3.929218 -0.766683 0.446890 17 6 0 -3.407854 -0.222499 -1.795840 18 6 0 2.654869 -0.936558 1.066533 19 6 0 -5.260997 -0.960836 0.140643 20 6 0 -4.735434 -0.407308 -2.156513 21 6 0 -3.275375 2.425761 1.441456 22 6 0 2.395058 -1.186008 2.386775 23 6 0 -5.638985 -0.773561 -1.176829 24 6 0 3.951070 -0.572955 0.484818 25 6 0 -2.963652 3.596879 -0.256603 26 6 0 5.120251 -0.544717 1.252207 27 6 0 4.025823 -0.245048 -0.872677 28 6 0 6.330424 -0.196285 0.684974 29 6 0 5.231488 0.104083 -1.451105 30 6 0 6.392585 0.130842 -0.673635 31 6 0 7.641049 0.489434 -1.264443 32 1 0 -1.520565 -1.988221 1.024421 33 1 0 -0.330031 1.111097 1.134346 34 1 0 -1.696933 0.379141 1.994449 35 1 0 -0.096420 -2.052538 -1.673589 36 1 0 -1.753611 -2.609459 -1.390732 37 1 0 -0.395720 -3.450330 -0.632500 38 1 0 -1.018350 1.250833 -1.305949 39 1 0 -2.679198 0.058464 -2.541339 40 1 0 -5.972369 -1.243607 0.900868 41 1 0 -5.069658 -0.271775 -3.174073 42 1 0 -3.644120 1.973939 2.347052 43 1 0 3.069482 -1.164007 3.225225 44 1 0 -3.084397 4.355377 -1.011610 45 1 0 5.089830 -0.802582 2.301303 46 1 0 3.122162 -0.267558 -1.463111 47 1 0 7.229050 -0.178239 1.284229 48 1 0 5.281121 0.356972 -2.500296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720031 4.673647 0.000000 4 O 4.523481 4.239945 6.279072 0.000000 5 N 4.942830 3.365657 6.042353 2.975224 0.000000 6 N 2.557727 5.333823 8.665044 3.074931 4.849975 7 N 5.855518 4.485483 6.288265 2.842405 1.350076 8 N 7.009365 4.504776 5.882530 4.799323 2.183792 9 N 9.330046 12.813847 15.679090 9.464169 11.197446 10 C 3.789021 2.866688 5.650183 1.405675 2.456113 11 C 2.830615 3.122483 6.343442 2.384346 3.809183 12 C 3.545663 2.882185 6.362574 2.397776 1.444774 13 C 4.969491 2.361838 4.123801 2.411106 2.823412 14 C 3.953870 4.150707 6.362452 2.802367 4.992895 15 C 1.743992 4.155947 7.803420 2.978862 4.287858 16 C 5.207841 1.352592 3.580129 3.719357 3.281404 17 C 6.196310 3.606545 3.604776 2.741573 3.628416 18 C 2.534032 6.246709 9.919045 4.310994 5.655770 19 C 6.517452 2.334446 2.339707 4.849884 4.315245 20 C 7.349437 4.101414 2.349807 4.126778 4.587618 21 C 5.786434 3.392392 5.781453 4.212260 1.339309 22 C 1.710950 5.991561 10.102468 5.032076 5.786952 23 C 7.459576 3.584201 1.339588 4.976852 4.849606 24 C 3.972343 7.619382 11.063313 5.107034 6.651830 25 C 6.974178 4.992102 6.161872 4.057721 2.083613 26 C 4.695260 8.698726 12.363664 6.455012 7.739522 27 C 4.961882 8.047968 10.992284 4.852496 6.805776 28 C 6.066075 9.969942 13.456657 7.379931 8.786923 29 C 6.276551 9.405619 12.202984 6.021965 7.973701 30 C 6.749781 10.292077 13.387877 7.197628 8.895573 31 C 8.172932 11.679885 14.639782 8.425315 10.148567 32 H 2.789926 2.396232 6.055690 3.295273 4.034599 33 H 3.242058 3.870872 7.397706 2.523175 2.072586 34 H 3.183093 2.295497 6.430666 3.338914 2.055196 35 H 4.383780 4.981973 6.918676 2.504769 5.178040 36 H 4.821764 3.974751 5.431154 3.084276 5.112392 37 H 3.909431 4.677925 7.044336 3.827532 5.900461 38 H 5.133311 4.527330 6.308470 0.971594 2.521833 39 H 6.389702 4.478577 4.486996 2.327944 3.896574 40 H 6.934933 2.574047 2.602669 5.817251 4.982003 41 H 8.297133 5.180765 2.588447 4.749429 5.413329 42 H 5.647111 2.981003 5.845778 4.862690 2.124070 43 H 2.443400 6.794578 11.059110 6.061476 6.582278 44 H 7.928064 5.985918 6.572182 4.656735 3.121146 45 H 4.425356 8.665440 12.604222 6.935210 7.928512 46 H 4.888330 7.435105 10.071074 3.955034 6.192984 47 H 6.764523 10.821433 14.447254 8.406763 9.666776 48 H 7.096621 9.885351 12.317137 6.198063 8.322947 6 7 8 9 10 6 N 0.000000 7 N 5.196866 0.000000 8 N 7.020206 2.251859 0.000000 9 N 7.587845 10.899697 12.985549 0.000000 10 C 3.202602 2.956071 4.401446 10.332778 0.000000 11 C 2.478809 4.453128 5.824372 10.006183 1.553662 12 C 3.569062 2.419770 3.593870 10.412220 1.543442 13 C 4.633878 3.283404 4.146984 11.750761 1.526396 14 C 2.979973 5.376270 6.881323 10.008122 2.538849 15 C 1.294650 4.923411 6.453339 8.843723 2.525640 16 C 5.502631 4.074000 4.242205 12.867458 2.558222 17 C 5.432868 3.604960 4.521743 12.105144 2.540123 18 C 1.375530 6.057562 7.807870 6.845226 4.386986 19 C 6.824591 4.961412 4.703403 14.151169 3.846314 20 C 6.767747 4.572159 4.958258 13.449885 3.829258 21 C 6.074594 2.197277 1.320427 12.458049 3.520221 22 C 2.308910 6.449979 7.897876 7.754129 4.738851 23 C 7.344029 5.144948 5.023198 14.389960 4.310597 24 C 2.447435 6.825145 8.736443 5.378926 5.500110 25 C 6.502239 1.320400 1.351911 12.047876 4.057654 26 C 3.733358 7.962934 9.781436 4.820109 6.772082 27 C 2.818189 6.717565 8.812276 4.821393 5.579949 28 C 4.863639 8.856529 10.763696 3.501652 7.873682 29 C 4.199519 7.751322 9.887954 3.502529 6.870922 30 C 5.054202 8.765534 10.816610 2.586377 7.920894 31 C 6.446895 9.916320 11.992722 1.159385 9.239878 32 H 3.318489 4.918601 5.905953 10.903432 2.133194 33 H 3.005813 2.714006 4.196861 9.441217 2.149738 34 H 3.967084 3.295058 3.911307 11.014226 2.193988 35 H 2.723921 5.314271 7.082711 9.199351 2.808059 36 H 4.011819 5.450742 6.766599 10.952965 2.749577 37 H 3.221164 6.383583 7.831423 10.052930 3.485283 38 H 3.783598 2.023948 4.125055 9.695248 1.926941 39 H 5.189710 3.555159 4.896745 11.385661 2.706321 40 H 7.566463 5.763438 5.183454 15.002331 4.704787 41 H 7.498227 5.181102 5.599339 13.839548 4.699082 42 H 6.377468 3.221550 2.147887 13.017119 3.914287 43 H 3.348119 7.279126 8.621774 7.725362 5.746818 44 H 7.233311 2.096517 2.143750 12.294032 4.891554 45 H 4.093859 8.312136 9.965519 5.620250 7.048631 46 H 2.435370 6.021711 8.175254 5.638785 4.817249 47 H 5.827337 9.777632 11.616652 3.482228 8.843053 48 H 4.826259 7.940496 10.142280 3.483925 7.210566 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889887 3.056806 0.000000 15 C 1.499975 2.873244 3.846981 2.481472 0.000000 16 C 3.167487 3.064725 1.389845 3.846014 4.482388 17 C 3.535975 3.650486 1.392163 3.571554 4.870061 18 C 3.659461 4.392086 5.858619 4.258255 2.213720 19 C 4.437393 4.369080 2.443070 4.857138 5.814402 20 C 4.710032 4.805342 2.431540 4.633011 6.124468 21 C 4.792805 2.523592 3.431265 5.994665 5.373546 22 C 3.902226 4.469662 6.135493 4.769059 2.429543 23 C 5.049240 5.067671 2.784220 5.160263 6.495628 24 C 4.918049 5.531486 6.989415 5.287772 3.573274 25 C 5.581919 3.463282 3.999575 6.491101 6.155237 26 C 6.147018 6.637387 8.274605 6.576706 4.716042 27 C 5.189021 5.829544 7.006398 5.292731 4.106066 28 C 7.332580 7.778726 9.374323 7.634706 5.959442 29 C 6.546996 7.099520 8.271469 6.555919 5.487784 30 C 7.508751 7.985193 9.377559 7.629892 6.286343 31 C 8.880339 9.313593 10.674622 8.927710 7.694920 32 H 1.090598 2.804998 2.629298 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165100 2.622151 34 H 2.715319 1.085590 2.893386 4.194099 3.009553 35 H 2.152047 4.156547 3.521501 1.086941 2.716862 36 H 2.163905 4.222396 2.681855 1.088718 3.431826 37 H 2.157940 4.687452 3.995977 1.088480 2.727681 38 H 3.217064 2.425612 2.680735 3.752820 3.734850 39 H 3.713648 3.897886 2.124422 3.553959 4.883447 40 H 5.155270 5.039737 3.415726 5.649837 6.464267 41 H 5.584775 5.718850 3.413953 5.321949 6.973250 42 H 4.943222 2.859524 3.755257 6.230433 5.512330 43 H 4.933971 5.326180 7.128823 5.814198 3.485580 44 H 6.436500 4.442905 4.781821 7.211748 7.010094 45 H 6.334669 6.778316 8.536362 6.903476 4.844098 46 H 4.532830 5.264244 6.169613 4.508837 3.696783 47 H 8.270930 8.662808 10.352200 8.616742 6.853836 48 H 7.006266 7.557945 8.525009 6.865055 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615363 6.742379 0.000000 19 C 1.380260 2.780153 7.969869 0.000000 20 C 2.748972 1.388059 8.079896 2.420648 0.000000 21 C 3.407106 4.184604 6.827412 4.135680 4.806603 22 C 6.628382 7.217784 1.368491 7.981916 8.490686 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882760 7.712197 1.466539 9.226651 9.080717 25 C 4.524146 4.141764 7.339654 5.119411 4.773090 26 C 9.087943 9.062174 2.503222 10.448878 10.429419 27 C 8.080596 7.490814 2.473507 9.369322 8.856308 28 C 10.278244 10.049338 3.768726 11.629355 11.426802 29 C 9.395699 8.652382 3.749720 10.665831 10.004931 30 C 10.421168 9.870805 4.258878 11.732893 11.239277 31 C 11.763400 11.084561 5.685850 13.059110 12.440951 32 H 2.761758 3.825377 4.306044 3.978369 4.790930 33 H 4.117378 4.453927 3.620376 5.440109 5.704638 34 H 2.948042 4.201846 4.640072 4.234937 5.203987 35 H 4.565107 3.785444 4.040207 5.581766 4.945751 36 H 3.392041 2.932271 5.317091 4.167112 3.785123 37 H 4.566470 4.565655 4.302542 5.519624 5.515044 38 H 3.951705 2.849637 4.889365 4.998416 4.158077 39 H 3.342594 1.079652 6.516064 3.859752 2.143161 40 H 2.146629 3.858968 8.634290 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347074 4.695073 7.056061 4.011912 5.209933 43 H 7.540478 8.249449 2.209884 8.885539 9.510647 44 H 5.392258 4.655812 8.078516 5.858959 5.169129 45 H 9.207788 9.451651 2.733430 10.575118 10.796489 46 H 7.322513 6.538643 2.658010 8.563295 7.889370 47 H 11.205104 11.073956 4.641720 12.566683 12.451508 48 H 9.735443 8.736723 4.614400 10.947486 10.051552 21 22 23 24 25 21 C 0.000000 22 C 6.789132 0.000000 23 C 4.762114 8.798592 0.000000 24 C 7.882193 2.532677 9.735012 0.000000 25 C 2.086167 7.653707 5.206243 8.108675 0.000000 26 C 8.907642 3.020791 11.032395 1.398810 9.207542 27 C 8.111469 3.764151 9.684025 1.398536 7.999545 28 C 9.985929 4.400317 12.127090 2.417286 10.082387 29 C 9.280292 4.943581 10.909292 2.417777 8.988147 30 C 10.159218 5.203886 12.076002 2.792550 9.986316 31 C 11.412255 6.607490 13.340245 4.219541 11.096470 32 H 4.768282 4.222754 4.825172 5.677406 5.909049 33 H 3.240017 3.777748 6.089208 4.646046 3.879409 34 H 2.643092 4.398636 5.188979 5.923293 4.126215 35 H 6.313828 4.841992 5.709867 4.819757 6.491902 36 H 5.974152 5.788543 4.302604 6.341011 6.424102 37 H 6.864558 4.693785 5.912124 5.331254 7.509909 38 H 3.744710 5.588001 5.046297 5.588218 3.223237 39 H 4.671422 7.182137 3.363702 7.315516 4.221530 40 H 4.585877 8.498533 2.156134 9.954774 5.815705 41 H 5.639084 9.353119 2.136565 9.739185 5.283312 42 H 1.077135 6.816048 4.893463 8.224445 3.142609 43 H 7.505030 1.076257 9.765650 2.938771 8.437291 44 H 3.126887 8.501787 5.732297 8.719262 1.077002 45 H 9.007674 2.723255 11.278551 2.156183 9.526632 46 H 7.524557 4.024159 8.780415 2.138874 7.309355 47 H 10.823515 5.059514 13.114783 3.397059 10.978017 48 H 9.645254 5.881634 11.057956 3.397750 9.138241 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382063 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115558 8.060043 7.489738 8.366108 33 H 5.697472 4.984048 6.802415 6.215233 7.030168 34 H 6.919424 6.431170 8.153790 7.742771 8.521773 35 H 6.168262 4.571800 7.093153 5.752139 6.919121 36 H 7.648416 6.265834 8.688130 7.493902 8.624615 37 H 6.513114 5.466403 7.587198 6.705925 7.675127 38 H 6.888439 5.279116 7.749994 6.355830 7.521712 39 H 8.694034 6.916202 9.573259 7.985589 9.262332 40 H 11.120167 10.203256 12.349179 11.527118 12.540345 41 H 11.113087 9.382159 12.035773 10.451005 11.738710 42 H 9.184581 8.609215 10.342336 9.833554 10.642227 43 H 2.912383 4.307189 4.245363 5.305694 5.284010 44 H 9.820999 8.469854 10.594096 9.349898 10.381430 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862302 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347381 3.321931 0.000000 34 H 9.890927 2.564461 1.773120 0.000000 35 H 8.154596 3.051489 4.236468 4.682863 0.000000 36 H 9.893368 2.504638 4.716476 4.516015 1.771004 37 H 8.972778 2.479602 4.892104 4.822744 1.768409 38 H 8.692908 4.021730 2.539360 3.480366 3.449257 39 H 10.407867 4.271533 4.487459 4.651994 3.446747 40 H 13.893061 4.515338 6.118425 4.701977 6.465987 41 H 12.875877 5.759306 6.552777 6.205852 5.491418 42 H 11.941595 4.685889 3.632952 2.541505 6.705539 43 H 6.617417 5.156684 4.593970 5.158955 5.900068 44 H 11.403711 6.843407 4.766236 5.174156 7.101239 45 H 4.570839 6.836189 5.865053 6.895707 6.652770 46 H 4.586158 5.541065 4.534877 5.966289 3.686424 47 H 2.666694 8.938640 7.669716 8.971524 8.119371 48 H 2.667234 8.011647 6.727879 8.300389 5.950389 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930605 4.789795 0.000000 39 H 3.049331 4.601040 2.388797 0.000000 40 H 4.991483 6.190303 5.969470 4.938538 0.000000 41 H 4.431844 6.197459 4.713950 2.494737 4.285381 42 H 6.209073 6.989458 4.556530 5.338210 4.226676 43 H 6.830711 5.667181 6.563030 8.233773 9.336168 44 H 7.100962 8.264488 3.740772 4.579053 6.583812 45 H 7.983021 6.760846 7.385029 9.195128 11.159210 46 H 5.409520 4.816165 4.412941 5.909708 9.447305 47 H 9.682688 8.515724 8.761899 10.623765 13.249884 48 H 7.714811 7.085954 6.473700 7.966020 11.864688 41 42 43 44 45 41 H 0.000000 42 H 6.128476 0.000000 43 H 10.391954 7.462596 0.000000 44 H 5.479786 4.155135 9.288950 0.000000 45 H 11.553212 9.164772 2.250792 10.217530 0.000000 46 H 8.368592 8.082340 4.773561 7.752209 4.281213 47 H 13.082180 11.134958 4.694807 11.497466 2.449593 48 H 10.391725 10.284517 6.323473 9.390703 4.943330 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897519 0.0621769 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1217690841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0819465101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3581 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2390 760. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000719 -0.000003431 -0.000002023 2 9 0.000000462 -0.000003618 -0.000000999 3 9 0.000000164 -0.000000256 -0.000000823 4 8 -0.000000170 0.000001307 0.000000603 5 7 -0.000000960 -0.000001876 0.000003269 6 7 0.000000291 0.000000153 -0.000001428 7 7 -0.000000738 -0.000000132 0.000004118 8 7 -0.000001298 -0.000002703 0.000005177 9 7 -0.000000402 0.000005283 0.000000733 10 6 -0.000000010 -0.000000398 -0.000000018 11 6 0.000000490 -0.000000694 -0.000002012 12 6 -0.000000302 -0.000002050 0.000001235 13 6 0.000000065 -0.000000388 -0.000000117 14 6 0.000000753 0.000001105 -0.000003226 15 6 0.000000465 -0.000000995 -0.000001839 16 6 0.000000274 -0.000001925 -0.000000844 17 6 -0.000000026 0.000001355 0.000000058 18 6 0.000000402 -0.000000647 -0.000001339 19 6 0.000000268 -0.000001983 -0.000000962 20 6 -0.000000049 0.000001416 -0.000000189 21 6 -0.000000620 -0.000002910 0.000003614 22 6 0.000000405 -0.000002407 -0.000001597 23 6 0.000000200 -0.000000310 -0.000000420 24 6 0.000000147 0.000000660 -0.000000945 25 6 -0.000001307 -0.000000532 0.000005293 26 6 0.000000204 0.000000003 -0.000000894 27 6 -0.000000016 0.000002536 -0.000000333 28 6 0.000000128 0.000001203 -0.000000514 29 6 -0.000000149 0.000003770 -0.000000050 30 6 -0.000000153 0.000003038 -0.000000003 31 6 -0.000000189 0.000004423 0.000000357 32 1 0.000000693 -0.000001926 -0.000002540 33 1 -0.000000326 -0.000001700 0.000001674 34 1 -0.000000052 -0.000003281 0.000000782 35 1 0.000000549 0.000002272 -0.000002683 36 1 0.000000746 0.000001330 -0.000003397 37 1 0.000001099 0.000000729 -0.000004622 38 1 -0.000000506 0.000001533 0.000001926 39 1 -0.000000188 0.000002631 0.000000347 40 1 0.000000467 -0.000003267 -0.000001272 41 1 -0.000000124 0.000002701 0.000000030 42 1 -0.000000499 -0.000004424 0.000002997 43 1 0.000000523 -0.000003442 -0.000001637 44 1 -0.000001565 0.000000369 0.000006355 45 1 0.000000370 -0.000001470 -0.000001253 46 1 -0.000000044 0.000003065 -0.000000415 47 1 0.000000092 0.000000659 -0.000000526 48 1 -0.000000284 0.000005225 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006355 RMS 0.000001917 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 0.000000059 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 1.23D-11 DEPred=-1.61D-11 R=-7.61D-01 Trust test=-7.61D-01 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-6.41481056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53145 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49525 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92978 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 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0.00000 -0.00000 -0.00000 -3.13887 D102 0.00940 -0.00000 0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 -0.00000 -0.00000 -3.13205 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13306 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.731494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573146 2.602395 2 9 0 -3.555967 -0.942282 1.735038 3 9 0 -6.925335 -0.954863 -1.503817 4 8 0 -0.782270 0.312692 -1.216024 5 7 0 -2.180290 1.986194 0.808054 6 7 0 1.562388 -1.045275 0.237842 7 7 0 -1.971441 2.726878 -0.301214 8 7 0 -3.793196 3.458418 0.801930 9 7 0 8.655585 0.780382 -1.744311 10 6 0 -1.502349 -0.185897 -0.116562 11 6 0 -0.864619 -1.548204 0.272393 12 6 0 -1.373809 0.812793 1.053185 13 6 0 -2.968283 -0.396082 -0.486351 14 6 0 -0.773467 -2.475643 -0.936039 15 6 0 0.490713 -1.367158 0.889012 16 6 0 -3.929217 -0.766709 0.446875 17 6 0 -3.407846 -0.222466 -1.795839 18 6 0 2.654878 -0.936535 1.066531 19 6 0 -5.260992 -0.960873 0.140615 20 6 0 -4.735421 -0.407285 -2.156525 21 6 0 -3.275437 2.425730 1.441466 22 6 0 2.395062 -1.185957 2.386778 23 6 0 -5.638973 -0.773573 -1.176854 24 6 0 3.951081 -0.572953 0.484810 25 6 0 -2.963687 3.596885 -0.256562 26 6 0 5.120256 -0.544670 1.252209 27 6 0 4.025846 -0.245115 -0.872701 28 6 0 6.330433 -0.196262 0.684969 29 6 0 5.231515 0.103992 -1.451136 30 6 0 6.392605 0.130796 -0.673656 31 6 0 7.641073 0.489361 -1.264471 32 1 0 -1.520553 -1.988213 1.024422 33 1 0 -0.330061 1.111112 1.134391 34 1 0 -1.696965 0.379133 1.994469 35 1 0 -0.096414 -2.052495 -1.673592 36 1 0 -1.753599 -2.609434 -1.390734 37 1 0 -0.395697 -3.450298 -0.632514 38 1 0 -1.018347 1.250873 -1.305906 39 1 0 -2.679189 0.058522 -2.541327 40 1 0 -5.972365 -1.243671 0.900829 41 1 0 -5.069641 -0.271733 -3.174084 42 1 0 -3.644199 1.973885 2.347044 43 1 0 3.069485 -1.163943 3.225228 44 1 0 -3.084424 4.355394 -1.011558 45 1 0 5.089826 -0.802479 2.301319 46 1 0 3.122191 -0.267658 -1.463142 47 1 0 7.229052 -0.178181 1.284232 48 1 0 5.281157 0.356827 -2.500339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720036 4.673648 0.000000 4 O 4.523456 4.239944 6.279074 0.000000 5 N 4.942803 3.365674 6.042352 2.975224 0.000000 6 N 2.557727 5.333832 8.665044 3.074934 4.850009 7 N 5.855481 4.485508 6.288286 2.842411 1.350076 8 N 7.009344 4.504789 5.882501 4.799313 2.183792 9 N 9.330047 12.813878 15.679094 9.464192 11.197533 10 C 3.789005 2.866686 5.650182 1.405675 2.456115 11 C 2.830616 3.122471 6.343441 2.384345 3.809185 12 C 3.545637 2.882191 6.362571 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823412 14 C 3.953883 4.150682 6.362439 2.802371 4.992896 15 C 1.743993 4.155948 7.803421 2.978852 4.287865 16 C 5.207841 1.352592 3.580129 3.719357 3.281414 17 C 6.196307 3.606545 3.604776 2.741574 3.628407 18 C 2.534033 6.246722 9.919047 4.310987 5.655794 19 C 6.517455 2.334446 2.339707 4.849886 4.315253 20 C 7.349438 4.101414 2.349807 4.126780 4.587610 21 C 5.786418 3.392401 5.781424 4.212251 1.339309 22 C 1.710950 5.991569 10.102471 5.032054 5.786947 23 C 7.459579 3.584201 1.339588 4.976854 4.849605 24 C 3.972344 7.619400 11.063314 5.107036 6.651874 25 C 6.974147 4.992124 6.161875 4.057717 2.083613 26 C 4.695260 8.698739 12.363664 6.455002 7.739542 27 C 4.961883 8.047996 10.992289 4.852525 6.805865 28 C 6.066075 9.969960 13.456658 7.379929 8.786960 29 C 6.276552 9.405649 12.202989 6.021996 7.973799 30 C 6.749782 10.292103 13.387880 7.197644 8.895644 31 C 8.172933 11.679914 14.639785 8.425335 10.148647 32 H 2.789931 2.396218 6.055698 3.295273 4.034598 33 H 3.242018 3.870875 7.397704 2.523176 2.072585 34 H 3.183078 2.295502 6.430661 3.338914 2.055196 35 H 4.383792 4.981952 6.918654 2.504771 5.178042 36 H 4.821775 3.974718 5.431136 3.084287 5.112391 37 H 3.909455 4.677901 7.044326 3.827534 5.900462 38 H 5.133274 4.527338 6.308482 0.971594 2.521832 39 H 6.389696 4.478577 4.486996 2.327946 3.896559 40 H 6.934938 2.574047 2.602669 5.817252 4.982015 41 H 8.297134 5.180765 2.588447 4.749431 5.413317 42 H 5.647106 2.981001 5.845730 4.862679 2.124070 43 H 2.443399 6.794587 11.059114 6.061451 6.582266 44 H 7.928029 5.985943 6.572195 4.656732 3.121146 45 H 4.425355 8.665446 12.604220 6.935187 7.928500 46 H 4.888333 7.435138 10.071081 3.955084 6.193100 47 H 6.764523 10.821447 14.447253 8.406754 9.666798 48 H 7.096622 9.885387 12.317144 6.198109 8.323069 6 7 8 9 10 6 N 0.000000 7 N 5.196890 0.000000 8 N 7.020237 2.251859 0.000000 9 N 7.587846 10.899773 12.985661 0.000000 10 C 3.202615 2.956079 4.401436 10.332806 0.000000 11 C 2.478809 4.453134 5.824366 10.006183 1.553662 12 C 3.569096 2.419770 3.593870 10.412290 1.543442 13 C 4.633884 3.283421 4.146965 11.750781 1.526396 14 C 2.979960 5.376279 6.881307 10.008098 2.538848 15 C 1.294650 4.923411 6.453344 8.843724 2.525639 16 C 5.502637 4.074025 4.242200 12.867480 2.558221 17 C 5.432871 3.604969 4.521704 12.105153 2.540123 18 C 1.375531 6.057569 7.807899 6.845227 4.386992 19 C 6.824594 4.961439 4.703392 14.151185 3.846313 20 C 6.767748 4.572171 4.958215 13.449889 3.829258 21 C 6.074630 2.197278 1.320427 12.458155 3.520211 22 C 2.308910 6.449955 7.897879 7.754130 4.738844 23 C 7.344030 5.144969 5.023169 14.389968 4.310597 24 C 2.447435 6.825173 8.736496 5.378927 5.500124 25 C 6.502264 1.320400 1.351911 12.047970 4.057653 26 C 3.733359 7.962933 9.781467 4.820109 6.772085 27 C 2.818189 6.717647 8.812376 4.821393 5.579981 28 C 4.863641 8.856546 10.763746 3.501652 7.873692 29 C 4.199518 7.751414 9.888068 3.502530 6.870956 30 C 5.054203 8.765593 10.816699 2.586377 7.920918 31 C 6.446896 9.916389 11.992824 1.159385 9.239905 32 H 3.318488 4.918607 5.905946 10.903430 2.133194 33 H 3.005856 2.713998 4.196865 9.441300 2.149738 34 H 3.967122 3.295058 3.911308 11.014299 2.193989 35 H 2.723911 5.314278 7.082695 9.199330 2.808057 36 H 4.011810 5.450756 6.766577 10.952944 2.749577 37 H 3.221141 6.383591 7.831410 10.052883 3.485283 38 H 3.783602 2.023953 4.125047 9.695283 1.926942 39 H 5.189713 3.555157 4.896700 11.385667 2.706322 40 H 7.566466 5.763468 5.183454 15.002349 4.704786 41 H 7.498227 5.181109 5.599287 13.839545 4.699083 42 H 6.377508 3.221550 2.147886 13.017232 3.914273 43 H 3.348119 7.279094 8.621774 7.725364 5.746808 44 H 7.233332 2.096517 2.143750 12.294123 4.891554 45 H 4.093862 8.312101 9.965515 5.620250 7.048623 46 H 2.435369 6.021828 8.175376 5.638785 4.817295 47 H 5.827338 9.777631 11.616687 3.482228 8.843056 48 H 4.826258 7.940621 10.142422 3.483926 7.210610 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056798 0.000000 15 C 1.499975 2.873252 3.846981 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845994 4.482389 17 C 3.535981 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392111 5.858623 4.258249 2.213720 19 C 4.437388 4.369081 2.443070 4.857118 5.814403 20 C 4.710036 4.805337 2.431539 4.633009 6.124470 21 C 4.792799 2.523592 3.431245 5.994651 5.373555 22 C 3.902226 4.469659 6.135490 4.769064 2.429543 23 C 5.049240 5.067668 2.784220 5.160251 6.495629 24 C 4.918050 5.531528 6.989424 5.287759 3.573275 25 C 5.581919 3.463282 3.999575 6.491098 6.155237 26 C 6.147019 6.637408 8.274607 6.576705 4.716043 27 C 5.189020 5.829621 7.006418 5.292700 4.106066 28 C 7.332581 7.778760 9.374328 7.634699 5.959443 29 C 6.546996 7.099600 8.271491 6.555886 5.487784 30 C 7.508752 7.985254 9.377574 7.629872 6.286344 31 C 8.880340 9.313659 10.674639 8.927688 7.694921 32 H 1.090598 2.804994 2.629304 2.153864 2.109321 33 H 2.846183 1.088576 3.443639 4.165106 2.622157 34 H 2.715322 1.085590 2.893384 4.194100 3.009568 35 H 2.152047 4.156552 3.521488 1.086941 2.716864 36 H 2.163905 4.222395 2.681846 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727680 38 H 3.217063 2.425609 2.680743 3.752825 3.734838 39 H 3.713657 3.897879 2.124422 3.553973 4.883449 40 H 5.155263 5.039739 3.415726 5.649812 6.464268 41 H 5.584781 5.718844 3.413953 5.321952 6.973252 42 H 4.943213 2.859524 3.755227 6.230413 5.512343 43 H 4.933971 5.326172 7.128820 5.814205 3.485580 44 H 6.436500 4.442904 4.781825 7.211747 7.010091 45 H 6.334671 6.778312 8.536356 6.903489 4.844100 46 H 4.532829 5.264342 6.169643 4.508790 3.696783 47 H 8.270931 8.662830 10.352202 8.616742 6.853837 48 H 7.006265 7.558042 8.525038 6.865012 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742379 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407096 4.184569 6.827447 4.135665 4.806565 22 C 6.628386 7.217779 1.368491 7.981922 8.490684 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882772 7.712199 1.466539 9.226660 9.080717 25 C 4.524160 4.141750 7.339669 5.119426 4.773078 26 C 9.087949 9.062170 2.503222 10.448884 10.429415 27 C 8.080617 7.490825 2.473507 9.369337 8.856314 28 C 10.278255 10.049336 3.768726 11.629363 11.426799 29 C 9.395721 8.652395 3.749720 10.665848 10.004938 30 C 10.421186 9.870811 4.258879 11.732907 11.239279 31 C 11.763420 11.084569 5.685850 13.059125 12.440955 32 H 2.761756 3.825390 4.306044 3.978370 4.790943 33 H 4.117380 4.453923 3.620404 5.440110 5.704634 34 H 2.948042 4.201841 4.640107 4.234936 5.203981 35 H 4.565086 3.785436 4.040204 5.581743 4.945738 36 H 3.392014 2.932279 5.317087 4.167084 3.785124 37 H 4.566454 4.565661 4.302530 5.519607 5.515047 38 H 3.951714 2.849644 4.889355 4.998428 4.158086 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634298 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347048 4.695030 7.056105 4.011877 5.209882 43 H 7.540482 8.249443 2.209884 8.885546 9.510644 44 H 5.392276 4.655803 8.078524 5.858980 5.169125 45 H 9.207789 9.451642 2.733431 10.575120 10.796482 46 H 7.322539 6.538663 2.658011 8.563314 7.889382 47 H 11.205111 11.073951 4.641720 12.566689 12.451502 48 H 9.735471 8.736742 4.614400 10.947506 10.051563 21 22 23 24 25 21 C 0.000000 22 C 6.789142 0.000000 23 C 4.762085 8.798594 0.000000 24 C 7.882249 2.532677 9.735015 0.000000 25 C 2.086167 7.653693 5.206246 8.108711 0.000000 26 C 8.907679 3.020791 11.032395 1.398810 9.207551 27 C 8.111566 3.764152 9.684033 1.398536 7.999635 28 C 9.985983 4.400317 12.127092 2.417286 10.082416 29 C 9.280401 4.943583 10.909301 2.417778 8.988250 30 C 10.159306 5.203887 12.076008 2.792551 9.986388 31 C 11.412353 6.607491 13.340252 4.219542 11.096555 32 H 4.768274 4.222756 4.825179 5.677404 5.909050 33 H 3.240023 3.777737 6.089207 4.646097 3.879407 34 H 2.643094 4.398647 5.188974 5.923341 4.126216 35 H 6.313816 4.841998 5.709847 4.819747 6.491896 36 H 5.974130 5.788547 4.302588 6.341002 6.424099 37 H 6.864546 4.693794 5.912115 5.331229 7.509906 38 H 3.744703 5.587970 5.046308 5.588222 3.223234 39 H 4.671384 7.182128 3.363702 7.315514 4.221504 40 H 4.585871 8.498541 2.156133 9.954784 5.815727 41 H 5.639040 9.353116 2.136565 9.739182 5.283292 42 H 1.077135 6.816073 4.893416 8.224511 3.142609 43 H 7.505038 1.076257 9.765652 2.938771 8.437269 44 H 3.126886 8.501766 5.732308 8.719292 1.077002 45 H 9.007680 2.723253 11.278548 2.156183 9.526606 46 H 7.524675 4.024161 8.780428 2.138874 7.309476 47 H 10.823556 5.059514 13.114782 3.397059 10.978028 48 H 9.645386 5.881635 11.057968 3.397750 9.138378 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697495 4.984145 6.802455 6.215333 7.030241 34 H 6.919455 6.431245 8.153833 7.742850 8.521837 35 H 6.168264 4.571769 7.093150 5.752108 6.919103 36 H 7.648417 6.265808 8.688125 7.493874 8.624598 37 H 6.513109 5.466345 7.587182 6.705865 7.675087 38 H 6.888422 5.279160 7.749990 6.355879 7.521736 39 H 8.694026 6.916213 9.573253 7.985600 9.262335 40 H 11.120175 10.203271 12.349190 11.527135 12.540360 41 H 11.113080 9.382161 12.035766 10.451006 11.738707 42 H 9.184631 8.609315 10.342403 9.833665 10.642323 43 H 2.912382 4.307191 4.245363 5.305697 5.284011 44 H 9.821000 8.469941 10.594116 9.349999 10.381497 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347461 3.321924 0.000000 34 H 9.890996 2.564457 1.773120 0.000000 35 H 8.154577 3.051489 4.236481 4.682868 0.000000 36 H 9.893349 2.504637 4.716480 4.516010 1.771004 37 H 8.972734 2.479603 4.892108 4.822746 1.768408 38 H 8.692938 4.021730 2.539354 3.480364 3.449260 39 H 10.407872 4.271548 4.487454 4.651989 3.446749 40 H 13.893078 4.515335 6.118426 4.701976 6.465960 41 H 12.875874 5.759321 6.552772 6.205844 5.491409 42 H 11.941701 4.685875 3.632962 2.541508 6.705522 43 H 6.617419 5.156686 4.593952 5.158963 5.900075 44 H 11.403792 6.843410 4.766233 5.174157 7.101235 45 H 4.570839 6.836193 5.865043 6.895716 6.652784 46 H 4.586158 5.541060 4.535001 5.966379 3.686373 47 H 2.666694 8.938641 7.669741 8.971556 8.119374 48 H 2.667235 8.011642 6.727999 8.300481 5.950345 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930619 4.789797 0.000000 39 H 3.049356 4.601056 2.388799 0.000000 40 H 4.991448 6.190280 5.969483 4.938538 0.000000 41 H 4.431853 6.197467 4.713958 2.494736 4.285381 42 H 6.209040 6.989441 4.556522 5.338168 4.226649 43 H 6.830717 5.667193 6.562993 8.233762 9.336178 44 H 7.100965 8.264488 3.740771 4.579030 6.583841 45 H 7.983032 6.760863 7.384991 9.195114 11.159215 46 H 5.409481 4.816085 4.413017 5.909728 9.447323 47 H 9.682689 8.515719 8.761883 10.623755 13.249893 48 H 7.714773 7.085876 6.473773 7.966038 11.864708 41 42 43 44 45 41 H 0.000000 42 H 6.128421 0.000000 43 H 10.391949 7.462621 0.000000 44 H 5.479772 4.155134 9.288920 0.000000 45 H 11.553202 9.164795 2.250787 10.217493 0.000000 46 H 8.368599 8.082454 4.773565 7.752330 4.281213 47 H 13.082170 11.135014 4.694805 11.497467 2.449593 48 H 10.391729 10.284647 6.323476 9.390844 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897530 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1208882259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0810656378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3045 362. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2602 2150. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000561 -0.000003260 -0.000002171 2 9 0.000000264 -0.000003597 -0.000000991 3 9 0.000000209 -0.000000250 -0.000000779 4 8 -0.000000264 0.000001566 0.000000639 5 7 -0.000000423 -0.000001863 0.000002930 6 7 0.000000364 0.000000241 -0.000001363 7 7 -0.000001157 -0.000000502 0.000003960 8 7 -0.000000895 -0.000002125 0.000005184 9 7 -0.000000434 0.000005385 0.000000752 10 6 0.000000001 -0.000000310 -0.000000046 11 6 0.000000503 -0.000000648 -0.000001885 12 6 -0.000000193 -0.000001739 0.000001458 13 6 0.000000005 -0.000000287 -0.000000346 14 6 0.000000728 0.000000939 -0.000003280 15 6 0.000000494 -0.000001183 -0.000001725 16 6 0.000000269 -0.000001957 -0.000000586 17 6 -0.000000018 0.000001327 0.000000085 18 6 0.000000259 -0.000000519 -0.000001246 19 6 0.000000408 -0.000001956 -0.000000782 20 6 0.000000004 0.000001375 -0.000000169 21 6 -0.000000865 -0.000003367 0.000003638 22 6 0.000000611 -0.000002644 -0.000001676 23 6 0.000000101 -0.000000243 -0.000000777 24 6 0.000000241 0.000000654 -0.000000807 25 6 -0.000001381 -0.000000615 0.000005297 26 6 0.000000270 -0.000000024 -0.000000925 27 6 0.000000030 0.000002606 -0.000000561 28 6 -0.000000008 0.000001146 -0.000000436 29 6 -0.000000171 0.000003772 0.000000025 30 6 -0.000000126 0.000003127 -0.000000066 31 6 -0.000000259 0.000004245 0.000000376 32 1 0.000000715 -0.000001947 -0.000002536 33 1 -0.000000355 -0.000001675 0.000001734 34 1 -0.000000039 -0.000003406 0.000000716 35 1 0.000000584 0.000002310 -0.000002734 36 1 0.000000800 0.000001342 -0.000003362 37 1 0.000001090 0.000000757 -0.000004636 38 1 -0.000000543 0.000001392 0.000001925 39 1 -0.000000203 0.000002620 0.000000387 40 1 0.000000402 -0.000003270 -0.000001229 41 1 -0.000000133 0.000002690 0.000000051 42 1 -0.000000624 -0.000004538 0.000003124 43 1 0.000000561 -0.000003447 -0.000001668 44 1 -0.000001541 0.000000357 0.000006360 45 1 0.000000363 -0.000001490 -0.000001262 46 1 -0.000000012 0.000003094 -0.000000404 47 1 0.000000109 0.000000648 -0.000000511 48 1 -0.000000300 0.000005268 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006360 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000059 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= -4.96D-11 DEPred=-2.73D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-6.34558749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Quartic linear search produced a step of -0.14427. Iteration 1 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 -0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 0.00000 2.44653 R11 2.59938 0.00000 -0.00000 0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 -0.00000 0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 -0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 -0.00000 0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 -0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 -0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 -0.00000 0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 -0.00000 0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 -0.00000 0.00000 1.87188 A10 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 -0.00000 -0.00000 -0.00000 1.92979 A12 1.92138 0.00000 -0.00000 0.00000 -0.00000 1.92138 A13 1.91147 0.00000 -0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 -0.00000 0.00000 0.00000 1.85409 A18 1.92294 0.00000 -0.00000 0.00000 0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 -0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 -0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88989 0.00000 -0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 -0.00000 0.00000 0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 -0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 -0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 -0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 -0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 -0.00000 0.00000 0.00000 1.89533 A36 1.98668 -0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 -0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 -0.00000 -0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 -0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 -0.00000 0.00000 0.00000 2.09523 A45 1.99985 0.00000 0.00000 -0.00000 0.00000 1.99985 A46 2.07443 0.00000 -0.00000 0.00000 0.00000 2.07443 A47 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 -0.00000 -0.00000 0.00000 0.00000 2.12517 A51 2.06729 -0.00000 -0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 -0.00000 -0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92432 -0.00000 -0.00000 -0.00000 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2.10048 -0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 -0.00000 -0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 -0.00000 -0.00000 0.00000 0.00000 2.09065 A79 2.10093 0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 0.00000 -0.00000 0.00000 0.00000 2.09160 A81 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 -0.00000 -0.00000 0.00000 0.00000 2.09413 A83 2.09593 -0.00000 -0.00000 0.00000 -0.00000 2.09593 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 -0.00000 -0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 -0.00000 -0.00000 -0.00000 -0.00000 0.00555 D2 -3.12944 -0.00000 -0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13680 0.00000 -0.00000 0.00000 0.00000 3.13680 D5 -2.88293 -0.00000 -0.00000 0.00000 0.00000 -2.88293 D6 -0.80603 -0.00000 -0.00000 0.00000 -0.00000 -0.80603 D7 1.31714 -0.00000 -0.00000 0.00000 0.00000 1.31714 D8 3.02620 0.00000 0.00000 0.00000 0.00000 3.02620 D9 0.01495 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.552126D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573157 2.602392 2 9 0 -3.555968 -0.942274 1.735042 3 9 0 -6.925339 -0.954858 -1.503810 4 8 0 -0.782272 0.312688 -1.216029 5 7 0 -2.180284 1.986194 0.808050 6 7 0 1.562387 -1.045278 0.237840 7 7 0 -1.971438 2.726874 -0.301221 8 7 0 -3.793185 3.458424 0.801930 9 7 0 8.655582 0.780401 -1.744302 10 6 0 -1.502349 -0.185899 -0.116564 11 6 0 -0.864621 -1.548207 0.272390 12 6 0 -1.373804 0.812791 1.053181 13 6 0 -2.968285 -0.396082 -0.486350 14 6 0 -0.773470 -2.475647 -0.936041 15 6 0 0.490712 -1.367163 0.889010 16 6 0 -3.929219 -0.766705 0.446879 17 6 0 -3.407849 -0.222470 -1.795838 18 6 0 2.654877 -0.936541 1.066529 19 6 0 -5.260994 -0.960867 0.140621 20 6 0 -4.735425 -0.407287 -2.156522 21 6 0 -3.275427 2.425734 1.441465 22 6 0 2.395062 -1.185970 2.386775 23 6 0 -5.638976 -0.773570 -1.176849 24 6 0 3.951080 -0.572955 0.484810 25 6 0 -2.963681 3.596884 -0.256567 26 6 0 5.120253 -0.544667 1.252211 27 6 0 4.025846 -0.245117 -0.872701 28 6 0 6.330430 -0.196255 0.684973 29 6 0 5.231514 0.103995 -1.451133 30 6 0 6.392603 0.130803 -0.673652 31 6 0 7.641071 0.489374 -1.264464 32 1 0 -1.520554 -1.988215 1.024420 33 1 0 -0.330056 1.111109 1.134383 34 1 0 -1.696959 0.379133 1.994467 35 1 0 -0.096419 -2.052497 -1.673597 36 1 0 -1.753603 -2.609439 -1.390734 37 1 0 -0.395698 -3.450300 -0.632517 38 1 0 -1.018348 1.250869 -1.305911 39 1 0 -2.679192 0.058515 -2.541328 40 1 0 -5.972366 -1.243660 0.900837 41 1 0 -5.069645 -0.271737 -3.174081 42 1 0 -3.644187 1.973892 2.347046 43 1 0 3.069485 -1.163961 3.225225 44 1 0 -3.084418 4.355393 -1.011563 45 1 0 5.089822 -0.802476 2.301321 46 1 0 3.122192 -0.267663 -1.463143 47 1 0 7.229048 -0.178170 1.284238 48 1 0 5.281157 0.356831 -2.500336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720035 4.673648 0.000000 4 O 4.523460 4.239945 6.279073 0.000000 5 N 4.942806 3.365672 6.042353 2.975223 0.000000 6 N 2.557727 5.333833 8.665045 3.074936 4.850004 7 N 5.855486 4.485504 6.288283 2.842408 1.350076 8 N 7.009347 4.504788 5.882507 4.799313 2.183792 9 N 9.330047 12.813875 15.679096 9.464192 11.197519 10 C 3.789007 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122475 6.343442 2.384345 3.809185 12 C 3.545640 2.882191 6.362572 2.397776 1.444774 13 C 4.969486 2.361838 4.123801 2.411107 2.823412 14 C 3.953881 4.150688 6.362441 2.802370 4.992895 15 C 1.743993 4.155950 7.803422 2.978854 4.287864 16 C 5.207840 1.352592 3.580129 3.719357 3.281412 17 C 6.196306 3.606545 3.604776 2.741573 3.628408 18 C 2.534033 6.246722 9.919048 4.310990 5.655791 19 C 6.517455 2.334446 2.339708 4.849885 4.315253 20 C 7.349437 4.101414 2.349807 4.126779 4.587612 21 C 5.786420 3.392399 5.781428 4.212251 1.339309 22 C 1.710950 5.991569 10.102472 5.032059 5.786949 23 C 7.459578 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619399 11.063316 5.107039 6.651868 25 C 6.974151 4.992121 6.161876 4.057716 2.083613 26 C 4.695259 8.698737 12.363664 6.455003 7.739533 27 C 4.961884 8.047996 10.992292 4.852527 6.805859 28 C 6.066075 9.969957 13.456658 7.379930 8.786949 29 C 6.276553 9.405649 12.202992 6.021998 7.973790 30 C 6.749781 10.292102 13.387882 7.197645 8.895634 31 C 8.172932 11.679911 14.639788 8.425336 10.148635 32 H 2.789929 2.396223 6.055698 3.295273 4.034599 33 H 3.242025 3.870876 7.397705 2.523175 2.072585 34 H 3.183079 2.295503 6.430663 3.338914 2.055196 35 H 4.383792 4.981956 6.918655 2.504767 5.178038 36 H 4.821772 3.974724 5.431140 3.084287 5.112392 37 H 3.909451 4.677909 7.044331 3.827532 5.900462 38 H 5.133279 4.527337 6.308481 0.971594 2.521830 39 H 6.389696 4.478577 4.486996 2.327944 3.896561 40 H 6.934937 2.574046 2.602670 5.817251 4.982013 41 H 8.297133 5.180765 2.588447 4.749430 5.413320 42 H 5.647108 2.981000 5.845736 4.862680 2.124070 43 H 2.443400 6.794587 11.059114 6.061457 6.582271 44 H 7.928033 5.985940 6.572195 4.656731 3.121146 45 H 4.425354 8.665443 12.604219 6.935188 7.928491 46 H 4.888333 7.435140 10.071086 3.955087 6.193096 47 H 6.764522 10.821444 14.447253 8.406755 9.666786 48 H 7.096623 9.885387 12.317148 6.198111 8.323061 6 7 8 9 10 6 N 0.000000 7 N 5.196886 0.000000 8 N 7.020233 2.251859 0.000000 9 N 7.587846 10.899761 12.985642 0.000000 10 C 3.202615 2.956077 4.401437 10.332804 0.000000 11 C 2.478809 4.453133 5.824367 10.006184 1.553662 12 C 3.569092 2.419770 3.593870 10.412279 1.543442 13 C 4.633885 3.283418 4.146968 11.750780 1.526396 14 C 2.979963 5.376276 6.881309 10.008104 2.538848 15 C 1.294650 4.923410 6.453343 8.843724 2.525640 16 C 5.502638 4.074021 4.242202 12.867479 2.558221 17 C 5.432872 3.604967 4.521710 12.105154 2.540123 18 C 1.375531 6.057569 7.807895 6.845227 4.386993 19 C 6.824595 4.961435 4.703395 14.151185 3.846314 20 C 6.767749 4.572169 4.958222 13.449892 3.829258 21 C 6.074625 2.197277 1.320427 12.458138 3.520211 22 C 2.308910 6.449960 7.897881 7.754130 4.738846 23 C 7.344032 5.144966 5.023175 14.389970 4.310597 24 C 2.447436 6.825169 8.736488 5.378926 5.500124 25 C 6.502260 1.320401 1.351911 12.047954 4.057652 26 C 3.733359 7.962927 9.781455 4.820109 6.772084 27 C 2.818189 6.717643 8.812369 4.821393 5.579981 28 C 4.863641 8.856538 10.763732 3.501652 7.873690 29 C 4.199519 7.751407 9.888057 3.502529 6.870956 30 C 5.054204 8.765584 10.816685 2.586377 7.920917 31 C 6.446897 9.916379 11.992808 1.159385 9.239903 32 H 3.318488 4.918606 5.905949 10.903431 2.133195 33 H 3.005850 2.713999 4.196864 9.441287 2.149738 34 H 3.967117 3.295058 3.911309 11.014287 2.193989 35 H 2.723916 5.314273 7.082694 9.199339 2.808055 36 H 4.011813 5.450755 6.766582 10.952952 2.749578 37 H 3.221141 6.383588 7.831413 10.052888 3.485283 38 H 3.783602 2.023950 4.125047 9.695280 1.926942 39 H 5.189713 3.555156 4.896707 11.385669 2.706321 40 H 7.566467 5.763464 5.183455 15.002348 4.704786 41 H 7.498228 5.181108 5.599296 13.839549 4.699082 42 H 6.377503 3.221550 2.147886 13.017214 3.914274 43 H 3.348119 7.279102 8.621777 7.725363 5.746811 44 H 7.233329 2.096517 2.143750 12.294107 4.891554 45 H 4.093862 8.312095 9.965503 5.620250 7.048621 46 H 2.435369 6.021825 8.175373 5.638785 4.817296 47 H 5.827339 9.777622 11.616671 3.482228 8.843054 48 H 4.826259 7.940614 10.142412 3.483926 7.210609 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889888 3.056799 0.000000 15 C 1.499975 2.873251 3.846982 2.481472 0.000000 16 C 3.167484 3.064727 1.389845 3.845998 4.482390 17 C 3.535980 3.650481 1.392163 3.571555 4.870062 18 C 3.659461 4.392108 5.858624 4.258250 2.213720 19 C 4.437390 4.369082 2.443070 4.857122 5.814403 20 C 4.710036 4.805338 2.431539 4.633009 6.124470 21 C 4.792800 2.523592 3.431247 5.994653 5.373553 22 C 3.902226 4.469661 6.135491 4.769063 2.429543 23 C 5.049240 5.067669 2.784220 5.160253 6.495630 24 C 4.918050 5.531522 6.989424 5.287762 3.573275 25 C 5.581918 3.463282 3.999575 6.491097 6.155237 26 C 6.147020 6.637401 8.274606 6.576708 4.716043 27 C 5.189021 5.829615 7.006420 5.292703 4.106066 28 C 7.332582 7.778752 9.374328 7.634704 5.959443 29 C 6.546997 7.099593 8.271493 6.555891 5.487785 30 C 7.508753 7.985245 9.377575 7.629877 6.286344 31 C 8.880341 9.313649 10.674639 8.927693 7.694921 32 H 1.090598 2.804996 2.629304 2.153864 2.109321 33 H 2.846182 1.088576 3.443639 4.165104 2.622156 34 H 2.715322 1.085590 2.893386 4.194100 3.009566 35 H 2.152047 4.156550 3.521488 1.086941 2.716865 36 H 2.163905 4.222396 2.681848 1.088718 3.431826 37 H 2.157940 4.687454 3.995975 1.088480 2.727678 38 H 3.217063 2.425609 2.680743 3.752824 3.734840 39 H 3.713655 3.897880 2.124422 3.553969 4.883448 40 H 5.155265 5.039739 3.415726 5.649818 6.464269 41 H 5.584780 5.718845 3.413953 5.321951 6.973252 42 H 4.943214 2.859524 3.755230 6.230415 5.512341 43 H 4.933971 5.326175 7.128821 5.814203 3.485580 44 H 6.436500 4.442904 4.781825 7.211746 7.010091 45 H 6.334672 6.778304 8.536354 6.903492 4.844100 46 H 4.532830 5.264338 6.169645 4.508792 3.696784 47 H 8.270932 8.662821 10.352201 8.616747 6.853837 48 H 7.006267 7.558036 8.525040 6.865017 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742380 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407097 4.184573 6.827443 4.135667 4.806570 22 C 6.628386 7.217780 1.368491 7.981922 8.490685 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882772 7.712200 1.466539 9.226660 9.080719 25 C 4.524158 4.141752 7.339667 5.119424 4.773080 26 C 9.087948 9.062170 2.503222 10.448883 10.429416 27 C 8.080618 7.490828 2.473507 9.369339 8.856317 28 C 10.278253 10.049337 3.768726 11.629362 11.426800 29 C 9.395722 8.652398 3.749720 10.665850 10.004942 30 C 10.421185 9.870813 4.258879 11.732907 11.239281 31 C 11.763419 11.084571 5.685850 13.059125 12.440957 32 H 2.761758 3.825388 4.306044 3.978371 4.790941 33 H 4.117380 4.453923 3.620401 5.440110 5.704634 34 H 2.948043 4.201843 4.640101 4.234937 5.203983 35 H 4.565088 3.785433 4.040207 5.581745 4.945736 36 H 3.392019 2.932279 5.317088 4.167089 3.785124 37 H 4.566459 4.565660 4.302529 5.519613 5.515048 38 H 3.951714 2.849644 4.889357 4.998427 4.158086 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634298 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347051 4.695035 7.056100 4.011881 5.209888 43 H 7.540483 8.249444 2.209884 8.885545 9.510645 44 H 5.392274 4.655805 8.078523 5.858978 5.169126 45 H 9.207786 9.451641 2.733430 10.575117 10.796481 46 H 7.322542 6.538666 2.658011 8.563317 7.889386 47 H 11.205108 11.073951 4.641720 12.566687 12.451503 48 H 9.735473 8.736746 4.614400 10.947508 10.051567 21 22 23 24 25 21 C 0.000000 22 C 6.789143 0.000000 23 C 4.762088 8.798594 0.000000 24 C 7.882242 2.532677 9.735017 0.000000 25 C 2.086167 7.653697 5.206246 8.108706 0.000000 26 C 8.907668 3.020790 11.032395 1.398810 9.207543 27 C 8.111559 3.764152 9.684036 1.398536 7.999630 28 C 9.985970 4.400316 12.127092 2.417286 10.082405 29 C 9.280391 4.943583 10.909304 2.417778 8.988241 30 C 10.159293 5.203887 12.076009 2.792551 9.986377 31 C 11.412339 6.607491 13.340254 4.219542 11.096542 32 H 4.768276 4.222755 4.825179 5.677405 5.909051 33 H 3.240023 3.777741 6.089207 4.646090 3.879407 34 H 2.643094 4.398646 5.188976 5.923334 4.126216 35 H 6.313814 4.842000 5.709847 4.819752 6.491892 36 H 5.974133 5.788546 4.302591 6.341005 6.424101 37 H 6.864548 4.693789 5.912119 5.331230 7.509906 38 H 3.744701 5.587976 5.046307 5.588223 3.223233 39 H 4.671388 7.182130 3.363702 7.315516 4.221508 40 H 4.585871 8.498541 2.156134 9.954784 5.815724 41 H 5.639046 9.353117 2.136565 9.739184 5.283295 42 H 1.077135 6.816072 4.893421 8.224502 3.142609 43 H 7.505040 1.076257 9.765652 2.938771 8.437275 44 H 3.126886 8.501771 5.732307 8.719288 1.077002 45 H 9.007668 2.723252 11.278547 2.156183 9.526598 46 H 7.524671 4.024161 8.780432 2.138874 7.309473 47 H 10.823540 5.059513 13.114782 3.397059 10.978016 48 H 9.645377 5.881635 11.057972 3.397750 9.138369 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115555 8.060043 7.489735 8.366106 33 H 5.697486 4.984137 6.802444 6.215323 7.030230 34 H 6.919446 6.431239 8.153822 7.742842 8.521827 35 H 6.168271 4.571775 7.093157 5.752114 6.919111 36 H 7.648420 6.265812 8.688130 7.493880 8.624604 37 H 6.513111 5.466346 7.587186 6.705868 7.675091 38 H 6.888422 5.279160 7.749988 6.355878 7.521735 39 H 8.694027 6.916215 9.573255 7.985603 9.262338 40 H 11.120174 10.203273 12.349188 11.527137 12.540360 41 H 11.113081 9.382165 12.035768 10.451010 11.738710 42 H 9.184618 8.609307 10.342389 9.833654 10.642309 43 H 2.912380 4.307192 4.245362 5.305696 5.284011 44 H 9.820992 8.469936 10.594107 9.349991 10.381487 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347448 3.321926 0.000000 34 H 9.890985 2.564459 1.773120 0.000000 35 H 8.154585 3.051489 4.236477 4.682867 0.000000 36 H 9.893356 2.504636 4.716480 4.516011 1.771004 37 H 8.972739 2.479604 4.892106 4.822747 1.768409 38 H 8.692936 4.021731 2.539353 3.480363 3.449256 39 H 10.407874 4.271546 4.487454 4.651990 3.446743 40 H 13.893078 4.515337 6.118427 4.701978 6.465963 41 H 12.875878 5.759319 6.552773 6.205847 5.491406 42 H 11.941685 4.685878 3.632961 2.541509 6.705522 43 H 6.617418 5.156685 4.593958 5.158962 5.900076 44 H 11.403779 6.843410 4.766232 5.174157 7.101230 45 H 4.570839 6.836192 5.865035 6.895705 6.652790 46 H 4.586158 5.541061 4.534994 5.966375 3.686378 47 H 2.666694 8.938641 7.669730 8.971544 8.119381 48 H 2.667235 8.011643 6.727989 8.300473 5.950352 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930619 4.789796 0.000000 39 H 3.049353 4.601052 2.388800 0.000000 40 H 4.991454 6.190288 5.969481 4.938538 0.000000 41 H 4.431852 6.197467 4.713958 2.494737 4.285381 42 H 6.209044 6.989445 4.556521 5.338173 4.226652 43 H 6.830715 5.667188 6.563000 8.233764 9.336178 44 H 7.100966 8.264486 3.740769 4.579034 6.583837 45 H 7.983035 6.760866 7.384990 9.195114 11.159212 46 H 5.409486 4.816085 4.413019 5.909732 9.447326 47 H 9.682694 8.515723 8.761881 10.623756 13.249891 48 H 7.714780 7.085879 6.473772 7.966042 11.864710 41 42 43 44 45 41 H 0.000000 42 H 6.128428 0.000000 43 H 10.391950 7.462621 0.000000 44 H 5.479775 4.155134 9.288927 0.000000 45 H 11.553202 9.164782 2.250785 10.217486 0.000000 46 H 8.368604 8.082450 4.773566 7.752327 4.281213 47 H 13.082172 11.134997 4.694803 11.497455 2.449592 48 H 10.391735 10.284637 6.323476 9.390835 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897529 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1209068867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0810843024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 807 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2078 120. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000630 -0.000003439 -0.000002120 2 9 0.000000388 -0.000003640 -0.000000948 3 9 0.000000239 -0.000000253 -0.000000758 4 8 -0.000000199 0.000001436 0.000000678 5 7 -0.000000459 -0.000001936 0.000002566 6 7 0.000000336 0.000000225 -0.000001367 7 7 -0.000001123 -0.000000110 0.000004130 8 7 -0.000001242 -0.000002290 0.000004925 9 7 -0.000000440 0.000005277 0.000000747 10 6 0.000000124 -0.000000258 -0.000000167 11 6 0.000000567 -0.000000667 -0.000001905 12 6 -0.000000174 -0.000001895 0.000001382 13 6 0.000000079 -0.000000281 -0.000000319 14 6 0.000000762 0.000000976 -0.000003288 15 6 0.000000424 -0.000001091 -0.000001764 16 6 0.000000294 -0.000001921 -0.000000576 17 6 -0.000000121 0.000001304 -0.000000016 18 6 0.000000403 -0.000000665 -0.000001327 19 6 0.000000279 -0.000002005 -0.000000847 20 6 0.000000025 0.000001399 -0.000000114 21 6 -0.000000863 -0.000003017 0.000003997 22 6 0.000000529 -0.000002355 -0.000001703 23 6 0.000000111 -0.000000246 -0.000000824 24 6 0.000000186 0.000000669 -0.000000795 25 6 -0.000001078 -0.000000818 0.000005378 26 6 0.000000123 -0.000000067 -0.000000942 27 6 -0.000000038 0.000002601 -0.000000341 28 6 0.000000014 0.000001122 -0.000000231 29 6 -0.000000367 0.000003759 -0.000000163 30 6 -0.000000230 0.000003040 0.000000025 31 6 0.000000089 0.000004473 0.000000217 32 1 0.000000650 -0.000001919 -0.000002536 33 1 -0.000000362 -0.000001682 0.000001770 34 1 -0.000000098 -0.000003391 0.000000777 35 1 0.000000568 0.000002281 -0.000002698 36 1 0.000000775 0.000001347 -0.000003380 37 1 0.000001085 0.000000739 -0.000004622 38 1 -0.000000581 0.000001419 0.000001929 39 1 -0.000000215 0.000002642 0.000000406 40 1 0.000000399 -0.000003288 -0.000001229 41 1 -0.000000108 0.000002698 0.000000082 42 1 -0.000000626 -0.000004585 0.000003180 43 1 0.000000530 -0.000003433 -0.000001647 44 1 -0.000001559 0.000000341 0.000006390 45 1 0.000000391 -0.000001480 -0.000001302 46 1 -0.000000007 0.000003076 -0.000000425 47 1 0.000000155 0.000000650 -0.000000519 48 1 -0.000000264 0.000005253 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006390 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 0.000000364 RMS 0.000000059 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= 6.05D-11 DEPred=-5.55D-12 R=-1.09D+01 Trust test=-1.09D+01 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-4.20631602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49519 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64339 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.918453D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742510 -1.573116 2.602405 2 9 0 -3.555977 -0.942294 1.735034 3 9 0 -6.925324 -0.954880 -1.503844 4 8 0 -0.782268 0.312707 -1.216008 5 7 0 -2.180309 1.986196 0.808063 6 7 0 1.562391 -1.045267 0.237847 7 7 0 -1.971455 2.726883 -0.301202 8 7 0 -3.793222 3.458413 0.801930 9 7 0 8.655594 0.780341 -1.744333 10 6 0 -1.502351 -0.185889 -0.116552 11 6 0 -0.864616 -1.548194 0.272403 12 6 0 -1.373824 0.812798 1.053199 13 6 0 -2.968281 -0.396081 -0.486350 14 6 0 -0.773460 -2.475633 -0.936029 15 6 0 0.490717 -1.367142 0.889021 16 6 0 -3.929219 -0.766717 0.446869 17 6 0 -3.407837 -0.222461 -1.795840 18 6 0 2.654883 -0.936523 1.066534 19 6 0 -5.260991 -0.960888 0.140599 20 6 0 -4.735409 -0.407285 -2.156535 21 6 0 -3.275463 2.425725 1.441468 22 6 0 2.395068 -1.185932 2.386783 23 6 0 -5.638965 -0.773584 -1.176872 24 6 0 3.951087 -0.572950 0.484808 25 6 0 -2.963705 3.596885 -0.256556 26 6 0 5.120265 -0.544684 1.252201 27 6 0 4.025847 -0.245107 -0.872702 28 6 0 6.330443 -0.196287 0.684956 29 6 0 5.231517 0.103990 -1.451142 30 6 0 6.392612 0.130777 -0.673668 31 6 0 7.641082 0.489330 -1.264488 32 1 0 -1.520547 -1.988205 1.024432 33 1 0 -0.330079 1.111123 1.134414 34 1 0 -1.696986 0.379134 1.994479 35 1 0 -0.096411 -2.052480 -1.673584 36 1 0 -1.753592 -2.609430 -1.390722 37 1 0 -0.395683 -3.450285 -0.632505 38 1 0 -1.018350 1.250886 -1.305890 39 1 0 -2.679177 0.058535 -2.541322 40 1 0 -5.972367 -1.243694 0.900808 41 1 0 -5.069623 -0.271730 -3.174095 42 1 0 -3.644230 1.973876 2.347042 43 1 0 3.069491 -1.163912 3.225233 44 1 0 -3.084440 4.355396 -1.011550 45 1 0 5.089838 -0.802500 2.301309 46 1 0 3.122189 -0.267638 -1.463138 47 1 0 7.229066 -0.178219 1.284214 48 1 0 5.281156 0.356830 -2.500343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430267 0.000000 3 F 8.720045 4.673648 0.000000 4 O 4.523445 4.239946 6.279073 0.000000 5 N 4.942796 3.365678 6.042351 2.975223 0.000000 6 N 2.557727 5.333842 8.665043 3.074933 4.850023 7 N 5.855470 4.485513 6.288286 2.842409 1.350076 8 N 7.009341 4.504796 5.882501 4.799311 2.183792 9 N 9.330047 12.813896 15.679089 9.464198 11.197571 10 C 3.789001 2.866688 5.650183 1.405675 2.456114 11 C 2.830616 3.122472 6.343442 2.384345 3.809185 12 C 3.545630 2.882193 6.362570 2.397776 1.444774 13 C 4.969486 2.361838 4.123801 2.411107 2.823411 14 C 3.953887 4.150676 6.362432 2.802375 4.992895 15 C 1.743993 4.155956 7.803424 2.978847 4.287868 16 C 5.207847 1.352592 3.580129 3.719358 3.281415 17 C 6.196306 3.606546 3.604776 2.741573 3.628402 18 C 2.534033 6.246736 9.919049 4.310983 5.655808 19 C 6.517464 2.334446 2.339708 4.849886 4.315254 20 C 7.349440 4.101414 2.349807 4.126779 4.587606 21 C 5.786416 3.392406 5.781422 4.212250 1.339310 22 C 1.710950 5.991583 10.102478 5.032046 5.786953 23 C 7.459586 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619415 11.063314 5.107035 6.651897 25 C 6.974138 4.992130 6.161876 4.057715 2.083613 26 C 4.695260 8.698759 12.363667 6.455004 7.739573 27 C 4.961883 8.048007 10.992282 4.852524 6.805884 28 C 6.066075 9.969980 13.456659 7.379932 8.786995 29 C 6.276552 9.405662 12.202982 6.021998 7.973824 30 C 6.749781 10.292120 13.387877 7.197647 8.895677 31 C 8.172933 11.679932 14.639781 8.425340 10.148684 32 H 2.789933 2.396219 6.055704 3.295273 4.034596 33 H 3.242003 3.870877 7.397704 2.523178 2.072585 34 H 3.183080 2.295502 6.430658 3.338914 2.055196 35 H 4.383796 4.981946 6.918641 2.504772 5.178041 36 H 4.821778 3.974705 5.431127 3.084296 5.112389 37 H 3.909462 4.677897 7.044323 3.827536 5.900462 38 H 5.133263 4.527340 6.308481 0.971594 2.521830 39 H 6.389692 4.478577 4.486996 2.327944 3.896553 40 H 6.934950 2.574046 2.602669 5.817252 4.982017 41 H 8.297136 5.180765 2.588447 4.749430 5.413313 42 H 5.647110 2.981005 5.845726 4.862678 2.124070 43 H 2.443400 6.794604 11.059122 6.061441 6.582271 44 H 7.928018 5.985949 6.572197 4.656730 3.121146 45 H 4.425355 8.665468 12.604226 6.935188 7.928534 46 H 4.888332 7.435144 10.071071 3.955080 6.193110 47 H 6.764523 10.821470 14.447257 8.406759 9.666838 48 H 7.096622 9.885397 12.317133 6.198111 8.323092 6 7 8 9 10 6 N 0.000000 7 N 5.196900 0.000000 8 N 7.020251 2.251859 0.000000 9 N 7.587846 10.899809 12.985705 0.000000 10 C 3.202620 2.956078 4.401436 10.332817 0.000000 11 C 2.478809 4.453134 5.824367 10.006183 1.553662 12 C 3.569113 2.419770 3.593870 10.412323 1.543442 13 C 4.633886 3.283420 4.146965 11.750786 1.526396 14 C 2.979955 5.376279 6.881306 10.008086 2.538848 15 C 1.294650 4.923410 6.453348 8.843724 2.525639 16 C 5.502642 4.074027 4.242204 12.867490 2.558222 17 C 5.432869 3.604965 4.521700 12.105149 2.540123 18 C 1.375531 6.057578 7.807914 6.845227 4.386996 19 C 6.824597 4.961441 4.703396 14.151191 3.846314 20 C 6.767745 4.572168 4.958211 13.449883 3.829258 21 C 6.074646 2.197278 1.320427 12.458200 3.520211 22 C 2.308909 6.449954 7.897887 7.754130 4.738844 23 C 7.344030 5.144968 5.023169 14.389966 4.310597 24 C 2.447435 6.825190 8.736519 5.378927 5.500130 25 C 6.502274 1.320400 1.351911 12.048009 4.057652 26 C 3.733358 7.962959 9.781502 4.820109 6.772094 27 C 2.818189 6.717661 8.812394 4.821394 5.579986 28 C 4.863640 8.856577 10.763787 3.501653 7.873702 29 C 4.199518 7.751435 9.888094 3.502530 6.870963 30 C 5.054203 8.765621 10.816735 2.586377 7.920927 31 C 6.446896 9.916422 11.992866 1.159385 9.239915 32 H 3.318487 4.918606 5.905947 10.903428 2.133195 33 H 3.005877 2.713999 4.196865 9.441341 2.149739 34 H 3.967142 3.295058 3.911309 11.014336 2.193988 35 H 2.723907 5.314277 7.082692 9.199319 2.808056 36 H 4.011806 5.450758 6.766575 10.952933 2.749579 37 H 3.221130 6.383590 7.831410 10.052859 3.485283 38 H 3.783605 2.023951 4.125045 9.695300 1.926942 39 H 5.189708 3.555150 4.896693 11.385659 2.706321 40 H 7.566470 5.763471 5.183460 15.002358 4.704787 41 H 7.498222 5.181105 5.599281 13.839533 4.699082 42 H 6.377526 3.221551 2.147887 13.017279 3.914273 43 H 3.348119 7.279091 8.621781 7.725364 5.746807 44 H 7.233339 2.096517 2.143749 12.294161 4.891554 45 H 4.093860 8.312128 9.965554 5.620251 7.048632 46 H 2.435370 6.021833 8.175384 5.638785 4.817297 47 H 5.827337 9.777667 11.616735 3.482229 8.843068 48 H 4.826259 7.940640 10.142444 3.483927 7.210615 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526028 3.889890 3.056794 0.000000 15 C 1.499974 2.873257 3.846983 2.481471 0.000000 16 C 3.167482 3.064727 1.389845 3.845987 4.482393 17 C 3.535982 3.650478 1.392163 3.571555 4.870061 18 C 3.659461 4.392127 5.858626 4.258245 2.213720 19 C 4.437389 4.369081 2.443070 4.857110 5.814407 20 C 4.710038 4.805335 2.431539 4.633006 6.124470 21 C 4.792800 2.523592 3.431243 5.994650 5.373561 22 C 3.902227 4.469666 6.135493 4.769064 2.429543 23 C 5.049241 5.067668 2.784220 5.160244 6.495631 24 C 4.918049 5.531550 6.989427 5.287752 3.573274 25 C 5.581918 3.463282 3.999575 6.491097 6.155237 26 C 6.147018 6.637436 8.274613 6.576694 4.716042 27 C 5.189020 5.829640 7.006418 5.292694 4.106066 28 C 7.332580 7.778791 9.374335 7.634687 5.959442 29 C 6.546995 7.099624 8.271492 6.555878 5.487784 30 C 7.508751 7.985283 9.377579 7.629861 6.286344 31 C 8.880339 9.313690 10.674645 8.927676 7.694921 32 H 1.090598 2.804991 2.629308 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165110 2.622160 34 H 2.715323 1.085590 2.893382 4.194100 3.009578 35 H 2.152047 4.156555 3.521480 1.086941 2.716864 36 H 2.163905 4.222395 2.681842 1.088718 3.431826 37 H 2.157940 4.687455 3.995971 1.088480 2.727678 38 H 3.217062 2.425610 2.680742 3.752827 3.734835 39 H 3.713659 3.897876 2.124422 3.553974 4.883445 40 H 5.155263 5.039740 3.415726 5.649804 6.464274 41 H 5.584783 5.718842 3.413953 5.321950 6.973250 42 H 4.943214 2.859524 3.755225 6.230410 5.512351 43 H 4.933971 5.326177 7.128822 5.814205 3.485580 44 H 6.436500 4.442904 4.781826 7.211747 7.010090 45 H 6.334670 6.778340 8.536364 6.903477 4.844099 46 H 4.532829 5.264354 6.169639 4.508788 3.696784 47 H 8.270930 8.662863 10.352211 8.616729 6.853836 48 H 7.006265 7.558064 8.525038 6.865005 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615377 6.742376 0.000000 19 C 1.380261 2.780153 7.969881 0.000000 20 C 2.748971 1.388059 8.079893 2.420648 0.000000 21 C 3.407098 4.184564 6.827466 4.135666 4.806560 22 C 6.628395 7.217778 1.368491 7.981931 8.490685 23 C 2.357925 2.380082 8.593447 1.383357 1.382146 24 C 7.882780 7.712196 1.466538 9.226666 9.080713 25 C 4.524163 4.141746 7.339679 5.119429 4.773074 26 C 9.087961 9.062169 2.503222 10.448893 10.429414 27 C 8.080621 7.490819 2.473506 9.369338 8.856306 28 C 10.278266 10.049335 3.768726 11.629372 11.426797 29 C 9.395726 8.652389 3.749720 10.665849 10.004929 30 C 10.421194 9.870808 4.258878 11.732912 11.239273 31 C 11.763429 11.084565 5.685851 13.059130 12.440948 32 H 2.761760 3.825396 4.306044 3.978375 4.790950 33 H 4.117380 4.453923 3.620422 5.440110 5.704634 34 H 2.948040 4.201838 4.640129 4.234933 5.203978 35 H 4.565077 3.785427 4.040201 5.581731 4.945727 36 H 3.392003 2.932281 5.317083 4.167071 3.785122 37 H 4.566450 4.565662 4.302520 5.519602 5.515047 38 H 3.951715 2.849641 4.889355 4.998428 4.158084 39 H 3.342594 1.079652 6.516054 3.859753 2.143161 40 H 2.146630 3.858968 8.634307 1.078866 3.402497 41 H 3.828435 2.159525 8.837017 3.390982 1.079585 42 H 3.347048 4.695024 7.056128 4.011876 5.209876 43 H 7.540492 8.249441 2.209884 8.885557 9.510645 44 H 5.392280 4.655800 8.078531 5.858985 5.169122 45 H 9.207803 9.451643 2.733430 10.575132 10.796483 46 H 7.322539 6.538653 2.658011 8.563310 7.889370 47 H 11.205125 11.073952 4.641720 12.566701 12.451502 48 H 9.735473 8.736734 4.614400 10.947504 10.051550 21 22 23 24 25 21 C 0.000000 22 C 6.789153 0.000000 23 C 4.762082 8.798599 0.000000 24 C 7.882276 2.532677 9.735016 0.000000 25 C 2.086167 7.653694 5.206246 8.108730 0.000000 26 C 8.907716 3.020791 11.032399 1.398810 9.207580 27 C 8.111588 3.764151 9.684029 1.398536 7.999649 28 C 9.986025 4.400317 12.127094 2.417286 10.082450 29 C 9.280428 4.943582 10.909296 2.417778 8.988271 30 C 10.159343 5.203887 12.076006 2.792551 9.986419 31 C 11.412395 6.607491 13.340250 4.219542 11.096591 32 H 4.768274 4.222757 4.825186 5.677404 5.909050 33 H 3.240023 3.777739 6.089207 4.646124 3.879407 34 H 2.643094 4.398663 5.188971 5.923369 4.126216 35 H 6.313814 4.841999 5.709834 4.819741 6.491893 36 H 5.974126 5.788546 4.302579 6.340996 6.424100 37 H 6.864546 4.693792 5.912113 5.331214 7.509906 38 H 3.744700 5.587963 5.046307 5.588227 3.223232 39 H 4.671377 7.182122 3.363702 7.315507 4.221497 40 H 4.585874 8.498554 2.156134 9.954792 5.815732 41 H 5.639034 9.353114 2.136565 9.739174 5.283286 42 H 1.077136 6.816090 4.893412 8.224541 3.142609 43 H 7.505049 1.076257 9.765659 2.938771 8.437269 44 H 3.126886 8.501764 5.732309 8.719307 1.077002 45 H 9.007720 2.723254 11.278555 2.156183 9.526638 46 H 7.524686 4.024160 8.780419 2.138874 7.309480 47 H 10.823603 5.059514 13.114787 3.397059 10.978068 48 H 9.645410 5.881634 11.057960 3.397750 9.138397 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397614 0.000000 31 C 3.709100 3.709826 2.447075 2.447311 1.426992 32 H 6.799707 6.115554 8.060041 7.489733 8.366104 33 H 5.697528 4.984171 6.802491 6.215365 7.030278 34 H 6.919489 6.431269 8.153869 7.742878 8.521870 35 H 6.168255 4.571764 7.093139 5.752100 6.919094 36 H 7.648407 6.265803 8.688114 7.493867 8.624589 37 H 6.513088 5.466332 7.587159 6.705849 7.675066 38 H 6.888432 5.279164 7.750003 6.355888 7.521749 39 H 8.694020 6.916202 9.573248 7.985590 9.262327 40 H 11.120188 10.203274 12.349202 11.527139 12.540368 41 H 11.113075 9.382148 12.035759 10.450992 11.738696 42 H 9.184672 8.609339 10.342449 9.833695 10.642363 43 H 2.912383 4.307190 4.245363 5.305696 5.284011 44 H 9.821025 8.469952 10.594148 9.350018 10.381526 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140646 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762826 0.000000 33 H 8.347500 3.321919 0.000000 34 H 9.891032 2.564453 1.773120 0.000000 35 H 8.154566 3.051489 4.236489 4.682870 0.000000 36 H 9.893338 2.504636 4.716484 4.516005 1.771004 37 H 8.972711 2.479604 4.892111 4.822746 1.768408 38 H 8.692953 4.021730 2.539357 3.480364 3.449261 39 H 10.407864 4.271554 4.487454 4.651986 3.446743 40 H 13.893087 4.515339 6.118427 4.701975 6.465948 41 H 12.875862 5.759328 6.552772 6.205841 5.491397 42 H 11.941745 4.685875 3.632961 2.541508 6.705520 43 H 6.617419 5.156688 4.593951 5.158978 5.900076 44 H 11.403826 6.843410 4.766232 5.174157 7.101231 45 H 4.570840 6.836190 5.865075 6.895751 6.652774 46 H 4.586159 5.541061 4.535021 5.966396 3.686372 47 H 2.666695 8.938639 7.669780 8.971596 8.119362 48 H 2.667235 8.011641 6.728029 8.300506 5.950339 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930626 4.789799 0.000000 39 H 3.049365 4.601059 2.388795 0.000000 40 H 4.991433 6.190275 5.969483 4.938538 0.000000 41 H 4.431854 6.197468 4.713954 2.494736 4.285381 42 H 6.209033 6.989441 4.556520 5.338161 4.226650 43 H 6.830717 5.667193 6.562985 8.233755 9.336194 44 H 7.100967 8.264487 3.740768 4.579023 6.583847 45 H 7.983021 6.760841 7.385001 9.195111 11.159231 46 H 5.409481 4.816079 4.413016 5.909714 9.447321 47 H 9.682676 8.515693 8.761898 10.623750 13.249909 48 H 7.714768 7.085862 6.473781 7.966026 11.864708 41 42 43 44 45 41 H 0.000000 42 H 6.128414 0.000000 43 H 10.391947 7.462639 0.000000 44 H 5.479768 4.155135 9.288916 0.000000 45 H 11.553200 9.164841 2.250790 10.217522 0.000000 46 H 8.368583 8.082468 4.773563 7.752330 4.281213 47 H 13.082165 11.135066 4.694806 11.497505 2.449593 48 H 10.391712 10.284674 6.323475 9.390859 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897531 0.0621763 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1202667617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0804441761 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1140. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1140. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2783 2559. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003346 -0.000002079 2 9 0.000000328 -0.000003576 -0.000001039 3 9 0.000000210 -0.000000243 -0.000000806 4 8 -0.000000213 0.000001441 0.000000616 5 7 -0.000001002 -0.000001817 0.000003465 6 7 0.000000369 0.000000195 -0.000001475 7 7 -0.000000766 -0.000000613 0.000003906 8 7 -0.000000969 -0.000002593 0.000005477 9 7 -0.000000381 0.000005386 0.000000717 10 6 -0.000000017 -0.000000471 0.000000027 11 6 0.000000366 -0.000000598 -0.000002055 12 6 -0.000000253 -0.000001827 0.000001405 13 6 -0.000000016 -0.000000346 -0.000000097 14 6 0.000000759 0.000001013 -0.000003229 15 6 0.000000582 -0.000001101 -0.000001719 16 6 0.000000080 -0.000001975 -0.000000807 17 6 0.000000068 0.000001330 0.000000112 18 6 0.000000142 -0.000000535 -0.000001317 19 6 0.000000483 -0.000001911 -0.000000917 20 6 -0.000000142 0.000001363 -0.000000210 21 6 -0.000000581 -0.000003227 0.000003472 22 6 0.000000494 -0.000002675 -0.000001485 23 6 0.000000155 -0.000000304 -0.000000391 24 6 0.000000246 0.000000663 -0.000000981 25 6 -0.000001566 -0.000000298 0.000005217 26 6 0.000000359 0.000000000 -0.000000879 27 6 0.000000054 0.000002598 -0.000000590 28 6 0.000000140 0.000001264 -0.000000770 29 6 0.000000086 0.000003756 0.000000175 30 6 -0.000000025 0.000003137 -0.000000134 31 6 -0.000000668 0.000004169 0.000000608 32 1 0.000000709 -0.000001924 -0.000002526 33 1 -0.000000338 -0.000001675 0.000001689 34 1 0.000000010 -0.000003333 0.000000636 35 1 0.000000565 0.000002294 -0.000002694 36 1 0.000000774 0.000001333 -0.000003377 37 1 0.000001096 0.000000752 -0.000004631 38 1 -0.000000513 0.000001510 0.000001906 39 1 -0.000000164 0.000002612 0.000000315 40 1 0.000000477 -0.000003239 -0.000001299 41 1 -0.000000144 0.000002701 -0.000000020 42 1 -0.000000489 -0.000004376 0.000002870 43 1 0.000000553 -0.000003430 -0.000001655 44 1 -0.000001552 0.000000407 0.000006286 45 1 0.000000342 -0.000001474 -0.000001200 46 1 -0.000000026 0.000003073 -0.000000382 47 1 0.000000043 0.000000672 -0.000000513 48 1 -0.000000323 0.000005239 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006286 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 0.000000449 RMS 0.000000083 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -2.77D-11 DEPred=-8.92D-12 R= 3.11D+00 Trust test= 3.11D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-8.39885894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49519 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 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R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64339 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 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0.00939 D103 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13306 0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.553942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742500 -1.573190 2.602382 2 9 0 -3.555961 -0.942254 1.735047 3 9 0 -6.925349 -0.954842 -1.503787 4 8 0 -0.782275 0.312671 -1.216047 5 7 0 -2.180266 1.986190 0.808037 6 7 0 1.562382 -1.045283 0.237837 7 7 0 -1.971435 2.726860 -0.301243 8 7 0 -3.793151 3.458437 0.801941 9 7 0 8.655572 0.780441 -1.744282 10 6 0 -1.502347 -0.185908 -0.116576 11 6 0 -0.864625 -1.548218 0.272381 12 6 0 -1.373789 0.812786 1.053165 13 6 0 -2.968286 -0.396084 -0.486352 14 6 0 -0.773476 -2.475660 -0.936049 15 6 0 0.490708 -1.367179 0.889002 16 6 0 -3.929218 -0.766691 0.446885 17 6 0 -3.407855 -0.222482 -1.795840 18 6 0 2.654871 -0.936552 1.066528 19 6 0 -5.260996 -0.960847 0.140635 20 6 0 -4.735435 -0.407293 -2.156515 21 6 0 -3.275391 2.425746 1.441472 22 6 0 2.395056 -1.185996 2.386771 23 6 0 -5.638984 -0.773560 -1.176834 24 6 0 3.951074 -0.572955 0.484813 25 6 0 -2.963667 3.596882 -0.256574 26 6 0 5.120244 -0.544661 1.252218 27 6 0 4.025841 -0.245112 -0.872696 28 6 0 6.330420 -0.196238 0.684985 29 6 0 5.231509 0.104010 -1.451124 30 6 0 6.392595 0.130824 -0.673639 31 6 0 7.641062 0.489406 -1.264446 32 1 0 -1.520561 -1.988222 1.024411 33 1 0 -0.330038 1.111099 1.134358 34 1 0 -1.696937 0.379131 1.994454 35 1 0 -0.096420 -2.052516 -1.673603 36 1 0 -1.753609 -2.609446 -1.390745 37 1 0 -0.395712 -3.450316 -0.632522 38 1 0 -1.018351 1.250851 -1.305935 39 1 0 -2.679200 0.058491 -2.541336 40 1 0 -5.972367 -1.243628 0.900857 41 1 0 -5.069659 -0.271750 -3.174074 42 1 0 -3.644138 1.973914 2.347063 43 1 0 3.069479 -1.163993 3.225222 44 1 0 -3.084413 4.355386 -1.011574 45 1 0 5.089812 -0.802473 2.301327 46 1 0 3.122189 -0.267662 -1.463141 47 1 0 7.229037 -0.178148 1.284252 48 1 0 5.281154 0.356850 -2.500326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430251 0.000000 3 F 8.720028 4.673647 0.000000 4 O 4.523473 4.239945 6.279072 0.000000 5 N 4.942815 3.365661 6.042352 2.975225 0.000000 6 N 2.557727 5.333825 8.665046 3.074936 4.849987 7 N 5.855503 4.485488 6.288267 2.842407 1.350076 8 N 7.009350 4.504778 5.882523 4.799322 2.183792 9 N 9.330047 12.813858 15.679100 9.464185 11.197479 10 C 3.789013 2.866688 5.650183 1.405675 2.456114 11 C 2.830614 3.122479 6.343442 2.384346 3.809184 12 C 3.545649 2.882187 6.362573 2.397775 1.444774 13 C 4.969486 2.361838 4.123801 2.411107 2.823412 14 C 3.953875 4.150700 6.362449 2.802368 4.992895 15 C 1.743993 4.155946 7.803421 2.978861 4.287860 16 C 5.207836 1.352592 3.580129 3.719357 3.281406 17 C 6.196306 3.606545 3.604776 2.741573 3.628413 18 C 2.534032 6.246711 9.919046 4.310995 5.655775 19 C 6.517448 2.334446 2.339707 4.849885 4.315247 20 C 7.349434 4.101414 2.349807 4.126779 4.587616 21 C 5.786419 3.392393 5.781446 4.212259 1.339309 22 C 1.710950 5.991558 10.102467 5.032070 5.786945 23 C 7.459573 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619386 11.063316 5.107039 6.651844 25 C 6.974163 4.992106 6.161871 4.057721 2.083613 26 C 4.695259 8.698721 12.363662 6.455004 7.739506 27 C 4.961884 8.047985 10.992296 4.852524 6.805831 28 C 6.066075 9.969941 13.456658 7.379928 8.786917 29 C 6.276553 9.405636 12.202998 6.021993 7.973758 30 C 6.749782 10.292086 13.387885 7.197641 8.895600 31 C 8.172932 11.679895 14.639791 8.425330 10.148598 32 H 2.789926 2.396228 6.055691 3.295273 4.034598 33 H 3.242043 3.870874 7.397705 2.523174 2.072585 34 H 3.183079 2.295500 6.430666 3.338913 2.055196 35 H 4.383787 4.981967 6.918670 2.504768 5.178040 36 H 4.821768 3.974743 5.431151 3.084280 5.112392 37 H 3.909441 4.677920 7.044335 3.827532 5.900461 38 H 5.133298 4.527333 6.308474 0.971594 2.521834 39 H 6.389698 4.478577 4.486996 2.327944 3.896570 40 H 6.934928 2.574046 2.602669 5.817251 4.982005 41 H 8.297131 5.180765 2.588447 4.749430 5.413326 42 H 5.647099 2.981002 5.845768 4.862688 2.124070 43 H 2.443400 6.794575 11.059107 6.061469 6.582268 44 H 7.928048 5.985923 6.572183 4.656736 3.121146 45 H 4.425355 8.665426 12.604214 6.935191 7.928467 46 H 4.888333 7.435131 10.071093 3.955083 6.193071 47 H 6.764523 10.821426 14.447251 8.406754 9.666753 48 H 7.096623 9.885376 12.317156 6.198103 8.323028 6 7 8 9 10 6 N 0.000000 7 N 5.196878 0.000000 8 N 7.020217 2.251859 0.000000 9 N 7.587846 10.899733 12.985593 0.000000 10 C 3.202608 2.956073 4.401444 10.332792 0.000000 11 C 2.478810 4.453130 5.824370 10.006185 1.553662 12 C 3.569073 2.419770 3.593870 10.412244 1.543442 13 C 4.633882 3.283407 4.146979 11.750774 1.526396 14 C 2.979970 5.376272 6.881319 10.008116 2.538849 15 C 1.294650 4.923412 6.453340 8.843724 2.525640 16 C 5.502634 4.074004 4.242203 12.867470 2.558222 17 C 5.432872 3.604960 4.521734 12.105156 2.540123 18 C 1.375531 6.057565 7.807876 6.845227 4.386989 19 C 6.824593 4.961416 4.703399 14.151179 3.846314 20 C 6.767751 4.572159 4.958248 13.449896 3.829258 21 C 6.074606 2.197277 1.320427 12.458087 3.520218 22 C 2.308910 6.449969 7.897870 7.754130 4.738847 23 C 7.344032 5.144950 5.023191 14.389971 4.310597 24 C 2.447436 6.825158 8.736459 5.378926 5.500116 25 C 6.502251 1.320401 1.351911 12.047918 4.057654 26 C 3.733360 7.962915 9.781419 4.820109 6.772077 27 C 2.818189 6.717626 8.812339 4.821393 5.579972 28 C 4.863641 8.856520 10.763690 3.501653 7.873681 29 C 4.199519 7.751385 9.888021 3.502529 6.870946 30 C 5.054204 8.765562 10.816643 2.586377 7.920906 31 C 6.446897 9.916354 11.992762 1.159385 9.239891 32 H 3.318489 4.918602 5.905950 10.903432 2.133194 33 H 3.005826 2.714004 4.196861 9.441245 2.149738 34 H 3.967093 3.295058 3.911307 11.014248 2.193988 35 H 2.723921 5.314272 7.082707 9.199349 2.808057 36 H 4.011817 5.450746 6.766595 10.952962 2.749577 37 H 3.221155 6.383585 7.831420 10.052913 3.485283 38 H 3.783603 2.023950 4.125056 9.695269 1.926941 39 H 5.189715 3.555157 4.896736 11.385674 2.706321 40 H 7.566464 5.763443 5.183453 15.002340 4.704787 41 H 7.498231 5.181102 5.599327 13.839559 4.699083 42 H 6.377479 3.221550 2.147886 13.017156 3.914284 43 H 3.348119 7.279114 8.621765 7.725363 5.746813 44 H 7.233323 2.096517 2.143750 12.294077 4.891554 45 H 4.093863 8.312086 9.965468 5.620250 7.048615 46 H 2.435368 6.021809 8.175350 5.638784 4.817288 47 H 5.827339 9.777604 11.616626 3.482229 8.843045 48 H 4.826259 7.940589 10.142377 3.483925 7.210599 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889887 3.056804 0.000000 15 C 1.499975 2.873246 3.846981 2.481472 0.000000 16 C 3.167486 3.064726 1.389845 3.846009 4.482388 17 C 3.535977 3.650484 1.392163 3.571555 4.870062 18 C 3.659461 4.392091 5.858621 4.258255 2.213720 19 C 4.437392 4.369081 2.443070 4.857133 5.814401 20 C 4.710034 4.805341 2.431540 4.633012 6.124469 21 C 4.792803 2.523592 3.431260 5.994662 5.373547 22 C 3.902226 4.469656 6.135490 4.769063 2.429543 23 C 5.049240 5.067670 2.784220 5.160261 6.495629 24 C 4.918050 5.531498 6.989420 5.287770 3.573275 25 C 5.581919 3.463282 3.999575 6.491101 6.155238 26 C 6.147021 6.637375 8.274601 6.576717 4.716043 27 C 5.189022 5.829588 7.006417 5.292713 4.106066 28 C 7.332582 7.778722 9.374322 7.634714 5.959443 29 C 6.546997 7.099562 8.271488 6.555902 5.487785 30 C 7.508753 7.985214 9.377569 7.629888 6.286344 31 C 8.880341 9.313616 10.674633 8.927705 7.694921 32 H 1.090598 2.804997 2.629299 2.153865 2.109320 33 H 2.846182 1.088576 3.443640 4.165101 2.622153 34 H 2.715319 1.085590 2.893387 4.194099 3.009554 35 H 2.152047 4.156547 3.521497 1.086941 2.716864 36 H 2.163905 4.222396 2.681854 1.088718 3.431827 37 H 2.157940 4.687453 3.995977 1.088480 2.727680 38 H 3.217064 2.425611 2.680738 3.752821 3.734848 39 H 3.713650 3.897884 2.124422 3.553963 4.883449 40 H 5.155268 5.039738 3.415726 5.649831 6.464267 41 H 5.584777 5.718849 3.413953 5.321951 6.973252 42 H 4.943219 2.859524 3.755251 6.230428 5.512331 43 H 4.933971 5.326172 7.128820 5.814202 3.485579 44 H 6.436500 4.442905 4.781821 7.211749 7.010094 45 H 6.334673 6.778282 8.536349 6.903500 4.844101 46 H 4.532830 5.264312 6.169644 4.508801 3.696783 47 H 8.270933 8.662791 10.352194 8.616757 6.853837 48 H 7.006267 7.558004 8.525037 6.865028 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615364 6.742381 0.000000 19 C 1.380260 2.780153 7.969870 0.000000 20 C 2.748971 1.388059 8.079898 2.420648 0.000000 21 C 3.407103 4.184596 6.827418 4.135676 4.806594 22 C 6.628380 7.217781 1.368491 7.981914 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882764 7.712201 1.466539 9.226655 9.080721 25 C 4.524148 4.141760 7.339659 5.119413 4.773086 26 C 9.087938 9.062171 2.503222 10.448875 10.429417 27 C 8.080613 7.490831 2.473507 9.369337 8.856323 28 C 10.278243 10.049338 3.768726 11.629354 11.426802 29 C 9.395716 8.652401 3.749720 10.665847 10.004947 30 C 10.421177 9.870815 4.258879 11.732901 11.239285 31 C 11.763410 11.084572 5.685850 13.059119 12.440962 32 H 2.761757 3.825380 4.306044 3.978369 4.790933 33 H 4.117379 4.453925 3.620382 5.440109 5.704636 34 H 2.948043 4.201846 4.640076 4.234938 5.203987 35 H 4.565101 3.785442 4.040210 5.581760 4.945747 36 H 3.392035 2.932274 5.317092 4.167106 3.785125 37 H 4.566467 4.565657 4.302539 5.519621 5.515047 38 H 3.951708 2.849640 4.889364 4.998420 4.158081 39 H 3.342594 1.079652 6.516065 3.859752 2.143162 40 H 2.146629 3.858968 8.634291 1.078866 3.402497 41 H 3.828435 2.159526 8.837027 3.390982 1.079585 42 H 3.347068 4.695064 7.056068 4.011904 5.209922 43 H 7.540475 8.249446 2.209884 8.885536 9.510645 44 H 5.392261 4.655809 8.078520 5.858962 5.169127 45 H 9.207776 9.451641 2.733431 10.575108 10.796481 46 H 7.322539 6.538671 2.658011 8.563317 7.889393 47 H 11.205097 11.073951 4.641720 12.566678 12.451504 48 H 9.735468 8.736750 4.614400 10.947507 10.051575 21 22 23 24 25 21 C 0.000000 22 C 6.789127 0.000000 23 C 4.762107 8.798590 0.000000 24 C 7.882208 2.532677 9.735016 0.000000 25 C 2.086167 7.653699 5.206242 8.108690 0.000000 26 C 8.907628 3.020790 11.032392 1.398810 9.207522 27 C 8.111526 3.764153 9.684039 1.398536 7.999609 28 C 9.985924 4.400317 12.127090 2.417286 10.082379 29 C 9.280351 4.943583 10.909307 2.417778 8.988216 30 C 10.159248 5.203887 12.076010 2.792551 9.986348 31 C 11.412290 6.607491 13.340254 4.219542 11.096509 32 H 4.768279 4.222754 4.825173 5.677405 5.909049 33 H 3.240018 3.777741 6.089208 4.646060 3.879408 34 H 2.643092 4.398630 5.188979 5.923303 4.126215 35 H 6.313824 4.841998 5.709862 4.819758 6.491900 36 H 5.974147 5.788545 4.302601 6.341011 6.424103 37 H 6.864555 4.693790 5.912123 5.331247 7.509909 38 H 3.744710 5.587991 5.046301 5.588223 3.223239 39 H 4.671413 7.182135 3.363702 7.315521 4.221524 40 H 4.585875 8.498531 2.156133 9.954777 5.815708 41 H 5.639074 9.353118 2.136565 9.739190 5.283306 42 H 1.077135 6.816045 4.893452 8.224461 3.142609 43 H 7.505022 1.076257 9.765647 2.938771 8.437280 44 H 3.126887 8.501778 5.732297 8.719277 1.077002 45 H 9.007629 2.723252 11.278542 2.156183 9.526579 46 H 7.524644 4.024162 8.780436 2.138874 7.309457 47 H 10.823492 5.059513 13.114779 3.397059 10.977988 48 H 9.645339 5.881636 11.057977 3.397750 9.138342 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799710 6.115556 8.060044 7.489736 8.366108 33 H 5.697457 4.984101 6.802410 6.215284 7.030192 34 H 6.919413 6.431207 8.153786 7.742808 8.521791 35 H 6.168277 4.571783 7.093164 5.752124 6.919120 36 H 7.648428 6.265820 8.688139 7.493888 8.624614 37 H 6.513129 5.466366 7.587206 6.705890 7.675113 38 H 6.888423 5.279155 7.749986 6.355870 7.521728 39 H 8.694031 6.916221 9.573259 7.985609 9.262343 40 H 11.120163 10.203269 12.349178 11.527132 12.540352 41 H 11.113086 9.382174 12.035774 10.451020 11.738719 42 H 9.184569 8.609268 10.342334 9.833609 10.642257 43 H 2.912380 4.307192 4.245361 5.305697 5.284011 44 H 9.820978 8.469922 10.594087 9.349971 10.381464 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347407 3.321930 0.000000 34 H 9.890947 2.564460 1.773120 0.000000 35 H 8.154595 3.051489 4.236470 4.682863 0.000000 36 H 9.893366 2.504637 4.716477 4.516014 1.771004 37 H 8.972763 2.479603 4.892105 4.822744 1.768409 38 H 8.692926 4.021730 2.539357 3.480365 3.449257 39 H 10.407879 4.271537 4.487457 4.651993 3.446747 40 H 13.893070 4.515336 6.118426 4.701978 6.465979 41 H 12.875888 5.759310 6.552775 6.205851 5.491416 42 H 11.941629 4.685884 3.632954 2.541506 6.705534 43 H 6.617418 5.156684 4.593961 5.158948 5.900074 44 H 11.403752 6.843407 4.766235 5.174156 7.101238 45 H 4.570839 6.836194 5.865011 6.895675 6.652795 46 H 4.586158 5.541062 4.534960 5.966347 3.686386 47 H 2.666694 8.938643 7.669696 8.971508 8.119389 48 H 2.667234 8.011644 6.727949 8.300439 5.950363 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930610 4.789795 0.000000 39 H 3.049339 4.601045 2.388798 0.000000 40 H 4.991474 6.190299 5.969474 4.938538 0.000000 41 H 4.431848 6.197463 4.713953 2.494737 4.285381 42 H 6.209066 6.989454 4.556530 5.338201 4.226670 43 H 6.830714 5.667187 6.563018 8.233770 9.336165 44 H 7.100965 8.264489 3.740774 4.579048 6.583816 45 H 7.983042 6.760882 7.384994 9.195118 11.159200 46 H 5.409492 4.816102 4.413012 5.909738 9.447325 47 H 9.682703 8.515744 8.761879 10.623760 13.249879 48 H 7.714789 7.085902 6.473760 7.966049 11.864708 41 42 43 44 45 41 H 0.000000 42 H 6.128464 0.000000 43 H 10.391951 7.462591 0.000000 44 H 5.479781 4.155134 9.288938 0.000000 45 H 11.553205 9.164731 2.250783 10.217474 0.000000 46 H 8.368614 8.082419 4.773566 7.752316 4.281213 47 H 13.082177 11.134939 4.694803 11.497434 2.449592 48 H 10.391747 10.284595 6.323477 9.390813 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897526 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1213831688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0815605921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2316 2229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2602 2150. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000735 -0.000003413 -0.000001996 2 9 0.000000459 -0.000003604 -0.000000929 3 9 0.000000198 -0.000000248 -0.000000791 4 8 -0.000000139 0.000001292 0.000000594 5 7 -0.000000673 -0.000002044 0.000002933 6 7 0.000000302 0.000000214 -0.000001474 7 7 -0.000000898 0.000000032 0.000004185 8 7 -0.000001344 -0.000002385 0.000004967 9 7 -0.000000277 0.000005338 0.000000708 10 6 0.000000077 -0.000000211 -0.000000010 11 6 0.000000556 -0.000000832 -0.000001962 12 6 -0.000000293 -0.000002004 0.000001267 13 6 0.000000151 -0.000000368 -0.000000204 14 6 0.000000755 0.000001097 -0.000003242 15 6 0.000000339 -0.000000963 -0.000001839 16 6 0.000000296 -0.000001948 -0.000000730 17 6 -0.000000137 0.000001370 -0.000000070 18 6 0.000000471 -0.000000695 -0.000001298 19 6 0.000000215 -0.000001994 -0.000000907 20 6 0.000000051 0.000001423 -0.000000167 21 6 -0.000000717 -0.000002902 0.000003764 22 6 0.000000425 -0.000002339 -0.000001709 23 6 0.000000144 -0.000000294 -0.000000615 24 6 0.000000131 0.000000667 -0.000000855 25 6 -0.000001227 -0.000000731 0.000005293 26 6 0.000000166 -0.000000033 -0.000000837 27 6 -0.000000020 0.000002541 -0.000000342 28 6 0.000000147 0.000001178 -0.000000447 29 6 -0.000000220 0.000003819 -0.000000135 30 6 -0.000000059 0.000003086 0.000000023 31 6 -0.000000374 0.000004323 0.000000366 32 1 0.000000696 -0.000001921 -0.000002557 33 1 -0.000000342 -0.000001709 0.000001715 34 1 -0.000000073 -0.000003318 0.000000827 35 1 0.000000565 0.000002266 -0.000002723 36 1 0.000000774 0.000001340 -0.000003388 37 1 0.000001089 0.000000727 -0.000004620 38 1 -0.000000579 0.000001451 0.000001964 39 1 -0.000000223 0.000002637 0.000000390 40 1 0.000000418 -0.000003283 -0.000001233 41 1 -0.000000097 0.000002687 0.000000069 42 1 -0.000000566 -0.000004546 0.000003170 43 1 0.000000530 -0.000003472 -0.000001646 44 1 -0.000001549 0.000000322 0.000006398 45 1 0.000000373 -0.000001499 -0.000001304 46 1 -0.000000033 0.000003081 -0.000000427 47 1 0.000000081 0.000000627 -0.000000512 48 1 -0.000000304 0.000005234 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006398 RMS 0.000001918 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 0.000000052 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= -1.41D-11 DEPred=-2.55D-11 R= 5.52D-01 Trust test= 5.52D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-5.28039124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-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 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 -0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 -0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 -0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92431 0.00000 0.00000 0.00000 0.00000 1.92432 A58 2.10796 -0.00000 0.00000 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2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A78 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A79 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A80 2.09160 0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 0.00000 0.00000 -0.00000 -0.00000 3.13680 D5 -2.88293 -0.00000 0.00000 0.00000 0.00000 -2.88293 D6 -0.80604 0.00000 0.00000 0.00001 0.00001 -0.80603 D7 1.31713 0.00000 0.00000 0.00001 0.00001 1.31714 D8 3.02620 -0.00000 0.00000 -0.00001 -0.00001 3.02620 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01321 -0.00000 0.00000 -0.00001 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0.00000 -0.00000 -0.00000 -3.13887 D102 0.00939 -0.00000 0.00000 0.00000 0.00000 0.00939 D103 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.680759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742508 -1.573132 2.602400 2 9 0 -3.555972 -0.942285 1.735037 3 9 0 -6.925330 -0.954873 -1.503829 4 8 0 -0.782270 0.312700 -1.216017 5 7 0 -2.180300 1.986195 0.808058 6 7 0 1.562389 -1.045270 0.237844 7 7 0 -1.971449 2.726881 -0.301208 8 7 0 -3.793209 3.458416 0.801931 9 7 0 8.655591 0.780361 -1.744320 10 6 0 -1.502350 -0.185892 -0.116558 11 6 0 -0.864617 -1.548198 0.272397 12 6 0 -1.373816 0.812796 1.053191 13 6 0 -2.968283 -0.396081 -0.486350 14 6 0 -0.773462 -2.475637 -0.936035 15 6 0 0.490715 -1.367149 0.889016 16 6 0 -3.929219 -0.766712 0.446873 17 6 0 -3.407842 -0.222465 -1.795839 18 6 0 2.654880 -0.936529 1.066532 19 6 0 -5.260992 -0.960880 0.140608 20 6 0 -4.735416 -0.407287 -2.156529 21 6 0 -3.275449 2.425728 1.441468 22 6 0 2.395065 -1.185946 2.386779 23 6 0 -5.638970 -0.773579 -1.176862 24 6 0 3.951084 -0.572952 0.484809 25 6 0 -2.963698 3.596885 -0.256559 26 6 0 5.120260 -0.544677 1.252205 27 6 0 4.025847 -0.245111 -0.872702 28 6 0 6.330438 -0.196275 0.684963 29 6 0 5.231517 0.103991 -1.451138 30 6 0 6.392609 0.130786 -0.673661 31 6 0 7.641078 0.489345 -1.264478 32 1 0 -1.520550 -1.988209 1.024426 33 1 0 -0.330070 1.111119 1.134401 34 1 0 -1.696975 0.379134 1.994473 35 1 0 -0.096411 -2.052487 -1.673589 36 1 0 -1.753595 -2.609432 -1.390729 37 1 0 -0.395689 -3.450291 -0.632510 38 1 0 -1.018351 1.250879 -1.305899 39 1 0 -2.679184 0.058527 -2.541325 40 1 0 -5.972366 -1.243681 0.900820 41 1 0 -5.069633 -0.271734 -3.174089 42 1 0 -3.644213 1.973881 2.347044 43 1 0 3.069489 -1.163931 3.225230 44 1 0 -3.084434 4.355395 -1.011554 45 1 0 5.089832 -0.802490 2.301314 46 1 0 3.122191 -0.267648 -1.463141 47 1 0 7.229059 -0.178200 1.284224 48 1 0 5.281158 0.356828 -2.500341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430262 0.000000 3 F 8.720040 4.673647 0.000000 4 O 4.523452 4.239945 6.279073 0.000000 5 N 4.942801 3.365674 6.042352 2.975224 0.000000 6 N 2.557727 5.333837 8.665043 3.074934 4.850015 7 N 5.855477 4.485508 6.288286 2.842410 1.350076 8 N 7.009343 4.504791 5.882502 4.799313 2.183792 9 N 9.330047 12.813887 15.679093 9.464197 11.197553 10 C 3.789004 2.866687 5.650183 1.405675 2.456114 11 C 2.830616 3.122473 6.343441 2.384345 3.809185 12 C 3.545635 2.882191 6.362571 2.397776 1.444774 13 C 4.969486 2.361838 4.123801 2.411107 2.823411 14 C 3.953884 4.150681 6.362436 2.802373 4.992895 15 C 1.743993 4.155952 7.803422 2.978850 4.287866 16 C 5.207844 1.352592 3.580129 3.719357 3.281413 17 C 6.196307 3.606545 3.604776 2.741574 3.628405 18 C 2.534032 6.246729 9.919048 4.310986 5.655802 19 C 6.517460 2.334446 2.339707 4.849886 4.315253 20 C 7.349439 4.101414 2.349807 4.126779 4.587609 21 C 5.786418 3.392402 5.781424 4.212251 1.339309 22 C 1.710950 5.991576 10.102475 5.032051 5.786951 23 C 7.459582 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619408 11.063315 5.107037 6.651887 25 C 6.974144 4.992125 6.161876 4.057716 2.083613 26 C 4.695259 8.698749 12.363666 6.455004 7.739558 27 C 4.961883 8.048002 10.992287 4.852526 6.805876 28 C 6.066075 9.969970 13.456659 7.379932 8.786978 29 C 6.276552 9.405656 12.202987 6.021999 7.973813 30 C 6.749781 10.292112 13.387880 7.197647 8.895662 31 C 8.172932 11.679923 14.639785 8.425339 10.148666 32 H 2.789932 2.396220 6.055700 3.295273 4.034597 33 H 3.242013 3.870875 7.397705 2.523177 2.072585 34 H 3.183079 2.295502 6.430660 3.338914 2.055196 35 H 4.383793 4.981951 6.918649 2.504772 5.178042 36 H 4.821776 3.974715 5.431133 3.084290 5.112390 37 H 3.909458 4.677901 7.044325 3.827535 5.900462 38 H 5.133271 4.527338 6.308480 0.971594 2.521831 39 H 6.389694 4.478577 4.486996 2.327945 3.896557 40 H 6.934944 2.574047 2.602669 5.817252 4.982015 41 H 8.297135 5.180765 2.588447 4.749431 5.413316 42 H 5.647108 2.981001 5.845730 4.862679 2.124069 43 H 2.443399 6.794596 11.059118 6.061448 6.582271 44 H 7.928025 5.985944 6.572196 4.656732 3.121146 45 H 4.425354 8.665457 12.604223 6.935189 7.928518 46 H 4.888333 7.435142 10.071078 3.955084 6.193106 47 H 6.764522 10.821458 14.447255 8.406758 9.666818 48 H 7.096622 9.885393 12.317140 6.198112 8.323082 6 7 8 9 10 6 N 0.000000 7 N 5.196895 0.000000 8 N 7.020243 2.251859 0.000000 9 N 7.587846 10.899793 12.985684 0.000000 10 C 3.202617 2.956078 4.401436 10.332812 0.000000 11 C 2.478809 4.453134 5.824366 10.006183 1.553662 12 C 3.569104 2.419770 3.593870 10.412306 1.543442 13 C 4.633885 3.283420 4.146965 11.750784 1.526396 14 C 2.979957 5.376279 6.881307 10.008091 2.538849 15 C 1.294650 4.923410 6.453346 8.843724 2.525639 16 C 5.502640 4.074025 4.242202 12.867486 2.558221 17 C 5.432870 3.604967 4.521704 12.105153 2.540123 18 C 1.375531 6.057575 7.807907 6.845226 4.386994 19 C 6.824596 4.961438 4.703394 14.151189 3.846314 20 C 6.767747 4.572170 4.958216 13.449888 3.829258 21 C 6.074638 2.197277 1.320427 12.458178 3.520211 22 C 2.308910 6.449957 7.897884 7.754129 4.738845 23 C 7.344030 5.144968 5.023171 14.389969 4.310597 24 C 2.447436 6.825183 8.736508 5.378926 5.500128 25 C 6.502269 1.320401 1.351911 12.047992 4.057652 26 C 3.733359 7.962948 9.781485 4.820109 6.772090 27 C 2.818189 6.717656 8.812386 4.821393 5.579985 28 C 4.863641 8.856563 10.763767 3.501652 7.873698 29 C 4.199519 7.751427 9.888082 3.502530 6.870961 30 C 5.054203 8.765609 10.816718 2.586377 7.920923 31 C 6.446896 9.916408 11.992846 1.159385 9.239910 32 H 3.318487 4.918606 5.905947 10.903429 2.133194 33 H 3.005866 2.713998 4.196865 9.441320 2.149739 34 H 3.967131 3.295058 3.911308 11.014316 2.193988 35 H 2.723909 5.314278 7.082695 9.199324 2.808057 36 H 4.011808 5.450757 6.766577 10.952938 2.749578 37 H 3.221135 6.383591 7.831411 10.052871 3.485283 38 H 3.783605 2.023952 4.125046 9.695295 1.926941 39 H 5.189710 3.555155 4.896699 11.385665 2.706322 40 H 7.566468 5.763468 5.183456 15.002354 4.704786 41 H 7.498224 5.181108 5.599288 13.839541 4.699082 42 H 6.377516 3.221550 2.147887 13.017254 3.914273 43 H 3.348119 7.279096 8.621780 7.725363 5.746809 44 H 7.233336 2.096517 2.143750 12.294144 4.891554 45 H 4.093861 8.312116 9.965535 5.620250 7.048628 46 H 2.435370 6.021832 8.175382 5.638785 4.817297 47 H 5.827338 9.777651 11.616711 3.482228 8.843062 48 H 4.826259 7.940633 10.142435 3.483926 7.210614 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526028 3.889889 3.056797 0.000000 15 C 1.499975 2.873254 3.846982 2.481471 0.000000 16 C 3.167482 3.064727 1.389845 3.845992 4.482391 17 C 3.535981 3.650480 1.392163 3.571555 4.870061 18 C 3.659461 4.392119 5.858625 4.258246 2.213720 19 C 4.437389 4.369081 2.443070 4.857115 5.814404 20 C 4.710036 4.805337 2.431540 4.633007 6.124469 21 C 4.792800 2.523592 3.431245 5.994651 5.373557 22 C 3.902226 4.469664 6.135492 4.769063 2.429543 23 C 5.049240 5.067668 2.784220 5.160248 6.495630 24 C 4.918049 5.531539 6.989426 5.287755 3.573275 25 C 5.581919 3.463282 3.999576 6.491098 6.155237 26 C 6.147019 6.637422 8.274611 6.576699 4.716043 27 C 5.189021 5.829631 7.006420 5.292696 4.106066 28 C 7.332580 7.778776 9.374332 7.634693 5.959443 29 C 6.546996 7.099612 8.271493 6.555882 5.487785 30 C 7.508751 7.985268 9.377578 7.629866 6.286344 31 C 8.880339 9.313674 10.674643 8.927681 7.694921 32 H 1.090598 2.804993 2.629305 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165108 2.622158 34 H 2.715322 1.085590 2.893383 4.194100 3.009573 35 H 2.152047 4.156554 3.521486 1.086941 2.716864 36 H 2.163905 4.222395 2.681844 1.088718 3.431826 37 H 2.157940 4.687454 3.995972 1.088480 2.727679 38 H 3.217062 2.425610 2.680742 3.752825 3.734837 39 H 3.713657 3.897878 2.124422 3.553973 4.883447 40 H 5.155263 5.039739 3.415726 5.649810 6.464271 41 H 5.584781 5.718843 3.413953 5.321950 6.973251 42 H 4.943213 2.859524 3.755227 6.230412 5.512346 43 H 4.933971 5.326176 7.128822 5.814204 3.485580 44 H 6.436500 4.442904 4.781826 7.211747 7.010091 45 H 6.334670 6.778326 8.536360 6.903482 4.844099 46 H 4.532830 5.264349 6.169642 4.508789 3.696784 47 H 8.270930 8.662847 10.352207 8.616735 6.853836 48 H 7.006266 7.558054 8.525040 6.865009 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615374 6.742378 0.000000 19 C 1.380260 2.780153 7.969878 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407097 4.184568 6.827456 4.135666 4.806564 22 C 6.628391 7.217779 1.368491 7.981926 8.490685 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882776 7.712198 1.466539 9.226663 9.080716 25 C 4.524160 4.141749 7.339675 5.119426 4.773077 26 C 9.087955 9.062170 2.503222 10.448888 10.429415 27 C 8.080620 7.490823 2.473507 9.369339 8.856311 28 C 10.278261 10.049337 3.768726 11.629368 11.426799 29 C 9.395725 8.652394 3.749720 10.665849 10.004935 30 C 10.421191 9.870811 4.258879 11.732910 11.239277 31 C 11.763425 11.084568 5.685850 13.059128 12.440953 32 H 2.761758 3.825392 4.306044 3.978372 4.790945 33 H 4.117380 4.453924 3.620414 5.440110 5.704634 34 H 2.948041 4.201840 4.640117 4.234935 5.203980 35 H 4.565083 3.785433 4.040201 5.581739 4.945733 36 H 3.392011 2.932279 5.317084 4.167080 3.785122 37 H 4.566453 4.565661 4.302524 5.519606 5.515046 38 H 3.951713 2.849641 4.889357 4.998427 4.158084 39 H 3.342594 1.079652 6.516058 3.859753 2.143161 40 H 2.146629 3.858968 8.634303 1.078866 3.402497 41 H 3.828435 2.159525 8.837020 3.390982 1.079585 42 H 3.347048 4.695028 7.056116 4.011877 5.209881 43 H 7.540488 8.249443 2.209884 8.885551 9.510645 44 H 5.392277 4.655803 8.078529 5.858982 5.169125 45 H 9.207796 9.451643 2.733430 10.575126 10.796483 46 H 7.322540 6.538659 2.658011 8.563314 7.889377 47 H 11.205118 11.073952 4.641720 12.566695 12.451503 48 H 9.735474 8.736740 4.614400 10.947506 10.051559 21 22 23 24 25 21 C 0.000000 22 C 6.789149 0.000000 23 C 4.762085 8.798597 0.000000 24 C 7.882263 2.532677 9.735016 0.000000 25 C 2.086167 7.653695 5.206246 8.108722 0.000000 26 C 8.907697 3.020790 11.032398 1.398810 9.207567 27 C 8.111578 3.764152 9.684032 1.398536 7.999644 28 C 9.986004 4.400317 12.127094 2.417286 10.082435 29 C 9.280415 4.943582 10.909300 2.417778 8.988263 30 C 10.159325 5.203886 12.076008 2.792551 9.986405 31 C 11.412375 6.607490 13.340252 4.219542 11.096575 32 H 4.768274 4.222756 4.825182 5.677404 5.909050 33 H 3.240023 3.777740 6.089207 4.646111 3.879407 34 H 2.643094 4.398655 5.188973 5.923354 4.126216 35 H 6.313816 4.841997 5.709842 4.819743 6.491895 36 H 5.974129 5.788546 4.302584 6.340998 6.424100 37 H 6.864546 4.693791 5.912114 5.331221 7.509906 38 H 3.744702 5.587969 5.046306 5.588227 3.223233 39 H 4.671382 7.182126 3.363702 7.315512 4.221502 40 H 4.585872 8.498548 2.156133 9.954788 5.815728 41 H 5.639040 9.353115 2.136565 9.739179 5.283291 42 H 1.077135 6.816081 4.893415 8.224526 3.142609 43 H 7.505045 1.076257 9.765656 2.938771 8.437272 44 H 3.126886 8.501767 5.732308 8.719302 1.077002 45 H 9.007700 2.723253 11.278551 2.156183 9.526623 46 H 7.524681 4.024160 8.780425 2.138874 7.309480 47 H 10.823579 5.059513 13.114785 3.397059 10.978050 48 H 9.645399 5.881635 11.057966 3.397750 9.138390 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115554 8.060042 7.489734 8.366105 33 H 5.697512 4.984159 6.802473 6.215349 7.030260 34 H 6.919471 6.431257 8.153850 7.742864 8.521853 35 H 6.168259 4.571766 7.093144 5.752104 6.919098 36 H 7.648411 6.265805 8.688119 7.493870 8.624593 37 H 6.513098 5.466339 7.587170 6.705857 7.675076 38 H 6.888430 5.279165 7.749999 6.355886 7.521745 39 H 8.694024 6.916209 9.573252 7.985597 9.262333 40 H 11.120182 10.203274 12.349196 11.527138 12.540365 41 H 11.113078 9.382156 12.035763 10.451001 11.738703 42 H 9.184650 8.609327 10.342425 9.833680 10.642342 43 H 2.912381 4.307191 4.245363 5.305696 5.284010 44 H 9.821014 8.469949 10.594135 9.350011 10.381514 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762826 0.000000 33 H 8.347480 3.321922 0.000000 34 H 9.891013 2.564455 1.773120 0.000000 35 H 8.154570 3.051489 4.236485 4.682869 0.000000 36 H 9.893343 2.504636 4.716482 4.516008 1.771004 37 H 8.972722 2.479603 4.892110 4.822746 1.768408 38 H 8.692949 4.021730 2.539356 3.480364 3.449260 39 H 10.407870 4.271550 4.487455 4.651988 3.446746 40 H 13.893083 4.515337 6.118427 4.701976 6.465956 41 H 12.875870 5.759323 6.552773 6.205843 5.491404 42 H 11.941722 4.685875 3.632961 2.541508 6.705522 43 H 6.617418 5.156687 4.593954 5.158971 5.900074 44 H 11.403812 6.843410 4.766233 5.174157 7.101234 45 H 4.570839 6.836191 5.865059 6.895732 6.652778 46 H 4.586158 5.541061 4.535011 5.966388 3.686372 47 H 2.666694 8.938640 7.669760 8.971575 8.119367 48 H 2.667235 8.011642 6.728015 8.300493 5.950342 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930621 4.789798 0.000000 39 H 3.049359 4.601057 2.388796 0.000000 40 H 4.991443 6.190279 5.969481 4.938538 0.000000 41 H 4.431852 6.197466 4.713955 2.494736 4.285381 42 H 6.209037 6.989441 4.556521 5.338166 4.226650 43 H 6.830716 5.667191 6.562992 8.233759 9.336186 44 H 7.100966 8.264487 3.740770 4.579029 6.583842 45 H 7.983026 6.760851 7.384999 9.195113 11.159223 46 H 5.409481 4.816082 4.413019 5.909723 9.447324 47 H 9.682682 8.515705 8.761893 10.623754 13.249901 48 H 7.714770 7.085869 6.473780 7.966035 11.864709 41 42 43 44 45 41 H 0.000000 42 H 6.128420 0.000000 43 H 10.391948 7.462631 0.000000 44 H 5.479772 4.155135 9.288921 0.000000 45 H 11.553201 9.164817 2.250787 10.217509 0.000000 46 H 8.368593 8.082462 4.773564 7.752332 4.281213 47 H 13.082168 11.135039 4.694805 11.497488 2.449593 48 H 10.391723 10.284661 6.323476 9.390855 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897531 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1205137361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0806911510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000001 -0.000003 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1456 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1294 810. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000543 -0.000003307 -0.000002200 2 9 0.000000313 -0.000003617 -0.000000984 3 9 0.000000189 -0.000000259 -0.000000802 4 8 -0.000000257 0.000001567 0.000000629 5 7 -0.000000629 -0.000001663 0.000003051 6 7 0.000000342 0.000000179 -0.000001302 7 7 -0.000001067 -0.000000492 0.000003818 8 7 -0.000001022 -0.000002370 0.000005316 9 7 -0.000000494 0.000005345 0.000000759 10 6 -0.000000045 -0.000000473 -0.000000062 11 6 0.000000479 -0.000000554 -0.000001948 12 6 -0.000000184 -0.000001869 0.000001415 13 6 0.000000009 -0.000000280 -0.000000314 14 6 0.000000743 0.000000981 -0.000003250 15 6 0.000000599 -0.000001196 -0.000001729 16 6 0.000000251 -0.000001946 -0.000000645 17 6 -0.000000004 0.000001309 0.000000104 18 6 0.000000258 -0.000000480 -0.000001328 19 6 0.000000337 -0.000001961 -0.000000873 20 6 -0.000000061 0.000001369 -0.000000147 21 6 -0.000000825 -0.000003268 0.000003643 22 6 0.000000569 -0.000002663 -0.000001599 23 6 0.000000197 -0.000000230 -0.000000662 24 6 0.000000239 0.000000653 -0.000000872 25 6 -0.000001218 -0.000000631 0.000005360 26 6 0.000000267 -0.000000002 -0.000000949 27 6 0.000000004 0.000002584 -0.000000513 28 6 -0.000000028 0.000001173 -0.000000523 29 6 -0.000000083 0.000003739 0.000000100 30 6 -0.000000138 0.000003098 -0.000000111 31 6 -0.000000182 0.000004322 0.000000394 32 1 0.000000696 -0.000001955 -0.000002511 33 1 -0.000000354 -0.000001668 0.000001688 34 1 -0.000000041 -0.000003387 0.000000743 35 1 0.000000564 0.000002306 -0.000002691 36 1 0.000000763 0.000001336 -0.000003376 37 1 0.000001093 0.000000754 -0.000004632 38 1 -0.000000490 0.000001472 0.000001898 39 1 -0.000000188 0.000002601 0.000000368 40 1 0.000000441 -0.000003258 -0.000001244 41 1 -0.000000138 0.000002693 0.000000054 42 1 -0.000000593 -0.000004455 0.000003052 43 1 0.000000562 -0.000003423 -0.000001650 44 1 -0.000001568 0.000000388 0.000006332 45 1 0.000000358 -0.000001471 -0.000001240 46 1 -0.000000028 0.000003078 -0.000000392 47 1 0.000000119 0.000000669 -0.000000508 48 1 -0.000000297 0.000005259 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006332 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000049 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 2.36D-11 DEPred=-1.68D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-5.11457651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 -0.00000 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D121 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 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 0.000036 0.000004 NO Predicted change in Energy=-1.738367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742500 -1.573190 2.602383 2 9 0 -3.555962 -0.942252 1.735048 3 9 0 -6.925349 -0.954843 -1.503787 4 8 0 -0.782274 0.312669 -1.216048 5 7 0 -2.180265 1.986191 0.808035 6 7 0 1.562382 -1.045283 0.237838 7 7 0 -1.971436 2.726858 -0.301247 8 7 0 -3.793148 3.458440 0.801940 9 7 0 8.655571 0.780444 -1.744281 10 6 0 -1.502347 -0.185909 -0.116577 11 6 0 -0.864625 -1.548218 0.272382 12 6 0 -1.373788 0.812786 1.053164 13 6 0 -2.968286 -0.396085 -0.486352 14 6 0 -0.773476 -2.475662 -0.936047 15 6 0 0.490708 -1.367179 0.889003 16 6 0 -3.929218 -0.766691 0.446885 17 6 0 -3.407855 -0.222484 -1.795840 18 6 0 2.654871 -0.936552 1.066528 19 6 0 -5.260996 -0.960846 0.140636 20 6 0 -4.735434 -0.407295 -2.156515 21 6 0 -3.275388 2.425749 1.441472 22 6 0 2.395056 -1.185996 2.386771 23 6 0 -5.638984 -0.773561 -1.176834 24 6 0 3.951074 -0.572955 0.484814 25 6 0 -2.963667 3.596881 -0.256578 26 6 0 5.120246 -0.544669 1.252216 27 6 0 4.025839 -0.245103 -0.872694 28 6 0 6.330421 -0.196246 0.684983 29 6 0 5.231507 0.104020 -1.451122 30 6 0 6.392594 0.130825 -0.673639 31 6 0 7.641061 0.489408 -1.264446 32 1 0 -1.520561 -1.988222 1.024412 33 1 0 -0.330038 1.111099 1.134356 34 1 0 -1.696937 0.379133 1.994453 35 1 0 -0.096420 -2.052518 -1.673601 36 1 0 -1.753608 -2.609448 -1.390743 37 1 0 -0.395712 -3.450318 -0.632519 38 1 0 -1.018353 1.250849 -1.305937 39 1 0 -2.679200 0.058487 -2.541337 40 1 0 -5.972367 -1.243626 0.900858 41 1 0 -5.069659 -0.271754 -3.174074 42 1 0 -3.644134 1.973919 2.347064 43 1 0 3.069479 -1.163993 3.225222 44 1 0 -3.084413 4.355385 -1.011578 45 1 0 5.089815 -0.802488 2.301324 46 1 0 3.122186 -0.267647 -1.463137 47 1 0 7.229039 -0.178162 1.284249 48 1 0 5.281150 0.356866 -2.500322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430251 0.000000 3 F 8.720028 4.673647 0.000000 4 O 4.523474 4.239945 6.279072 0.000000 5 N 4.942816 3.365660 6.042352 2.975225 0.000000 6 N 2.557727 5.333825 8.665046 3.074936 4.849986 7 N 5.855504 4.485486 6.288265 2.842406 1.350076 8 N 7.009351 4.504779 5.882527 4.799324 2.183792 9 N 9.330047 12.813857 15.679099 9.464184 11.197477 10 C 3.789014 2.866688 5.650183 1.405675 2.456114 11 C 2.830614 3.122480 6.343442 2.384346 3.809184 12 C 3.545650 2.882187 6.362573 2.397776 1.444774 13 C 4.969486 2.361838 4.123801 2.411107 2.823411 14 C 3.953875 4.150701 6.362450 2.802368 4.992895 15 C 1.743992 4.155946 7.803420 2.978861 4.287860 16 C 5.207836 1.352592 3.580129 3.719357 3.281405 17 C 6.196307 3.606545 3.604776 2.741573 3.628414 18 C 2.534032 6.246711 9.919046 4.310995 5.655775 19 C 6.517448 2.334446 2.339708 4.849885 4.315246 20 C 7.349435 4.101414 2.349807 4.126779 4.587616 21 C 5.786420 3.392394 5.781450 4.212260 1.339309 22 C 1.710950 5.991558 10.102467 5.032070 5.786946 23 C 7.459573 3.584201 1.339588 4.976852 4.849605 24 C 3.972344 7.619386 11.063316 5.107039 6.651843 25 C 6.974164 4.992105 6.161871 4.057722 2.083613 26 C 4.695259 8.698722 12.363662 6.455006 7.739510 27 C 4.961883 8.047983 10.992294 4.852521 6.805825 28 C 6.066075 9.969941 13.456658 7.379929 8.786920 29 C 6.276552 9.405634 12.202996 6.021990 7.973752 30 C 6.749781 10.292086 13.387884 7.197640 8.895598 31 C 8.172932 11.679894 14.639790 8.425329 10.148596 32 H 2.789926 2.396229 6.055691 3.295273 4.034598 33 H 3.242044 3.870874 7.397705 2.523174 2.072586 34 H 3.183080 2.295500 6.430666 3.338914 2.055196 35 H 4.383786 4.981968 6.918671 2.504768 5.178040 36 H 4.821768 3.974744 5.431151 3.084279 5.112392 37 H 3.909441 4.677921 7.044335 3.827532 5.900461 38 H 5.133299 4.527332 6.308473 0.971594 2.521834 39 H 6.389699 4.478577 4.486996 2.327944 3.896571 40 H 6.934929 2.574046 2.602669 5.817251 4.982005 41 H 8.297131 5.180765 2.588447 4.749430 5.413326 42 H 5.647099 2.981005 5.845774 4.862690 2.124070 43 H 2.443400 6.794575 11.059108 6.061470 6.582269 44 H 7.928050 5.985922 6.572182 4.656736 3.121146 45 H 4.425355 8.665429 12.604215 6.935194 7.928475 46 H 4.888333 7.435128 10.071090 3.955077 6.193060 47 H 6.764522 10.821427 14.447252 8.406756 9.666758 48 H 7.096622 9.885373 12.317154 6.198099 8.323018 6 7 8 9 10 6 N 0.000000 7 N 5.196877 0.000000 8 N 7.020216 2.251859 0.000000 9 N 7.587846 10.899732 12.985589 0.000000 10 C 3.202608 2.956072 4.401445 10.332791 0.000000 11 C 2.478810 4.453129 5.824372 10.006184 1.553662 12 C 3.569072 2.419770 3.593870 10.412243 1.543442 13 C 4.633882 3.283405 4.146982 11.750773 1.526396 14 C 2.979970 5.376271 6.881321 10.008117 2.538849 15 C 1.294650 4.923412 6.453340 8.843724 2.525640 16 C 5.502634 4.074002 4.242206 12.867469 2.558222 17 C 5.432872 3.604959 4.521738 12.105155 2.540123 18 C 1.375530 6.057566 7.807875 6.845226 4.386988 19 C 6.824593 4.961414 4.703402 14.151178 3.846314 20 C 6.767750 4.572157 4.958253 13.449895 3.829258 21 C 6.074605 2.197278 1.320427 12.458083 3.520220 22 C 2.308910 6.449971 7.897870 7.754130 4.738848 23 C 7.344032 5.144948 5.023195 14.389970 4.310597 24 C 2.447436 6.825158 8.736457 5.378926 5.500116 25 C 6.502250 1.320401 1.351911 12.047915 4.057654 26 C 3.733359 7.962920 9.781422 4.820109 6.772078 27 C 2.818189 6.717619 8.812331 4.821393 5.579970 28 C 4.863641 8.856524 10.763692 3.501653 7.873682 29 C 4.199519 7.751379 9.888014 3.502529 6.870943 30 C 5.054203 8.765561 10.816640 2.586377 7.920905 31 C 6.446897 9.916352 11.992758 1.159385 9.239890 32 H 3.318489 4.918601 5.905952 10.903432 2.133194 33 H 3.005825 2.714005 4.196861 9.441243 2.149738 34 H 3.967092 3.295058 3.911307 11.014246 2.193988 35 H 2.723920 5.314271 7.082709 9.199349 2.808058 36 H 4.011817 5.450744 6.766598 10.952962 2.749577 37 H 3.221156 6.383584 7.831422 10.052915 3.485283 38 H 3.783603 2.023950 4.125057 9.695268 1.926941 39 H 5.189714 3.555156 4.896739 11.385673 2.706321 40 H 7.566464 5.763441 5.183455 15.002340 4.704787 41 H 7.498230 5.181100 5.599332 13.839558 4.699082 42 H 6.377478 3.221550 2.147886 13.017151 3.914286 43 H 3.348119 7.279117 8.621765 7.725363 5.746813 44 H 7.233322 2.096517 2.143750 12.294074 4.891554 45 H 4.093862 8.312095 9.965475 5.620250 7.048618 46 H 2.435369 6.021797 8.175338 5.638784 4.817283 47 H 5.827339 9.777611 11.616630 3.482229 8.843047 48 H 4.826259 7.940579 10.142365 3.483925 7.210595 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889887 3.056805 0.000000 15 C 1.499975 2.873246 3.846981 2.481472 0.000000 16 C 3.167486 3.064725 1.389845 3.846010 4.482388 17 C 3.535977 3.650484 1.392163 3.571555 4.870062 18 C 3.659461 4.392091 5.858621 4.258255 2.213720 19 C 4.437392 4.369080 2.443070 4.857134 5.814401 20 C 4.710033 4.805341 2.431540 4.633012 6.124469 21 C 4.792804 2.523592 3.431263 5.994664 5.373547 22 C 3.902226 4.469656 6.135490 4.769063 2.429543 23 C 5.049240 5.067670 2.784220 5.160261 6.495629 24 C 4.918050 5.531497 6.989420 5.287770 3.573275 25 C 5.581920 3.463282 3.999575 6.491101 6.155238 26 C 6.147020 6.637378 8.274602 6.576715 4.716043 27 C 5.189022 5.829583 7.006414 5.292715 4.106066 28 C 7.332582 7.778724 9.374322 7.634712 5.959443 29 C 6.546997 7.099558 8.271486 6.555904 5.487785 30 C 7.508753 7.985212 9.377568 7.629888 6.286344 31 C 8.880341 9.313614 10.674632 8.927705 7.694921 32 H 1.090598 2.804998 2.629299 2.153865 2.109320 33 H 2.846182 1.088576 3.443640 4.165101 2.622153 34 H 2.715319 1.085590 2.893387 4.194099 3.009554 35 H 2.152047 4.156548 3.521498 1.086941 2.716864 36 H 2.163905 4.222396 2.681854 1.088718 3.431827 37 H 2.157940 4.687453 3.995977 1.088480 2.727680 38 H 3.217064 2.425612 2.680737 3.752821 3.734849 39 H 3.713650 3.897884 2.124422 3.553962 4.883448 40 H 5.155268 5.039738 3.415726 5.649832 6.464267 41 H 5.584777 5.718849 3.413953 5.321951 6.973251 42 H 4.943221 2.859524 3.755255 6.230431 5.512331 43 H 4.933971 5.326173 7.128820 5.814202 3.485580 44 H 6.436500 4.442905 4.781821 7.211749 7.010095 45 H 6.334672 6.778287 8.536351 6.903496 4.844100 46 H 4.532830 5.264304 6.169640 4.508806 3.696783 47 H 8.270932 8.662795 10.352195 8.616755 6.853837 48 H 7.006267 7.557997 8.525034 6.865032 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615364 6.742380 0.000000 19 C 1.380260 2.780153 7.969870 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407106 4.184600 6.827417 4.135679 4.806598 22 C 6.628380 7.217782 1.368491 7.981915 8.490685 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882764 7.712201 1.466539 9.226655 9.080721 25 C 4.524148 4.141761 7.339659 5.119412 4.773087 26 C 9.087939 9.062171 2.503222 10.448875 10.429417 27 C 8.080611 7.490829 2.473507 9.369335 8.856321 28 C 10.278244 10.049338 3.768726 11.629355 11.426803 29 C 9.395714 8.652399 3.749720 10.665845 10.004946 30 C 10.421176 9.870814 4.258879 11.732901 11.239285 31 C 11.763409 11.084571 5.685850 13.059119 12.440961 32 H 2.761757 3.825379 4.306044 3.978369 4.790933 33 H 4.117379 4.453925 3.620381 5.440109 5.704636 34 H 2.948043 4.201846 4.640076 4.234938 5.203987 35 H 4.565102 3.785442 4.040209 5.581761 4.945748 36 H 3.392036 2.932274 5.317091 4.167107 3.785125 37 H 4.566468 4.565657 4.302539 5.519622 5.515046 38 H 3.951707 2.849638 4.889365 4.998419 4.158079 39 H 3.342594 1.079652 6.516065 3.859752 2.143161 40 H 2.146629 3.858968 8.634291 1.078866 3.402497 41 H 3.828435 2.159525 8.837026 3.390982 1.079585 42 H 3.347073 4.695069 7.056067 4.011910 5.209928 43 H 7.540475 8.249446 2.209884 8.885537 9.510645 44 H 5.392260 4.655810 8.078521 5.858961 5.169127 45 H 9.207778 9.451643 2.733431 10.575110 10.796482 46 H 7.322535 6.538667 2.658011 8.563315 7.889390 47 H 11.205099 11.073952 4.641720 12.566679 12.451505 48 H 9.735465 8.736747 4.614400 10.947505 10.051572 21 22 23 24 25 21 C 0.000000 22 C 6.789126 0.000000 23 C 4.762110 8.798590 0.000000 24 C 7.882206 2.532677 9.735015 0.000000 25 C 2.086167 7.653700 5.206242 8.108689 0.000000 26 C 8.907630 3.020790 11.032393 1.398810 9.207526 27 C 8.111519 3.764153 9.684037 1.398536 7.999602 28 C 9.985926 4.400317 12.127090 2.417286 10.082382 29 C 9.280344 4.943583 10.909306 2.417778 8.988208 30 C 10.159245 5.203887 12.076009 2.792551 9.986346 31 C 11.412286 6.607491 13.340254 4.219542 11.096506 32 H 4.768280 4.222754 4.825173 5.677405 5.909049 33 H 3.240017 3.777741 6.089208 4.646059 3.879408 34 H 2.643092 4.398631 5.188979 5.923302 4.126215 35 H 6.313826 4.841997 5.709863 4.819758 6.491901 36 H 5.974150 5.788545 4.302602 6.341011 6.424103 37 H 6.864556 4.693790 5.912123 5.331248 7.509909 38 H 3.744711 5.587993 5.046299 5.588224 3.223239 39 H 4.671417 7.182135 3.363702 7.315520 4.221526 40 H 4.585878 8.498531 2.156133 9.954776 5.815707 41 H 5.639078 9.353118 2.136565 9.739189 5.283307 42 H 1.077135 6.816044 4.893458 8.224459 3.142609 43 H 7.505022 1.076257 9.765647 2.938771 8.437281 44 H 3.126886 8.501780 5.732296 8.719277 1.077002 45 H 9.007635 2.723252 11.278544 2.156183 9.526588 46 H 7.524633 4.024162 8.780434 2.138874 7.309444 47 H 10.823496 5.059513 13.114779 3.397059 10.977994 48 H 9.645328 5.881636 11.057975 3.397750 9.138331 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115556 8.060044 7.489737 8.366108 33 H 5.697460 4.984095 6.802412 6.215279 7.030190 34 H 6.919415 6.431203 8.153788 7.742804 8.521789 35 H 6.168274 4.571785 7.093162 5.752126 6.919120 36 H 7.648426 6.265821 8.688137 7.493890 8.624613 37 H 6.513126 5.466370 7.587205 6.705894 7.675115 38 H 6.888427 5.279152 7.749989 6.355866 7.521728 39 H 8.694032 6.916219 9.573260 7.985607 9.262342 40 H 11.120164 10.203267 12.349179 11.527131 12.540352 41 H 11.113086 9.382172 12.035774 10.451018 11.738718 42 H 9.184570 8.609261 10.342334 9.833602 10.642253 43 H 2.912380 4.307192 4.245362 5.305696 5.284011 44 H 9.820983 8.469914 10.594091 9.349963 10.381462 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347406 3.321930 0.000000 34 H 9.890946 2.564460 1.773120 0.000000 35 H 8.154594 3.051489 4.236470 4.682863 0.000000 36 H 9.893365 2.504637 4.716477 4.516014 1.771004 37 H 8.972764 2.479603 4.892105 4.822744 1.768409 38 H 8.692926 4.021731 2.539358 3.480366 3.449257 39 H 10.407878 4.271536 4.487457 4.651994 3.446747 40 H 13.893070 4.515337 6.118425 4.701978 6.465981 41 H 12.875887 5.759309 6.552775 6.205851 5.491416 42 H 11.941625 4.685886 3.632953 2.541506 6.705537 43 H 6.617418 5.156684 4.593962 5.158949 5.900073 44 H 11.403750 6.843407 4.766235 5.174156 7.101239 45 H 4.570839 6.836193 5.865018 6.895680 6.652791 46 H 4.586158 5.541062 4.534949 5.966339 3.686391 47 H 2.666694 8.938642 7.669701 8.971511 8.119386 48 H 2.667234 8.011645 6.727940 8.300434 5.950366 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930609 4.789795 0.000000 39 H 3.049338 4.601044 2.388797 0.000000 40 H 4.991476 6.190300 5.969473 4.938538 0.000000 41 H 4.431847 6.197462 4.713952 2.494737 4.285381 42 H 6.209070 6.989457 4.556531 5.338206 4.226675 43 H 6.830714 5.667187 6.563020 8.233770 9.336166 44 H 7.100964 8.264489 3.740774 4.579049 6.583815 45 H 7.983039 6.760876 7.385001 9.195120 11.159201 46 H 5.409496 4.816111 4.413004 5.909734 9.447323 47 H 9.682700 8.515740 8.761883 10.623761 13.249880 48 H 7.714791 7.085908 6.473754 7.966045 11.864706 41 42 43 44 45 41 H 0.000000 42 H 6.128470 0.000000 43 H 10.391951 7.462590 0.000000 44 H 5.479782 4.155134 9.288939 0.000000 45 H 11.553206 9.164736 2.250785 10.217483 0.000000 46 H 8.368611 8.082409 4.773566 7.752303 4.281213 47 H 13.082178 11.134941 4.694803 11.497441 2.449592 48 H 10.391744 10.284585 6.323477 9.390801 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897525 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1213615565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0815389826 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000002 0.000003 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1846. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3581 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1846. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3326 2924. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000830 -0.000003396 -0.000002006 2 9 0.000000444 -0.000003606 -0.000000990 3 9 0.000000161 -0.000000255 -0.000000814 4 8 -0.000000164 0.000001307 0.000000622 5 7 -0.000000808 -0.000002014 0.000003024 6 7 0.000000324 0.000000204 -0.000001628 7 7 -0.000000823 -0.000000144 0.000004526 8 7 -0.000001429 -0.000002380 0.000005044 9 7 -0.000000221 0.000005340 0.000000669 10 6 -0.000000024 -0.000000225 0.000000051 11 6 0.000000481 -0.000000782 -0.000002018 12 6 -0.000000366 -0.000001859 0.000001239 13 6 0.000000053 -0.000000430 -0.000000152 14 6 0.000000742 0.000001091 -0.000003238 15 6 0.000000281 -0.000000979 -0.000001751 16 6 0.000000295 -0.000001920 -0.000000908 17 6 0.000000001 0.000001371 0.000000097 18 6 0.000000441 -0.000000715 -0.000001140 19 6 0.000000332 -0.000001988 -0.000000877 20 6 0.000000016 0.000001433 -0.000000220 21 6 -0.000000404 -0.000003160 0.000003641 22 6 0.000000368 -0.000002369 -0.000001621 23 6 0.000000134 -0.000000336 -0.000000467 24 6 0.000000127 0.000000670 -0.000000949 25 6 -0.000001305 -0.000000568 0.000005093 26 6 0.000000313 -0.000000007 -0.000000826 27 6 0.000000036 0.000002582 -0.000000445 28 6 0.000000214 0.000001258 -0.000000732 29 6 0.000000016 0.000003815 0.000000017 30 6 0.000000045 0.000003099 -0.000000027 31 6 -0.000000803 0.000004217 0.000000596 32 1 0.000000719 -0.000001914 -0.000002568 33 1 -0.000000355 -0.000001731 0.000001716 34 1 -0.000000033 -0.000003286 0.000000756 35 1 0.000000567 0.000002267 -0.000002719 36 1 0.000000785 0.000001337 -0.000003386 37 1 0.000001097 0.000000723 -0.000004623 38 1 -0.000000542 0.000001442 0.000001950 39 1 -0.000000226 0.000002646 0.000000367 40 1 0.000000437 -0.000003280 -0.000001269 41 1 -0.000000125 0.000002701 0.000000020 42 1 -0.000000559 -0.000004493 0.000003084 43 1 0.000000503 -0.000003459 -0.000001680 44 1 -0.000001566 0.000000377 0.000006365 45 1 0.000000355 -0.000001498 -0.000001259 46 1 -0.000000052 0.000003080 -0.000000417 47 1 0.000000016 0.000000621 -0.000000528 48 1 -0.000000330 0.000005217 0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006365 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000080 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= 0.00D+00 DEPred=-1.74D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.19600561D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 -0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 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-3.13887 -0.00000 0.00000 -0.00000 -0.00000 -3.13887 D102 0.00939 -0.00000 0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-4.350447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742513 -1.573095 2.602409 2 9 0 -3.555979 -0.942308 1.735029 3 9 0 -6.925318 -0.954893 -1.503857 4 8 0 -0.782268 0.312722 -1.215997 5 7 0 -2.180322 1.986198 0.808075 6 7 0 1.562394 -1.045262 0.237846 7 7 0 -1.971459 2.726896 -0.301180 8 7 0 -3.793247 3.458402 0.801932 9 7 0 8.655604 0.780307 -1.744344 10 6 0 -1.502352 -0.185881 -0.116546 11 6 0 -0.864613 -1.548185 0.272405 12 6 0 -1.373834 0.812802 1.053209 13 6 0 -2.968281 -0.396078 -0.486349 14 6 0 -0.773454 -2.475620 -0.936029 15 6 0 0.490719 -1.367131 0.889023 16 6 0 -3.929219 -0.766726 0.446864 17 6 0 -3.407835 -0.222451 -1.795839 18 6 0 2.654886 -0.936515 1.066533 19 6 0 -5.260989 -0.960903 0.140590 20 6 0 -4.735405 -0.407280 -2.156539 21 6 0 -3.275488 2.425714 1.441469 22 6 0 2.395070 -1.185915 2.386784 23 6 0 -5.638961 -0.773591 -1.176881 24 6 0 3.951092 -0.572951 0.484805 25 6 0 -2.963717 3.596889 -0.256542 26 6 0 5.120268 -0.544672 1.252200 27 6 0 4.025856 -0.245127 -0.872710 28 6 0 6.330448 -0.196283 0.684953 29 6 0 5.231527 0.103960 -1.451152 30 6 0 6.392619 0.130759 -0.673676 31 6 0 7.641090 0.489303 -1.264498 32 1 0 -1.520542 -1.988201 1.024433 33 1 0 -0.330090 1.111131 1.134429 34 1 0 -1.696998 0.379133 1.994486 35 1 0 -0.096408 -2.052463 -1.673584 36 1 0 -1.753587 -2.609420 -1.390722 37 1 0 -0.395674 -3.450272 -0.632508 38 1 0 -1.018349 1.250901 -1.305874 39 1 0 -2.679174 0.058555 -2.541318 40 1 0 -5.972365 -1.243718 0.900795 41 1 0 -5.069617 -0.271720 -3.174099 42 1 0 -3.644263 1.973855 2.347035 43 1 0 3.069494 -1.163893 3.225233 44 1 0 -3.084448 4.355405 -1.011532 45 1 0 5.089839 -0.802472 2.301312 46 1 0 3.122199 -0.267667 -1.463148 47 1 0 7.229069 -0.178206 1.284213 48 1 0 5.281168 0.356784 -2.500357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430268 0.000000 3 F 8.720047 4.673647 0.000000 4 O 4.523437 4.239945 6.279074 0.000000 5 N 4.942789 3.365683 6.042353 2.975223 0.000000 6 N 2.557727 5.333845 8.665042 3.074934 4.850035 7 N 5.855459 4.485522 6.288300 2.842412 1.350076 8 N 7.009336 4.504799 5.882491 4.799306 2.183792 9 N 9.330046 12.813906 15.679090 9.464206 11.197603 10 C 3.788997 2.866687 5.650183 1.405675 2.456114 11 C 2.830617 3.122468 6.343441 2.384344 3.809186 12 C 3.545624 2.882195 6.362571 2.397776 1.444774 13 C 4.969486 2.361838 4.123801 2.411107 2.823412 14 C 3.953891 4.150668 6.362426 2.802376 4.992895 15 C 1.743993 4.155956 7.803423 2.978844 4.287870 16 C 5.207849 1.352592 3.580129 3.719358 3.281419 17 C 6.196306 3.606545 3.604776 2.741574 3.628400 18 C 2.534032 6.246741 9.919050 4.310981 5.655819 19 C 6.517466 2.334446 2.339708 4.849886 4.315258 20 C 7.349441 4.101414 2.349807 4.126780 4.587605 21 C 5.786414 3.392407 5.781410 4.212245 1.339309 22 C 1.710950 5.991588 10.102479 5.032039 5.786954 23 C 7.459587 3.584201 1.339588 4.976854 4.849605 24 C 3.972344 7.619423 11.063315 5.107038 6.651915 25 C 6.974129 4.992138 6.161882 4.057713 2.083613 26 C 4.695259 8.698765 12.363667 6.455002 7.739585 27 C 4.961883 8.048017 10.992284 4.852534 6.805916 28 C 6.066075 9.969988 13.456660 7.379933 8.787012 29 C 6.276553 9.405673 12.202984 6.022010 7.973859 30 C 6.749781 10.292130 13.387878 7.197654 8.895704 31 C 8.172932 11.679941 14.639782 8.425347 10.148713 32 H 2.789935 2.396214 6.055706 3.295273 4.034596 33 H 3.241992 3.870877 7.397705 2.523178 2.072584 34 H 3.183077 2.295504 6.430658 3.338914 2.055196 35 H 4.383799 4.981939 6.918633 2.504773 5.178042 36 H 4.821781 3.974695 5.431120 3.084299 5.112389 37 H 3.909469 4.677889 7.044318 3.827536 5.900462 38 H 5.133251 4.527342 6.308486 0.971594 2.521830 39 H 6.389691 4.478577 4.486996 2.327946 3.896549 40 H 6.934952 2.574046 2.602669 5.817252 4.982022 41 H 8.297136 5.180765 2.588447 4.749431 5.413311 42 H 5.647112 2.980999 5.845704 4.862672 2.124069 43 H 2.443399 6.794609 11.059125 6.061434 6.582271 44 H 7.928008 5.985959 6.572209 4.656729 3.121147 45 H 4.425355 8.665472 12.604227 6.935182 7.928535 46 H 4.888333 7.435156 10.071074 3.955097 6.193149 47 H 6.764522 10.821476 14.447257 8.406758 9.666850 48 H 7.096622 9.885409 12.317135 6.198127 8.323134 6 7 8 9 10 6 N 0.000000 7 N 5.196907 0.000000 8 N 7.020262 2.251859 0.000000 9 N 7.587845 10.899834 12.985746 0.000000 10 C 3.202624 2.956082 4.401431 10.332827 0.000000 11 C 2.478808 4.453137 5.824363 10.006182 1.553662 12 C 3.569125 2.419769 3.593870 10.412347 1.543442 13 C 4.633888 3.283429 4.146957 11.750793 1.526396 14 C 2.979950 5.376284 6.881299 10.008075 2.538848 15 C 1.294650 4.923410 6.453349 8.843724 2.525639 16 C 5.502644 4.074039 4.242201 12.867497 2.558221 17 C 5.432870 3.604973 4.521685 12.105152 2.540123 18 C 1.375531 6.057581 7.807927 6.845226 4.386999 19 C 6.824598 4.961454 4.703392 14.151196 3.846313 20 C 6.767745 4.572178 4.958196 13.449884 3.829258 21 C 6.074659 2.197277 1.320427 12.458238 3.520205 22 C 2.308910 6.449947 7.897892 7.754129 4.738843 23 C 7.344030 5.144982 5.023159 14.389969 4.310597 24 C 2.447436 6.825201 8.736541 5.378926 5.500136 25 C 6.502283 1.320401 1.351912 12.048042 4.057652 26 C 3.733359 7.962961 9.781518 4.820108 6.772097 27 C 2.818190 6.717689 8.812430 4.821393 5.579998 28 C 4.863641 8.856584 10.763810 3.501651 7.873707 29 C 4.199519 7.751466 9.888134 3.502529 6.870976 30 C 5.054203 8.765642 10.816769 2.586376 7.920936 31 C 6.446896 9.916445 11.992903 1.159385 9.239924 32 H 3.318486 4.918609 5.905944 10.903426 2.133195 33 H 3.005893 2.713994 4.196866 9.441371 2.149739 34 H 3.967156 3.295057 3.911309 11.014361 2.193988 35 H 2.723903 5.314281 7.082685 9.199310 2.808056 36 H 4.011802 5.450765 6.766566 10.952924 2.749579 37 H 3.221121 6.383594 7.831404 10.052840 3.485283 38 H 3.783607 2.023953 4.125041 9.695312 1.926942 39 H 5.189708 3.555154 4.896676 11.385662 2.706322 40 H 7.566471 5.763486 5.183460 15.002363 4.704786 41 H 7.498221 5.181114 5.599263 13.839532 4.699083 42 H 6.377541 3.221550 2.147887 13.017321 3.914265 43 H 3.348119 7.279082 8.621787 7.725363 5.746806 44 H 7.233346 2.096518 2.143750 12.294192 4.891555 45 H 4.093862 8.312119 9.965560 5.620249 7.048632 46 H 2.435370 6.021871 8.175425 5.638784 4.817313 47 H 5.827338 9.777669 11.616753 3.482227 8.843071 48 H 4.826259 7.940681 10.142493 3.483926 7.210631 11 12 13 14 15 11 C 0.000000 12 C 2.538350 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526027 3.889890 3.056791 0.000000 15 C 1.499974 2.873260 3.846983 2.481471 0.000000 16 C 3.167479 3.064728 1.389845 3.845980 4.482393 17 C 3.535984 3.650477 1.392163 3.571555 4.870061 18 C 3.659461 4.392138 5.858628 4.258241 2.213720 19 C 4.437386 4.369082 2.443070 4.857103 5.814406 20 C 4.710038 4.805335 2.431539 4.633004 6.124470 21 C 4.792797 2.523592 3.431234 5.994643 5.373563 22 C 3.902227 4.469668 6.135493 4.769065 2.429543 23 C 5.049240 5.067668 2.784220 5.160239 6.495631 24 C 4.918049 5.531566 6.989431 5.287746 3.573275 25 C 5.581918 3.463282 3.999577 6.491096 6.155237 26 C 6.147019 6.637447 8.274616 6.576692 4.716043 27 C 5.189020 5.829668 7.006426 5.292682 4.106067 28 C 7.332580 7.778806 9.374339 7.634683 5.959443 29 C 6.546996 7.099653 8.271501 6.555867 5.487785 30 C 7.508751 7.985305 9.377585 7.629853 6.286344 31 C 8.880338 9.313714 10.674650 8.927666 7.694920 32 H 1.090598 2.804990 2.629309 2.153864 2.109321 33 H 2.846184 1.088576 3.443639 4.165112 2.622162 34 H 2.715324 1.085590 2.893382 4.194100 3.009584 35 H 2.152048 4.156557 3.521476 1.086941 2.716864 36 H 2.163905 4.222395 2.681839 1.088718 3.431826 37 H 2.157940 4.687455 3.995969 1.088480 2.727677 38 H 3.217062 2.425608 2.680745 3.752829 3.734830 39 H 3.713662 3.897875 2.124422 3.553979 4.883446 40 H 5.155260 5.039741 3.415726 5.649795 6.464273 41 H 5.584784 5.718840 3.413953 5.321950 6.973251 42 H 4.943208 2.859524 3.755209 6.230400 5.512356 43 H 4.933972 5.326178 7.128823 5.814206 3.485580 44 H 6.436500 4.442904 4.781830 7.211747 7.010089 45 H 6.334671 6.778343 8.536364 6.903479 4.844100 46 H 4.532829 5.264388 6.169649 4.508772 3.696784 47 H 8.270930 8.662875 10.352213 8.616726 6.853836 48 H 7.006265 7.558098 8.525048 6.864991 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615381 6.742377 0.000000 19 C 1.380260 2.780153 7.969884 0.000000 20 C 2.748971 1.388059 8.079893 2.420648 0.000000 21 C 3.407092 4.184549 6.827481 4.135659 4.806545 22 C 6.628397 7.217777 1.368491 7.981934 8.490685 23 C 2.357925 2.380082 8.593448 1.383357 1.382146 24 C 7.882784 7.712197 1.466539 9.226669 9.080714 25 C 4.524170 4.141743 7.339686 5.119437 4.773074 26 C 9.087965 9.062169 2.503222 10.448896 10.429414 27 C 8.080629 7.490823 2.473507 9.369343 8.856308 28 C 10.278271 10.049336 3.768726 11.629376 11.426797 29 C 9.395734 8.652394 3.749720 10.665855 10.004932 30 C 10.421201 9.870810 4.258879 11.732917 11.239274 31 C 11.763436 11.084568 5.685850 13.059135 12.440949 32 H 2.761759 3.825399 4.306044 3.978374 4.790953 33 H 4.117381 4.453922 3.620435 5.440111 5.704633 34 H 2.948040 4.201837 4.640142 4.234934 5.203977 35 H 4.565070 3.785424 4.040198 5.581723 4.945722 36 H 3.391994 2.932282 5.317081 4.167061 3.785120 37 H 4.566443 4.565663 4.302514 5.519595 5.515046 38 H 3.951718 2.849644 4.889352 4.998433 4.158088 39 H 3.342594 1.079652 6.516053 3.859753 2.143161 40 H 2.146629 3.858968 8.634310 1.078866 3.402497 41 H 3.828435 2.159525 8.837017 3.390982 1.079585 42 H 3.347034 4.695004 7.056147 4.011858 5.209853 43 H 7.540495 8.249440 2.209884 8.885560 9.510646 44 H 5.392290 4.655801 8.078535 5.858997 5.169126 45 H 9.207805 9.451641 2.733431 10.575134 10.796482 46 H 7.322548 6.538659 2.658011 8.563317 7.889374 47 H 11.205129 11.073951 4.641720 12.566703 12.451501 48 H 9.735483 8.736740 4.614400 10.947510 10.051554 21 22 23 24 25 21 C 0.000000 22 C 6.789161 0.000000 23 C 4.762070 8.798601 0.000000 24 C 7.882299 2.532677 9.735018 0.000000 25 C 2.086167 7.653692 5.206251 8.108745 0.000000 26 C 8.907734 3.020791 11.032400 1.398810 9.207587 27 C 8.111623 3.764152 9.684032 1.398536 7.999680 28 C 9.986049 4.400317 12.127096 2.417286 10.082464 29 C 9.280468 4.943583 10.909300 2.417778 8.988307 30 C 10.159377 5.203887 12.076009 2.792551 9.986445 31 C 11.412432 6.607490 13.340252 4.219541 11.096621 32 H 4.768269 4.222758 4.825187 5.677403 5.909051 33 H 3.240026 3.777739 6.089207 4.646145 3.879405 34 H 2.643095 4.398670 5.188971 5.923387 4.126216 35 H 6.313808 4.841999 5.709827 4.819736 6.491891 36 H 5.974116 5.788547 4.302572 6.340991 6.424100 37 H 6.864540 4.693792 5.912108 5.331204 7.509905 38 H 3.744696 5.587954 5.046312 5.588230 3.223230 39 H 4.671362 7.182120 3.363702 7.315507 4.221490 40 H 4.585870 8.498557 2.156133 9.954796 5.815743 41 H 5.639017 9.353113 2.136565 9.739174 5.283284 42 H 1.077135 6.816104 4.893390 8.224568 3.142609 43 H 7.505057 1.076257 9.765661 2.938771 8.437265 44 H 3.126886 8.501759 5.732319 8.719319 1.077002 45 H 9.007730 2.723254 11.278555 2.156183 9.526634 46 H 7.524726 4.024161 8.780423 2.138874 7.309519 47 H 10.823624 5.059514 13.114788 3.397059 10.978077 48 H 9.645456 5.881635 11.057964 3.397750 9.138443 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405011 2.404677 1.398819 1.397613 0.000000 31 C 3.709098 3.709825 2.447073 2.447309 1.426991 32 H 6.799707 6.115553 8.060041 7.489733 8.366103 33 H 5.697540 4.984206 6.802509 6.215401 7.030305 34 H 6.919503 6.431296 8.153886 7.742906 8.521894 35 H 6.168254 4.571752 7.093136 5.752089 6.919086 36 H 7.648405 6.265794 8.688111 7.493857 8.624581 37 H 6.513083 5.466312 7.587150 6.705828 7.675050 38 H 6.888429 5.279180 7.750003 6.355905 7.521758 39 H 8.694019 6.916206 9.573247 7.985594 9.262329 40 H 11.120192 10.203280 12.349207 11.527145 12.540374 41 H 11.113073 9.382149 12.035757 10.450993 11.738695 42 H 9.184696 8.609376 10.342479 9.833736 10.642400 43 H 2.912382 4.307191 4.245363 5.305696 5.284011 44 H 9.821029 8.469981 10.594158 9.350052 10.381550 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141808 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762824 0.000000 33 H 8.347528 3.321917 0.000000 34 H 9.891056 2.564451 1.773120 0.000000 35 H 8.154557 3.051489 4.236493 4.682872 0.000000 36 H 9.893329 2.504635 4.716485 4.516004 1.771004 37 H 8.972693 2.479604 4.892112 4.822747 1.768408 38 H 8.692964 4.021730 2.539354 3.480363 3.449261 39 H 10.407866 4.271559 4.487453 4.651985 3.446744 40 H 13.893092 4.515337 6.118428 4.701975 6.465939 41 H 12.875861 5.759333 6.552771 6.205840 5.491393 42 H 11.941785 4.685867 3.632966 2.541509 6.705512 43 H 6.617418 5.156689 4.593949 5.158984 5.900077 44 H 11.403854 6.843412 4.766230 5.174157 7.101230 45 H 4.570838 6.836191 5.865076 6.895758 6.652777 46 H 4.586157 5.541060 4.535063 5.966426 3.686355 47 H 2.666694 8.938639 7.669792 8.971610 8.119360 48 H 2.667234 8.011640 6.728071 8.300537 5.950324 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930631 4.789799 0.000000 39 H 3.049373 4.601064 2.388797 0.000000 40 H 4.991421 6.190265 5.969488 4.938538 0.000000 41 H 4.431855 6.197469 4.713959 2.494736 4.285381 42 H 6.209017 6.989432 4.556515 5.338142 4.226635 43 H 6.830718 5.667194 6.562974 8.233753 9.336199 44 H 7.100970 8.264487 3.740768 4.579018 6.583862 45 H 7.983023 6.760843 7.384991 9.195107 11.159234 46 H 5.409468 4.816053 4.413041 5.909721 9.447327 47 H 9.682674 8.515687 8.761895 10.623748 13.249912 48 H 7.714755 7.085836 6.473806 7.966033 11.864715 41 42 43 44 45 41 H 0.000000 42 H 6.128389 0.000000 43 H 10.391947 7.462655 0.000000 44 H 5.479769 4.155135 9.288909 0.000000 45 H 11.553197 9.164857 2.250788 10.217514 0.000000 46 H 8.368585 8.082507 4.773564 7.752369 4.281213 47 H 13.082162 11.135093 4.694806 11.497508 2.449592 48 H 10.391713 10.284719 6.323476 9.390905 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897535 0.0621761 0.0603886 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1198788748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0800562859 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000003 -0.000004 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3129 2852. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 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 0.000000368 -0.000003302 -0.000002249 2 9 0.000000283 -0.000003623 -0.000000904 3 9 0.000000287 -0.000000244 -0.000000748 4 8 -0.000000304 0.000001598 0.000000610 5 7 -0.000000393 -0.000001624 0.000002891 6 7 0.000000351 0.000000194 -0.000001113 7 7 -0.000001191 -0.000000395 0.000003367 8 7 -0.000000776 -0.000002335 0.000005273 9 7 -0.000000523 0.000005362 0.000000765 10 6 0.000000136 -0.000000511 -0.000000157 11 6 0.000000527 -0.000000492 -0.000001854 12 6 -0.000000081 -0.000001989 0.000001524 13 6 0.000000123 -0.000000157 -0.000000426 14 6 0.000000766 0.000000935 -0.000003285 15 6 0.000000738 -0.000001230 -0.000001763 16 6 0.000000175 -0.000001990 -0.000000358 17 6 -0.000000144 0.000001300 -0.000000078 18 6 0.000000197 -0.000000420 -0.000001536 19 6 0.000000261 -0.000001958 -0.000000885 20 6 -0.000000063 0.000001337 -0.000000067 21 6 -0.000001302 -0.000003111 0.000003824 22 6 0.000000677 -0.000002716 -0.000001658 23 6 0.000000165 -0.000000177 -0.000000916 24 6 0.000000269 0.000000633 -0.000000770 25 6 -0.000001185 -0.000000795 0.000005590 26 6 0.000000170 -0.000000023 -0.000000986 27 6 -0.000000034 0.000002573 -0.000000504 28 6 -0.000000116 0.000001109 -0.000000318 29 6 -0.000000237 0.000003729 0.000000046 30 6 -0.000000147 0.000003129 -0.000000150 31 6 0.000000031 0.000004353 0.000000308 32 1 0.000000666 -0.000001975 -0.000002486 33 1 -0.000000338 -0.000001639 0.000001689 34 1 -0.000000070 -0.000003443 0.000000771 35 1 0.000000560 0.000002315 -0.000002680 36 1 0.000000747 0.000001332 -0.000003378 37 1 0.000001086 0.000000775 -0.000004631 38 1 -0.000000522 0.000001474 0.000001921 39 1 -0.000000164 0.000002594 0.000000385 40 1 0.000000422 -0.000003257 -0.000001213 41 1 -0.000000113 0.000002684 0.000000105 42 1 -0.000000610 -0.000004502 0.000003114 43 1 0.000000611 -0.000003415 -0.000001601 44 1 -0.000001545 0.000000319 0.000006372 45 1 0.000000366 -0.000001463 -0.000001259 46 1 -0.000000004 0.000003082 -0.000000384 47 1 0.000000169 0.000000678 -0.000000492 48 1 -0.000000286 0.000005280 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006372 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000104 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 6.87D-11 DEPred=-4.35D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.99341465D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43660 0.56340 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 -0.00000 0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 0.00000 1.83605 R7 2.55127 0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 -0.00000 0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 0.00000 2.49520 R13 2.49524 -0.00000 -0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 0.00000 -0.00000 2.19092 R16 2.93600 0.00000 -0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 -0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 -0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 0.00000 0.00000 -0.00000 0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 -0.00000 0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 -0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 -0.00000 0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 -0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 -0.00000 0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 -0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 -0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 -0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 -0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 -0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 -0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 -0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 -0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 -0.00000 0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 -0.00000 -0.00000 -0.00000 1.92979 A12 1.92138 -0.00000 -0.00000 -0.00000 -0.00000 1.92138 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 0.00000 -0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 -0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 -0.00000 0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 -0.00000 0.00000 1.92294 A19 1.91428 -0.00000 -0.00000 0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 -0.00000 0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 -0.00000 0.00000 -0.00000 1.88114 A24 1.88990 -0.00000 -0.00000 0.00000 -0.00000 1.88990 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 -0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 -0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 -0.00000 0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 -0.00000 0.00000 1.92208 A33 1.90204 0.00000 -0.00000 0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 -0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 -0.00000 0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 -0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 0.00000 2.04802 A41 2.15992 -0.00000 -0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 -0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 0.00000 2.09523 A45 1.99985 -0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 -0.00000 0.00000 2.07443 A47 2.20889 -0.00000 -0.00000 0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 -0.00000 0.00000 -0.00000 2.11383 A50 2.12517 -0.00000 -0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 0.00000 -0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 -0.00000 0.00000 -0.00000 2.09321 A54 1.92648 -0.00000 -0.00000 -0.00000 -0.00000 1.92648 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.988560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573148 2.602395 2 9 0 -3.555970 -0.942275 1.735040 3 9 0 -6.925335 -0.954866 -1.503819 4 8 0 -0.782271 0.312692 -1.216025 5 7 0 -2.180291 1.986194 0.808052 6 7 0 1.562387 -1.045273 0.237842 7 7 0 -1.971447 2.726874 -0.301219 8 7 0 -3.793192 3.458424 0.801935 9 7 0 8.655585 0.780384 -1.744310 10 6 0 -1.502349 -0.185897 -0.116563 11 6 0 -0.864620 -1.548203 0.272393 12 6 0 -1.373809 0.812793 1.053184 13 6 0 -2.968284 -0.396082 -0.486351 14 6 0 -0.773466 -2.475644 -0.936038 15 6 0 0.490713 -1.367157 0.889013 16 6 0 -3.929219 -0.766706 0.446876 17 6 0 -3.407845 -0.222471 -1.795840 18 6 0 2.654878 -0.936535 1.066531 19 6 0 -5.260993 -0.960871 0.140615 20 6 0 -4.735420 -0.407290 -2.156526 21 6 0 -3.275432 2.425734 1.441470 22 6 0 2.395063 -1.185960 2.386777 23 6 0 -5.638973 -0.773575 -1.176855 24 6 0 3.951082 -0.572953 0.484810 25 6 0 -2.963689 3.596885 -0.256563 26 6 0 5.120257 -0.544675 1.252208 27 6 0 4.025845 -0.245109 -0.872699 28 6 0 6.330434 -0.196267 0.684968 29 6 0 5.231514 0.103999 -1.451134 30 6 0 6.392605 0.130796 -0.673655 31 6 0 7.641073 0.489362 -1.264469 32 1 0 -1.520553 -1.988212 1.024423 33 1 0 -0.330062 1.111114 1.134389 34 1 0 -1.696965 0.379134 1.994468 35 1 0 -0.096414 -2.052495 -1.673592 36 1 0 -1.753599 -2.609437 -1.390732 37 1 0 -0.395695 -3.450298 -0.632512 38 1 0 -1.018351 1.250872 -1.305910 39 1 0 -2.679188 0.058515 -2.541328 40 1 0 -5.972367 -1.243666 0.900830 41 1 0 -5.069639 -0.271741 -3.174086 42 1 0 -3.644191 1.973892 2.347051 43 1 0 3.069486 -1.163948 3.225228 44 1 0 -3.084428 4.355393 -1.011560 45 1 0 5.089827 -0.802490 2.301317 46 1 0 3.122190 -0.267648 -1.463140 47 1 0 7.229054 -0.178190 1.284230 48 1 0 5.281156 0.356839 -2.500335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430260 0.000000 3 F 8.720037 4.673647 0.000000 4 O 4.523458 4.239945 6.279073 0.000000 5 N 4.942805 3.365670 6.042352 2.975224 0.000000 6 N 2.557727 5.333835 8.665044 3.074935 4.850008 7 N 5.855485 4.485501 6.288280 2.842408 1.350076 8 N 7.009345 4.504787 5.882512 4.799316 2.183792 9 N 9.330046 12.813879 15.679094 9.464193 11.197532 10 C 3.789007 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122475 6.343441 2.384345 3.809185 12 C 3.545639 2.882190 6.362572 2.397776 1.444774 13 C 4.969486 2.361838 4.123801 2.411107 2.823411 14 C 3.953881 4.150687 6.362439 2.802372 4.992895 15 C 1.743993 4.155951 7.803422 2.978853 4.287864 16 C 5.207843 1.352592 3.580129 3.719357 3.281411 17 C 6.196306 3.606545 3.604776 2.741573 3.628408 18 C 2.534032 6.246725 9.919048 4.310989 5.655795 19 C 6.517457 2.334446 2.339708 4.849885 4.315251 20 C 7.349438 4.101414 2.349807 4.126779 4.587611 21 C 5.786418 3.392399 5.781433 4.212254 1.339309 22 C 1.710950 5.991572 10.102473 5.032057 5.786951 23 C 7.459580 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619403 11.063315 5.107038 6.651875 25 C 6.974150 4.992119 6.161875 4.057718 2.083613 26 C 4.695259 8.698743 12.363665 6.455005 7.739546 27 C 4.961883 8.047998 10.992289 4.852525 6.805862 28 C 6.066075 9.969963 13.456659 7.379931 8.786963 29 C 6.276552 9.405651 12.202989 6.021997 7.973797 30 C 6.749781 10.292106 13.387881 7.197645 8.895645 31 C 8.172932 11.679915 14.639786 8.425336 10.148647 32 H 2.789930 2.396223 6.055698 3.295273 4.034597 33 H 3.242022 3.870875 7.397705 2.523176 2.072585 34 H 3.183079 2.295501 6.430662 3.338914 2.055196 35 H 4.383791 4.981956 6.918654 2.504771 5.178041 36 H 4.821773 3.974723 5.431137 3.084288 5.112391 37 H 3.909452 4.677907 7.044328 3.827534 5.900462 38 H 5.133279 4.527336 6.308478 0.971594 2.521832 39 H 6.389695 4.478577 4.486996 2.327945 3.896561 40 H 6.934940 2.574046 2.602669 5.817251 4.982012 41 H 8.297134 5.180765 2.588447 4.749430 5.413319 42 H 5.647106 2.981002 5.845744 4.862682 2.124070 43 H 2.443400 6.794592 11.059116 6.061454 6.582271 44 H 7.928032 5.985938 6.572193 4.656733 3.121146 45 H 4.425355 8.665450 12.604221 6.935190 7.928506 46 H 4.888333 7.435139 10.071081 3.955082 6.193094 47 H 6.764522 10.821451 14.447254 8.406757 9.666802 48 H 7.096622 9.885388 12.317143 6.198108 8.323065 6 7 8 9 10 6 N 0.000000 7 N 5.196890 0.000000 8 N 7.020236 2.251859 0.000000 9 N 7.587846 10.899777 12.985657 0.000000 10 C 3.202615 2.956076 4.401439 10.332806 0.000000 11 C 2.478809 4.453132 5.824368 10.006183 1.553662 12 C 3.569095 2.419769 3.593870 10.412289 1.543442 13 C 4.633884 3.283415 4.146971 11.750781 1.526396 14 C 2.979961 5.376276 6.881312 10.008098 2.538849 15 C 1.294650 4.923411 6.453344 8.843724 2.525640 16 C 5.502639 4.074018 4.242204 12.867481 2.558221 17 C 5.432870 3.604964 4.521715 12.105152 2.540123 18 C 1.375531 6.057573 7.807898 6.845226 4.386993 19 C 6.824595 4.961431 4.703398 14.151185 3.846314 20 C 6.767748 4.572166 4.958229 13.449889 3.829258 21 C 6.074629 2.197277 1.320427 12.458151 3.520214 22 C 2.308910 6.449962 7.897881 7.754129 4.738846 23 C 7.344031 5.144962 5.023180 14.389968 4.310597 24 C 2.447436 6.825177 8.736494 5.378926 5.500125 25 C 6.502264 1.320401 1.351911 12.047971 4.057653 26 C 3.733359 7.962941 9.781468 4.820108 6.772087 27 C 2.818189 6.717647 8.812371 4.821393 5.579981 28 C 4.863641 8.856554 10.763746 3.501652 7.873694 29 C 4.199519 7.751414 9.888064 3.502529 6.870956 30 C 5.054203 8.765597 10.816696 2.586376 7.920918 31 C 6.446896 9.916393 11.992821 1.159385 9.239905 32 H 3.318488 4.918604 5.905948 10.903429 2.133194 33 H 3.005855 2.714000 4.196863 9.441299 2.149738 34 H 3.967120 3.295058 3.911308 11.014297 2.193988 35 H 2.723912 5.314275 7.082699 9.199331 2.808057 36 H 4.011811 5.450753 6.766584 10.952945 2.749578 37 H 3.221140 6.383588 7.831414 10.052881 3.485283 38 H 3.783605 2.023951 4.125050 9.695287 1.926942 39 H 5.189711 3.555155 4.896712 11.385666 2.706321 40 H 7.566467 5.763460 5.183457 15.002350 4.704787 41 H 7.498225 5.181105 5.599303 13.839545 4.699082 42 H 6.377506 3.221550 2.147886 13.017226 3.914277 43 H 3.348119 7.279102 8.621776 7.725362 5.746810 44 H 7.233332 2.096517 2.143750 12.294125 4.891554 45 H 4.093862 8.312111 9.965518 5.620250 7.048625 46 H 2.435369 6.021823 8.175370 5.638784 4.817293 47 H 5.827338 9.777641 11.616689 3.482228 8.843058 48 H 4.826259 7.940618 10.142416 3.483925 7.210609 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889889 3.056799 0.000000 15 C 1.499975 2.873252 3.846982 2.481472 0.000000 16 C 3.167483 3.064726 1.389845 3.845997 4.482390 17 C 3.535980 3.650481 1.392163 3.571555 4.870061 18 C 3.659461 4.392112 5.858624 4.258249 2.213720 19 C 4.437390 4.369081 2.443070 4.857120 5.814404 20 C 4.710035 4.805338 2.431539 4.633008 6.124469 21 C 4.792801 2.523592 3.431251 5.994655 5.373554 22 C 3.902226 4.469662 6.135492 4.769063 2.429543 23 C 5.049240 5.067669 2.784220 5.160251 6.495630 24 C 4.918050 5.531528 6.989424 5.287759 3.573275 25 C 5.581919 3.463282 3.999576 6.491099 6.155238 26 C 6.147019 6.637410 8.274609 6.576703 4.716043 27 C 5.189021 5.829618 7.006418 5.292702 4.106067 28 C 7.332581 7.778762 9.374330 7.634698 5.959443 29 C 6.546996 7.099598 8.271491 6.555888 5.487785 30 C 7.508752 7.985254 9.377575 7.629872 6.286344 31 C 8.880339 9.313658 10.674640 8.927687 7.694920 32 H 1.090598 2.804994 2.629304 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165106 2.622157 34 H 2.715321 1.085590 2.893384 4.194099 3.009567 35 H 2.152047 4.156552 3.521488 1.086941 2.716864 36 H 2.163905 4.222396 2.681847 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425610 2.680740 3.752825 3.734841 39 H 3.713655 3.897880 2.124422 3.553969 4.883447 40 H 5.155265 5.039739 3.415726 5.649816 6.464270 41 H 5.584780 5.718845 3.413953 5.321950 6.973251 42 H 4.943215 2.859524 3.755235 6.230417 5.512342 43 H 4.933971 5.326176 7.128822 5.814203 3.485580 44 H 6.436500 4.442904 4.781825 7.211748 7.010092 45 H 6.334671 6.778316 8.536358 6.903486 4.844100 46 H 4.532830 5.264337 6.169642 4.508794 3.696784 47 H 8.270931 8.662833 10.352204 8.616740 6.853836 48 H 7.006266 7.558038 8.525038 6.865015 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615372 6.742378 0.000000 19 C 1.380260 2.780153 7.969876 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407100 4.184578 6.827446 4.135671 4.806576 22 C 6.628388 7.217780 1.368491 7.981924 8.490685 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882773 7.712199 1.466539 9.226661 9.080717 25 C 4.524157 4.141753 7.339671 5.119423 4.773081 26 C 9.087952 9.062170 2.503222 10.448885 10.429416 27 C 8.080618 7.490825 2.473507 9.369338 8.856314 28 C 10.278257 10.049337 3.768726 11.629365 11.426800 29 C 9.395722 8.652395 3.749720 10.665848 10.004938 30 C 10.421187 9.870811 4.258879 11.732908 11.239279 31 C 11.763421 11.084568 5.685850 13.059125 12.440954 32 H 2.761758 3.825388 4.306044 3.978372 4.790942 33 H 4.117380 4.453924 3.620405 5.440110 5.704635 34 H 2.948042 4.201842 4.640106 4.234936 5.203982 35 H 4.565088 3.785434 4.040204 5.581744 4.945736 36 H 3.392017 2.932277 5.317086 4.167087 3.785122 37 H 4.566457 4.565659 4.302528 5.519610 5.515046 38 H 3.951712 2.849640 4.889360 4.998425 4.158082 39 H 3.342594 1.079652 6.516059 3.859752 2.143161 40 H 2.146629 3.858968 8.634300 1.078866 3.402497 41 H 3.828435 2.159525 8.837021 3.390982 1.079585 42 H 3.347056 4.695041 7.056103 4.011888 5.209896 43 H 7.540485 8.249444 2.209884 8.885548 9.510645 44 H 5.392272 4.655806 8.078527 5.858976 5.169127 45 H 9.207791 9.451643 2.733430 10.575122 10.796483 46 H 7.322539 6.538661 2.658011 8.563314 7.889380 47 H 11.205113 11.073952 4.641720 12.566691 12.451503 48 H 9.735471 8.736741 4.614400 10.947506 10.051562 21 22 23 24 25 21 C 0.000000 22 C 6.789143 0.000000 23 C 4.762093 8.798595 0.000000 24 C 7.882248 2.532677 9.735016 0.000000 25 C 2.086167 7.653697 5.206246 8.108714 0.000000 26 C 8.907679 3.020790 11.032397 1.398810 9.207556 27 C 8.111562 3.764152 9.684034 1.398536 7.999633 28 C 9.985983 4.400317 12.127093 2.417286 10.082421 29 C 9.280396 4.943583 10.909302 2.417778 8.988249 30 C 10.159303 5.203887 12.076008 2.792551 9.986389 31 C 11.412350 6.607490 13.340252 4.219541 11.096556 32 H 4.768275 4.222756 4.825180 5.677405 5.909050 33 H 3.240021 3.777741 6.089207 4.646097 3.879407 34 H 2.643093 4.398649 5.188975 5.923340 4.126216 35 H 6.313818 4.841998 5.709846 4.819748 6.491897 36 H 5.974135 5.788545 4.302589 6.341002 6.424102 37 H 6.864549 4.693790 5.912117 5.331228 7.509907 38 H 3.744704 5.587977 5.046304 5.588227 3.223235 39 H 4.671393 7.182128 3.363702 7.315513 4.221510 40 H 4.585874 8.498544 2.156133 9.954786 5.815722 41 H 5.639052 9.353116 2.136565 9.739181 5.283297 42 H 1.077135 6.816071 4.893429 8.224507 3.142609 43 H 7.505039 1.076257 9.765654 2.938771 8.437275 44 H 3.126886 8.501771 5.732306 8.719296 1.077002 45 H 9.007682 2.723253 11.278550 2.156183 9.526614 46 H 7.524668 4.024161 8.780427 2.138874 7.309471 47 H 10.823556 5.059513 13.114784 3.397059 10.978035 48 H 9.645380 5.881635 11.057968 3.397750 9.138374 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405011 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447309 1.426991 32 H 6.799708 6.115555 8.060042 7.489735 8.366106 33 H 5.697498 4.984142 6.802457 6.215330 7.030241 34 H 6.919457 6.431242 8.153833 7.742848 8.521836 35 H 6.168264 4.571772 7.093149 5.752110 6.919104 36 H 7.648415 6.265810 8.688124 7.493876 8.624599 37 H 6.513105 5.466347 7.587179 6.705867 7.675086 38 H 6.888430 5.279162 7.749997 6.355881 7.521741 39 H 8.694026 6.916211 9.573254 7.985599 9.262335 40 H 11.120177 10.203272 12.349192 11.527136 12.540362 41 H 11.113080 9.382160 12.035766 10.451005 11.738706 42 H 9.184629 8.609309 10.342400 9.833659 10.642318 43 H 2.912381 4.307191 4.245363 5.305696 5.284011 44 H 9.821007 8.469940 10.594123 9.349999 10.381501 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141808 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347460 3.321924 0.000000 34 H 9.890994 2.564456 1.773120 0.000000 35 H 8.154577 3.051489 4.236481 4.682867 0.000000 36 H 9.893349 2.504636 4.716481 4.516009 1.771004 37 H 8.972733 2.479603 4.892108 4.822745 1.768408 38 H 8.692942 4.021730 2.539357 3.480364 3.449259 39 H 10.407871 4.271546 4.487455 4.651990 3.446745 40 H 13.893079 4.515337 6.118427 4.701977 6.465962 41 H 12.875874 5.759320 6.552773 6.205846 5.491405 42 H 11.941695 4.685878 3.632958 2.541507 6.705526 43 H 6.617418 5.156686 4.593957 5.158965 5.900074 44 H 11.403795 6.843409 4.766233 5.174157 7.101235 45 H 4.570838 6.836192 5.865049 6.895719 6.652782 46 H 4.586157 5.541062 4.534995 5.966374 3.686378 47 H 2.666694 8.938640 7.669745 8.971558 8.119373 48 H 2.667234 8.011643 6.727994 8.300477 5.950349 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930619 4.789797 0.000000 39 H 3.049353 4.601053 2.388797 0.000000 40 H 4.991451 6.190285 5.969479 4.938538 0.000000 41 H 4.431850 6.197465 4.713954 2.494737 4.285381 42 H 6.209047 6.989446 4.556524 5.338178 4.226658 43 H 6.830715 5.667189 6.563001 8.233762 9.336182 44 H 7.100967 8.264488 3.740771 4.579036 6.583835 45 H 7.983029 6.760857 7.385000 9.195115 11.159217 46 H 5.409485 4.816089 4.413015 5.909725 9.447323 47 H 9.682687 8.515714 8.761891 10.623755 13.249896 48 H 7.714777 7.085879 6.473773 7.966037 11.864708 41 42 43 44 45 41 H 0.000000 42 H 6.128436 0.000000 43 H 10.391949 7.462620 0.000000 44 H 5.479776 4.155134 9.288927 0.000000 45 H 11.553202 9.164795 2.250787 10.217503 0.000000 46 H 8.368597 8.082447 4.773565 7.752324 4.281213 47 H 13.082171 11.135012 4.694805 11.497475 2.449592 48 H 10.391728 10.284640 6.323476 9.390840 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897529 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1207141988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0808916184 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3273. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3458 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3273. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3324 2786. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000667 -0.000003365 -0.000002068 2 9 0.000000392 -0.000003612 -0.000000947 3 9 0.000000223 -0.000000249 -0.000000791 4 8 -0.000000197 0.000001395 0.000000609 5 7 -0.000000693 -0.000001916 0.000003112 6 7 0.000000362 0.000000179 -0.000001424 7 7 -0.000000889 -0.000000258 0.000004043 8 7 -0.000001132 -0.000002440 0.000005130 9 7 -0.000000419 0.000005313 0.000000740 10 6 0.000000033 -0.000000374 0.000000010 11 6 0.000000470 -0.000000656 -0.000001993 12 6 -0.000000259 -0.000001927 0.000001348 13 6 0.000000077 -0.000000332 -0.000000210 14 6 0.000000755 0.000001047 -0.000003248 15 6 0.000000474 -0.000001065 -0.000001779 16 6 0.000000183 -0.000001950 -0.000000758 17 6 -0.000000054 0.000001344 0.000000021 18 6 0.000000323 -0.000000590 -0.000001298 19 6 0.000000321 -0.000001970 -0.000000920 20 6 -0.000000043 0.000001391 -0.000000156 21 6 -0.000000741 -0.000003079 0.000003637 22 6 0.000000490 -0.000002508 -0.000001624 23 6 0.000000151 -0.000000285 -0.000000551 24 6 0.000000172 0.000000660 -0.000000908 25 6 -0.000001378 -0.000000579 0.000005336 26 6 0.000000217 -0.000000016 -0.000000888 27 6 -0.000000020 0.000002561 -0.000000422 28 6 0.000000084 0.000001179 -0.000000464 29 6 -0.000000198 0.000003763 -0.000000022 30 6 -0.000000135 0.000003077 -0.000000022 31 6 -0.000000164 0.000004374 0.000000342 32 1 0.000000696 -0.000001938 -0.000002531 33 1 -0.000000342 -0.000001688 0.000001697 34 1 -0.000000038 -0.000003330 0.000000734 35 1 0.000000561 0.000002284 -0.000002697 36 1 0.000000762 0.000001333 -0.000003386 37 1 0.000001095 0.000000737 -0.000004625 38 1 -0.000000529 0.000001495 0.000001929 39 1 -0.000000190 0.000002626 0.000000361 40 1 0.000000449 -0.000003266 -0.000001262 41 1 -0.000000123 0.000002698 0.000000035 42 1 -0.000000557 -0.000004483 0.000003063 43 1 0.000000534 -0.000003442 -0.000001657 44 1 -0.000001551 0.000000357 0.000006354 45 1 0.000000366 -0.000001477 -0.000001255 46 1 -0.000000020 0.000003078 -0.000000402 47 1 0.000000105 0.000000655 -0.000000512 48 1 -0.000000291 0.000005249 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006354 RMS 0.000001916 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 0.000000017 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -7.73D-11 DEPred=-4.99D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-4.33847771D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.800998D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742508 -1.573132 2.602398 2 9 0 -3.555973 -0.942287 1.735036 3 9 0 -6.925330 -0.954872 -1.503830 4 8 0 -0.782270 0.312702 -1.216017 5 7 0 -2.180301 1.986194 0.808061 6 7 0 1.562390 -1.045271 0.237842 7 7 0 -1.971451 2.726881 -0.301204 8 7 0 -3.793210 3.458415 0.801938 9 7 0 8.655592 0.780357 -1.744320 10 6 0 -1.502350 -0.185892 -0.116558 11 6 0 -0.864617 -1.548198 0.272395 12 6 0 -1.373816 0.812795 1.053192 13 6 0 -2.968283 -0.396080 -0.486351 14 6 0 -0.773463 -2.475636 -0.936038 15 6 0 0.490715 -1.367150 0.889014 16 6 0 -3.929219 -0.766712 0.446872 17 6 0 -3.407842 -0.222463 -1.795840 18 6 0 2.654880 -0.936529 1.066531 19 6 0 -5.260992 -0.960880 0.140607 20 6 0 -4.735416 -0.407284 -2.156530 21 6 0 -3.275450 2.425726 1.441472 22 6 0 2.395065 -1.185946 2.386778 23 6 0 -5.638970 -0.773578 -1.176863 24 6 0 3.951085 -0.572952 0.484808 25 6 0 -2.963699 3.596886 -0.256553 26 6 0 5.120258 -0.544665 1.252208 27 6 0 4.025851 -0.245124 -0.872705 28 6 0 6.330437 -0.196263 0.684966 29 6 0 5.231521 0.103976 -1.451142 30 6 0 6.392610 0.130784 -0.673661 31 6 0 7.641080 0.489342 -1.264478 32 1 0 -1.520549 -1.988209 1.024424 33 1 0 -0.330070 1.111119 1.134401 34 1 0 -1.696974 0.379132 1.994474 35 1 0 -0.096413 -2.052483 -1.673592 36 1 0 -1.753595 -2.609430 -1.390732 37 1 0 -0.395688 -3.450289 -0.632515 38 1 0 -1.018351 1.250882 -1.305898 39 1 0 -2.679184 0.058530 -2.541325 40 1 0 -5.972366 -1.243682 0.900818 41 1 0 -5.069633 -0.271731 -3.174090 42 1 0 -3.644213 1.973878 2.347048 43 1 0 3.069488 -1.163931 3.225229 44 1 0 -3.084436 4.355397 -1.011546 45 1 0 5.089827 -0.802465 2.301320 46 1 0 3.122197 -0.267671 -1.463147 47 1 0 7.229055 -0.178178 1.284230 48 1 0 5.281164 0.356803 -2.500346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430261 0.000000 3 F 8.720039 4.673647 0.000000 4 O 4.523451 4.239945 6.279073 0.000000 5 N 4.942798 3.365674 6.042352 2.975224 0.000000 6 N 2.557727 5.333838 8.665044 3.074936 4.850017 7 N 5.855475 4.485507 6.288285 2.842410 1.350076 8 N 7.009340 4.504790 5.882504 4.799313 2.183792 9 N 9.330047 12.813889 15.679094 9.464199 11.197556 10 C 3.789003 2.866687 5.650183 1.405675 2.456114 11 C 2.830616 3.122473 6.343441 2.384345 3.809185 12 C 3.545633 2.882192 6.362572 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823411 14 C 3.953885 4.150681 6.362435 2.802373 4.992895 15 C 1.743993 4.155953 7.803422 2.978851 4.287866 16 C 5.207843 1.352592 3.580129 3.719358 3.281413 17 C 6.196306 3.606545 3.604776 2.741573 3.628405 18 C 2.534032 6.246729 9.919048 4.310987 5.655802 19 C 6.517459 2.334446 2.339708 4.849886 4.315253 20 C 7.349438 4.101414 2.349807 4.126779 4.587609 21 C 5.786414 3.392401 5.781425 4.212251 1.339309 22 C 1.710950 5.991576 10.102474 5.032051 5.786950 23 C 7.459581 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619409 11.063315 5.107038 6.651888 25 C 6.974141 4.992124 6.161876 4.057717 2.083613 26 C 4.695259 8.698748 12.363665 6.455002 7.739553 27 C 4.961884 8.048006 10.992289 4.852532 6.805885 28 C 6.066075 9.969969 13.456659 7.379931 8.786974 29 C 6.276553 9.405660 12.202990 6.022004 7.973822 30 C 6.749782 10.292114 13.387881 7.197649 8.895665 31 C 8.172932 11.679924 14.639786 8.425341 10.148670 32 H 2.789931 2.396220 6.055700 3.295273 4.034596 33 H 3.242011 3.870876 7.397705 2.523176 2.072585 34 H 3.183076 2.295503 6.430662 3.338914 2.055196 35 H 4.383795 4.981951 6.918647 2.504771 5.178041 36 H 4.821776 3.974714 5.431132 3.084292 5.112390 37 H 3.909459 4.677902 7.044325 3.827535 5.900462 38 H 5.133269 4.527338 6.308481 0.971594 2.521831 39 H 6.389693 4.478577 4.486996 2.327945 3.896558 40 H 6.934943 2.574046 2.602669 5.817252 4.982014 41 H 8.297134 5.180765 2.588447 4.749431 5.413317 42 H 5.647105 2.981000 5.845731 4.862679 2.124069 43 H 2.443399 6.794596 11.059118 6.061448 6.582269 44 H 7.928023 5.985943 6.572196 4.656732 3.121146 45 H 4.425355 8.665454 12.604221 6.935185 7.928506 46 H 4.888333 7.435148 10.071082 3.955094 6.193123 47 H 6.764522 10.821456 14.447254 8.406755 9.666810 48 H 7.096623 9.885398 12.317144 6.198120 8.323097 6 7 8 9 10 6 N 0.000000 7 N 5.196897 0.000000 8 N 7.020245 2.251859 0.000000 9 N 7.587846 10.899798 12.985688 0.000000 10 C 3.202618 2.956078 4.401437 10.332814 0.000000 11 C 2.478809 4.453134 5.824366 10.006183 1.553662 12 C 3.569105 2.419769 3.593870 10.412308 1.543442 13 C 4.633886 3.283419 4.146966 11.750786 1.526396 14 C 2.979957 5.376279 6.881307 10.008091 2.538849 15 C 1.294650 4.923411 6.453346 8.843724 2.525640 16 C 5.502641 4.074023 4.242201 12.867487 2.558221 17 C 5.432871 3.604966 4.521705 12.105154 2.540123 18 C 1.375531 6.057575 7.807907 6.845226 4.386995 19 C 6.824597 4.961437 4.703394 14.151190 3.846314 20 C 6.767748 4.572169 4.958217 13.449889 3.829258 21 C 6.074639 2.197277 1.320427 12.458181 3.520211 22 C 2.308910 6.449956 7.897882 7.754130 4.738844 23 C 7.344031 5.144967 5.023172 14.389970 4.310597 24 C 2.447436 6.825185 8.736509 5.378926 5.500129 25 C 6.502271 1.320401 1.351911 12.047997 4.057653 26 C 3.733359 7.962942 9.781478 4.820108 6.772089 27 C 2.818189 6.717668 8.812397 4.821393 5.579989 28 C 4.863641 8.856560 10.763762 3.501652 7.873697 29 C 4.199519 7.751438 9.888094 3.502529 6.870965 30 C 5.054203 8.765613 10.816721 2.586376 7.920925 31 C 6.446896 9.916412 11.992850 1.159385 9.239912 32 H 3.318487 4.918605 5.905946 10.903429 2.133194 33 H 3.005867 2.713998 4.196864 9.441323 2.149739 34 H 3.967131 3.295058 3.911308 11.014317 2.193988 35 H 2.723910 5.314277 7.082694 9.199325 2.808056 36 H 4.011808 5.450757 6.766578 10.952939 2.749579 37 H 3.221134 6.383590 7.831411 10.052868 3.485283 38 H 3.783606 2.023952 4.125047 9.695297 1.926942 39 H 5.189711 3.555154 4.896701 11.385667 2.706321 40 H 7.566469 5.763467 5.183456 15.002355 4.704786 41 H 7.498225 5.181107 5.599290 13.839543 4.699083 42 H 6.377517 3.221550 2.147886 13.017257 3.914273 43 H 3.348119 7.279095 8.621777 7.725363 5.746808 44 H 7.233338 2.096517 2.143750 12.294151 4.891554 45 H 4.093862 8.312104 9.965520 5.620250 7.048624 46 H 2.435369 6.021852 8.175401 5.638784 4.817305 47 H 5.827338 9.777643 11.616701 3.482228 8.843060 48 H 4.826258 7.940651 10.142453 3.483926 7.210620 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056797 0.000000 15 C 1.499975 2.873255 3.846982 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845992 4.482391 17 C 3.535981 3.650480 1.392163 3.571555 4.870061 18 C 3.659461 4.392119 5.858625 4.258247 2.213720 19 C 4.437389 4.369082 2.443070 4.857115 5.814405 20 C 4.710036 4.805337 2.431539 4.633007 6.124470 21 C 4.792799 2.523592 3.431245 5.994651 5.373557 22 C 3.902227 4.469662 6.135492 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160248 6.495630 24 C 4.918050 5.531539 6.989427 5.287756 3.573275 25 C 5.581919 3.463282 3.999576 6.491098 6.155238 26 C 6.147020 6.637417 8.274610 6.576703 4.716043 27 C 5.189021 5.829638 7.006423 5.292694 4.106067 28 C 7.332581 7.778772 9.374332 7.634696 5.959443 29 C 6.546996 7.099619 8.271497 6.555880 5.487785 30 C 7.508752 7.985270 9.377579 7.629867 6.286344 31 C 8.880340 9.313676 10.674644 8.927681 7.694921 32 H 1.090598 2.804993 2.629305 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165108 2.622159 34 H 2.715322 1.085590 2.893384 4.194099 3.009572 35 H 2.152047 4.156553 3.521484 1.086941 2.716864 36 H 2.163905 4.222395 2.681845 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727678 38 H 3.217063 2.425610 2.680742 3.752826 3.734837 39 H 3.713657 3.897878 2.124422 3.553972 4.883447 40 H 5.155263 5.039740 3.415726 5.649809 6.464271 41 H 5.584781 5.718844 3.413953 5.321950 6.973251 42 H 4.943213 2.859524 3.755227 6.230412 5.512346 43 H 4.933971 5.326175 7.128821 5.814205 3.485580 44 H 6.436500 4.442904 4.781826 7.211748 7.010091 45 H 6.334672 6.778316 8.536357 6.903488 4.844100 46 H 4.532829 5.264362 6.169649 4.508782 3.696784 47 H 8.270931 8.662840 10.352205 8.616739 6.853837 48 H 7.006266 7.558064 8.525045 6.865004 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615374 6.742378 0.000000 19 C 1.380260 2.780153 7.969878 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407096 4.184569 6.827456 4.135666 4.806565 22 C 6.628390 7.217778 1.368491 7.981926 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882777 7.712199 1.466539 9.226664 9.080717 25 C 4.524160 4.141750 7.339676 5.119426 4.773078 26 C 9.087954 9.062169 2.503222 10.448888 10.429415 27 C 8.080623 7.490827 2.473507 9.369342 8.856314 28 C 10.278260 10.049336 3.768727 11.629367 11.426799 29 C 9.395728 8.652397 3.749720 10.665853 10.004939 30 C 10.421192 9.870812 4.258879 11.732911 11.239279 31 C 11.763426 11.084570 5.685850 13.059130 12.440954 32 H 2.761759 3.825392 4.306044 3.978373 4.790945 33 H 4.117380 4.453923 3.620414 5.440110 5.704634 34 H 2.948042 4.201841 4.640116 4.234936 5.203981 35 H 4.565082 3.785431 4.040203 5.581737 4.945732 36 H 3.392010 2.932279 5.317085 4.167079 3.785122 37 H 4.566453 4.565661 4.302524 5.519606 5.515046 38 H 3.951714 2.849642 4.889357 4.998427 4.158085 39 H 3.342594 1.079652 6.516058 3.859753 2.143161 40 H 2.146629 3.858968 8.634303 1.078866 3.402497 41 H 3.828435 2.159525 8.837020 3.390982 1.079585 42 H 3.347048 4.695029 7.056116 4.011878 5.209882 43 H 7.540487 8.249442 2.209884 8.885551 9.510645 44 H 5.392276 4.655804 8.078530 5.858981 5.169125 45 H 9.207793 9.451640 2.733431 10.575123 10.796481 46 H 7.322546 6.538665 2.658011 8.563318 7.889382 47 H 11.205116 11.073951 4.641720 12.566693 12.451502 48 H 9.735479 8.736745 4.614400 10.947510 10.051563 21 22 23 24 25 21 C 0.000000 22 C 6.789146 0.000000 23 C 4.762085 8.798597 0.000000 24 C 7.882263 2.532677 9.735017 0.000000 25 C 2.086167 7.653694 5.206246 8.108724 0.000000 26 C 8.907691 3.020790 11.032397 1.398810 9.207561 27 C 8.111587 3.764152 9.684035 1.398536 7.999656 28 C 9.985999 4.400317 12.127093 2.417286 10.082430 29 C 9.280425 4.943583 10.909303 2.417778 8.988276 30 C 10.159327 5.203887 12.076009 2.792551 9.986410 31 C 11.412378 6.607491 13.340254 4.219541 11.096580 32 H 4.768273 4.222756 4.825182 5.677404 5.909050 33 H 3.240022 3.777739 6.089207 4.646112 3.879407 34 H 2.643094 4.398653 5.188974 5.923354 4.126216 35 H 6.313815 4.841999 5.709840 4.819745 6.491895 36 H 5.974129 5.788546 4.302584 6.340999 6.424101 37 H 6.864546 4.693792 5.912114 5.331221 7.509907 38 H 3.744702 5.587969 5.046307 5.588228 3.223234 39 H 4.671383 7.182125 3.363702 7.315512 4.221504 40 H 4.585872 8.498547 2.156133 9.954789 5.815727 41 H 5.639041 9.353115 2.136565 9.739180 5.283292 42 H 1.077135 6.816079 4.893416 8.224526 3.142609 43 H 7.505042 1.076257 9.765655 2.938771 8.437270 44 H 3.126886 8.501766 5.732308 8.719304 1.077002 45 H 9.007686 2.723253 11.278549 2.156183 9.526610 46 H 7.524698 4.024161 8.780430 2.138874 7.309501 47 H 10.823570 5.059513 13.114784 3.397059 10.978040 48 H 9.645414 5.881635 11.057970 3.397750 9.138409 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799708 6.115554 8.060042 7.489734 8.366105 33 H 5.697506 4.984167 6.802469 6.215357 7.030262 34 H 6.919466 6.431262 8.153846 7.742869 8.521854 35 H 6.168264 4.571764 7.093148 5.752102 6.919099 36 H 7.648415 6.265803 8.688122 7.493869 8.624594 37 H 6.513102 5.466332 7.587173 6.705851 7.675075 38 H 6.888426 5.279172 7.749996 6.355894 7.521747 39 H 8.694023 6.916212 9.573251 7.985601 9.262335 40 H 11.120181 10.203276 12.349196 11.527141 12.540366 41 H 11.113078 9.382159 12.035763 10.451004 11.738705 42 H 9.184644 8.609336 10.342420 9.833688 10.642345 43 H 2.912381 4.307192 4.245363 5.305697 5.284011 44 H 9.821008 8.469962 10.594130 9.350025 10.381519 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141808 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762826 0.000000 33 H 8.347482 3.321922 0.000000 34 H 9.891014 2.564454 1.773120 0.000000 35 H 8.154572 3.051489 4.236484 4.682868 0.000000 36 H 9.893344 2.504636 4.716482 4.516008 1.771004 37 H 8.972720 2.479604 4.892109 4.822745 1.768408 38 H 8.692951 4.021730 2.539355 3.480364 3.449260 39 H 10.407871 4.271550 4.487454 4.651988 3.446744 40 H 13.893084 4.515337 6.118427 4.701977 6.465955 41 H 12.875872 5.759324 6.552772 6.205844 5.491402 42 H 11.941725 4.685874 3.632961 2.541508 6.705521 43 H 6.617418 5.156687 4.593953 5.158968 5.900076 44 H 11.403818 6.843410 4.766232 5.174157 7.101234 45 H 4.570839 6.836193 5.865048 6.895723 6.652785 46 H 4.586158 5.541060 4.535026 5.966397 3.686365 47 H 2.666694 8.938640 7.669753 8.971568 8.119373 48 H 2.667234 8.011641 6.728026 8.300501 5.950338 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930623 4.789798 0.000000 39 H 3.049359 4.601056 2.388797 0.000000 40 H 4.991442 6.190279 5.969482 4.938538 0.000000 41 H 4.431852 6.197467 4.713956 2.494737 4.285381 42 H 6.209037 6.989441 4.556521 5.338167 4.226650 43 H 6.830717 5.667192 6.562991 8.233759 9.336186 44 H 7.100967 8.264488 3.740770 4.579030 6.583841 45 H 7.983032 6.760860 7.384991 9.195111 11.159220 46 H 5.409476 4.816069 4.413033 5.909729 9.447328 47 H 9.682687 8.515711 8.761888 10.623752 13.249899 48 H 7.714767 7.085859 6.473791 7.966040 11.864713 41 42 43 44 45 41 H 0.000000 42 H 6.128421 0.000000 43 H 10.391948 7.462628 0.000000 44 H 5.479773 4.155134 9.288920 0.000000 45 H 11.553200 9.164804 2.250786 10.217495 0.000000 46 H 8.368597 8.082476 4.773565 7.752354 4.281213 47 H 13.082168 11.135030 4.694804 11.497478 2.449592 48 H 10.391727 10.284674 6.323477 9.390876 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897532 0.0621763 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1204550179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0806324337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2439 940. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000576 -0.000003361 -0.000002124 2 9 0.000000353 -0.000003604 -0.000000972 3 9 0.000000206 -0.000000249 -0.000000778 4 8 -0.000000229 0.000001465 0.000000628 5 7 -0.000000568 -0.000001794 0.000002900 6 7 0.000000324 0.000000225 -0.000001328 7 7 -0.000001087 -0.000000245 0.000003909 8 7 -0.000001088 -0.000002316 0.000005185 9 7 -0.000000419 0.000005356 0.000000746 10 6 0.000000054 -0.000000341 -0.000000092 11 6 0.000000530 -0.000000658 -0.000001916 12 6 -0.000000207 -0.000001937 0.000001393 13 6 0.000000077 -0.000000295 -0.000000305 14 6 0.000000748 0.000001002 -0.000003268 15 6 0.000000517 -0.000001099 -0.000001779 16 6 0.000000291 -0.000001959 -0.000000577 17 6 -0.000000093 0.000001329 -0.000000001 18 6 0.000000333 -0.000000574 -0.000001374 19 6 0.000000283 -0.000001969 -0.000000859 20 6 0.000000004 0.000001384 -0.000000138 21 6 -0.000000907 -0.000003142 0.000003796 22 6 0.000000551 -0.000002532 -0.000001672 23 6 0.000000151 -0.000000243 -0.000000753 24 6 0.000000223 0.000000645 -0.000000813 25 6 -0.000001163 -0.000000751 0.000005308 26 6 0.000000173 -0.000000026 -0.000000936 27 6 0.000000000 0.000002565 -0.000000423 28 6 0.000000017 0.000001145 -0.000000387 29 6 -0.000000213 0.000003775 -0.000000048 30 6 -0.000000158 0.000003094 -0.000000045 31 6 -0.000000160 0.000004331 0.000000333 32 1 0.000000685 -0.000001942 -0.000002527 33 1 -0.000000345 -0.000001679 0.000001708 34 1 -0.000000061 -0.000003374 0.000000777 35 1 0.000000567 0.000002294 -0.000002708 36 1 0.000000772 0.000001338 -0.000003377 37 1 0.000001090 0.000000751 -0.000004627 38 1 -0.000000543 0.000001431 0.000001946 39 1 -0.000000200 0.000002610 0.000000389 40 1 0.000000415 -0.000003268 -0.000001225 41 1 -0.000000115 0.000002685 0.000000071 42 1 -0.000000578 -0.000004506 0.000003114 43 1 0.000000558 -0.000003444 -0.000001636 44 1 -0.000001560 0.000000357 0.000006363 45 1 0.000000375 -0.000001478 -0.000001282 46 1 -0.000000017 0.000003086 -0.000000413 47 1 0.000000125 0.000000657 -0.000000513 48 1 -0.000000288 0.000005262 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006363 RMS 0.000001917 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 0.000000034 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -1.00D-11 DEPred=-1.80D-12 R= 5.55D+00 Trust test= 5.55D+00 RLast= 3.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.18651854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92979 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 -0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 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 0.000030 0.000004 NO Predicted change in Energy=-9.828222D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573173 2.602389 2 9 0 -3.555966 -0.942258 1.735045 3 9 0 -6.925343 -0.954853 -1.503800 4 8 0 -0.782273 0.312677 -1.216039 5 7 0 -2.180276 1.986192 0.808039 6 7 0 1.562384 -1.045278 0.237841 7 7 0 -1.971441 2.726863 -0.301240 8 7 0 -3.793165 3.458435 0.801935 9 7 0 8.655575 0.780422 -1.744293 10 6 0 -1.502348 -0.185904 -0.116571 11 6 0 -0.864623 -1.548212 0.272388 12 6 0 -1.373797 0.812790 1.053171 13 6 0 -2.968285 -0.396085 -0.486351 14 6 0 -0.773472 -2.475656 -0.936041 15 6 0 0.490710 -1.367169 0.889009 16 6 0 -3.929219 -0.766695 0.446882 17 6 0 -3.407850 -0.222482 -1.795840 18 6 0 2.654874 -0.936545 1.066530 19 6 0 -5.260995 -0.960855 0.140628 20 6 0 -4.735428 -0.407296 -2.156520 21 6 0 -3.275405 2.425745 1.441469 22 6 0 2.395060 -1.185982 2.386775 23 6 0 -5.638979 -0.773567 -1.176843 24 6 0 3.951077 -0.572954 0.484813 25 6 0 -2.963676 3.596882 -0.256576 26 6 0 5.120252 -0.544682 1.252211 27 6 0 4.025839 -0.245094 -0.872693 28 6 0 6.330428 -0.196263 0.684975 29 6 0 5.231507 0.104022 -1.451124 30 6 0 6.392598 0.130815 -0.673645 31 6 0 7.641065 0.489391 -1.264456 32 1 0 -1.520558 -1.988217 1.024418 33 1 0 -0.330048 1.111106 1.134369 34 1 0 -1.696948 0.379135 1.994459 35 1 0 -0.096417 -2.052511 -1.673595 36 1 0 -1.753604 -2.609445 -1.390736 37 1 0 -0.395706 -3.450310 -0.632512 38 1 0 -1.018353 1.250856 -1.305928 39 1 0 -2.679194 0.058494 -2.541334 40 1 0 -5.972368 -1.243639 0.900847 41 1 0 -5.069650 -0.271754 -3.174080 42 1 0 -3.644155 1.973912 2.347058 43 1 0 3.069483 -1.163975 3.225225 44 1 0 -3.084420 4.355386 -1.011576 45 1 0 5.089823 -0.802508 2.301317 46 1 0 3.122183 -0.267629 -1.463133 47 1 0 7.229048 -0.178191 1.284237 48 1 0 5.281147 0.356875 -2.500323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720033 4.673647 0.000000 4 O 4.523468 4.239945 6.279072 0.000000 5 N 4.942814 3.365663 6.042352 2.975224 0.000000 6 N 2.557727 5.333830 8.665044 3.074935 4.849994 7 N 5.855499 4.485491 6.288269 2.842407 1.350076 8 N 7.009351 4.504781 5.882522 4.799321 2.183792 9 N 9.330047 12.813866 15.679095 9.464186 11.197497 10 C 3.789012 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122479 6.343442 2.384346 3.809184 12 C 3.545648 2.882188 6.362573 2.397776 1.444774 13 C 4.969487 2.361838 4.123801 2.411107 2.823411 14 C 3.953877 4.150697 6.362445 2.802370 4.992895 15 C 1.743993 4.155949 7.803421 2.978858 4.287862 16 C 5.207840 1.352592 3.580129 3.719357 3.281406 17 C 6.196307 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246717 9.919047 4.310993 5.655783 19 C 6.517453 2.334446 2.339708 4.849885 4.315247 20 C 7.349436 4.101414 2.349807 4.126778 4.587614 21 C 5.786421 3.392395 5.781444 4.212258 1.339309 22 C 1.710950 5.991566 10.102470 5.032066 5.786950 23 C 7.459577 3.584201 1.339588 4.976852 4.849604 24 C 3.972344 7.619394 11.063315 5.107038 6.651856 25 C 6.974161 4.992109 6.161872 4.057720 2.083613 26 C 4.695259 8.698733 12.363664 6.455007 7.739529 27 C 4.961883 8.047988 10.992290 4.852518 6.805833 28 C 6.066075 9.969952 13.456658 7.379931 8.786941 29 C 6.276552 9.405640 12.202991 6.021989 7.973763 30 C 6.749781 10.292094 13.387882 7.197641 8.895615 31 C 8.172932 11.679903 14.639787 8.425330 10.148615 32 H 2.789928 2.396228 6.055694 3.295273 4.034597 33 H 3.242037 3.870874 7.397705 2.523175 2.072586 34 H 3.183082 2.295500 6.430665 3.338914 2.055196 35 H 4.383787 4.981965 6.918665 2.504770 5.178041 36 H 4.821770 3.974737 5.431146 3.084282 5.112391 37 H 3.909444 4.677917 7.044332 3.827533 5.900461 38 H 5.133293 4.527333 6.308474 0.971594 2.521833 39 H 6.389697 4.478577 4.486996 2.327944 3.896568 40 H 6.934935 2.574046 2.602669 5.817251 4.982007 41 H 8.297132 5.180765 2.588447 4.749430 5.413324 42 H 5.647104 2.981003 5.845764 4.862688 2.124070 43 H 2.443400 6.794584 11.059112 6.061464 6.582272 44 H 7.928045 5.985926 6.572185 4.656735 3.121146 45 H 4.425355 8.665441 12.604219 6.935196 7.928497 46 H 4.888332 7.435129 10.071083 3.955071 6.193061 47 H 6.764522 10.821439 14.447254 8.406759 9.666783 48 H 7.096622 9.885376 12.317147 6.198097 8.323027 6 7 8 9 10 6 N 0.000000 7 N 5.196882 0.000000 8 N 7.020223 2.251859 0.000000 9 N 7.587846 10.899748 12.985614 0.000000 10 C 3.202610 2.956073 4.401443 10.332796 0.000000 11 C 2.478809 4.453130 5.824371 10.006184 1.553662 12 C 3.569081 2.419770 3.593870 10.412260 1.543442 13 C 4.633882 3.283408 4.146978 11.750775 1.526396 14 C 2.979966 5.376273 6.881318 10.008109 2.538849 15 C 1.294650 4.923412 6.453342 8.843724 2.525640 16 C 5.502636 4.074007 4.242204 12.867473 2.558222 17 C 5.432870 3.604960 4.521731 12.105152 2.540123 18 C 1.375531 6.057569 7.807885 6.845226 4.386990 19 C 6.824594 4.961419 4.703400 14.151180 3.846314 20 C 6.767748 4.572160 4.958245 13.449891 3.829258 21 C 6.074613 2.197277 1.320427 12.458109 3.520218 22 C 2.308910 6.449970 7.897876 7.754129 4.738848 23 C 7.344031 5.144952 5.023190 14.389968 4.310597 24 C 2.447435 6.825166 8.736472 5.378926 5.500119 25 C 6.502255 1.320401 1.351911 12.047936 4.057654 26 C 3.733359 7.962934 9.781446 4.820109 6.772083 27 C 2.818189 6.717623 8.812340 4.821393 5.579971 28 C 4.863641 8.856541 10.763718 3.501652 7.873688 29 C 4.199519 7.751386 9.888026 3.502529 6.870945 30 C 5.054203 8.765575 10.816661 2.586377 7.920910 31 C 6.446896 9.916367 11.992781 1.159385 9.239895 32 H 3.318488 4.918602 5.905951 10.903431 2.133194 33 H 3.005837 2.714003 4.196861 9.441264 2.149738 34 H 3.967103 3.295058 3.911307 11.014266 2.193988 35 H 2.723917 5.314273 7.082706 9.199341 2.808058 36 H 4.011815 5.450747 6.766593 10.952955 2.749578 37 H 3.221150 6.383585 7.831419 10.052902 3.485283 38 H 3.783604 2.023950 4.125054 9.695275 1.926941 39 H 5.189711 3.555155 4.896731 11.385668 2.706321 40 H 7.566466 5.763447 5.183455 15.002343 4.704787 41 H 7.498227 5.181101 5.599323 13.839551 4.699082 42 H 6.377488 3.221550 2.147887 13.017179 3.914283 43 H 3.348119 7.279114 8.621772 7.725362 5.746813 44 H 7.233326 2.096517 2.143750 12.294093 4.891554 45 H 4.093861 8.312112 9.965503 5.620250 7.048624 46 H 2.435369 6.021793 8.175337 5.638784 4.817281 47 H 5.827338 9.777631 11.616662 3.482228 8.843053 48 H 4.826259 7.940583 10.142373 3.483925 7.210596 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056803 0.000000 15 C 1.499975 2.873248 3.846981 2.481472 0.000000 16 C 3.167486 3.064725 1.389845 3.846005 4.482389 17 C 3.535977 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392099 5.858622 4.258252 2.213720 19 C 4.437391 4.369081 2.443070 4.857129 5.814403 20 C 4.710034 4.805340 2.431540 4.633010 6.124469 21 C 4.792803 2.523592 3.431259 5.994661 5.373550 22 C 3.902226 4.469660 6.135491 4.769062 2.429543 23 C 5.049240 5.067670 2.784220 5.160257 6.495629 24 C 4.918050 5.531509 6.989421 5.287765 3.573275 25 C 5.581919 3.463282 3.999575 6.491100 6.155238 26 C 6.147019 6.637395 8.274606 6.576708 4.716043 27 C 5.189021 5.829592 7.006413 5.292712 4.106066 28 C 7.332581 7.778742 9.374326 7.634704 5.959442 29 C 6.546997 7.099569 8.271486 6.555900 5.487785 30 C 7.508752 7.985228 9.377570 7.629882 6.286344 31 C 8.880340 9.313630 10.674634 8.927698 7.694920 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165103 2.622155 34 H 2.715320 1.085590 2.893386 4.194099 3.009559 35 H 2.152047 4.156549 3.521494 1.086941 2.716863 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217064 2.425611 2.680738 3.752822 3.734846 39 H 3.713651 3.897883 2.124422 3.553964 4.883447 40 H 5.155268 5.039738 3.415726 5.649826 6.464269 41 H 5.584778 5.718848 3.413953 5.321950 6.973251 42 H 4.943219 2.859524 3.755248 6.230426 5.512335 43 H 4.933971 5.326176 7.128822 5.814202 3.485580 44 H 6.436500 4.442904 4.781822 7.211749 7.010094 45 H 6.334671 6.778306 8.536356 6.903487 4.844099 46 H 4.532830 5.264307 6.169636 4.508807 3.696784 47 H 8.270931 8.662815 10.352201 8.616745 6.853836 48 H 7.006267 7.558006 8.525031 6.865029 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742379 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407103 4.184593 6.827429 4.135676 4.806591 22 C 6.628384 7.217781 1.368491 7.981919 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882768 7.712199 1.466539 9.226657 9.080718 25 C 4.524150 4.141758 7.339665 5.119415 4.773084 26 C 9.087946 9.062171 2.503222 10.448881 10.429417 27 C 8.080612 7.490824 2.473507 9.369334 8.856315 28 C 10.278250 10.049338 3.768726 11.629360 11.426801 29 C 9.395715 8.652394 3.749720 10.665844 10.004940 30 C 10.421180 9.870812 4.258879 11.732903 11.239281 31 C 11.763413 11.084569 5.685850 13.059121 12.440957 32 H 2.761758 3.825382 4.306044 3.978370 4.790936 33 H 4.117379 4.453925 3.620392 5.440109 5.704636 34 H 2.948042 4.201844 4.640089 4.234937 5.203985 35 H 4.565097 3.785439 4.040206 5.581755 4.945743 36 H 3.392030 2.932274 5.317089 4.167099 3.785123 37 H 4.566464 4.565657 4.302534 5.519618 5.515045 38 H 3.951708 2.849638 4.889364 4.998420 4.158079 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634295 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347067 4.695060 7.056081 4.011902 5.209918 43 H 7.540480 8.249446 2.209884 8.885543 9.510646 44 H 5.392263 4.655808 8.078524 5.858965 5.169126 45 H 9.207786 9.451644 2.733430 10.575117 10.796484 46 H 7.322533 6.538660 2.658011 8.563311 7.889382 47 H 11.205107 11.073953 4.641720 12.566685 12.451505 48 H 9.735464 8.736740 4.614400 10.947502 10.051564 21 22 23 24 25 21 C 0.000000 22 C 6.789135 0.000000 23 C 4.762105 8.798593 0.000000 24 C 7.882222 2.532677 9.735015 0.000000 25 C 2.086167 7.653701 5.206243 8.108699 0.000000 26 C 8.907655 3.020790 11.032395 1.398810 9.207545 27 C 8.111529 3.764152 9.684033 1.398536 7.999607 28 C 9.985952 4.400317 12.127092 2.417286 10.082403 29 C 9.280358 4.943583 10.909302 2.417778 8.988217 30 C 10.159266 5.203886 12.076008 2.792551 9.986362 31 C 11.412310 6.607490 13.340252 4.219541 11.096525 32 H 4.768279 4.222755 4.825176 5.677405 5.909049 33 H 3.240018 3.777743 6.089208 4.646074 3.879408 34 H 2.643092 4.398640 5.188977 5.923318 4.126215 35 H 6.313824 4.841996 5.709856 4.819753 6.491900 36 H 5.974145 5.788545 4.302597 6.341007 6.424102 37 H 6.864554 4.693789 5.912120 5.331240 7.509908 38 H 3.744708 5.587989 5.046300 5.588226 3.223237 39 H 4.671409 7.182132 3.363702 7.315516 4.221520 40 H 4.585876 8.498538 2.156133 9.954780 5.815711 41 H 5.639070 9.353117 2.136565 9.739185 5.283303 42 H 1.077135 6.816056 4.893449 8.224478 3.142609 43 H 7.505031 1.076257 9.765651 2.938771 8.437281 44 H 3.126887 8.501778 5.732299 8.719284 1.077002 45 H 9.007664 2.723253 11.278548 2.156183 9.526610 46 H 7.524634 4.024161 8.780428 2.138874 7.309440 47 H 10.823527 5.059513 13.114782 3.397059 10.978019 48 H 9.645338 5.881635 11.057968 3.397750 9.138335 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060043 7.489736 8.366107 33 H 5.697480 4.984107 6.802434 6.215294 7.030209 34 H 6.919436 6.431214 8.153809 7.742817 8.521807 35 H 6.168267 4.571782 7.093154 5.752121 6.919113 36 H 7.648419 6.265819 8.688129 7.493886 8.624607 37 H 6.513113 5.466366 7.587191 6.705888 7.675104 38 H 6.888432 5.279151 7.749995 6.355868 7.521733 39 H 8.694030 6.916212 9.573257 7.985600 9.262337 40 H 11.120171 10.203268 12.349185 11.527132 12.540356 41 H 11.113084 9.382164 12.035770 10.451010 11.738711 42 H 9.184598 8.609274 10.342364 9.833618 10.642277 43 H 2.912381 4.307191 4.245362 5.305696 5.284010 44 H 9.820999 8.469917 10.594109 9.349969 10.381476 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347426 3.321928 0.000000 34 H 9.890964 2.564458 1.773120 0.000000 35 H 8.154587 3.051489 4.236475 4.682865 0.000000 36 H 9.893358 2.504637 4.716478 4.516012 1.771004 37 H 8.972752 2.479603 4.892106 4.822744 1.768409 38 H 8.692932 4.021730 2.539359 3.480365 3.449258 39 H 10.407873 4.271540 4.487457 4.651992 3.446745 40 H 13.893073 4.515338 6.118426 4.701977 6.465974 41 H 12.875879 5.759313 6.552775 6.205849 5.491411 42 H 11.941651 4.685883 3.632954 2.541506 6.705533 43 H 6.617418 5.156685 4.593962 5.158958 5.900072 44 H 11.403766 6.843408 4.766235 5.174156 7.101238 45 H 4.570839 6.836191 5.865039 6.895702 6.652782 46 H 4.586158 5.541063 4.534956 5.966345 3.686392 47 H 2.666694 8.938641 7.669724 8.971535 8.119377 48 H 2.667234 8.011644 6.727953 8.300445 5.950363 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930612 4.789796 0.000000 39 H 3.049343 4.601046 2.388796 0.000000 40 H 4.991467 6.190295 5.969474 4.938538 0.000000 41 H 4.431847 6.197462 4.713951 2.494737 4.285381 42 H 6.209062 6.989453 4.556528 5.338197 4.226669 43 H 6.830714 5.667186 6.563015 8.233767 9.336174 44 H 7.100965 8.264488 3.740773 4.579044 6.583820 45 H 7.983031 6.760861 7.385007 9.195119 11.159211 46 H 5.409496 4.816112 4.412998 5.909725 9.447320 47 H 9.682692 8.515724 8.761892 10.623759 13.249888 48 H 7.714788 7.085904 6.473754 7.966037 11.864704 41 42 43 44 45 41 H 0.000000 42 H 6.128459 0.000000 43 H 10.391951 7.462604 0.000000 44 H 5.479779 4.155135 9.288937 0.000000 45 H 11.553206 9.164768 2.250787 10.217503 0.000000 46 H 8.368601 8.082413 4.773564 7.752296 4.281213 47 H 13.082175 11.134976 4.694804 11.497464 2.449593 48 H 10.391733 10.284597 6.323475 9.390803 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897526 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1211186054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0812960291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000760 -0.000003394 -0.000002018 2 9 0.000000426 -0.000003609 -0.000001030 3 9 0.000000151 -0.000000260 -0.000000829 4 8 -0.000000155 0.000001347 0.000000616 5 7 -0.000000881 -0.000001944 0.000003219 6 7 0.000000336 0.000000156 -0.000001503 7 7 -0.000000780 -0.000000259 0.000004285 8 7 -0.000001328 -0.000002557 0.000005130 9 7 -0.000000446 0.000005287 0.000000762 10 6 -0.000000068 -0.000000330 0.000000015 11 6 0.000000473 -0.000000726 -0.000002014 12 6 -0.000000329 -0.000001910 0.000001238 13 6 0.000000021 -0.000000419 -0.000000102 14 6 0.000000739 0.000001079 -0.000003228 15 6 0.000000413 -0.000001005 -0.000001794 16 6 0.000000257 -0.000001931 -0.000000883 17 6 0.000000018 0.000001358 0.000000102 18 6 0.000000381 -0.000000632 -0.000001232 19 6 0.000000348 -0.000001975 -0.000000923 20 6 -0.000000055 0.000001416 -0.000000216 21 6 -0.000000478 -0.000003050 0.000003548 22 6 0.000000419 -0.000002432 -0.000001620 23 6 0.000000192 -0.000000316 -0.000000392 24 6 0.000000137 0.000000668 -0.000000947 25 6 -0.000001362 -0.000000464 0.000005241 26 6 0.000000207 -0.000000007 -0.000000866 27 6 -0.000000019 0.000002541 -0.000000364 28 6 0.000000134 0.000001189 -0.000000441 29 6 -0.000000224 0.000003769 -0.000000089 30 6 -0.000000218 0.000003027 0.000000040 31 6 -0.000000030 0.000004440 0.000000263 32 1 0.000000709 -0.000001923 -0.000002553 33 1 -0.000000337 -0.000001710 0.000001693 34 1 -0.000000035 -0.000003294 0.000000763 35 1 0.000000564 0.000002278 -0.000002705 36 1 0.000000765 0.000001335 -0.000003388 37 1 0.000001099 0.000000728 -0.000004624 38 1 -0.000000512 0.000001495 0.000001921 39 1 -0.000000200 0.000002637 0.000000346 40 1 0.000000459 -0.000003269 -0.000001281 41 1 -0.000000130 0.000002703 0.000000016 42 1 -0.000000532 -0.000004452 0.000003027 43 1 0.000000509 -0.000003450 -0.000001667 44 1 -0.000001563 0.000000381 0.000006346 45 1 0.000000369 -0.000001470 -0.000001257 46 1 -0.000000029 0.000003067 -0.000000415 47 1 0.000000104 0.000000662 -0.000000523 48 1 -0.000000277 0.000005227 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006346 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000061 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= 2.73D-11 DEPred=-9.83D-12 R=-2.78D+00 Trust test=-2.78D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-6.85976597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 -0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 -0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 -0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 -0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92431 0.00000 0.00000 0.00000 0.00000 1.92432 A58 2.10796 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09199 A78 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 -0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00556 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D5 -2.88294 -0.00000 0.00000 0.00001 0.00001 -2.88292 D6 -0.80604 -0.00000 0.00000 0.00001 0.00001 -0.80603 D7 1.31713 0.00000 0.00000 0.00001 0.00001 1.31715 D8 3.02620 -0.00000 0.00000 -0.00001 -0.00001 3.02619 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01321 -0.00000 0.00000 -0.00002 -0.00002 -1.01323 D11 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0.00000 -0.00000 -0.00000 -3.13888 D102 0.00939 -0.00000 0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D104 -3.13205 0.00000 0.00000 -0.00000 -0.00000 -3.13206 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.154503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742509 -1.573106 2.602400 2 9 0 -3.555975 -0.942310 1.735028 3 9 0 -6.925323 -0.954882 -1.503848 4 8 0 -0.782270 0.312721 -1.216004 5 7 0 -2.180316 1.986195 0.808078 6 7 0 1.562394 -1.045267 0.237840 7 7 0 -1.971459 2.726894 -0.301178 8 7 0 -3.793238 3.458402 0.801948 9 7 0 8.655607 0.780312 -1.744334 10 6 0 -1.502352 -0.185883 -0.116551 11 6 0 -0.864614 -1.548189 0.272395 12 6 0 -1.373828 0.812797 1.053206 13 6 0 -2.968283 -0.396077 -0.486351 14 6 0 -0.773457 -2.475621 -0.936042 15 6 0 0.490718 -1.367138 0.889014 16 6 0 -3.929219 -0.766725 0.446865 17 6 0 -3.407839 -0.222447 -1.795839 18 6 0 2.654884 -0.936519 1.066529 19 6 0 -5.260990 -0.960898 0.140594 20 6 0 -4.735411 -0.407272 -2.156535 21 6 0 -3.275477 2.425712 1.441480 22 6 0 2.395066 -1.185923 2.386779 23 6 0 -5.638965 -0.773584 -1.176875 24 6 0 3.951090 -0.572951 0.484804 25 6 0 -2.963715 3.596889 -0.256531 26 6 0 5.120259 -0.544636 1.252210 27 6 0 4.025864 -0.245163 -0.872718 28 6 0 6.330439 -0.196245 0.684966 29 6 0 5.231536 0.103926 -1.451157 30 6 0 6.392620 0.130761 -0.673671 31 6 0 7.641092 0.489307 -1.264490 32 1 0 -1.520544 -1.988206 1.024422 33 1 0 -0.330084 1.111125 1.134422 34 1 0 -1.696989 0.379126 1.994483 35 1 0 -0.096410 -2.052462 -1.673596 36 1 0 -1.753589 -2.609418 -1.390735 37 1 0 -0.395677 -3.450273 -0.632524 38 1 0 -1.018350 1.250902 -1.305878 39 1 0 -2.679181 0.058559 -2.541319 40 1 0 -5.972364 -1.243713 0.900801 41 1 0 -5.069626 -0.271709 -3.174094 42 1 0 -3.644247 1.973853 2.347047 43 1 0 3.069489 -1.163903 3.225229 44 1 0 -3.084449 4.355406 -1.011519 45 1 0 5.089822 -0.802404 2.301330 46 1 0 3.122213 -0.267730 -1.463165 47 1 0 7.229054 -0.178139 1.284235 48 1 0 5.281184 0.356722 -2.500369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430260 0.000000 3 F 8.720041 4.673647 0.000000 4 O 4.523439 4.239945 6.279074 0.000000 5 N 4.942785 3.365682 6.042352 2.975224 0.000000 6 N 2.557727 5.333842 8.665044 3.074938 4.850032 7 N 5.855458 4.485519 6.288295 2.842412 1.350076 8 N 7.009330 4.504797 5.882493 4.799309 2.183792 9 N 9.330048 12.813903 15.679098 9.464211 11.197598 10 C 3.788995 2.866687 5.650182 1.405675 2.456114 11 C 2.830616 3.122468 6.343441 2.384344 3.809186 12 C 3.545620 2.882195 6.362571 2.397776 1.444774 13 C 4.969482 2.361838 4.123801 2.411107 2.823412 14 C 3.953891 4.150670 6.362429 2.802375 4.992895 15 C 1.743993 4.155953 7.803423 2.978846 4.287869 16 C 5.207842 1.352592 3.580129 3.719358 3.281418 17 C 6.196303 3.606545 3.604776 2.741574 3.628401 18 C 2.534033 6.246735 9.919049 4.310984 5.655812 19 C 6.517460 2.334446 2.339708 4.849886 4.315257 20 C 7.349438 4.101414 2.349807 4.126780 4.587606 21 C 5.786406 3.392407 5.781414 4.212247 1.339309 22 C 1.710950 5.991579 10.102476 5.032041 5.786947 23 C 7.459582 3.584201 1.339588 4.976854 4.849605 24 C 3.972344 7.619417 11.063317 5.107040 6.651908 25 C 6.974126 4.992135 6.161879 4.057715 2.083613 26 C 4.695259 8.698752 12.363665 6.454997 7.739558 27 C 4.961884 8.048020 10.992294 4.852548 6.805931 28 C 6.066075 9.969976 13.456659 7.379930 8.786988 29 C 6.276553 9.405675 12.202994 6.022022 7.973872 30 C 6.749782 10.292126 13.387884 7.197658 8.895699 31 C 8.172933 11.679938 14.639789 8.425352 10.148708 32 H 2.789933 2.396213 6.055704 3.295273 4.034596 33 H 3.241992 3.870878 7.397704 2.523177 2.072585 34 H 3.183068 2.295505 6.430659 3.338914 2.055196 35 H 4.383800 4.981941 6.918638 2.504772 5.178042 36 H 4.821781 3.974699 5.431124 3.084297 5.112390 37 H 3.909470 4.677891 7.044321 3.827535 5.900462 38 H 5.133252 4.527342 6.308487 0.971594 2.521831 39 H 6.389690 4.478577 4.486996 2.327946 3.896551 40 H 6.934944 2.574046 2.602669 5.817252 4.982020 41 H 8.297134 5.180765 2.588447 4.749432 5.413311 42 H 5.647101 2.981002 5.845711 4.862675 2.124069 43 H 2.443399 6.794599 11.059119 6.061437 6.582263 44 H 7.928006 5.985955 6.572204 4.656731 3.121147 45 H 4.425354 8.665453 12.604219 6.935172 7.928493 46 H 4.888335 7.435166 10.071088 3.955123 6.193185 47 H 6.764522 10.821461 14.447253 8.406750 9.666815 48 H 7.096624 9.885417 12.317150 6.198146 8.323160 6 7 8 9 10 6 N 0.000000 7 N 5.196908 0.000000 8 N 7.020260 2.251859 0.000000 9 N 7.587847 10.899835 12.985740 0.000000 10 C 3.202625 2.956081 4.401433 10.332829 0.000000 11 C 2.478809 4.453136 5.824364 10.006184 1.553662 12 C 3.569121 2.419769 3.593870 10.412342 1.543442 13 C 4.633889 3.283426 4.146959 11.750796 1.526396 14 C 2.979952 5.376283 6.881301 10.008081 2.538848 15 C 1.294650 4.923410 6.453348 8.843725 2.525640 16 C 5.502644 4.074035 4.242201 12.867498 2.558221 17 C 5.432873 3.604970 4.521689 12.105161 2.540123 18 C 1.375531 6.057579 7.807920 6.845227 4.386997 19 C 6.824598 4.961450 4.703392 14.151199 3.846313 20 C 6.767749 4.572174 4.958200 13.449893 3.829258 21 C 6.074655 2.197277 1.320427 12.458230 3.520207 22 C 2.308910 6.449945 7.897883 7.754131 4.738841 23 C 7.344032 5.144977 5.023161 14.389975 4.310597 24 C 2.447436 6.825198 8.736533 5.378927 5.500135 25 C 6.502283 1.320401 1.351912 12.048042 4.057652 26 C 3.733360 7.962938 9.781486 4.820109 6.772089 27 C 2.818189 6.717712 8.812448 4.821394 5.580007 28 C 4.863642 8.856564 10.763781 3.501652 7.873701 29 C 4.199519 7.751487 9.888151 3.502530 6.870983 30 C 5.054204 8.765642 10.816762 2.586377 7.920937 31 C 6.446897 9.916446 11.992898 1.159385 9.239926 32 H 3.318486 4.918608 5.905944 10.903428 2.133195 33 H 3.005887 2.713995 4.196866 9.441362 2.149739 34 H 3.967148 3.295058 3.911309 11.014352 2.193989 35 H 2.723905 5.314280 7.082688 9.199316 2.808056 36 H 4.011804 5.450763 6.766569 10.952930 2.749579 37 H 3.221123 6.383594 7.831406 10.052846 3.485283 38 H 3.783609 2.023954 4.125044 9.695315 1.926942 39 H 5.189713 3.555153 4.896682 11.385672 2.706322 40 H 7.566470 5.763481 5.183459 15.002364 4.704786 41 H 7.498225 5.181111 5.599268 13.839544 4.699083 42 H 6.377535 3.221550 2.147886 13.017309 3.914268 43 H 3.348119 7.279080 8.621775 7.725364 5.746804 44 H 7.233348 2.096517 2.143750 12.294195 4.891555 45 H 4.093864 8.312081 9.965509 5.620250 7.048618 46 H 2.435368 6.021917 8.175467 5.638785 4.817331 47 H 5.827340 9.777637 11.616710 3.482228 8.843061 48 H 4.826258 7.940717 10.142527 3.483926 7.210644 11 12 13 14 15 11 C 0.000000 12 C 2.538350 0.000000 13 C 2.515647 2.524657 0.000000 14 C 1.526027 3.889890 3.056793 0.000000 15 C 1.499975 2.873258 3.846983 2.481472 0.000000 16 C 3.167480 3.064728 1.389845 3.845983 4.482392 17 C 3.535983 3.650478 1.392163 3.571556 4.870062 18 C 3.659461 4.392130 5.858627 4.258245 2.213721 19 C 4.437387 4.369082 2.443070 4.857106 5.814405 20 C 4.710038 4.805335 2.431539 4.633006 6.124470 21 C 4.792797 2.523592 3.431237 5.994645 5.373561 22 C 3.902226 4.469660 6.135490 4.769067 2.429543 23 C 5.049240 5.067667 2.784220 5.160242 6.495631 24 C 4.918050 5.531558 6.989431 5.287750 3.573275 25 C 5.581919 3.463282 3.999577 6.491097 6.155238 26 C 6.147021 6.637424 8.274610 6.576704 4.716044 27 C 5.189021 5.829677 7.006435 5.292677 4.106067 28 C 7.332582 7.778786 9.374334 7.634695 5.959444 29 C 6.546996 7.099660 8.271510 6.555863 5.487785 30 C 7.508752 7.985299 9.377587 7.629857 6.286345 31 C 8.880340 9.313708 10.674654 8.927671 7.694922 32 H 1.090598 2.804991 2.629308 2.153864 2.109321 33 H 2.846184 1.088576 3.443639 4.165110 2.622161 34 H 2.715323 1.085590 2.893383 4.194100 3.009579 35 H 2.152047 4.156555 3.521479 1.086941 2.716865 36 H 2.163905 4.222395 2.681841 1.088718 3.431826 37 H 2.157940 4.687455 3.995971 1.088480 2.727678 38 H 3.217062 2.425608 2.680746 3.752828 3.734832 39 H 3.713661 3.897875 2.124422 3.553979 4.883448 40 H 5.155260 5.039741 3.415726 5.649798 6.464271 41 H 5.584784 5.718841 3.413953 5.321952 6.973252 42 H 4.943210 2.859524 3.755215 6.230404 5.512352 43 H 4.933971 5.326171 7.128819 5.814208 3.485580 44 H 6.436501 4.442904 4.781829 7.211748 7.010090 45 H 6.334673 6.778309 8.536353 6.903497 4.844102 46 H 4.532829 5.264414 6.169666 4.508756 3.696784 47 H 8.270932 8.662847 10.352205 8.616742 6.853838 48 H 7.006265 7.558115 8.525062 6.864981 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615378 6.742378 0.000000 19 C 1.380260 2.780153 7.969881 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407094 4.184554 6.827471 4.135661 4.806549 22 C 6.628391 7.217776 1.368491 7.981928 8.490683 23 C 2.357925 2.380082 8.593448 1.383357 1.382146 24 C 7.882782 7.712200 1.466539 9.226668 9.080717 25 C 4.524167 4.141744 7.339682 5.119434 4.773074 26 C 9.087956 9.062167 2.503223 10.448889 10.429412 27 C 8.080635 7.490835 2.473507 9.369350 8.856320 28 C 10.278264 10.049336 3.768727 11.629371 11.426798 29 C 9.395741 8.652406 3.749720 10.665862 10.004944 30 C 10.421201 9.870817 4.258879 11.732918 11.239281 31 C 11.763437 11.084576 5.685851 13.059138 12.440958 32 H 2.761757 3.825397 4.306044 3.978373 4.790951 33 H 4.117381 4.453922 3.620427 5.440110 5.704633 34 H 2.948042 4.201838 4.640131 4.234935 5.203978 35 H 4.565073 3.785428 4.040202 5.581727 4.945726 36 H 3.391998 2.932283 5.317083 4.167066 3.785123 37 H 4.566446 4.565664 4.302519 5.519598 5.515048 38 H 3.951718 2.849645 4.889353 4.998433 4.158089 39 H 3.342594 1.079652 6.516057 3.859753 2.143161 40 H 2.146629 3.858968 8.634306 1.078866 3.402497 41 H 3.828435 2.159525 8.837019 3.390982 1.079585 42 H 3.347039 4.695011 7.056135 4.011865 5.209861 43 H 7.540488 8.249439 2.209884 8.885553 9.510643 44 H 5.392286 4.655800 8.078533 5.858992 5.169124 45 H 9.207791 9.451635 2.733431 10.575122 10.796476 46 H 7.322561 6.538678 2.658012 8.563330 7.889391 47 H 11.205118 11.073948 4.641720 12.566695 12.451499 48 H 9.735494 8.736758 4.614400 10.947523 10.051572 21 22 23 24 25 21 C 0.000000 22 C 6.789150 0.000000 23 C 4.762074 8.798597 0.000000 24 C 7.882289 2.532677 9.735019 0.000000 25 C 2.086167 7.653686 5.206249 8.108741 0.000000 26 C 8.907703 3.020790 11.032397 1.398810 9.207560 27 C 8.111637 3.764153 9.684041 1.398536 7.999704 28 C 9.986020 4.400317 12.127094 2.417286 10.082440 29 C 9.280479 4.943584 10.909310 2.417778 8.988329 30 C 10.159368 5.203887 12.076013 2.792551 9.986444 31 C 11.412424 6.607492 13.340258 4.219542 11.096620 32 H 4.768270 4.222757 4.825185 5.677404 5.909050 33 H 3.240025 3.777733 6.089206 4.646135 3.879406 34 H 2.643095 4.398658 5.188972 5.923376 4.126216 35 H 6.313810 4.842002 5.709832 4.819740 6.491893 36 H 5.974120 5.788548 4.302577 6.340995 6.424101 37 H 6.864542 4.693796 5.912111 5.331209 7.509906 38 H 3.744699 5.587955 5.046312 5.588230 3.223233 39 H 4.671367 7.182122 3.363702 7.315513 4.221493 40 H 4.585871 8.498550 2.156133 9.954794 5.815738 41 H 5.639022 9.353113 2.136565 9.739179 5.283284 42 H 1.077135 6.816089 4.893397 8.224555 3.142609 43 H 7.505044 1.076257 9.765656 2.938771 8.437259 44 H 3.126886 8.501755 5.732315 8.719318 1.077002 45 H 9.007680 2.723251 11.278547 2.156183 9.526589 46 H 7.524761 4.024163 8.780438 2.138874 7.309567 47 H 10.823582 5.059513 13.114783 3.397059 10.978039 48 H 9.645483 5.881636 11.057979 3.397750 9.138482 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799709 6.115552 8.060043 7.489732 8.366105 33 H 5.697513 4.984216 6.802485 6.215407 7.030296 34 H 6.919478 6.431300 8.153863 7.742908 8.521884 35 H 6.168266 4.571747 7.093148 5.752086 6.919091 36 H 7.648417 6.265790 8.688122 7.493855 8.624587 37 H 6.513103 5.466301 7.587168 6.705820 7.675056 38 H 6.888417 5.279198 7.749993 6.355921 7.521760 39 H 8.694019 6.916220 9.573249 7.985609 9.262338 40 H 11.120183 10.203285 12.349200 11.527151 12.540373 41 H 11.113074 9.382162 12.035761 10.451007 11.738705 42 H 9.184662 8.609385 10.342447 9.833743 10.642388 43 H 2.912380 4.307193 4.245362 5.305698 5.284012 44 H 9.821004 8.470008 10.594136 9.350078 10.381551 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762826 0.000000 33 H 8.347520 3.321919 0.000000 34 H 9.891046 2.564452 1.773120 0.000000 35 H 8.154563 3.051489 4.236490 4.682870 0.000000 36 H 9.893335 2.504635 4.716484 4.516005 1.771004 37 H 8.972700 2.479604 4.892111 4.822746 1.768408 38 H 8.692967 4.021730 2.539352 3.480363 3.449261 39 H 10.407876 4.271557 4.487452 4.651986 3.446746 40 H 13.893093 4.515335 6.118428 4.701976 6.465943 41 H 12.875873 5.759330 6.552770 6.205841 5.491398 42 H 11.941774 4.685869 3.632965 2.541509 6.705515 43 H 6.617420 5.156687 4.593944 5.158971 5.900079 44 H 11.403857 6.843411 4.766231 5.174157 7.101232 45 H 4.570839 6.836195 5.865037 6.895721 6.652795 46 H 4.586158 5.541058 4.535092 5.966445 3.686337 47 H 2.666694 8.938641 7.669760 8.971579 8.119376 48 H 2.667235 8.011638 6.728088 8.300548 5.950315 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930629 4.789799 0.000000 39 H 3.049371 4.601064 2.388798 0.000000 40 H 4.991427 6.190268 5.969488 4.938538 0.000000 41 H 4.431856 6.197471 4.713960 2.494736 4.285381 42 H 6.209024 6.989435 4.556518 5.338149 4.226640 43 H 6.830719 5.667197 6.562975 8.233754 9.336189 44 H 7.100969 8.264488 3.740770 4.579020 6.583856 45 H 7.983040 6.760874 7.384970 9.195103 11.159220 46 H 5.409455 4.816025 4.413077 5.909743 9.447339 47 H 9.682689 8.515712 8.761879 10.623748 13.249902 48 H 7.714747 7.085818 6.473832 7.966053 11.864725 41 42 43 44 45 41 H 0.000000 42 H 6.128398 0.000000 43 H 10.391946 7.462638 0.000000 44 H 5.479768 4.155134 9.288905 0.000000 45 H 11.553194 9.164806 2.250782 10.217470 0.000000 46 H 8.368604 8.082537 4.773568 7.752421 4.281213 47 H 13.082163 11.135049 4.694803 11.497472 2.449592 48 H 10.391733 10.284740 6.323479 9.390951 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897537 0.0621761 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1199516999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0801291122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3045 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 478. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3324 2786. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000478 -0.000003290 -0.000002164 2 9 0.000000281 -0.000003604 -0.000000897 3 9 0.000000279 -0.000000239 -0.000000739 4 8 -0.000000285 0.000001562 0.000000634 5 7 -0.000000308 -0.000001765 0.000002717 6 7 0.000000365 0.000000267 -0.000001265 7 7 -0.000001275 -0.000000351 0.000003744 8 7 -0.000000887 -0.000002106 0.000005195 9 7 -0.000000420 0.000005397 0.000000743 10 6 0.000000123 -0.000000321 -0.000000097 11 6 0.000000538 -0.000000625 -0.000001869 12 6 -0.000000142 -0.000001847 0.000001516 13 6 0.000000118 -0.000000210 -0.000000441 14 6 0.000000749 0.000000942 -0.000003297 15 6 0.000000561 -0.000001185 -0.000001762 16 6 0.000000228 -0.000001986 -0.000000439 17 6 -0.000000143 0.000001317 -0.000000060 18 6 0.000000252 -0.000000519 -0.000001402 19 6 0.000000293 -0.000001961 -0.000000817 20 6 0.000000030 0.000001355 -0.000000089 21 6 -0.000001126 -0.000003296 0.000003879 22 6 0.000000651 -0.000002637 -0.000001696 23 6 0.000000091 -0.000000207 -0.000000946 24 6 0.000000287 0.000000650 -0.000000765 25 6 -0.000001146 -0.000000832 0.000005340 26 6 0.000000173 -0.000000033 -0.000000981 27 6 0.000000010 0.000002585 -0.000000487 28 6 -0.000000047 0.000001116 -0.000000337 29 6 -0.000000244 0.000003774 -0.000000011 30 6 -0.000000132 0.000003139 -0.000000075 31 6 -0.000000217 0.000004251 0.000000363 32 1 0.000000682 -0.000001962 -0.000002509 33 1 -0.000000361 -0.000001658 0.000001733 34 1 -0.000000058 -0.000003430 0.000000744 35 1 0.000000573 0.000002305 -0.000002718 36 1 0.000000791 0.000001342 -0.000003361 37 1 0.000001085 0.000000764 -0.000004633 38 1 -0.000000563 0.000001393 0.000001946 39 1 -0.000000201 0.000002605 0.000000415 40 1 0.000000396 -0.000003268 -0.000001205 41 1 -0.000000116 0.000002680 0.000000089 42 1 -0.000000632 -0.000004558 0.000003162 43 1 0.000000582 -0.000003443 -0.000001638 44 1 -0.000001551 0.000000341 0.000006370 45 1 0.000000377 -0.000001490 -0.000001278 46 1 0.000000010 0.000003102 -0.000000404 47 1 0.000000138 0.000000650 -0.000000511 48 1 -0.000000288 0.000005284 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006370 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 0.000000330 RMS 0.000000085 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= 5.00D-12 DEPred=-3.15D-11 R=-1.59D-01 Trust test=-1.59D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.34345348D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42745 0.57255 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 0.00000 1.83605 R7 2.55127 0.00000 -0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 -0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 -0.00000 0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 -0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 -0.00000 0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 -0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 -0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 -0.00000 0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 -0.00000 0.00000 2.03383 R40 2.64337 -0.00000 -0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 0.00000 2.04232 R45 2.61172 -0.00000 -0.00000 0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 -0.00000 0.00000 0.00000 2.64111 R50 2.04162 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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 0.000030 0.000004 NO Predicted change in Energy=-3.878178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573144 2.602393 2 9 0 -3.555970 -0.942280 1.735038 3 9 0 -6.925335 -0.954866 -1.503820 4 8 0 -0.782272 0.312696 -1.216024 5 7 0 -2.180293 1.986193 0.808056 6 7 0 1.562388 -1.045273 0.237840 7 7 0 -1.971450 2.726876 -0.301213 8 7 0 -3.793196 3.458421 0.801942 9 7 0 8.655590 0.780374 -1.744310 10 6 0 -1.502350 -0.185895 -0.116562 11 6 0 -0.864619 -1.548202 0.272391 12 6 0 -1.373810 0.812793 1.053186 13 6 0 -2.968284 -0.396081 -0.486351 14 6 0 -0.773465 -2.475640 -0.936042 15 6 0 0.490714 -1.367156 0.889010 16 6 0 -3.929219 -0.766708 0.446874 17 6 0 -3.407846 -0.222467 -1.795840 18 6 0 2.654878 -0.936534 1.066529 19 6 0 -5.260993 -0.960873 0.140613 20 6 0 -4.735421 -0.407286 -2.156527 21 6 0 -3.275436 2.425731 1.441475 22 6 0 2.395063 -1.185957 2.386776 23 6 0 -5.638973 -0.773574 -1.176857 24 6 0 3.951083 -0.572953 0.484809 25 6 0 -2.963694 3.596885 -0.256556 26 6 0 5.120255 -0.544660 1.252211 27 6 0 4.025850 -0.245125 -0.872704 28 6 0 6.330433 -0.196254 0.684972 29 6 0 5.231520 0.103979 -1.451139 30 6 0 6.392608 0.130792 -0.673656 31 6 0 7.641077 0.489355 -1.264470 32 1 0 -1.520552 -1.988212 1.024419 33 1 0 -0.330063 1.111114 1.134392 34 1 0 -1.696966 0.379131 1.994469 35 1 0 -0.096414 -2.052489 -1.673596 36 1 0 -1.753598 -2.609433 -1.390736 37 1 0 -0.395693 -3.450294 -0.632518 38 1 0 -1.018353 1.250876 -1.305907 39 1 0 -2.679188 0.058522 -2.541328 40 1 0 -5.972366 -1.243671 0.900827 41 1 0 -5.069640 -0.271735 -3.174086 42 1 0 -3.644194 1.973887 2.347055 43 1 0 3.069485 -1.163945 3.225227 44 1 0 -3.084433 4.355395 -1.011551 45 1 0 5.089822 -0.802460 2.301323 46 1 0 3.122197 -0.267675 -1.463148 47 1 0 7.229050 -0.178166 1.284237 48 1 0 5.281165 0.356806 -2.500343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430258 0.000000 3 F 8.720036 4.673647 0.000000 4 O 4.523456 4.239945 6.279073 0.000000 5 N 4.942801 3.365671 6.042352 2.975224 0.000000 6 N 2.557727 5.333835 8.665045 3.074936 4.850010 7 N 5.855481 4.485502 6.288280 2.842409 1.350076 8 N 7.009341 4.504788 5.882511 4.799316 2.183792 9 N 9.330047 12.813883 15.679097 9.464198 11.197541 10 C 3.789005 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122475 6.343441 2.384345 3.809185 12 C 3.545636 2.882191 6.362572 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823411 14 C 3.953883 4.150686 6.362439 2.802372 4.992895 15 C 1.743993 4.155951 7.803422 2.978853 4.287865 16 C 5.207841 1.352592 3.580129 3.719357 3.281411 17 C 6.196305 3.606545 3.604776 2.741573 3.628407 18 C 2.534032 6.246725 9.919048 4.310989 5.655796 19 C 6.517456 2.334446 2.339708 4.849885 4.315251 20 C 7.349437 4.101414 2.349807 4.126779 4.587611 21 C 5.786414 3.392400 5.781432 4.212254 1.339309 22 C 1.710950 5.991572 10.102472 5.032056 5.786949 23 C 7.459579 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619404 11.063316 5.107040 6.651879 25 C 6.974146 4.992120 6.161875 4.057718 2.083613 26 C 4.695259 8.698741 12.363664 6.455003 7.739541 27 C 4.961884 8.048002 10.992292 4.852532 6.805877 28 C 6.066075 9.969962 13.456659 7.379931 8.786961 29 C 6.276553 9.405656 12.202993 6.022004 7.973811 30 C 6.749782 10.292108 13.387883 7.197649 8.895652 31 C 8.172933 11.679918 14.639789 8.425341 10.148656 32 H 2.789930 2.396222 6.055698 3.295273 4.034597 33 H 3.242018 3.870876 7.397705 2.523176 2.072585 34 H 3.183076 2.295502 6.430662 3.338914 2.055196 35 H 4.383793 4.981955 6.918653 2.504771 5.178041 36 H 4.821775 3.974721 5.431137 3.084289 5.112391 37 H 3.909455 4.677906 7.044328 3.827534 5.900462 38 H 5.133276 4.527337 6.308479 0.971594 2.521832 39 H 6.389694 4.478577 4.486996 2.327945 3.896561 40 H 6.934939 2.574046 2.602669 5.817252 4.982012 41 H 8.297133 5.180765 2.588447 4.749430 5.413319 42 H 5.647102 2.981003 5.845743 4.862682 2.124070 43 H 2.443399 6.794590 11.059115 6.061453 6.582269 44 H 7.928028 5.985938 6.572193 4.656734 3.121146 45 H 4.425354 8.665446 12.604219 6.935185 7.928494 46 H 4.888334 7.435146 10.071086 3.955096 6.193117 47 H 6.764522 10.821449 14.447254 8.406755 9.666796 48 H 7.096623 9.885395 12.317149 6.198119 8.323086 6 7 8 9 10 6 N 0.000000 7 N 5.196893 0.000000 8 N 7.020239 2.251859 0.000000 9 N 7.587846 10.899787 12.985669 0.000000 10 C 3.202617 2.956076 4.401439 10.332811 0.000000 11 C 2.478809 4.453132 5.824368 10.006184 1.553662 12 C 3.569098 2.419769 3.593870 10.412296 1.543442 13 C 4.633886 3.283415 4.146971 11.750785 1.526396 14 C 2.979960 5.376277 6.881312 10.008097 2.538849 15 C 1.294650 4.923411 6.453345 8.843725 2.525640 16 C 5.502640 4.074018 4.242204 12.867484 2.558221 17 C 5.432871 3.604964 4.521715 12.105157 2.540123 18 C 1.375531 6.057574 7.807900 6.845227 4.386994 19 C 6.824596 4.961431 4.703398 14.151189 3.846314 20 C 6.767749 4.572165 4.958228 13.449893 3.829258 21 C 6.074631 2.197277 1.320427 12.458161 3.520214 22 C 2.308910 6.449959 7.897879 7.754130 4.738845 23 C 7.344031 5.144962 5.023179 14.389972 4.310597 24 C 2.447436 6.825181 8.736498 5.378927 5.500126 25 C 6.502267 1.320401 1.351911 12.047983 4.057653 26 C 3.733359 7.962936 9.781462 4.820109 6.772086 27 C 2.818189 6.717663 8.812388 4.821393 5.579987 28 C 4.863641 8.856551 10.763744 3.501653 7.873693 29 C 4.199519 7.751431 9.888081 3.502530 6.870962 30 C 5.054204 8.765605 10.816705 2.586377 7.920922 31 C 6.446897 9.916403 11.992832 1.159385 9.239909 32 H 3.318487 4.918604 5.905948 10.903430 2.133194 33 H 3.005858 2.714000 4.196863 9.441307 2.149738 34 H 3.967123 3.295058 3.911308 11.014303 2.193988 35 H 2.723912 5.314276 7.082699 9.199330 2.808057 36 H 4.011810 5.450753 6.766584 10.952944 2.749578 37 H 3.221138 6.383588 7.831414 10.052878 3.485283 38 H 3.783607 2.023951 4.125050 9.695294 1.926942 39 H 5.189712 3.555154 4.896711 11.385671 2.706321 40 H 7.566468 5.763460 5.183458 15.002353 4.704786 41 H 7.498226 5.181105 5.599301 13.839549 4.699082 42 H 6.377508 3.221550 2.147886 13.017235 3.914277 43 H 3.348119 7.279100 8.621773 7.725363 5.746809 44 H 7.233335 2.096517 2.143750 12.294138 4.891555 45 H 4.093862 8.312098 9.965504 5.620250 7.048621 46 H 2.435369 6.021849 8.175395 5.638785 4.817304 47 H 5.827339 9.777634 11.616681 3.482229 8.843056 48 H 4.826259 7.940644 10.142442 3.483926 7.210618 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889889 3.056799 0.000000 15 C 1.499975 2.873252 3.846982 2.481472 0.000000 16 C 3.167483 3.064727 1.389845 3.845996 4.482390 17 C 3.535980 3.650481 1.392163 3.571555 4.870061 18 C 3.659461 4.392113 5.858625 4.258249 2.213720 19 C 4.437389 4.369081 2.443070 4.857120 5.814404 20 C 4.710036 4.805338 2.431539 4.633008 6.124470 21 C 4.792801 2.523592 3.431250 5.994655 5.373555 22 C 3.902226 4.469661 6.135491 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160251 6.495630 24 C 4.918050 5.531531 6.989426 5.287759 3.573275 25 C 5.581919 3.463282 3.999576 6.491099 6.155238 26 C 6.147020 6.637407 8.274608 6.576706 4.716043 27 C 5.189021 5.829629 7.006423 5.292697 4.106067 28 C 7.332582 7.778761 9.374330 7.634700 5.959443 29 C 6.546997 7.099609 8.271497 6.555883 5.487785 30 C 7.508752 7.985259 9.377578 7.629871 6.286345 31 C 8.880340 9.313664 10.674644 8.927687 7.694921 32 H 1.090598 2.804994 2.629304 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165106 2.622157 34 H 2.715321 1.085590 2.893384 4.194099 3.009568 35 H 2.152047 4.156552 3.521488 1.086941 2.716864 36 H 2.163905 4.222396 2.681847 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425610 2.680741 3.752825 3.734840 39 H 3.713655 3.897880 2.124422 3.553970 4.883447 40 H 5.155265 5.039739 3.415726 5.649815 6.464270 41 H 5.584780 5.718845 3.413953 5.321950 6.973251 42 H 4.943215 2.859524 3.755235 6.230417 5.512342 43 H 4.933971 5.326174 7.128821 5.814204 3.485580 44 H 6.436500 4.442904 4.781825 7.211748 7.010092 45 H 6.334672 6.778306 8.536355 6.903492 4.844100 46 H 4.532830 5.264355 6.169650 4.508784 3.696784 47 H 8.270932 8.662828 10.352202 8.616744 6.853837 48 H 7.006266 7.558054 8.525046 6.865008 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615372 6.742379 0.000000 19 C 1.380260 2.780153 7.969877 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407100 4.184578 6.827447 4.135670 4.806575 22 C 6.628388 7.217779 1.368491 7.981923 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882774 7.712200 1.466539 9.226662 9.080718 25 C 4.524157 4.141753 7.339672 5.119423 4.773080 26 C 9.087950 9.062170 2.503222 10.448884 10.429415 27 C 8.080622 7.490830 2.473507 9.369342 8.856318 28 C 10.278256 10.049337 3.768726 11.629364 11.426800 29 C 9.395727 8.652400 3.749720 10.665853 10.004942 30 C 10.421190 9.870814 4.258879 11.732910 11.239282 31 C 11.763424 11.084572 5.685851 13.059129 12.440958 32 H 2.761758 3.825389 4.306044 3.978372 4.790942 33 H 4.117380 4.453924 3.620407 5.440110 5.704635 34 H 2.948042 4.201842 4.640107 4.234936 5.203982 35 H 4.565087 3.785434 4.040204 5.581743 4.945736 36 H 3.392017 2.932278 5.317086 4.167086 3.785123 37 H 4.566457 4.565660 4.302527 5.519610 5.515046 38 H 3.951712 2.849641 4.889360 4.998425 4.158083 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634300 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347056 4.695040 7.056104 4.011888 5.209895 43 H 7.540484 8.249443 2.209884 8.885547 9.510645 44 H 5.392273 4.655805 8.078528 5.858976 5.169126 45 H 9.207788 9.451640 2.733431 10.575119 10.796480 46 H 7.322546 6.538669 2.658011 8.563320 7.889387 47 H 11.205111 11.073951 4.641720 12.566689 12.451503 48 H 9.735478 8.736749 4.614400 10.947512 10.051568 21 22 23 24 25 21 C 0.000000 22 C 6.789141 0.000000 23 C 4.762093 8.798595 0.000000 24 C 7.882251 2.532677 9.735017 0.000000 25 C 2.086167 7.653695 5.206246 8.108718 0.000000 26 C 8.907674 3.020790 11.032396 1.398810 9.207551 27 C 8.111577 3.764153 9.684037 1.398536 7.999650 28 C 9.985981 4.400317 12.127093 2.417286 10.082418 29 C 9.280411 4.943583 10.909306 2.417778 8.988267 30 C 10.159310 5.203887 12.076011 2.792551 9.986398 31 C 11.412359 6.607491 13.340255 4.219542 11.096567 32 H 4.768275 4.222755 4.825180 5.677404 5.909050 33 H 3.240021 3.777739 6.089207 4.646101 3.879407 34 H 2.643093 4.398647 5.188975 5.923343 4.126216 35 H 6.313818 4.841999 5.709846 4.819748 6.491897 36 H 5.974135 5.788546 4.302588 6.341002 6.424102 37 H 6.864549 4.693792 5.912116 5.331226 7.509907 38 H 3.744705 5.587975 5.046305 5.588229 3.223236 39 H 4.671392 7.182128 3.363702 7.315515 4.221509 40 H 4.585875 8.498543 2.156133 9.954786 5.815723 41 H 5.639051 9.353116 2.136565 9.739183 5.283296 42 H 1.077135 6.816070 4.893428 8.224511 3.142609 43 H 7.505036 1.076257 9.765653 2.938771 8.437272 44 H 3.126886 8.501769 5.732306 8.719300 1.077002 45 H 9.007669 2.723252 11.278547 2.156183 9.526600 46 H 7.524691 4.024162 8.780433 2.138874 7.309498 47 H 10.823549 5.059513 13.114783 3.397059 10.978027 48 H 9.645402 5.881636 11.057974 3.397750 9.138401 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697494 4.984155 6.802455 6.215344 7.030247 34 H 6.919453 6.431252 8.153832 7.742857 8.521840 35 H 6.168267 4.571767 7.093152 5.752106 6.919104 36 H 7.648418 6.265806 8.688126 7.493872 8.624598 37 H 6.513109 5.466337 7.587181 6.705857 7.675083 38 H 6.888426 5.279173 7.749995 6.355893 7.521746 39 H 8.694025 6.916216 9.573254 7.985605 9.262338 40 H 11.120176 10.203276 12.349192 11.527140 12.540364 41 H 11.113080 9.382164 12.035766 10.451010 11.738709 42 H 9.184624 8.609323 10.342398 9.833673 10.642325 43 H 2.912380 4.307192 4.245362 5.305697 5.284011 44 H 9.821001 8.469958 10.594121 9.350019 10.381510 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347467 3.321924 0.000000 34 H 9.891000 2.564456 1.773120 0.000000 35 H 8.154577 3.051489 4.236481 4.682867 0.000000 36 H 9.893349 2.504636 4.716481 4.516009 1.771004 37 H 8.972729 2.479603 4.892108 4.822745 1.768408 38 H 8.692949 4.021730 2.539356 3.480364 3.449259 39 H 10.407875 4.271547 4.487455 4.651989 3.446745 40 H 13.893082 4.515337 6.118427 4.701977 6.465961 41 H 12.875877 5.759320 6.552773 6.205846 5.491405 42 H 11.941704 4.685878 3.632959 2.541508 6.705526 43 H 6.617419 5.156686 4.593955 5.158963 5.900075 44 H 11.403807 6.843409 4.766233 5.174157 7.101235 45 H 4.570839 6.836193 5.865037 6.895709 6.652789 46 H 4.586158 5.541061 4.535017 5.966390 3.686367 47 H 2.666694 8.938641 7.669739 8.971553 8.119377 48 H 2.667235 8.011642 6.728013 8.300490 5.950341 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930619 4.789797 0.000000 39 H 3.049354 4.601054 2.388797 0.000000 40 H 4.991450 6.190284 5.969480 4.938538 0.000000 41 H 4.431851 6.197466 4.713954 2.494737 4.285381 42 H 6.209046 6.989446 4.556524 5.338178 4.226658 43 H 6.830716 5.667191 6.562998 8.233761 9.336181 44 H 7.100967 8.264488 3.740772 4.579035 6.583835 45 H 7.983035 6.760867 7.384991 9.195112 11.159214 46 H 5.409477 4.816073 4.413035 5.909734 9.447329 47 H 9.682691 8.515720 8.761887 10.623755 13.249894 48 H 7.714770 7.085866 6.473790 7.966045 11.864714 41 42 43 44 45 41 H 0.000000 42 H 6.128434 0.000000 43 H 10.391949 7.462618 0.000000 44 H 5.479775 4.155134 9.288924 0.000000 45 H 11.553201 9.164782 2.250784 10.217488 0.000000 46 H 8.368603 8.082468 4.773566 7.752353 4.281213 47 H 13.082170 11.135005 4.694803 11.497467 2.449592 48 H 10.391734 10.284660 6.323477 9.390870 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897531 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1205607354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0807381557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 582. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1610 986. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 582. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1294 810. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000662 -0.000003368 -0.000002066 2 9 0.000000386 -0.000003604 -0.000000964 3 9 0.000000218 -0.000000247 -0.000000791 4 8 -0.000000190 0.000001392 0.000000610 5 7 -0.000000730 -0.000001897 0.000003106 6 7 0.000000323 0.000000187 -0.000001425 7 7 -0.000000892 -0.000000266 0.000004028 8 7 -0.000001138 -0.000002462 0.000005171 9 7 -0.000000386 0.000005329 0.000000728 10 6 0.000000031 -0.000000354 0.000000001 11 6 0.000000484 -0.000000670 -0.000001982 12 6 -0.000000258 -0.000001921 0.000001349 13 6 0.000000071 -0.000000335 -0.000000201 14 6 0.000000756 0.000001044 -0.000003256 15 6 0.000000491 -0.000001057 -0.000001795 16 6 0.000000189 -0.000001956 -0.000000737 17 6 -0.000000052 0.000001344 0.000000020 18 6 0.000000302 -0.000000604 -0.000001321 19 6 0.000000336 -0.000001965 -0.000000912 20 6 -0.000000044 0.000001389 -0.000000164 21 6 -0.000000736 -0.000003084 0.000003667 22 6 0.000000487 -0.000002507 -0.000001599 23 6 0.000000150 -0.000000285 -0.000000557 24 6 0.000000201 0.000000667 -0.000000903 25 6 -0.000001340 -0.000000577 0.000005299 26 6 0.000000242 -0.000000008 -0.000000889 27 6 0.000000012 0.000002566 -0.000000450 28 6 0.000000099 0.000001204 -0.000000539 29 6 -0.000000113 0.000003770 0.000000008 30 6 -0.000000104 0.000003095 -0.000000048 31 6 -0.000000357 0.000004309 0.000000428 32 1 0.000000695 -0.000001939 -0.000002529 33 1 -0.000000345 -0.000001686 0.000001703 34 1 -0.000000037 -0.000003333 0.000000732 35 1 0.000000559 0.000002281 -0.000002698 36 1 0.000000771 0.000001336 -0.000003380 37 1 0.000001094 0.000000738 -0.000004626 38 1 -0.000000538 0.000001484 0.000001932 39 1 -0.000000190 0.000002628 0.000000361 40 1 0.000000445 -0.000003265 -0.000001262 41 1 -0.000000123 0.000002697 0.000000034 42 1 -0.000000552 -0.000004479 0.000003050 43 1 0.000000543 -0.000003444 -0.000001649 44 1 -0.000001553 0.000000364 0.000006346 45 1 0.000000364 -0.000001478 -0.000001250 46 1 -0.000000025 0.000003075 -0.000000407 47 1 0.000000087 0.000000655 -0.000000516 48 1 -0.000000298 0.000005239 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006346 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000017 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= -2.59D-11 DEPred=-3.88D-11 R= 6.68D-01 Trust test= 6.68D-01 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.81330200D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 -0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 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-3.13887 D102 0.00939 -0.00000 0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.748283D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573135 2.602393 2 9 0 -3.555971 -0.942290 1.735035 3 9 0 -6.925333 -0.954868 -1.503826 4 8 0 -0.782272 0.312704 -1.216019 5 7 0 -2.180299 1.986193 0.808064 6 7 0 1.562390 -1.045272 0.237838 7 7 0 -1.971453 2.726881 -0.301201 8 7 0 -3.793207 3.458415 0.801949 9 7 0 8.655596 0.780356 -1.744315 10 6 0 -1.502351 -0.185892 -0.116560 11 6 0 -0.864618 -1.548199 0.272389 12 6 0 -1.373815 0.812793 1.053191 13 6 0 -2.968284 -0.396079 -0.486351 14 6 0 -0.773463 -2.475634 -0.936046 15 6 0 0.490715 -1.367152 0.889009 16 6 0 -3.929219 -0.766713 0.446872 17 6 0 -3.407845 -0.222460 -1.795839 18 6 0 2.654880 -0.936530 1.066528 19 6 0 -5.260992 -0.960880 0.140609 20 6 0 -4.735419 -0.407280 -2.156528 21 6 0 -3.275446 2.425724 1.441479 22 6 0 2.395063 -1.185948 2.386775 23 6 0 -5.638972 -0.773575 -1.176861 24 6 0 3.951085 -0.572952 0.484807 25 6 0 -2.963701 3.596886 -0.256545 26 6 0 5.120254 -0.544643 1.252213 27 6 0 4.025857 -0.245146 -0.872711 28 6 0 6.330433 -0.196241 0.684974 29 6 0 5.231528 0.103953 -1.451146 30 6 0 6.392612 0.130783 -0.673659 31 6 0 7.641083 0.489341 -1.264474 32 1 0 -1.520549 -1.988212 1.024417 33 1 0 -0.330068 1.111116 1.134399 34 1 0 -1.696970 0.379128 1.994473 35 1 0 -0.096413 -2.052480 -1.673599 36 1 0 -1.753596 -2.609427 -1.390740 37 1 0 -0.395689 -3.450288 -0.632525 38 1 0 -1.018353 1.250884 -1.305899 39 1 0 -2.679188 0.058534 -2.541326 40 1 0 -5.972365 -1.243682 0.900820 41 1 0 -5.069638 -0.271725 -3.174087 42 1 0 -3.644206 1.973876 2.347056 43 1 0 3.069485 -1.163935 3.225226 44 1 0 -3.084439 4.355398 -1.011538 45 1 0 5.089818 -0.802425 2.301330 46 1 0 3.122206 -0.267709 -1.463158 47 1 0 7.229047 -0.178139 1.284243 48 1 0 5.281175 0.356763 -2.500355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720037 4.673647 0.000000 4 O 4.523451 4.239945 6.279073 0.000000 5 N 4.942795 3.365673 6.042352 2.975224 0.000000 6 N 2.557727 5.333837 8.665045 3.074938 4.850016 7 N 5.855474 4.485506 6.288282 2.842410 1.350076 8 N 7.009336 4.504790 5.882505 4.799315 2.183792 9 N 9.330047 12.813888 15.679100 9.464203 11.197558 10 C 3.789001 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122473 6.343441 2.384345 3.809185 12 C 3.545630 2.882192 6.362571 2.397776 1.444774 13 C 4.969483 2.361838 4.123801 2.411107 2.823411 14 C 3.953886 4.150682 6.362437 2.802372 4.992895 15 C 1.743993 4.155951 7.803422 2.978852 4.287866 16 C 5.207840 1.352592 3.580129 3.719357 3.281412 17 C 6.196304 3.606545 3.604776 2.741573 3.628406 18 C 2.534033 6.246727 9.919049 4.310988 5.655800 19 C 6.517456 2.334446 2.339708 4.849885 4.315252 20 C 7.349436 4.101414 2.349807 4.126779 4.587609 21 C 5.786409 3.392401 5.781427 4.212252 1.339309 22 C 1.710950 5.991572 10.102473 5.032052 5.786946 23 C 7.459579 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619407 11.063317 5.107041 6.651886 25 C 6.974139 4.992123 6.161875 4.057718 2.083613 26 C 4.695259 8.698742 12.363664 6.455000 7.739539 27 C 4.961884 8.048009 10.992295 4.852542 6.805898 28 C 6.066074 9.969964 13.456659 7.379930 8.786964 29 C 6.276553 9.405663 12.202997 6.022013 7.973834 30 C 6.749782 10.292113 13.387885 7.197653 8.895665 31 C 8.172933 11.679924 14.639791 8.425346 10.148671 32 H 2.789931 2.396220 6.055700 3.295273 4.034597 33 H 3.242010 3.870876 7.397704 2.523176 2.072585 34 H 3.183071 2.295503 6.430662 3.338914 2.055196 35 H 4.383795 4.981952 6.918650 2.504771 5.178041 36 H 4.821777 3.974716 5.431134 3.084290 5.112390 37 H 3.909460 4.677903 7.044326 3.827534 5.900462 38 H 5.133269 4.527338 6.308481 0.971594 2.521832 39 H 6.389693 4.478577 4.486996 2.327945 3.896558 40 H 6.934939 2.574046 2.602669 5.817252 4.982014 41 H 8.297132 5.180765 2.588447 4.749431 5.413317 42 H 5.647099 2.981002 5.845735 4.862681 2.124069 43 H 2.443399 6.794591 11.059115 6.061449 6.582265 44 H 7.928021 5.985942 6.572194 4.656733 3.121146 45 H 4.425354 8.665444 12.604217 6.935178 7.928483 46 H 4.888335 7.435156 10.071091 3.955112 6.193149 47 H 6.764522 10.821449 14.447253 8.406752 9.666793 48 H 7.096623 9.885404 12.317154 6.198133 8.323117 6 7 8 9 10 6 N 0.000000 7 N 5.196898 0.000000 8 N 7.020245 2.251859 0.000000 9 N 7.587847 10.899803 12.985690 0.000000 10 C 3.202619 2.956077 4.401438 10.332817 0.000000 11 C 2.478809 4.453133 5.824367 10.006185 1.553662 12 C 3.569104 2.419769 3.593870 10.412309 1.543442 13 C 4.633887 3.283417 4.146968 11.750789 1.526396 14 C 2.979958 5.376278 6.881309 10.008093 2.538849 15 C 1.294650 4.923411 6.453345 8.843725 2.525640 16 C 5.502641 4.074021 4.242202 12.867489 2.558221 17 C 5.432872 3.604965 4.521708 12.105160 2.540123 18 C 1.375531 6.057575 7.807904 6.845227 4.386994 19 C 6.824597 4.961435 4.703395 14.151193 3.846314 20 C 6.767749 4.572167 4.958220 13.449895 3.829258 21 C 6.074638 2.197277 1.320427 12.458181 3.520212 22 C 2.308910 6.449955 7.897878 7.754130 4.738843 23 C 7.344032 5.144965 5.023174 14.389975 4.310597 24 C 2.447436 6.825186 8.736507 5.378927 5.500129 25 C 6.502272 1.320401 1.351911 12.048002 4.057653 26 C 3.733360 7.962931 9.781462 4.820109 6.772085 27 C 2.818189 6.717685 8.812412 4.821393 5.579996 28 C 4.863642 8.856551 10.763748 3.501652 7.873694 29 C 4.199519 7.751455 9.888108 3.502529 6.870971 30 C 5.054204 8.765617 10.816722 2.586377 7.920927 31 C 6.446897 9.916417 11.992852 1.159385 9.239915 32 H 3.318487 4.918605 5.905947 10.903430 2.133194 33 H 3.005866 2.713999 4.196864 9.441322 2.149738 34 H 3.967129 3.295058 3.911308 11.014316 2.193988 35 H 2.723910 5.314277 7.082696 9.199327 2.808056 36 H 4.011809 5.450756 6.766580 10.952941 2.749578 37 H 3.221134 6.383590 7.831412 10.052869 3.485283 38 H 3.783608 2.023952 4.125049 9.695302 1.926942 39 H 5.189713 3.555154 4.896704 11.385674 2.706321 40 H 7.566469 5.763464 5.183457 15.002357 4.704786 41 H 7.498227 5.181105 5.599293 13.839551 4.699082 42 H 6.377515 3.221550 2.147886 13.017255 3.914275 43 H 3.348119 7.279094 8.621771 7.725363 5.746807 44 H 7.233340 2.096517 2.143750 12.294158 4.891555 45 H 4.093864 8.312083 9.965492 5.620250 7.048616 46 H 2.435368 6.021884 8.175430 5.638784 4.817317 47 H 5.827340 9.777627 11.616679 3.482228 8.843055 48 H 4.826258 7.940677 10.142479 3.483926 7.210630 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056797 0.000000 15 C 1.499975 2.873254 3.846982 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845993 4.482391 17 C 3.535981 3.650480 1.392163 3.571555 4.870062 18 C 3.659461 4.392116 5.858625 4.258248 2.213720 19 C 4.437389 4.369081 2.443070 4.857117 5.814404 20 C 4.710036 4.805337 2.431539 4.633008 6.124470 21 C 4.792800 2.523592 3.431247 5.994652 5.373556 22 C 3.902226 4.469659 6.135490 4.769065 2.429543 23 C 5.049240 5.067668 2.784220 5.160249 6.495630 24 C 4.918050 5.531537 6.989428 5.287757 3.573275 25 C 5.581919 3.463282 3.999575 6.491098 6.155238 26 C 6.147021 6.637406 8.274607 6.576709 4.716044 27 C 5.189021 5.829647 7.006430 5.292689 4.106067 28 C 7.332582 7.778763 9.374330 7.634701 5.959443 29 C 6.546997 7.099627 8.271503 6.555876 5.487785 30 C 7.508753 7.985270 9.377582 7.629868 6.286345 31 C 8.880341 9.313676 10.674648 8.927683 7.694921 32 H 1.090598 2.804993 2.629305 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165107 2.622158 34 H 2.715321 1.085590 2.893384 4.194099 3.009570 35 H 2.152047 4.156552 3.521486 1.086941 2.716864 36 H 2.163905 4.222395 2.681845 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217063 2.425610 2.680742 3.752825 3.734838 39 H 3.713657 3.897879 2.124422 3.553972 4.883447 40 H 5.155263 5.039740 3.415726 5.649811 6.464270 41 H 5.584781 5.718844 3.413953 5.321951 6.973251 42 H 4.943214 2.859524 3.755230 6.230414 5.512344 43 H 4.933971 5.326172 7.128820 5.814206 3.485580 44 H 6.436500 4.442904 4.781825 7.211748 7.010092 45 H 6.334673 6.778298 8.536351 6.903499 4.844101 46 H 4.532830 5.264381 6.169660 4.508771 3.696784 47 H 8.270932 8.662827 10.352201 8.616747 6.853837 48 H 7.006266 7.558078 8.525055 6.864997 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615373 6.742379 0.000000 19 C 1.380260 2.780153 7.969878 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407098 4.184572 6.827452 4.135667 4.806568 22 C 6.628388 7.217778 1.368491 7.981923 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882777 7.712201 1.466539 9.226664 9.080719 25 C 4.524159 4.141750 7.339675 5.119425 4.773078 26 C 9.087950 9.062168 2.503222 10.448884 10.429414 27 C 8.080628 7.490835 2.473507 9.369347 8.856322 28 C 10.278257 10.049337 3.768727 11.629365 11.426800 29 C 9.395733 8.652405 3.749720 10.665858 10.004947 30 C 10.421194 9.870817 4.258879 11.732913 11.239284 31 C 11.763428 11.084575 5.685851 13.059132 12.440960 32 H 2.761758 3.825391 4.306044 3.978372 4.790944 33 H 4.117380 4.453923 3.620411 5.440110 5.704634 34 H 2.948042 4.201841 4.640112 4.234936 5.203981 35 H 4.565084 3.785432 4.040204 5.581740 4.945734 36 H 3.392012 2.932279 5.317086 4.167081 3.785123 37 H 4.566454 4.565661 4.302526 5.519607 5.515047 38 H 3.951714 2.849642 4.889358 4.998427 4.158084 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634301 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347052 4.695033 7.056111 4.011882 5.209887 43 H 7.540484 8.249441 2.209884 8.885547 9.510644 44 H 5.392275 4.655803 8.078530 5.858979 5.169124 45 H 9.207785 9.451636 2.733431 10.575117 10.796478 46 H 7.322555 6.538677 2.658012 8.563327 7.889393 47 H 11.205111 11.073949 4.641720 12.566689 12.451501 48 H 9.735487 8.736757 4.614400 10.947519 10.051575 21 22 23 24 25 21 C 0.000000 22 C 6.789141 0.000000 23 C 4.762088 8.798595 0.000000 24 C 7.882261 2.532677 9.735018 0.000000 25 C 2.086167 7.653692 5.206245 8.108725 0.000000 26 C 8.907675 3.020789 11.032395 1.398810 9.207547 27 C 8.111600 3.764153 9.684041 1.398536 7.999674 28 C 9.985985 4.400316 12.127093 2.417286 10.082419 29 C 9.280436 4.943584 10.909310 2.417778 8.988293 30 C 10.159326 5.203887 12.076013 2.792551 9.986413 31 C 11.412378 6.607491 13.340258 4.219542 11.096584 32 H 4.768274 4.222756 4.825181 5.677404 5.909050 33 H 3.240022 3.777736 6.089207 4.646109 3.879407 34 H 2.643094 4.398648 5.188975 5.923350 4.126216 35 H 6.313816 4.842000 5.709843 4.819746 6.491896 36 H 5.974131 5.788547 4.302586 6.341000 6.424101 37 H 6.864547 4.693794 5.912115 5.331222 7.509907 38 H 3.744704 5.587969 5.046307 5.588230 3.223235 39 H 4.671386 7.182126 3.363702 7.315516 4.221505 40 H 4.585873 8.498544 2.156133 9.954788 5.815725 41 H 5.639044 9.353115 2.136565 9.739183 5.283292 42 H 1.077135 6.816072 4.893421 8.224521 3.142609 43 H 7.505036 1.076257 9.765653 2.938771 8.437267 44 H 3.126886 8.501765 5.732306 8.719306 1.077002 45 H 9.007659 2.723251 11.278545 2.156183 9.526585 46 H 7.524723 4.024163 8.780439 2.138874 7.309533 47 H 10.823549 5.059512 13.114782 3.397059 10.978021 48 H 9.645435 5.881636 11.057980 3.397750 9.138438 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799709 6.115553 8.060043 7.489734 8.366106 33 H 5.697493 4.984177 6.802458 6.215366 7.030260 34 H 6.919454 6.431268 8.153836 7.742874 8.521851 35 H 6.168270 4.571759 7.093154 5.752099 6.919101 36 H 7.648420 6.265800 8.688128 7.493866 8.624596 37 H 6.513112 5.466323 7.587182 6.705843 7.675076 38 H 6.888421 5.279186 7.749993 6.355907 7.521752 39 H 8.694023 6.916221 9.573253 7.985610 9.262340 40 H 11.120176 10.203280 12.349193 11.527145 12.540367 41 H 11.113078 9.382167 12.035766 10.451013 11.738711 42 H 9.184627 8.609345 10.342405 9.833697 10.642342 43 H 2.912379 4.307193 4.245361 5.305698 5.284011 44 H 9.820996 8.469982 10.594120 9.350045 10.381524 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347482 3.321923 0.000000 34 H 9.891012 2.564455 1.773120 0.000000 35 H 8.154574 3.051489 4.236483 4.682868 0.000000 36 H 9.893345 2.504636 4.716482 4.516008 1.771004 37 H 8.972721 2.479603 4.892109 4.822745 1.768408 38 H 8.692956 4.021730 2.539355 3.480364 3.449259 39 H 10.407878 4.271549 4.487454 4.651989 3.446746 40 H 13.893086 4.515337 6.118427 4.701977 6.465957 41 H 12.875879 5.759323 6.552772 6.205845 5.491404 42 H 11.941723 4.685875 3.632960 2.541508 6.705523 43 H 6.617419 5.156686 4.593951 5.158963 5.900077 44 H 11.403824 6.843410 4.766232 5.174157 7.101234 45 H 4.570839 6.836194 5.865026 6.895703 6.652795 46 H 4.586158 5.541059 4.535048 5.966412 3.686353 47 H 2.666694 8.938642 7.669737 8.971553 8.119381 48 H 2.667235 8.011641 6.728042 8.300512 5.950331 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930621 4.789797 0.000000 39 H 3.049358 4.601056 2.388797 0.000000 40 H 4.991445 6.190281 5.969482 4.938538 0.000000 41 H 4.431853 6.197467 4.713956 2.494737 4.285381 42 H 6.209041 6.989443 4.556523 5.338171 4.226654 43 H 6.830717 5.667193 6.562992 8.233759 9.336181 44 H 7.100967 8.264488 3.740772 4.579031 6.583839 45 H 7.983041 6.760878 7.384979 9.195108 11.159213 46 H 5.409467 4.816051 4.413058 5.909742 9.447336 47 H 9.682694 8.515724 8.761880 10.623752 13.249894 48 H 7.714761 7.085846 6.473811 7.966053 11.864721 41 42 43 44 45 41 H 0.000000 42 H 6.128426 0.000000 43 H 10.391948 7.462620 0.000000 44 H 5.479772 4.155134 9.288918 0.000000 45 H 11.553198 9.164776 2.250782 10.217471 0.000000 46 H 8.368608 8.082498 4.773567 7.752389 4.281213 47 H 13.082168 11.135007 4.694802 11.497460 2.449592 48 H 10.391739 10.284692 6.323478 9.390909 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897534 0.0621763 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1204081710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0805855884 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1456 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000619 -0.000003356 -0.000002107 2 9 0.000000360 -0.000003601 -0.000000942 3 9 0.000000227 -0.000000246 -0.000000774 4 8 -0.000000218 0.000001450 0.000000628 5 7 -0.000000554 -0.000001859 0.000002918 6 7 0.000000319 0.000000224 -0.000001391 7 7 -0.000001074 -0.000000271 0.000003972 8 7 -0.000001111 -0.000002298 0.000005164 9 7 -0.000000334 0.000005378 0.000000711 10 6 0.000000060 -0.000000318 -0.000000044 11 6 0.000000520 -0.000000683 -0.000001937 12 6 -0.000000223 -0.000001908 0.000001384 13 6 0.000000086 -0.000000303 -0.000000288 14 6 0.000000748 0.000001014 -0.000003265 15 6 0.000000472 -0.000001090 -0.000001773 16 6 0.000000237 -0.000001961 -0.000000645 17 6 -0.000000094 0.000001332 -0.000000011 18 6 0.000000325 -0.000000590 -0.000001319 19 6 0.000000302 -0.000001963 -0.000000866 20 6 0.000000007 0.000001383 -0.000000139 21 6 -0.000000851 -0.000003136 0.000003761 22 6 0.000000529 -0.000002529 -0.000001640 23 6 0.000000129 -0.000000256 -0.000000710 24 6 0.000000214 0.000000656 -0.000000847 25 6 -0.000001208 -0.000000708 0.000005294 26 6 0.000000255 -0.000000029 -0.000000897 27 6 0.000000021 0.000002591 -0.000000487 28 6 0.000000071 0.000001184 -0.000000563 29 6 -0.000000080 0.000003797 0.000000032 30 6 -0.000000034 0.000003128 -0.000000080 31 6 -0.000000517 0.000004226 0.000000491 32 1 0.000000694 -0.000001940 -0.000002533 33 1 -0.000000353 -0.000001681 0.000001716 34 1 -0.000000051 -0.000003364 0.000000756 35 1 0.000000566 0.000002287 -0.000002710 36 1 0.000000780 0.000001339 -0.000003374 37 1 0.000001090 0.000000745 -0.000004626 38 1 -0.000000551 0.000001437 0.000001940 39 1 -0.000000202 0.000002611 0.000000387 40 1 0.000000420 -0.000003264 -0.000001234 41 1 -0.000000116 0.000002684 0.000000059 42 1 -0.000000576 -0.000004511 0.000003114 43 1 0.000000555 -0.000003449 -0.000001647 44 1 -0.000001559 0.000000356 0.000006360 45 1 0.000000365 -0.000001503 -0.000001269 46 1 -0.000000029 0.000003097 -0.000000405 47 1 0.000000081 0.000000631 -0.000000513 48 1 -0.000000317 0.000005265 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006360 RMS 0.000001917 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 0.000000040 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= -4.09D-12 DEPred=-1.75D-12 R= 2.34D+00 Trust test= 2.34D+00 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-3.88405175D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53145 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49525 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 0.00000 0.00000 -0.00000 -0.00000 1.92978 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 -0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 -0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92432 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 -0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 -0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 -0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A78 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A79 2.10093 -0.00000 0.00000 0.00000 0.00000 2.10093 A80 2.09160 0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 -0.00000 0.00000 -0.00000 -0.00000 0.00555 D2 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13680 0.00000 0.00000 -0.00000 -0.00000 3.13680 D5 -2.88293 -0.00000 0.00000 -0.00001 -0.00001 -2.88294 D6 -0.80603 0.00000 0.00000 -0.00001 -0.00001 -0.80604 D7 1.31714 -0.00000 0.00000 -0.00001 -0.00001 1.31713 D8 3.02620 0.00000 0.00000 0.00001 0.00001 3.02621 D9 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D10 -1.01322 0.00000 0.00000 0.00001 0.00001 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0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 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 0.000046 0.000004 NO Predicted change in Energy=-2.229760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573177 2.602391 2 9 0 -3.555967 -0.942249 1.735048 3 9 0 -6.925344 -0.954855 -1.503797 4 8 0 -0.782273 0.312672 -1.216041 5 7 0 -2.180273 1.986193 0.808034 6 7 0 1.562383 -1.045278 0.237843 7 7 0 -1.971440 2.726861 -0.301248 8 7 0 -3.793160 3.458439 0.801930 9 7 0 8.655572 0.780432 -1.744291 10 6 0 -1.502348 -0.185906 -0.116571 11 6 0 -0.864623 -1.548213 0.272390 12 6 0 -1.373795 0.812791 1.053168 13 6 0 -2.968285 -0.396086 -0.486351 14 6 0 -0.773472 -2.475659 -0.936037 15 6 0 0.490710 -1.367170 0.889011 16 6 0 -3.929219 -0.766692 0.446884 17 6 0 -3.407850 -0.222488 -1.795840 18 6 0 2.654874 -0.936547 1.066532 19 6 0 -5.260996 -0.960851 0.140630 20 6 0 -4.735428 -0.407303 -2.156520 21 6 0 -3.275400 2.425750 1.441465 22 6 0 2.395060 -1.185986 2.386776 23 6 0 -5.638980 -0.773569 -1.176841 24 6 0 3.951076 -0.572953 0.484814 25 6 0 -2.963674 3.596881 -0.256584 26 6 0 5.120254 -0.544700 1.252207 27 6 0 4.025834 -0.245074 -0.872687 28 6 0 6.330430 -0.196279 0.684972 29 6 0 5.231501 0.104046 -1.451118 30 6 0 6.392595 0.130820 -0.673644 31 6 0 7.641062 0.489398 -1.264454 32 1 0 -1.520559 -1.988216 1.024421 33 1 0 -0.330045 1.111107 1.134364 34 1 0 -1.696946 0.379138 1.994457 35 1 0 -0.096416 -2.052517 -1.673591 36 1 0 -1.753604 -2.609448 -1.390733 37 1 0 -0.395707 -3.450314 -0.632506 38 1 0 -1.018354 1.250851 -1.305933 39 1 0 -2.679193 0.058484 -2.541335 40 1 0 -5.972369 -1.243631 0.900851 41 1 0 -5.069649 -0.271765 -3.174080 42 1 0 -3.644149 1.973920 2.347056 43 1 0 3.069485 -1.163981 3.225226 44 1 0 -3.084418 4.355383 -1.011586 45 1 0 5.089829 -0.802544 2.301309 46 1 0 3.122176 -0.267595 -1.463124 47 1 0 7.229053 -0.178221 1.284230 48 1 0 5.281139 0.356914 -2.500313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430260 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523472 4.239945 6.279072 0.000000 5 N 4.942819 3.365659 6.042352 2.975224 0.000000 6 N 2.557727 5.333830 8.665044 3.074934 4.849991 7 N 5.855505 4.485486 6.288268 2.842406 1.350076 8 N 7.009355 4.504778 5.882526 4.799322 2.183792 9 N 9.330046 12.813864 15.679094 9.464183 11.197489 10 C 3.789015 2.866688 5.650183 1.405675 2.456113 11 C 2.830615 3.122481 6.343441 2.384346 3.809183 12 C 3.545653 2.882187 6.362573 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411107 2.823411 14 C 3.953875 4.150701 6.362446 2.802369 4.992895 15 C 1.743993 4.155951 7.803421 2.978858 4.287861 16 C 5.207843 1.352592 3.580129 3.719357 3.281405 17 C 6.196308 3.606545 3.604776 2.741573 3.628413 18 C 2.534032 6.246718 9.919047 4.310993 5.655783 19 C 6.517455 2.334446 2.339707 4.849884 4.315246 20 C 7.349437 4.101414 2.349807 4.126778 4.587616 21 C 5.786426 3.392392 5.781448 4.212259 1.339309 22 C 1.710950 5.991568 10.102471 5.032069 5.786953 23 C 7.459578 3.584201 1.339588 4.976852 4.849605 24 C 3.972344 7.619393 11.063315 5.107038 6.651853 25 C 6.974166 4.992105 6.161872 4.057721 2.083613 26 C 4.695259 8.698735 12.363665 6.455011 7.739536 27 C 4.961883 8.047984 10.992287 4.852511 6.805817 28 C 6.066074 9.969953 13.456659 7.379934 8.786945 29 C 6.276552 9.405635 12.202988 6.021982 7.973747 30 C 6.749781 10.292092 13.387880 7.197638 8.895609 31 C 8.172931 11.679901 14.639786 8.425328 10.148607 32 H 2.789928 2.396231 6.055693 3.295273 4.034597 33 H 3.242043 3.870873 7.397706 2.523175 2.072586 34 H 3.183086 2.295499 6.430665 3.338913 2.055196 35 H 4.383785 4.981968 6.918667 2.504770 5.178041 36 H 4.821768 3.974742 5.431147 3.084281 5.112391 37 H 3.909440 4.677921 7.044332 3.827533 5.900461 38 H 5.133298 4.527332 6.308471 0.971594 2.521833 39 H 6.389698 4.478577 4.486996 2.327944 3.896570 40 H 6.934937 2.574046 2.602669 5.817251 4.982005 41 H 8.297133 5.180765 2.588447 4.749430 5.413326 42 H 5.647107 2.981001 5.845770 4.862688 2.124069 43 H 2.443400 6.794586 11.059113 6.061468 6.582277 44 H 7.928051 5.985922 6.572185 4.656735 3.121146 45 H 4.425355 8.665446 12.604222 6.935203 7.928513 46 H 4.888332 7.435122 10.071079 3.955057 6.193035 47 H 6.764523 10.821443 14.447256 8.406763 9.666792 48 H 7.096622 9.885370 12.317142 6.198086 8.323003 6 7 8 9 10 6 N 0.000000 7 N 5.196879 0.000000 8 N 7.020220 2.251859 0.000000 9 N 7.587845 10.899741 12.985602 0.000000 10 C 3.202608 2.956072 4.401444 10.332793 0.000000 11 C 2.478809 4.453129 5.824371 10.006183 1.553662 12 C 3.569077 2.419770 3.593870 10.412253 1.543441 13 C 4.633881 3.283406 4.146980 11.750772 1.526396 14 C 2.979967 5.376272 6.881320 10.008110 2.538849 15 C 1.294650 4.923412 6.453342 8.843723 2.525640 16 C 5.502636 4.074004 4.242205 12.867470 2.558222 17 C 5.432869 3.604960 4.521736 12.105150 2.540123 18 C 1.375531 6.057570 7.807884 6.845226 4.386990 19 C 6.824593 4.961416 4.703401 14.151178 3.846314 20 C 6.767747 4.572160 4.958251 13.449889 3.829258 21 C 6.074610 2.197277 1.320427 12.458098 3.520219 22 C 2.308910 6.449975 7.897879 7.754129 4.738850 23 C 7.344030 5.144950 5.023194 14.389966 4.310597 24 C 2.447435 6.825164 8.736468 5.378926 5.500118 25 C 6.502252 1.320401 1.351911 12.047926 4.057654 26 C 3.733358 7.962943 9.781453 4.820108 6.772086 27 C 2.818190 6.717607 8.812322 4.821393 5.579964 28 C 4.863640 8.856547 10.763722 3.501652 7.873689 29 C 4.199519 7.751369 9.888007 3.502529 6.870939 30 C 5.054203 8.765569 10.816652 2.586377 7.920907 31 C 6.446896 9.916360 11.992771 1.159385 9.239892 32 H 3.318489 4.918601 5.905952 10.903431 2.133194 33 H 3.005833 2.714004 4.196861 9.441256 2.149738 34 H 3.967100 3.295058 3.911307 11.014259 2.193988 35 H 2.723917 5.314273 7.082708 9.199342 2.808058 36 H 4.011815 5.450745 6.766595 10.952955 2.749578 37 H 3.221152 6.383584 7.831421 10.052906 3.485284 38 H 3.783603 2.023949 4.125055 9.695272 1.926941 39 H 5.189710 3.555157 4.896737 11.385666 2.706321 40 H 7.566466 5.763443 5.183455 15.002341 4.704787 41 H 7.498226 5.181102 5.599330 13.839549 4.699082 42 H 6.377484 3.221550 2.147887 13.017168 3.914284 43 H 3.348119 7.279120 8.621776 7.725361 5.746815 44 H 7.233323 2.096517 2.143750 12.294083 4.891554 45 H 4.093860 8.312131 9.965521 5.620250 7.048630 46 H 2.435370 6.021764 8.175308 5.638784 4.817270 47 H 5.827337 9.777644 11.616672 3.482228 8.843057 48 H 4.826260 7.940557 10.142344 3.483925 7.210587 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056803 0.000000 15 C 1.499975 2.873248 3.846981 2.481472 0.000000 16 C 3.167487 3.064725 1.389845 3.846008 4.482390 17 C 3.535976 3.650484 1.392163 3.571553 4.870061 18 C 3.659461 4.392099 5.858622 4.258251 2.213720 19 C 4.437392 4.369081 2.443070 4.857131 5.814403 20 C 4.710033 4.805341 2.431540 4.633009 6.124469 21 C 4.792804 2.523592 3.431261 5.994662 5.373549 22 C 3.902226 4.469663 6.135493 4.769060 2.429543 23 C 5.049240 5.067670 2.784220 5.160258 6.495629 24 C 4.918050 5.531506 6.989421 5.287765 3.573275 25 C 5.581919 3.463282 3.999575 6.491101 6.155238 26 C 6.147019 6.637399 8.274608 6.576703 4.716042 27 C 5.189022 5.829579 7.006408 5.292718 4.106067 28 C 7.332580 7.778745 9.374327 7.634701 5.959442 29 C 6.546997 7.099556 8.271481 6.555905 5.487785 30 C 7.508752 7.985222 9.377568 7.629883 6.286344 31 C 8.880339 9.313624 10.674632 8.927699 7.694920 32 H 1.090598 2.804996 2.629300 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165103 2.622155 34 H 2.715319 1.085590 2.893386 4.194099 3.009558 35 H 2.152047 4.156549 3.521496 1.086941 2.716863 36 H 2.163905 4.222396 2.681852 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217064 2.425612 2.680736 3.752822 3.734848 39 H 3.713649 3.897884 2.124422 3.553961 4.883446 40 H 5.155269 5.039738 3.415726 5.649829 6.464270 41 H 5.584776 5.718849 3.413953 5.321948 6.973250 42 H 4.943220 2.859523 3.755251 6.230428 5.512334 43 H 4.933971 5.326180 7.128823 5.814200 3.485580 44 H 6.436500 4.442905 4.781822 7.211749 7.010094 45 H 6.334669 6.778318 8.536361 6.903479 4.844099 46 H 4.532831 5.264286 6.169628 4.508818 3.696784 47 H 8.270930 8.662822 10.352203 8.616740 6.853836 48 H 7.006267 7.557988 8.525024 6.865038 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615368 6.742379 0.000000 19 C 1.380260 2.780153 7.969873 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407104 4.184598 6.827427 4.135677 4.806596 22 C 6.628386 7.217782 1.368491 7.981920 8.490686 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882768 7.712199 1.466539 9.226657 9.080718 25 C 4.524148 4.141761 7.339665 5.119413 4.773087 26 C 9.087948 9.062173 2.503222 10.448882 10.429419 27 C 8.080608 7.490820 2.473507 9.369331 8.856312 28 C 10.278251 10.049339 3.768726 11.629361 11.426802 29 C 9.395711 8.652390 3.749720 10.665841 10.004936 30 C 10.421178 9.870810 4.258878 11.732901 11.239279 31 C 11.763411 11.084566 5.685850 13.059119 12.440955 32 H 2.761759 3.825381 4.306044 3.978371 4.790935 33 H 4.117379 4.453926 3.620391 5.440109 5.704637 34 H 2.948042 4.201845 4.640087 4.234937 5.203986 35 H 4.565100 3.785439 4.040205 5.581758 4.945744 36 H 3.392033 2.932272 5.317088 4.167103 3.785122 37 H 4.566466 4.565656 4.302534 5.519619 5.515044 38 H 3.951706 2.849636 4.889366 4.998418 4.158077 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634296 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347069 4.695065 7.056078 4.011905 5.209924 43 H 7.540482 8.249447 2.209884 8.885544 9.510647 44 H 5.392261 4.655810 8.078525 5.858963 5.169129 45 H 9.207791 9.451648 2.733430 10.575120 10.796487 46 H 7.322526 6.538652 2.658011 8.563305 7.889376 47 H 11.205109 11.073956 4.641720 12.566688 12.451507 48 H 9.735458 8.736734 4.614400 10.947497 10.051558 21 22 23 24 25 21 C 0.000000 22 C 6.789137 0.000000 23 C 4.762109 8.798594 0.000000 24 C 7.882218 2.532677 9.735015 0.000000 25 C 2.086167 7.653705 5.206244 8.108697 0.000000 26 C 8.907660 3.020790 11.032397 1.398810 9.207554 27 C 8.111512 3.764152 9.684030 1.398536 7.999589 28 C 9.985955 4.400317 12.127093 2.417286 10.082408 29 C 9.280340 4.943582 10.909298 2.417778 8.988198 30 C 10.159258 5.203886 12.076006 2.792550 9.986355 31 C 11.412300 6.607490 13.340250 4.219541 11.096516 32 H 4.768279 4.222755 4.825175 5.677405 5.909049 33 H 3.240017 3.777747 6.089208 4.646071 3.879408 34 H 2.643092 4.398642 5.188978 5.923315 4.126215 35 H 6.313826 4.841994 5.709858 4.819752 6.491901 36 H 5.974147 5.788543 4.302598 6.341007 6.424102 37 H 6.864555 4.693786 5.912121 5.331241 7.509909 38 H 3.744709 5.587994 5.046298 5.588227 3.223238 39 H 4.671414 7.182133 3.363702 7.315515 4.221525 40 H 4.585876 8.498539 2.156133 9.954780 5.815708 41 H 5.639076 9.353118 2.136565 9.739184 5.283308 42 H 1.077135 6.816057 4.893454 8.224473 3.142609 43 H 7.505034 1.076257 9.765652 2.938770 8.437287 44 H 3.126887 8.501783 5.732299 8.719283 1.077002 45 H 9.007679 2.723254 11.278551 2.156183 9.526629 46 H 7.524608 4.024160 8.780422 2.138874 7.309410 47 H 10.823536 5.059514 13.114784 3.397059 10.978032 48 H 9.645313 5.881634 11.057963 3.397750 9.138306 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382063 2.420892 0.000000 30 C 2.405011 2.404677 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447309 1.426991 32 H 6.799708 6.115557 8.060042 7.489737 8.366107 33 H 5.697487 4.984092 6.802437 6.215279 7.030203 34 H 6.919439 6.431203 8.153810 7.742806 8.521802 35 H 6.168262 4.571788 7.093150 5.752126 6.919113 36 H 7.648415 6.265823 8.688126 7.493890 8.624607 37 H 6.513108 5.466377 7.587187 6.705898 7.675107 38 H 6.888440 5.279141 7.750001 6.355858 7.521731 39 H 8.694031 6.916207 9.573258 7.985596 9.262335 40 H 11.120173 10.203265 12.349186 11.527128 12.540354 41 H 11.113085 9.382161 12.035771 10.451006 11.738710 42 H 9.184601 8.609258 10.342365 9.833601 10.642268 43 H 2.912382 4.307190 4.245362 5.305694 5.284009 44 H 9.821009 8.469898 10.594116 9.349950 10.381470 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347419 3.321929 0.000000 34 H 9.890958 2.564458 1.773120 0.000000 35 H 8.154587 3.051489 4.236474 4.682864 0.000000 36 H 9.893359 2.504638 4.716478 4.516013 1.771004 37 H 8.972756 2.479603 4.892106 4.822744 1.768409 38 H 8.692929 4.021730 2.539360 3.480366 3.449258 39 H 10.407871 4.271537 4.487458 4.651993 3.446744 40 H 13.893071 4.515339 6.118426 4.701977 6.465978 41 H 12.875878 5.759311 6.552776 6.205850 5.491411 42 H 11.941641 4.685885 3.632953 2.541506 6.705535 43 H 6.617417 5.156685 4.593967 5.158960 5.900070 44 H 11.403758 6.843408 4.766235 5.174156 7.101239 45 H 4.570839 6.836190 5.865054 6.895712 6.652774 46 H 4.586158 5.541064 4.534931 5.966327 3.686404 47 H 2.666694 8.938640 7.669732 8.971540 8.119371 48 H 2.667234 8.011646 6.727932 8.300429 5.950371 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930610 4.789796 0.000000 39 H 3.049338 4.601043 2.388795 0.000000 40 H 4.991471 6.190297 5.969472 4.938538 0.000000 41 H 4.431845 6.197460 4.713950 2.494737 4.285381 42 H 6.209065 6.989454 4.556529 5.338202 4.226671 43 H 6.830712 5.667183 6.563021 8.233768 9.336175 44 H 7.100965 8.264489 3.740773 4.579048 6.583817 45 H 7.983023 6.760848 7.385021 9.195123 11.159214 46 H 5.409505 4.816132 4.412978 5.909717 9.447315 47 H 9.682686 8.515717 8.761902 10.623762 13.249891 48 H 7.714796 7.085920 6.473738 7.966030 11.864699 41 42 43 44 45 41 H 0.000000 42 H 6.128466 0.000000 43 H 10.391952 7.462605 0.000000 44 H 5.479783 4.155135 9.288943 0.000000 45 H 11.553208 9.164781 2.250789 10.217524 0.000000 46 H 8.368595 8.082389 4.773563 7.752265 4.281213 47 H 13.082177 11.134982 4.694805 11.497479 2.449593 48 H 10.391728 10.284573 6.323474 9.390772 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621766 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1211392651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0813166920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000674 -0.000003442 -0.000002074 2 9 0.000000478 -0.000003635 -0.000000964 3 9 0.000000150 -0.000000261 -0.000000821 4 8 -0.000000170 0.000001338 0.000000591 5 7 -0.000000784 -0.000001830 0.000003084 6 7 0.000000298 0.000000122 -0.000001359 7 7 -0.000000861 0.000000007 0.000004060 8 7 -0.000001317 -0.000002554 0.000005090 9 7 -0.000000387 0.000005293 0.000000721 10 6 -0.000000010 -0.000000431 -0.000000048 11 6 0.000000534 -0.000000652 -0.000001990 12 6 -0.000000276 -0.000002136 0.000001244 13 6 0.000000109 -0.000000354 -0.000000209 14 6 0.000000756 0.000001116 -0.000003212 15 6 0.000000464 -0.000001007 -0.000001834 16 6 0.000000350 -0.000001916 -0.000000748 17 6 -0.000000085 0.000001342 0.000000008 18 6 0.000000471 -0.000000586 -0.000001341 19 6 0.000000140 -0.000002004 -0.000000977 20 6 -0.000000012 0.000001417 -0.000000153 21 6 -0.000000749 -0.000002886 0.000003690 22 6 0.000000430 -0.000002422 -0.000001662 23 6 0.000000249 -0.000000273 -0.000000522 24 6 0.000000110 0.000000641 -0.000000920 25 6 -0.000001172 -0.000000749 0.000005356 26 6 0.000000177 0.000000001 -0.000000924 27 6 -0.000000036 0.000002525 -0.000000289 28 6 0.000000091 0.000001201 -0.000000533 29 6 -0.000000116 0.000003768 -0.000000027 30 6 -0.000000115 0.000003043 -0.000000027 31 6 -0.000000207 0.000004422 0.000000379 32 1 0.000000674 -0.000001931 -0.000002529 33 1 -0.000000329 -0.000001703 0.000001653 34 1 -0.000000072 -0.000003296 0.000000841 35 1 0.000000547 0.000002276 -0.000002675 36 1 0.000000723 0.000001326 -0.000003409 37 1 0.000001099 0.000000728 -0.000004619 38 1 -0.000000491 0.000001528 0.000001935 39 1 -0.000000200 0.000002610 0.000000368 40 1 0.000000458 -0.000003268 -0.000001246 41 1 -0.000000116 0.000002693 0.000000073 42 1 -0.000000544 -0.000004457 0.000003110 43 1 0.000000525 -0.000003437 -0.000001630 44 1 -0.000001576 0.000000342 0.000006390 45 1 0.000000366 -0.000001465 -0.000001260 46 1 -0.000000056 0.000003061 -0.000000416 47 1 0.000000095 0.000000665 -0.000000524 48 1 -0.000000289 0.000005228 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006390 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000054 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= 2.32D-11 DEPred=-2.23D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-4.66759813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53145 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49525 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 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 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.831027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573144 2.602393 2 9 0 -3.555968 -0.942285 1.735037 3 9 0 -6.925334 -0.954864 -1.503820 4 8 0 -0.782271 0.312697 -1.216022 5 7 0 -2.180293 1.986193 0.808059 6 7 0 1.562388 -1.045275 0.237840 7 7 0 -1.971446 2.726879 -0.301208 8 7 0 -3.793200 3.458417 0.801940 9 7 0 8.655590 0.780371 -1.744312 10 6 0 -1.502350 -0.185895 -0.116562 11 6 0 -0.864619 -1.548202 0.272390 12 6 0 -1.373811 0.812792 1.053188 13 6 0 -2.968284 -0.396080 -0.486351 14 6 0 -0.773466 -2.475639 -0.936043 15 6 0 0.490714 -1.367157 0.889010 16 6 0 -3.929218 -0.766710 0.446874 17 6 0 -3.407846 -0.222463 -1.795839 18 6 0 2.654878 -0.936534 1.066529 19 6 0 -5.260992 -0.960875 0.140613 20 6 0 -4.735421 -0.407282 -2.156526 21 6 0 -3.275439 2.425727 1.441474 22 6 0 2.395062 -1.185954 2.386776 23 6 0 -5.638973 -0.773573 -1.176857 24 6 0 3.951083 -0.572953 0.484808 25 6 0 -2.963692 3.596885 -0.256553 26 6 0 5.120253 -0.544652 1.252212 27 6 0 4.025852 -0.245134 -0.872707 28 6 0 6.330431 -0.196247 0.684973 29 6 0 5.231522 0.103970 -1.451141 30 6 0 6.392608 0.130790 -0.673657 31 6 0 7.641077 0.489353 -1.264471 32 1 0 -1.520552 -1.988213 1.024418 33 1 0 -0.330064 1.111113 1.134394 34 1 0 -1.696966 0.379129 1.994471 35 1 0 -0.096413 -2.052488 -1.673596 36 1 0 -1.753598 -2.609431 -1.390738 37 1 0 -0.395694 -3.450294 -0.632521 38 1 0 -1.018349 1.250878 -1.305903 39 1 0 -2.679189 0.058528 -2.541327 40 1 0 -5.972365 -1.243675 0.900826 41 1 0 -5.069640 -0.271728 -3.174085 42 1 0 -3.644200 1.973881 2.347051 43 1 0 3.069484 -1.163941 3.225227 44 1 0 -3.084431 4.355396 -1.011547 45 1 0 5.089820 -0.802445 2.301326 46 1 0 3.122200 -0.267690 -1.463152 47 1 0 7.229048 -0.178152 1.284240 48 1 0 5.281167 0.356790 -2.500348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720036 4.673648 0.000000 4 O 4.523454 4.239944 6.279074 0.000000 5 N 4.942799 3.365673 6.042352 2.975224 0.000000 6 N 2.557727 5.333834 8.665044 3.074936 4.850012 7 N 5.855478 4.485507 6.288284 2.842410 1.350076 8 N 7.009340 4.504789 5.882503 4.799314 2.183792 9 N 9.330047 12.813882 15.679097 9.464197 11.197543 10 C 3.789004 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122472 6.343441 2.384345 3.809185 12 C 3.545634 2.882191 6.362571 2.397776 1.444774 13 C 4.969484 2.361838 4.123801 2.411107 2.823412 14 C 3.953884 4.150682 6.362438 2.802372 4.992896 15 C 1.743993 4.155949 7.803422 2.978852 4.287865 16 C 5.207840 1.352592 3.580129 3.719357 3.281413 17 C 6.196305 3.606545 3.604776 2.741574 3.628406 18 C 2.534033 6.246723 9.919048 4.310987 5.655795 19 C 6.517455 2.334446 2.339708 4.849886 4.315253 20 C 7.349437 4.101414 2.349807 4.126780 4.587610 21 C 5.786413 3.392401 5.781426 4.212252 1.339309 22 C 1.710950 5.991569 10.102471 5.032053 5.786945 23 C 7.459578 3.584201 1.339588 4.976854 4.849605 24 C 3.972344 7.619402 11.063315 5.107038 6.651879 25 C 6.974143 4.992123 6.161875 4.057717 2.083613 26 C 4.695259 8.698739 12.363663 6.455000 7.739537 27 C 4.961884 8.048002 10.992293 4.852534 6.805882 28 C 6.066075 9.969960 13.456658 7.379928 8.786958 29 C 6.276553 9.405656 12.202993 6.022005 7.973816 30 C 6.749782 10.292107 13.387883 7.197648 8.895652 31 C 8.172932 11.679917 14.639788 8.425340 10.148657 32 H 2.789931 2.396219 6.055698 3.295273 4.034597 33 H 3.242014 3.870875 7.397704 2.523176 2.072585 34 H 3.183074 2.295502 6.430662 3.338914 2.055196 35 H 4.383793 4.981952 6.918653 2.504771 5.178042 36 H 4.821776 3.974718 5.431136 3.084288 5.112391 37 H 3.909457 4.677902 7.044326 3.827534 5.900462 38 H 5.133272 4.527338 6.308482 0.971594 2.521832 39 H 6.389694 4.478577 4.486996 2.327946 3.896559 40 H 6.934938 2.574047 2.602669 5.817252 4.982014 41 H 8.297133 5.180765 2.588447 4.749431 5.413317 42 H 5.647102 2.981002 5.845734 4.862681 2.124070 43 H 2.443399 6.794588 11.059114 6.061450 6.582265 44 H 7.928025 5.985942 6.572194 4.656733 3.121146 45 H 4.425354 8.665442 12.604218 6.935181 7.928486 46 H 4.888334 7.435147 10.071088 3.955100 6.193127 47 H 6.764522 10.821446 14.447252 8.406751 9.666790 48 H 7.096623 9.885395 12.317150 6.198122 8.323094 6 7 8 9 10 6 N 0.000000 7 N 5.196893 0.000000 8 N 7.020240 2.251859 0.000000 9 N 7.587846 10.899786 12.985672 0.000000 10 C 3.202617 2.956078 4.401437 10.332811 0.000000 11 C 2.478809 4.453134 5.824366 10.006184 1.553662 12 C 3.569099 2.419770 3.593870 10.412297 1.543442 13 C 4.633885 3.283419 4.146966 11.750784 1.526396 14 C 2.979959 5.376279 6.881308 10.008096 2.538848 15 C 1.294650 4.923411 6.453344 8.843724 2.525639 16 C 5.502639 4.074023 4.242201 12.867484 2.558221 17 C 5.432872 3.604967 4.521706 12.105156 2.540123 18 C 1.375531 6.057571 7.807900 6.845227 4.386993 19 C 6.824595 4.961437 4.703394 14.151188 3.846313 20 C 6.767749 4.572169 4.958218 13.449893 3.829258 21 C 6.074633 2.197278 1.320427 12.458165 3.520212 22 C 2.308910 6.449954 7.897877 7.754130 4.738843 23 C 7.344031 5.144967 5.023172 14.389971 4.310597 24 C 2.447436 6.825178 8.736499 5.378926 5.500126 25 C 6.502267 1.320401 1.351911 12.047983 4.057653 26 C 3.733360 7.962928 9.781460 4.820109 6.772084 27 C 2.818189 6.717667 8.812394 4.821393 5.579989 28 C 4.863641 8.856545 10.763742 3.501652 7.873692 29 C 4.199519 7.751435 9.888088 3.502529 6.870964 30 C 5.054204 8.765603 10.816707 2.586377 7.920922 31 C 6.446897 9.916401 11.992835 1.159385 9.239909 32 H 3.318487 4.918606 5.905946 10.903430 2.133194 33 H 3.005860 2.713999 4.196865 9.441308 2.149738 34 H 3.967124 3.295058 3.911308 11.014305 2.193989 35 H 2.723911 5.314278 7.082696 9.199329 2.808057 36 H 4.011810 5.450756 6.766579 10.952943 2.749578 37 H 3.221138 6.383590 7.831411 10.052878 3.485283 38 H 3.783605 2.023953 4.125049 9.695291 1.926942 39 H 5.189713 3.555156 4.896703 11.385671 2.706322 40 H 7.566467 5.763466 5.183455 15.002352 4.704786 41 H 7.498227 5.181108 5.599290 13.839549 4.699083 42 H 6.377510 3.221550 2.147886 13.017240 3.914274 43 H 3.348119 7.279093 8.621771 7.725363 5.746807 44 H 7.233335 2.096517 2.143750 12.294138 4.891554 45 H 4.093863 8.312087 9.965497 5.620250 7.048618 46 H 2.435368 6.021859 8.175406 5.638784 4.817308 47 H 5.827339 9.777624 11.616677 3.482228 8.843054 48 H 4.826258 7.940651 10.142452 3.483926 7.210620 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056798 0.000000 15 C 1.499975 2.873253 3.846982 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845994 4.482389 17 C 3.535981 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392112 5.858624 4.258249 2.213720 19 C 4.437388 4.369081 2.443070 4.857118 5.814403 20 C 4.710036 4.805337 2.431539 4.633009 6.124470 21 C 4.792800 2.523592 3.431247 5.994652 5.373555 22 C 3.902226 4.469658 6.135490 4.769065 2.429543 23 C 5.049240 5.067668 2.784220 5.160250 6.495630 24 C 4.918050 5.531531 6.989425 5.287759 3.573275 25 C 5.581919 3.463282 3.999575 6.491098 6.155237 26 C 6.147020 6.637404 8.274606 6.576708 4.716043 27 C 5.189021 5.829634 7.006424 5.292694 4.106066 28 C 7.332582 7.778759 9.374328 7.634702 5.959443 29 C 6.546996 7.099613 8.271498 6.555881 5.487785 30 C 7.508752 7.985260 9.377578 7.629871 6.286345 31 C 8.880340 9.313665 10.674643 8.927686 7.694921 32 H 1.090598 2.804994 2.629304 2.153864 2.109321 33 H 2.846183 1.088576 3.443639 4.165106 2.622157 34 H 2.715322 1.085590 2.893385 4.194099 3.009568 35 H 2.152047 4.156552 3.521488 1.086941 2.716864 36 H 2.163905 4.222395 2.681846 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217063 2.425610 2.680743 3.752825 3.734838 39 H 3.713657 3.897879 2.124422 3.553972 4.883448 40 H 5.155263 5.039739 3.415726 5.649812 6.464269 41 H 5.584781 5.718844 3.413953 5.321952 6.973252 42 H 4.943213 2.859524 3.755230 6.230414 5.512343 43 H 4.933971 5.326171 7.128819 5.814205 3.485580 44 H 6.436500 4.442904 4.781825 7.211748 7.010091 45 H 6.334672 6.778301 8.536352 6.903496 4.844101 46 H 4.532829 5.264363 6.169652 4.508779 3.696784 47 H 8.270932 8.662824 10.352200 8.616747 6.853837 48 H 7.006266 7.558061 8.525047 6.865004 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615371 6.742379 0.000000 19 C 1.380260 2.780153 7.969876 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407098 4.184571 6.827448 4.135667 4.806567 22 C 6.628386 7.217778 1.368491 7.981922 8.490684 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882774 7.712200 1.466539 9.226661 9.080718 25 C 4.524159 4.141750 7.339671 5.119425 4.773078 26 C 9.087948 9.062168 2.503222 10.448883 10.429414 27 C 8.080623 7.490831 2.473507 9.369342 8.856319 28 C 10.278255 10.049336 3.768727 11.629363 11.426799 29 C 9.395727 8.652401 3.749720 10.665853 10.004943 30 C 10.421189 9.870814 4.258879 11.732909 11.239281 31 C 11.763423 11.084572 5.685850 13.059128 12.440958 32 H 2.761757 3.825390 4.306044 3.978370 4.790943 33 H 4.117380 4.453923 3.620406 5.440110 5.704634 34 H 2.948042 4.201841 4.640107 4.234936 5.203981 35 H 4.565086 3.785435 4.040204 5.581742 4.945737 36 H 3.392014 2.932279 5.317087 4.167084 3.785124 37 H 4.566454 4.565661 4.302529 5.519607 5.515047 38 H 3.951714 2.849643 4.889356 4.998428 4.158085 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634299 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347051 4.695033 7.056106 4.011881 5.209886 43 H 7.540482 8.249442 2.209884 8.885546 9.510644 44 H 5.392275 4.655803 8.078526 5.858979 5.169124 45 H 9.207785 9.451638 2.733431 10.575117 10.796479 46 H 7.322548 6.538671 2.658011 8.563321 7.889389 47 H 11.205109 11.073949 4.641720 12.566687 12.451501 48 H 9.735479 8.736751 4.614400 10.947513 10.051570 21 22 23 24 25 21 C 0.000000 22 C 6.789140 0.000000 23 C 4.762087 8.798594 0.000000 24 C 7.882253 2.532677 9.735017 0.000000 25 C 2.086167 7.653691 5.206245 8.108716 0.000000 26 C 8.907672 3.020790 11.032395 1.398810 9.207545 27 C 8.111583 3.764153 9.684038 1.398536 7.999655 28 C 9.985980 4.400317 12.127092 2.417286 10.082413 29 C 9.280418 4.943583 10.909306 2.417778 8.988272 30 C 10.159313 5.203887 12.076010 2.792551 9.986398 31 C 11.412362 6.607491 13.340255 4.219542 11.096567 32 H 4.768274 4.222756 4.825180 5.677405 5.909050 33 H 3.240022 3.777736 6.089207 4.646101 3.879407 34 H 2.643094 4.398646 5.188974 5.923344 4.126216 35 H 6.313817 4.841999 5.709846 4.819747 6.491896 36 H 5.974131 5.788547 4.302587 6.341001 6.424100 37 H 6.864547 4.693794 5.912115 5.331227 7.509906 38 H 3.744704 5.587969 5.046307 5.588225 3.223235 39 H 4.671386 7.182127 3.363702 7.315515 4.221505 40 H 4.585872 8.498542 2.156133 9.954785 5.815725 41 H 5.639043 9.353115 2.136565 9.739183 5.283292 42 H 1.077135 6.816070 4.893419 8.224514 3.142609 43 H 7.505035 1.076257 9.765652 2.938771 8.437267 44 H 3.126886 8.501765 5.732306 8.719298 1.077002 45 H 9.007663 2.723252 11.278545 2.156183 9.526590 46 H 7.524701 4.024162 8.780435 2.138874 7.309508 47 H 10.823546 5.059513 13.114781 3.397059 10.978019 48 H 9.645412 5.881636 11.057975 3.397750 9.138410 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697490 4.984161 6.802453 6.215349 7.030248 34 H 6.919451 6.431256 8.153831 7.742861 8.521842 35 H 6.168268 4.571764 7.093153 5.752103 6.919103 36 H 7.648420 6.265803 8.688128 7.493870 8.624598 37 H 6.513113 5.466334 7.587185 6.705855 7.675083 38 H 6.888419 5.279174 7.749989 6.355893 7.521743 39 H 8.694024 6.916218 9.573253 7.985606 9.262338 40 H 11.120175 10.203276 12.349190 11.527141 12.540363 41 H 11.113079 9.382165 12.035766 10.451010 11.738709 42 H 9.184624 8.609330 10.342399 9.833680 10.642329 43 H 2.912380 4.307192 4.245362 5.305697 5.284011 44 H 9.820994 8.469963 10.594114 9.350023 10.381509 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347468 3.321924 0.000000 34 H 9.891002 2.564456 1.773120 0.000000 35 H 8.154576 3.051489 4.236481 4.682868 0.000000 36 H 9.893347 2.504637 4.716480 4.516009 1.771004 37 H 8.972730 2.479603 4.892108 4.822745 1.768408 38 H 8.692946 4.021730 2.539354 3.480364 3.449260 39 H 10.407875 4.271549 4.487454 4.651989 3.446748 40 H 13.893081 4.515335 6.118427 4.701977 6.465960 41 H 12.875877 5.759321 6.552772 6.205845 5.491408 42 H 11.941708 4.685875 3.632961 2.541508 6.705523 43 H 6.617419 5.156686 4.593950 5.158961 5.900076 44 H 11.403806 6.843409 4.766233 5.174157 7.101235 45 H 4.570839 6.836194 5.865030 6.895705 6.652791 46 H 4.586158 5.541060 4.535026 5.966397 3.686362 47 H 2.666694 8.938642 7.669734 8.971550 8.119379 48 H 2.667234 8.011641 6.728021 8.300496 5.950337 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930619 4.789797 0.000000 39 H 3.049357 4.601056 2.388798 0.000000 40 H 4.991448 6.190280 5.969482 4.938538 0.000000 41 H 4.431852 6.197467 4.713957 2.494736 4.285381 42 H 6.209041 6.989443 4.556523 5.338170 4.226652 43 H 6.830717 5.667194 6.562993 8.233761 9.336179 44 H 7.100966 8.264488 3.740771 4.579030 6.583839 45 H 7.983038 6.760875 7.384982 9.195110 11.159212 46 H 5.409473 4.816066 4.413040 5.909737 9.447330 47 H 9.682693 8.515725 8.761879 10.623753 13.249892 48 H 7.714766 7.085861 6.473793 7.966047 11.864715 41 42 43 44 45 41 H 0.000000 42 H 6.128424 0.000000 43 H 10.391948 7.462618 0.000000 44 H 5.479772 4.155134 9.288918 0.000000 45 H 11.553199 9.164779 2.250784 10.217476 0.000000 46 H 8.368605 8.082478 4.773566 7.752363 4.281213 47 H 13.082169 11.135004 4.694803 11.497457 2.449592 48 H 10.391736 10.284670 6.323477 9.390879 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897532 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1207068704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0808842847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2393 910. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3650 2941. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000583 -0.000003282 -0.000002070 2 9 0.000000325 -0.000003615 -0.000000866 3 9 0.000000295 -0.000000236 -0.000000749 4 8 -0.000000275 0.000001525 0.000000624 5 7 -0.000000245 -0.000001825 0.000002689 6 7 0.000000465 0.000000286 -0.000001366 7 7 -0.000001327 -0.000000331 0.000003962 8 7 -0.000001016 -0.000002065 0.000005133 9 7 -0.000000473 0.000005371 0.000000779 10 6 0.000000105 -0.000000237 -0.000000075 11 6 0.000000543 -0.000000727 -0.000001932 12 6 -0.000000193 -0.000001825 0.000001460 13 6 0.000000168 -0.000000266 -0.000000352 14 6 0.000000728 0.000000963 -0.000003278 15 6 0.000000457 -0.000001149 -0.000001740 16 6 0.000000158 -0.000001980 -0.000000564 17 6 -0.000000184 0.000001336 -0.000000124 18 6 0.000000305 -0.000000548 -0.000001229 19 6 0.000000250 -0.000001957 -0.000000899 20 6 0.000000016 0.000001359 -0.000000065 21 6 -0.000001037 -0.000003277 0.000003794 22 6 0.000000608 -0.000002588 -0.000001786 23 6 0.000000133 -0.000000235 -0.000000804 24 6 0.000000185 0.000000640 -0.000000802 25 6 -0.000001093 -0.000000839 0.000005302 26 6 0.000000153 -0.000000046 -0.000000956 27 6 -0.000000016 0.000002576 -0.000000424 28 6 -0.000000016 0.000001085 -0.000000229 29 6 -0.000000384 0.000003785 -0.000000097 30 6 -0.000000231 0.000003090 0.000000017 31 6 0.000000109 0.000004358 0.000000188 32 1 0.000000676 -0.000001955 -0.000002513 33 1 -0.000000337 -0.000001683 0.000001725 34 1 -0.000000068 -0.000003412 0.000000781 35 1 0.000000585 0.000002316 -0.000002733 36 1 0.000000772 0.000001342 -0.000003372 37 1 0.000001090 0.000000750 -0.000004625 38 1 -0.000000556 0.000001395 0.000001955 39 1 -0.000000183 0.000002611 0.000000412 40 1 0.000000428 -0.000003262 -0.000001219 41 1 -0.000000114 0.000002679 0.000000082 42 1 -0.000000627 -0.000004567 0.000003197 43 1 0.000000529 -0.000003462 -0.000001680 44 1 -0.000001570 0.000000363 0.000006371 45 1 0.000000384 -0.000001504 -0.000001289 46 1 0.000000012 0.000003112 -0.000000405 47 1 0.000000154 0.000000639 -0.000000519 48 1 -0.000000273 0.000005294 0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006371 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 0.000000345 RMS 0.000000081 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= -2.46D-11 DEPred=-1.83D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.13406878D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53145 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49525 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64339 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 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0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 0.00001 0.00001 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00001 -0.00001 3.13306 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000422 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-5.271705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573206 2.602389 2 9 0 -3.555963 -0.942224 1.735057 3 9 0 -6.925351 -0.954844 -1.503776 4 8 0 -0.782273 0.312650 -1.216056 5 7 0 -2.180254 1.986194 0.808013 6 7 0 1.562378 -1.045282 0.237846 7 7 0 -1.971429 2.726847 -0.301279 8 7 0 -3.793127 3.458455 0.801914 9 7 0 8.655555 0.780485 -1.744276 10 6 0 -1.502345 -0.185915 -0.116579 11 6 0 -0.864627 -1.548224 0.272391 12 6 0 -1.373781 0.812789 1.053153 13 6 0 -2.968285 -0.396090 -0.486350 14 6 0 -0.773479 -2.475677 -0.936031 15 6 0 0.490706 -1.367183 0.889012 16 6 0 -3.929219 -0.766679 0.446892 17 6 0 -3.407854 -0.222506 -1.795841 18 6 0 2.654869 -0.936558 1.066535 19 6 0 -5.260998 -0.960832 0.140645 20 6 0 -4.735434 -0.407316 -2.156514 21 6 0 -3.275370 2.425767 1.441454 22 6 0 2.395058 -1.186012 2.386776 23 6 0 -5.638985 -0.773564 -1.176827 24 6 0 3.951070 -0.572954 0.484819 25 6 0 -2.963653 3.596878 -0.256611 26 6 0 5.120254 -0.544737 1.252204 27 6 0 4.025818 -0.245027 -0.872671 28 6 0 6.330427 -0.196303 0.684971 29 6 0 5.231482 0.104107 -1.451099 30 6 0 6.392583 0.130846 -0.673633 31 6 0 7.641047 0.489439 -1.264441 32 1 0 -1.520565 -1.988219 1.024424 33 1 0 -0.330029 1.111099 1.134341 34 1 0 -1.696931 0.379145 1.994446 35 1 0 -0.096419 -2.052543 -1.673586 36 1 0 -1.753611 -2.609462 -1.390729 37 1 0 -0.395721 -3.450332 -0.632494 38 1 0 -1.018354 1.250828 -1.305956 39 1 0 -2.679198 0.058452 -2.541341 40 1 0 -5.972370 -1.243598 0.900872 41 1 0 -5.069658 -0.271789 -3.174075 42 1 0 -3.644112 1.973949 2.347053 43 1 0 3.069483 -1.164011 3.225226 44 1 0 -3.084399 4.355373 -1.011620 45 1 0 5.089836 -0.802621 2.301296 46 1 0 3.122154 -0.267521 -1.463100 47 1 0 7.229056 -0.178273 1.284222 48 1 0 5.281113 0.357014 -2.500285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430260 0.000000 3 F 8.720031 4.673647 0.000000 4 O 4.523485 4.239945 6.279071 0.000000 5 N 4.942835 3.365653 6.042352 2.975224 0.000000 6 N 2.557727 5.333824 8.665043 3.074931 4.849973 7 N 5.855524 4.485477 6.288259 2.842403 1.350076 8 N 7.009369 4.504773 5.882538 4.799326 2.183792 9 N 9.330046 12.813846 15.679089 9.464168 11.197440 10 C 3.789024 2.866689 5.650183 1.405675 2.456113 11 C 2.830615 3.122486 6.343441 2.384346 3.809183 12 C 3.545668 2.882184 6.362574 2.397776 1.444774 13 C 4.969493 2.361838 4.123801 2.411106 2.823411 14 C 3.953868 4.150712 6.362453 2.802367 4.992895 15 C 1.743992 4.155949 7.803420 2.978863 4.287858 16 C 5.207843 1.352592 3.580129 3.719357 3.281401 17 C 6.196311 3.606545 3.604776 2.741572 3.628417 18 C 2.534032 6.246711 9.919045 4.310996 5.655770 19 C 6.517454 2.334446 2.339707 4.849884 4.315243 20 C 7.349438 4.101414 2.349807 4.126778 4.587620 21 C 5.786437 3.392389 5.781460 4.212262 1.339309 22 C 1.710950 5.991563 10.102469 5.032079 5.786957 23 C 7.459577 3.584201 1.339588 4.976852 4.849605 24 C 3.972343 7.619383 11.063313 5.107035 6.651829 25 C 6.974184 4.992096 6.161871 4.057722 2.083613 26 C 4.695260 8.698730 12.363666 6.455017 7.739531 27 C 4.961881 8.047965 10.992281 4.852490 6.805761 28 C 6.066075 9.969945 13.456659 7.379935 8.786930 29 C 6.276551 9.405615 12.202981 6.021959 7.973687 30 C 6.749780 10.292077 13.387877 7.197627 8.895568 31 C 8.172931 11.679884 14.639782 8.425314 10.148562 32 H 2.789926 2.396237 6.055689 3.295273 4.034598 33 H 3.242064 3.870872 7.397707 2.523175 2.072586 34 H 3.183096 2.295496 6.430667 3.338913 2.055196 35 H 4.383779 4.981978 6.918678 2.504769 5.178040 36 H 4.821763 3.974757 5.431155 3.084275 5.112392 37 H 3.909428 4.677931 7.044336 3.827532 5.900461 38 H 5.133317 4.527328 6.308466 0.971594 2.521833 39 H 6.389703 4.478577 4.486996 2.327943 3.896576 40 H 6.934935 2.574046 2.602669 5.817251 4.982000 41 H 8.297134 5.180765 2.588447 4.749429 5.413332 42 H 5.647113 2.981003 5.845790 4.862693 2.124070 43 H 2.443400 6.794581 11.059111 6.061480 6.582283 44 H 7.928069 5.985912 6.572180 4.656736 3.121146 45 H 4.425356 8.665447 12.604225 6.935219 7.928531 46 H 4.888329 7.435098 10.071069 3.955020 6.192958 47 H 6.764524 10.821437 14.447257 8.406770 9.666789 48 H 7.096620 9.885345 12.317133 6.198053 8.322924 6 7 8 9 10 6 N 0.000000 7 N 5.196865 0.000000 8 N 7.020203 2.251859 0.000000 9 N 7.587845 10.899694 12.985541 0.000000 10 C 3.202601 2.956068 4.401448 10.332776 0.000000 11 C 2.478809 4.453127 5.824374 10.006183 1.553662 12 C 3.569059 2.419770 3.593870 10.412215 1.543441 13 C 4.633877 3.283400 4.146988 11.750760 1.526396 14 C 2.979974 5.376268 6.881326 10.008123 2.538849 15 C 1.294650 4.923412 6.453339 8.843723 2.525640 16 C 5.502632 4.073994 4.242207 12.867457 2.558222 17 C 5.432867 3.604957 4.521752 12.105143 2.540123 18 C 1.375530 6.057565 7.807869 6.845226 4.386987 19 C 6.824591 4.961406 4.703405 14.151168 3.846314 20 C 6.767746 4.572155 4.958269 13.449884 3.829258 21 C 6.074591 2.197277 1.320427 12.458041 3.520223 22 C 2.308910 6.449986 7.897879 7.754129 4.738854 23 C 7.344029 5.144942 5.023205 14.389960 4.310597 24 C 2.447435 6.825147 8.736440 5.378926 5.500110 25 C 6.502238 1.320401 1.351911 12.047871 4.057654 26 C 3.733357 7.962948 9.781445 4.820109 6.772085 27 C 2.818190 6.717551 8.812259 4.821393 5.579942 28 C 4.863639 8.856540 10.763702 3.501653 7.873685 29 C 4.199518 7.751308 9.887936 3.502530 6.870916 30 C 5.054202 8.765533 10.816603 2.586377 7.920893 31 C 6.446895 9.916318 11.992715 1.159385 9.239876 32 H 3.318490 4.918599 5.905955 10.903432 2.133194 33 H 3.005810 2.714008 4.196859 9.441211 2.149738 34 H 3.967081 3.295058 3.911307 11.014221 2.193988 35 H 2.723922 5.314269 7.082715 9.199352 2.808059 36 H 4.011819 5.450738 6.766604 10.952966 2.749577 37 H 3.221165 6.383581 7.831426 10.052933 3.485284 38 H 3.783599 2.023947 4.125057 9.695249 1.926940 39 H 5.189708 3.555158 4.896755 11.385660 2.706320 40 H 7.566463 5.763431 5.183455 15.002330 4.704788 41 H 7.498226 5.181100 5.599351 13.839547 4.699082 42 H 6.377464 3.221550 2.147887 13.017109 3.914290 43 H 3.348119 7.279135 8.621777 7.725361 5.746820 44 H 7.233311 2.096517 2.143750 12.294028 4.891554 45 H 4.093858 8.312160 9.965538 5.620251 7.048638 46 H 2.435371 6.021682 8.175225 5.638785 4.817237 47 H 5.827336 9.777651 11.616665 3.482229 8.843057 48 H 4.826260 7.940472 10.142252 3.483926 7.210557 11 12 13 14 15 11 C 0.000000 12 C 2.538347 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889887 3.056807 0.000000 15 C 1.499975 2.873244 3.846981 2.481472 0.000000 16 C 3.167489 3.064724 1.389846 3.846017 4.482389 17 C 3.535974 3.650487 1.392163 3.571552 4.870060 18 C 3.659461 4.392086 5.858620 4.258254 2.213720 19 C 4.437394 4.369080 2.443070 4.857141 5.814402 20 C 4.710031 4.805344 2.431540 4.633010 6.124468 21 C 4.792806 2.523592 3.431270 5.994668 5.373545 22 C 3.902226 4.469665 6.135494 4.769058 2.429543 23 C 5.049240 5.067671 2.784220 5.160264 6.495628 24 C 4.918049 5.531484 6.989415 5.287771 3.573274 25 C 5.581919 3.463283 3.999575 6.491102 6.155238 26 C 6.147017 6.637393 8.274608 6.576701 4.716041 27 C 5.189021 5.829532 7.006393 5.292737 4.106066 28 C 7.332579 7.778730 9.374325 7.634702 5.959441 29 C 6.546996 7.099507 8.271464 6.555924 5.487784 30 C 7.508751 7.985189 9.377558 7.629893 6.286343 31 C 8.880339 9.313588 10.674621 8.927711 7.694920 32 H 1.090598 2.804999 2.629297 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165100 2.622151 34 H 2.715318 1.085590 2.893386 4.194099 3.009551 35 H 2.152047 4.156547 3.521503 1.086941 2.716862 36 H 2.163905 4.222397 2.681856 1.088718 3.431826 37 H 2.157940 4.687452 3.995978 1.088480 2.727681 38 H 3.217064 2.425613 2.680733 3.752819 3.734853 39 H 3.713645 3.897887 2.124422 3.553955 4.883446 40 H 5.155272 5.039737 3.415726 5.649841 6.464269 41 H 5.584773 5.718852 3.413953 5.321947 6.973249 42 H 4.943224 2.859523 3.755264 6.230437 5.512328 43 H 4.933971 5.326184 7.128825 5.814196 3.485580 44 H 6.436500 4.442905 4.781820 7.211748 7.010095 45 H 6.334667 6.778330 8.536367 6.903467 4.844097 46 H 4.532831 5.264222 6.169605 4.508848 3.696784 47 H 8.270929 8.662817 10.352204 8.616736 6.853835 48 H 7.006267 7.557927 8.525002 6.865064 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615364 6.742379 0.000000 19 C 1.380260 2.780152 7.969869 0.000000 20 C 2.748972 1.388059 8.079896 2.420648 0.000000 21 C 3.407108 4.184612 6.827410 4.135684 4.806612 22 C 6.628384 7.217785 1.368491 7.981918 8.490687 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882761 7.712197 1.466539 9.226651 9.080717 25 C 4.524142 4.141767 7.339656 5.119407 4.773092 26 C 9.087945 9.062176 2.503222 10.448880 10.429421 27 C 8.080593 7.490809 2.473506 9.369319 8.856304 28 C 10.278246 10.049340 3.768726 11.629357 11.426804 29 C 9.395695 8.652378 3.749719 10.665828 10.004928 30 C 10.421167 9.870804 4.258878 11.732893 11.239276 31 C 11.763399 11.084560 5.685850 13.059109 12.440951 32 H 2.761759 3.825375 4.306044 3.978370 4.790928 33 H 4.117378 4.453928 3.620376 5.440109 5.704639 34 H 2.948041 4.201847 4.640071 4.234937 5.203988 35 H 4.565110 3.785444 4.040206 5.581769 4.945751 36 H 3.392045 2.932268 5.317090 4.167116 3.785121 37 H 4.566473 4.565653 4.302541 5.519627 5.515042 38 H 3.951702 2.849634 4.889370 4.998413 4.158074 39 H 3.342594 1.079652 6.516064 3.859752 2.143161 40 H 2.146629 3.858968 8.634291 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347079 4.695083 7.056057 4.011920 5.209945 43 H 7.540480 8.249451 2.209884 8.885541 9.510649 44 H 5.392253 4.655814 8.078519 5.858954 5.169131 45 H 9.207793 9.451656 2.733430 10.575122 10.796493 46 H 7.322506 6.538635 2.658010 8.563289 7.889363 47 H 11.205107 11.073960 4.641720 12.566687 12.451511 48 H 9.735438 8.736717 4.614400 10.947481 10.051546 21 22 23 24 25 21 C 0.000000 22 C 6.789134 0.000000 23 C 4.762121 8.798593 0.000000 24 C 7.882189 2.532676 9.735012 0.000000 25 C 2.086167 7.653713 5.206243 8.108675 0.000000 26 C 8.907649 3.020791 11.032397 1.398810 9.207554 27 C 8.111452 3.764150 9.684022 1.398536 7.999529 28 C 9.985933 4.400317 12.127092 2.417286 10.082397 29 C 9.280274 4.943581 10.909289 2.417777 8.988130 30 C 10.159211 5.203886 12.076001 2.792550 9.986313 31 C 11.412247 6.607490 13.340244 4.219541 11.096466 32 H 4.768283 4.222754 4.825171 5.677406 5.909049 33 H 3.240015 3.777753 6.089209 4.646044 3.879410 34 H 2.643091 4.398638 5.188979 5.923291 4.126215 35 H 6.313831 4.841991 5.709869 4.819757 6.491903 36 H 5.974157 5.788541 4.302605 6.341011 6.424102 37 H 6.864560 4.693782 5.912124 5.331255 7.509909 38 H 3.744711 5.588009 5.046293 5.588222 3.223238 39 H 4.671430 7.182138 3.363702 7.315515 4.221536 40 H 4.585879 8.498535 2.156133 9.954774 5.815700 41 H 5.639094 9.353120 2.136565 9.739185 5.283316 42 H 1.077135 6.816048 4.893474 8.224440 3.142609 43 H 7.505032 1.076257 9.765651 2.938770 8.437298 44 H 3.126887 8.501794 5.732294 8.719264 1.077002 45 H 9.007691 2.723256 11.278554 2.156182 9.526656 46 H 7.524530 4.024157 8.780410 2.138874 7.309326 47 H 10.823525 5.059515 13.114786 3.397059 10.978035 48 H 9.645229 5.881633 11.057951 3.397750 9.138214 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382063 2.420893 0.000000 30 C 2.405012 2.404678 1.398819 1.397614 0.000000 31 C 3.709099 3.709826 2.447075 2.447310 1.426992 32 H 6.799707 6.115558 8.060042 7.489739 8.366107 33 H 5.697480 4.984033 6.802420 6.215219 7.030163 34 H 6.919429 6.431159 8.153793 7.742760 8.521768 35 H 6.168257 4.571806 7.093149 5.752144 6.919121 36 H 7.648412 6.265839 8.688126 7.493906 8.624616 37 H 6.513106 5.466413 7.587192 6.705935 7.675129 38 H 6.888450 5.279108 7.750004 6.355823 7.521714 39 H 8.694036 6.916198 9.573261 7.985585 9.262331 40 H 11.120169 10.203253 12.349181 11.527115 12.540345 41 H 11.113089 9.382156 12.035775 10.451001 11.738709 42 H 9.184584 8.609198 10.342337 9.833536 10.642219 43 H 2.912384 4.307188 4.245363 5.305693 5.284009 44 H 9.821014 8.469839 10.594108 9.349882 10.381428 45 H 1.080751 3.393687 2.125839 3.862989 3.379159 46 H 3.382622 1.079685 3.861644 2.141849 3.387870 47 H 2.140646 3.862302 1.080259 3.398826 2.151381 48 H 3.862668 2.141809 3.398982 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347376 3.321932 0.000000 34 H 9.890922 2.564461 1.773120 0.000000 35 H 8.154597 3.051489 4.236468 4.682863 0.000000 36 H 9.893369 2.504638 4.716476 4.516016 1.771004 37 H 8.972781 2.479602 4.892104 4.822744 1.768409 38 H 8.692909 4.021730 2.539363 3.480366 3.449257 39 H 10.407866 4.271530 4.487460 4.651995 3.446744 40 H 13.893061 4.515340 6.118425 4.701977 6.465991 41 H 12.875876 5.759303 6.552778 6.205853 5.491417 42 H 11.941586 4.685891 3.632949 2.541505 6.705543 43 H 6.617417 5.156684 4.593976 5.158958 5.900066 44 H 11.403708 6.843407 4.766237 5.174156 7.101240 45 H 4.570840 6.836187 5.865070 6.895718 6.652761 46 H 4.586158 5.541067 4.534851 5.966270 3.686437 47 H 2.666695 8.938639 7.669727 8.971531 8.119365 48 H 2.667234 8.011648 6.727858 8.300373 5.950398 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930602 4.789795 0.000000 39 H 3.049326 4.601036 2.388795 0.000000 40 H 4.991488 6.190307 5.969467 4.938538 0.000000 41 H 4.431840 6.197456 4.713947 2.494737 4.285381 42 H 6.209080 6.989462 4.556532 5.338220 4.226682 43 H 6.830710 5.667178 6.563038 8.233774 9.336170 44 H 7.100962 8.264488 3.740772 4.579057 6.583805 45 H 7.983012 6.760831 7.385046 9.195133 11.159214 46 H 5.409530 4.816185 4.412923 5.909699 9.447300 47 H 9.682682 8.515714 8.761913 10.623768 13.249888 48 H 7.714819 7.085969 6.473685 7.966013 11.864683 41 42 43 44 45 41 H 0.000000 42 H 6.128489 0.000000 43 H 10.391955 7.462596 0.000000 44 H 5.479789 4.155135 9.288958 0.000000 45 H 11.553215 9.164785 2.250795 10.217555 0.000000 46 H 8.368586 8.082315 4.773559 7.752180 4.281213 47 H 13.082183 11.134965 4.694808 11.497486 2.449594 48 H 10.391719 10.284493 6.323472 9.390676 4.943331 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897517 0.0621769 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1216847914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0818622231 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000004 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1610 986. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1328 227. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 5 cycles NFock= 5 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 0.000000722 -0.000003502 -0.000002070 2 9 0.000000527 -0.000003635 -0.000001002 3 9 0.000000104 -0.000000266 -0.000000847 4 8 -0.000000141 0.000001261 0.000000602 5 7 -0.000000971 -0.000001844 0.000003229 6 7 0.000000171 0.000000081 -0.000001392 7 7 -0.000000717 0.000000071 0.000004125 8 7 -0.000001404 -0.000002758 0.000005101 9 7 -0.000000327 0.000005285 0.000000688 10 6 -0.000000041 -0.000000489 -0.000000032 11 6 0.000000530 -0.000000632 -0.000002005 12 6 -0.000000307 -0.000002221 0.000001169 13 6 0.000000077 -0.000000396 -0.000000123 14 6 0.000000767 0.000001166 -0.000003193 15 6 0.000000453 -0.000000955 -0.000001888 16 6 0.000000381 -0.000001897 -0.000000862 17 6 -0.000000043 0.000001344 0.000000056 18 6 0.000000504 -0.000000631 -0.000001372 19 6 0.000000140 -0.000002006 -0.000001006 20 6 -0.000000026 0.000001431 -0.000000184 21 6 -0.000000638 -0.000002769 0.000003683 22 6 0.000000354 -0.000002371 -0.000001562 23 6 0.000000271 -0.000000295 -0.000000394 24 6 0.000000124 0.000000651 -0.000000990 25 6 -0.000001204 -0.000000655 0.000005332 26 6 0.000000249 0.000000024 -0.000000935 27 6 0.000000015 0.000002534 -0.000000288 28 6 0.000000170 0.000001279 -0.000000810 29 6 0.000000124 0.000003784 0.000000082 30 6 -0.000000046 0.000003042 -0.000000055 31 6 -0.000000605 0.000004350 0.000000581 32 1 0.000000682 -0.000001918 -0.000002538 33 1 -0.000000332 -0.000001703 0.000001639 34 1 -0.000000066 -0.000003250 0.000000832 35 1 0.000000531 0.000002258 -0.000002658 36 1 0.000000721 0.000001324 -0.000003413 37 1 0.000001102 0.000000724 -0.000004623 38 1 -0.000000469 0.000001576 0.000001926 39 1 -0.000000201 0.000002610 0.000000357 40 1 0.000000475 -0.000003265 -0.000001261 41 1 -0.000000124 0.000002698 0.000000051 42 1 -0.000000498 -0.000004408 0.000003048 43 1 0.000000534 -0.000003429 -0.000001600 44 1 -0.000001580 0.000000349 0.000006381 45 1 0.000000359 -0.000001472 -0.000001229 46 1 -0.000000085 0.000003057 -0.000000421 47 1 0.000000044 0.000000657 -0.000000539 48 1 -0.000000305 0.000005209 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006381 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 0.000000429 RMS 0.000000089 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 1.05D-11 DEPred=-5.27D-11 R=-1.98D-01 Trust test=-1.98D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.09666532D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55861 0.44139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 -0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53145 0.00000 0.00000 0.00000 0.00000 2.53145 R5 2.65634 0.00000 -0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 -0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49525 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 -0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 -0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 -0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 -0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 -0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 -0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 -0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 -0.00000 0.00000 2.77136 R34 2.61417 -0.00000 -0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 -0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 -0.00000 0.00000 2.61188 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 -0.00000 0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 -0.00000 0.00000 2.64337 R41 2.64285 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 -0.00000 0.00000 -0.00000 2.04031 R47 2.64339 -0.00000 -0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 -0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 -0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 -0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 -0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 -0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 -0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 -0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 -0.00000 0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 -0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 -0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92978 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 0.00000 1.91147 A14 1.93124 -0.00000 -0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 -0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 -0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 -0.00000 0.00000 -0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 -0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 -0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 -0.00000 0.00000 -0.00000 0.00000 1.88989 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 -0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 -0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 0.00000 0.00000 -0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 0.00000 -0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 -0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 0.00000 -0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 -0.00000 -0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 -0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 -0.00000 0.00000 2.05878 A44 2.09523 0.00000 -0.00000 0.00000 0.00000 2.09523 A45 1.99985 -0.00000 -0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 -0.00000 0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 -0.00000 -0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 0.00000 -0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 -0.00000 -0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 -0.00000 -0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 0.00000 0.00000 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-3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 -0.00000 0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 -0.00000 0.00000 -0.00172 D121 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 -0.00000 0.00000 -0.00000 3.14078 D123 -3.14156 0.00000 -0.00000 0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 -0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.975769D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573177 2.602393 2 9 0 -3.555965 -0.942254 1.735048 3 9 0 -6.925343 -0.954853 -1.503797 4 8 0 -0.782271 0.312671 -1.216039 5 7 0 -2.180271 1.986194 0.808034 6 7 0 1.562382 -1.045280 0.237844 7 7 0 -1.971432 2.726863 -0.301246 8 7 0 -3.793161 3.458436 0.801920 9 7 0 8.655569 0.780435 -1.744294 10 6 0 -1.502347 -0.185906 -0.116570 11 6 0 -0.864623 -1.548214 0.272393 12 6 0 -1.373795 0.812791 1.053169 13 6 0 -2.968284 -0.396086 -0.486350 14 6 0 -0.773473 -2.475661 -0.936034 15 6 0 0.490709 -1.367171 0.889013 16 6 0 -3.929218 -0.766694 0.446884 17 6 0 -3.407850 -0.222486 -1.795840 18 6 0 2.654873 -0.936547 1.066533 19 6 0 -5.260995 -0.960853 0.140630 20 6 0 -4.735427 -0.407300 -2.156519 21 6 0 -3.275403 2.425749 1.441459 22 6 0 2.395060 -1.185984 2.386777 23 6 0 -5.638979 -0.773568 -1.176841 24 6 0 3.951075 -0.572954 0.484815 25 6 0 -2.963668 3.596881 -0.256588 26 6 0 5.120255 -0.544705 1.252206 27 6 0 4.025831 -0.245069 -0.872686 28 6 0 6.330430 -0.196283 0.684969 29 6 0 5.231497 0.104052 -1.451117 30 6 0 6.392593 0.130822 -0.673645 31 6 0 7.641059 0.489401 -1.264456 32 1 0 -1.520559 -1.988216 1.024424 33 1 0 -0.330045 1.111105 1.134367 34 1 0 -1.696948 0.379139 1.994458 35 1 0 -0.096416 -2.052520 -1.673588 36 1 0 -1.753605 -2.609449 -1.390730 37 1 0 -0.395710 -3.450316 -0.632503 38 1 0 -1.018349 1.250850 -1.305930 39 1 0 -2.679193 0.058488 -2.541334 40 1 0 -5.972368 -1.243635 0.900850 41 1 0 -5.069649 -0.271760 -3.174079 42 1 0 -3.644156 1.973917 2.347047 43 1 0 3.069484 -1.163977 3.225227 44 1 0 -3.084409 4.355384 -1.011590 45 1 0 5.089831 -0.802553 2.301306 46 1 0 3.122171 -0.267587 -1.463120 47 1 0 7.229054 -0.178229 1.284226 48 1 0 5.281133 0.356924 -2.500311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430258 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523470 4.239945 6.279073 0.000000 5 N 4.942819 3.365664 6.042353 2.975224 0.000000 6 N 2.557727 5.333828 8.665043 3.074932 4.849990 7 N 5.855503 4.485494 6.288275 2.842407 1.350076 8 N 7.009357 4.504782 5.882518 4.799319 2.183792 9 N 9.330047 12.813861 15.679090 9.464178 11.197484 10 C 3.789015 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122478 6.343441 2.384346 3.809184 12 C 3.545653 2.882188 6.362573 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411107 2.823412 14 C 3.953875 4.150696 6.362445 2.802369 4.992895 15 C 1.743993 4.155948 7.803421 2.978857 4.287861 16 C 5.207842 1.352592 3.580129 3.719357 3.281408 17 C 6.196309 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246716 9.919046 4.310991 5.655781 19 C 6.517455 2.334446 2.339707 4.849885 4.315249 20 C 7.349438 4.101414 2.349807 4.126779 4.587615 21 C 5.786428 3.392396 5.781441 4.212256 1.339309 22 C 1.710950 5.991566 10.102470 5.032066 5.786951 23 C 7.459578 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619391 11.063313 5.107034 6.651851 25 C 6.974165 4.992111 6.161874 4.057719 2.083613 26 C 4.695260 8.698734 12.363665 6.455009 7.739536 27 C 4.961882 8.047979 10.992284 4.852505 6.805811 28 C 6.066075 9.969952 13.456658 7.379931 8.786944 29 C 6.276552 9.405631 12.202984 6.021976 7.973740 30 C 6.749781 10.292090 13.387877 7.197634 8.895605 31 C 8.172932 11.679898 14.639782 8.425323 10.148603 32 H 2.789928 2.396227 6.055693 3.295273 4.034598 33 H 3.242041 3.870873 7.397705 2.523176 2.072586 34 H 3.183088 2.295499 6.430664 3.338914 2.055196 35 H 4.383785 4.981964 6.918666 2.504770 5.178041 36 H 4.821769 3.974737 5.431145 3.084281 5.112391 37 H 3.909441 4.677915 7.044331 3.827533 5.900462 38 H 5.133295 4.527334 6.308475 0.971594 2.521832 39 H 6.389700 4.478577 4.486996 2.327945 3.896567 40 H 6.934936 2.574047 2.602669 5.817251 4.982008 41 H 8.297134 5.180765 2.588447 4.749430 5.413324 42 H 5.647111 2.981002 5.845758 4.862686 2.124070 43 H 2.443400 6.794584 11.059112 6.061465 6.582274 44 H 7.928049 5.985929 6.572188 4.656734 3.121146 45 H 4.425355 8.665447 12.604222 6.935202 7.928516 46 H 4.888331 7.435117 10.071074 3.955050 6.193026 47 H 6.764523 10.821442 14.447255 8.406761 9.666793 48 H 7.096621 9.885365 12.317137 6.198079 8.322994 6 7 8 9 10 6 N 0.000000 7 N 5.196877 0.000000 8 N 7.020220 2.251859 0.000000 9 N 7.587845 10.899730 12.985598 0.000000 10 C 3.202608 2.956074 4.401441 10.332790 0.000000 11 C 2.478809 4.453131 5.824369 10.006183 1.553662 12 C 3.569078 2.419770 3.593870 10.412251 1.543442 13 C 4.633881 3.283411 4.146975 11.750769 1.526396 14 C 2.979967 5.376274 6.881316 10.008111 2.538849 15 C 1.294650 4.923411 6.453341 8.843723 2.525640 16 C 5.502634 4.074011 4.242203 12.867468 2.558222 17 C 5.432869 3.604964 4.521726 12.105146 2.540123 18 C 1.375530 6.057566 7.807884 6.845226 4.386989 19 C 6.824592 4.961424 4.703398 14.151175 3.846314 20 C 6.767747 4.572164 4.958240 13.449885 3.829258 21 C 6.074611 2.197278 1.320427 12.458096 3.520217 22 C 2.308910 6.449969 7.897879 7.754129 4.738848 23 C 7.344029 5.144957 5.023186 14.389962 4.310597 24 C 2.447435 6.825158 8.736467 5.378926 5.500116 25 C 6.502250 1.320400 1.351911 12.047917 4.057653 26 C 3.733358 7.962939 9.781456 4.820109 6.772085 27 C 2.818189 6.717596 8.812315 4.821393 5.579961 28 C 4.863640 8.856541 10.763724 3.501652 7.873688 29 C 4.199518 7.751357 9.887999 3.502529 6.870935 30 C 5.054202 8.765560 10.816649 2.586377 7.920904 31 C 6.446896 9.916350 11.992768 1.159385 9.239889 32 H 3.318489 4.918603 5.905950 10.903431 2.133194 33 H 3.005833 2.714003 4.196863 9.441254 2.149738 34 H 3.967102 3.295058 3.911308 11.014259 2.193988 35 H 2.723916 5.314274 7.082704 9.199341 2.808058 36 H 4.011815 5.450748 6.766589 10.952955 2.749577 37 H 3.221153 6.383586 7.831417 10.052909 3.485283 38 H 3.783600 2.023950 4.125051 9.695263 1.926941 39 H 5.189710 3.555158 4.896725 11.385662 2.706321 40 H 7.566464 5.763452 5.183454 15.002339 4.704787 41 H 7.498226 5.181106 5.599317 13.839545 4.699082 42 H 6.377486 3.221550 2.147887 13.017169 3.914281 43 H 3.348119 7.279113 8.621776 7.725362 5.746814 44 H 7.233320 2.096517 2.143750 12.294071 4.891554 45 H 4.093860 8.312130 9.965528 5.620250 7.048631 46 H 2.435370 6.021751 8.175297 5.638785 4.817265 47 H 5.827337 9.777639 11.616677 3.482228 8.843056 48 H 4.826259 7.940542 10.142333 3.483926 7.210582 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873248 3.846981 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846005 4.482389 17 C 3.535978 3.650483 1.392163 3.571555 4.870061 18 C 3.659461 4.392098 5.858621 4.258251 2.213720 19 C 4.437391 4.369081 2.443070 4.857129 5.814402 20 C 4.710034 4.805340 2.431540 4.633010 6.124469 21 C 4.792802 2.523592 3.431256 5.994659 5.373550 22 C 3.902226 4.469662 6.135492 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160257 6.495629 24 C 4.918049 5.531506 6.989419 5.287765 3.573274 25 C 5.581919 3.463282 3.999575 6.491099 6.155237 26 C 6.147018 6.637401 8.274607 6.576703 4.716042 27 C 5.189021 5.829575 7.006405 5.292719 4.106066 28 C 7.332580 7.778745 9.374326 7.634701 5.959442 29 C 6.546996 7.099552 8.271477 6.555906 5.487784 30 C 7.508751 7.985221 9.377565 7.629883 6.286343 31 C 8.880339 9.313622 10.674629 8.927699 7.694920 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165102 2.622154 34 H 2.715320 1.085590 2.893385 4.194100 3.009560 35 H 2.152047 4.156550 3.521495 1.086941 2.716863 36 H 2.163905 4.222396 2.681851 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425611 2.680738 3.752822 3.734845 39 H 3.713652 3.897883 2.124422 3.553965 4.883447 40 H 5.155267 5.039738 3.415726 5.649826 6.464268 41 H 5.584778 5.718848 3.413953 5.321950 6.973251 42 H 4.943218 2.859524 3.755244 6.230424 5.512336 43 H 4.933971 5.326178 7.128822 5.814201 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010092 45 H 6.334669 6.778322 8.536362 6.903478 4.844099 46 H 4.532830 5.264280 6.169622 4.508820 3.696783 47 H 8.270930 8.662823 10.352203 8.616739 6.853836 48 H 7.006266 7.557983 8.525019 6.865039 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615367 6.742379 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407102 4.184589 6.827429 4.135674 4.806587 22 C 6.628385 7.217782 1.368491 7.981920 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882766 7.712197 1.466539 9.226655 9.080716 25 C 4.524152 4.141758 7.339662 5.119417 4.773085 26 C 9.087947 9.062173 2.503222 10.448882 10.429418 27 C 8.080604 7.490816 2.473507 9.369327 8.856308 28 C 10.278250 10.049338 3.768726 11.629360 11.426801 29 C 9.395707 8.652385 3.749720 10.665837 10.004932 30 C 10.421176 9.870807 4.258878 11.732899 11.239276 31 C 11.763408 11.084563 5.685850 13.059116 12.440951 32 H 2.761758 3.825382 4.306044 3.978370 4.790936 33 H 4.117379 4.453926 3.620390 5.440109 5.704636 34 H 2.948041 4.201844 4.640089 4.234936 5.203984 35 H 4.565098 3.785440 4.040205 5.581756 4.945745 36 H 3.392029 2.932274 5.317088 4.167099 3.785123 37 H 4.566463 4.565657 4.302535 5.519616 5.515045 38 H 3.951709 2.849639 4.889361 4.998421 4.158081 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634294 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347063 4.695054 7.056082 4.011897 5.209911 43 H 7.540481 8.249446 2.209884 8.885543 9.510646 44 H 5.392266 4.655808 8.078520 5.858968 5.169128 45 H 9.207792 9.451649 2.733430 10.575121 10.796487 46 H 7.322521 6.538647 2.658011 8.563300 7.889371 47 H 11.205109 11.073955 4.641720 12.566688 12.451506 48 H 9.735453 8.736728 4.614400 10.947492 10.051553 21 22 23 24 25 21 C 0.000000 22 C 6.789138 0.000000 23 C 4.762101 8.798593 0.000000 24 C 7.882219 2.532677 9.735013 0.000000 25 C 2.086167 7.653702 5.206245 8.108691 0.000000 26 C 8.907665 3.020791 11.032396 1.398810 9.207552 27 C 8.111507 3.764151 9.684027 1.398536 7.999579 28 C 9.985958 4.400317 12.127091 2.417286 10.082405 29 C 9.280336 4.943582 10.909294 2.417778 8.988186 30 C 10.159257 5.203886 12.076003 2.792551 9.986347 31 C 11.412299 6.607490 13.340247 4.219541 11.096507 32 H 4.768278 4.222755 4.825175 5.677405 5.909049 33 H 3.240020 3.777744 6.089208 4.646070 3.879408 34 H 2.643093 4.398643 5.188976 5.923316 4.126215 35 H 6.313823 4.841994 5.709858 4.819752 6.491899 36 H 5.974142 5.788544 4.302596 6.341006 6.424100 37 H 6.864553 4.693788 5.912119 5.331243 7.509907 38 H 3.744706 5.587988 5.046301 5.588220 3.223236 39 H 4.671405 7.182133 3.363702 7.315514 4.221519 40 H 4.585875 8.498538 2.156133 9.954779 5.815714 41 H 5.639065 9.353118 2.136565 9.739183 5.283303 42 H 1.077135 6.816061 4.893442 8.224476 3.142609 43 H 7.505035 1.076257 9.765652 2.938771 8.437282 44 H 3.126886 8.501779 5.732302 8.719276 1.077002 45 H 9.007687 2.723255 11.278551 2.156183 9.526631 46 H 7.524599 4.024159 8.780417 2.138874 7.309397 47 H 10.823541 5.059514 13.114784 3.397059 10.978030 48 H 9.645305 5.881634 11.057958 3.397750 9.138291 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115556 8.060042 7.489737 8.366107 33 H 5.697488 4.984087 6.802437 6.215275 7.030201 34 H 6.919443 6.431201 8.153813 7.742804 8.521802 35 H 6.168260 4.571788 7.093149 5.752126 6.919112 36 H 7.648414 6.265824 8.688125 7.493890 8.624607 37 H 6.513107 5.466380 7.587187 6.705901 7.675109 38 H 6.888435 5.279131 7.749995 6.355848 7.521722 39 H 8.694031 6.916204 9.573256 7.985591 9.262332 40 H 11.120172 10.203261 12.349185 11.527124 12.540352 41 H 11.113084 9.382157 12.035769 10.451002 11.738707 42 H 9.184609 8.609255 10.342371 9.833599 10.642270 43 H 2.912383 4.307190 4.245363 5.305695 5.284010 44 H 9.821005 8.469886 10.594110 9.349936 10.381459 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347417 3.321928 0.000000 34 H 9.890959 2.564459 1.773120 0.000000 35 H 8.154586 3.051489 4.236475 4.682865 0.000000 36 H 9.893358 2.504638 4.716478 4.516012 1.771004 37 H 8.972758 2.479602 4.892106 4.822745 1.768409 38 H 8.692921 4.021730 2.539358 3.480365 3.449259 39 H 10.407867 4.271540 4.487457 4.651992 3.446747 40 H 13.893069 4.515337 6.118426 4.701977 6.465975 41 H 12.875874 5.759313 6.552775 6.205848 5.491413 42 H 11.941643 4.685882 3.632956 2.541506 6.705532 43 H 6.617418 5.156685 4.593963 5.158961 5.900070 44 H 11.403746 6.843408 4.766235 5.174156 7.101237 45 H 4.570839 6.836190 5.865057 6.895718 6.652772 46 H 4.586158 5.541064 4.534924 5.966324 3.686406 47 H 2.666694 8.938640 7.669734 8.971544 8.119369 48 H 2.667234 8.011645 6.727927 8.300426 5.950372 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930611 4.789796 0.000000 39 H 3.049342 4.601047 2.388798 0.000000 40 H 4.991467 6.190293 5.969476 4.938538 0.000000 41 H 4.431847 6.197462 4.713953 2.494736 4.285381 42 H 6.209058 6.989451 4.556526 5.338192 4.226665 43 H 6.830713 5.667186 6.563014 8.233768 9.336174 44 H 7.100963 8.264488 3.740771 4.579043 6.583824 45 H 7.983022 6.760846 7.385018 9.195123 11.159215 46 H 5.409506 4.816137 4.412966 5.909712 9.447310 47 H 9.682685 8.515716 8.761896 10.623761 13.249890 48 H 7.714796 7.085924 6.473726 7.966024 11.864694 41 42 43 44 45 41 H 0.000000 42 H 6.128452 0.000000 43 H 10.391951 7.462610 0.000000 44 H 5.479781 4.155135 9.288937 0.000000 45 H 11.553208 9.164792 2.250791 10.217524 0.000000 46 H 8.368591 8.082382 4.773562 7.752250 4.281213 47 H 13.082176 11.134991 4.694807 11.497475 2.449593 48 H 10.391722 10.284568 6.323474 9.390754 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1213519801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0815294005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000583 -0.000003367 -0.000002094 2 9 0.000000358 -0.000003598 -0.000001063 3 9 0.000000110 -0.000000260 -0.000000832 4 8 -0.000000227 0.000001438 0.000000615 5 7 -0.000000809 -0.000001873 0.000003275 6 7 0.000000265 0.000000174 -0.000001288 7 7 -0.000000894 -0.000000369 0.000003997 8 7 -0.000001026 -0.000002470 0.000005225 9 7 -0.000000474 0.000005327 0.000000768 10 6 -0.000000081 -0.000000406 -0.000000022 11 6 0.000000519 -0.000000657 -0.000001911 12 6 -0.000000240 -0.000001935 0.000001313 13 6 -0.000000032 -0.000000359 -0.000000216 14 6 0.000000736 0.000001046 -0.000003237 15 6 0.000000557 -0.000001070 -0.000001864 16 6 0.000000391 -0.000001904 -0.000000755 17 6 0.000000058 0.000001331 0.000000176 18 6 0.000000357 -0.000000545 -0.000001400 19 6 0.000000339 -0.000001970 -0.000000845 20 6 -0.000000001 0.000001410 -0.000000237 21 6 -0.000000684 -0.000003107 0.000003518 22 6 0.000000529 -0.000002533 -0.000001645 23 6 0.000000171 -0.000000284 -0.000000524 24 6 0.000000176 0.000000651 -0.000000888 25 6 -0.000001460 -0.000000495 0.000005317 26 6 0.000000178 -0.000000026 -0.000000934 27 6 -0.000000029 0.000002556 -0.000000367 28 6 0.000000039 0.000001133 -0.000000354 29 6 -0.000000281 0.000003776 -0.000000062 30 6 -0.000000209 0.000003062 -0.000000010 31 6 0.000000048 0.000004412 0.000000245 32 1 0.000000716 -0.000001930 -0.000002554 33 1 -0.000000337 -0.000001688 0.000001691 34 1 -0.000000044 -0.000003314 0.000000742 35 1 0.000000557 0.000002284 -0.000002698 36 1 0.000000769 0.000001331 -0.000003386 37 1 0.000001096 0.000000738 -0.000004634 38 1 -0.000000502 0.000001473 0.000001910 39 1 -0.000000197 0.000002613 0.000000353 40 1 0.000000433 -0.000003261 -0.000001251 41 1 -0.000000142 0.000002691 0.000000026 42 1 -0.000000536 -0.000004444 0.000003031 43 1 0.000000558 -0.000003448 -0.000001621 44 1 -0.000001550 0.000000356 0.000006355 45 1 0.000000375 -0.000001494 -0.000001263 46 1 -0.000000021 0.000003089 -0.000000401 47 1 0.000000134 0.000000648 -0.000000523 48 1 -0.000000275 0.000005268 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006355 RMS 0.000001918 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 0.000000043 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= -1.77D-11 DEPred=-2.98D-11 R= 5.96D-01 Trust test= 5.96D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.21663652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53145 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 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 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-8.783702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573204 2.602390 2 9 0 -3.555961 -0.942228 1.735056 3 9 0 -6.925351 -0.954845 -1.503775 4 8 0 -0.782272 0.312650 -1.216056 5 7 0 -2.180253 1.986195 0.808014 6 7 0 1.562378 -1.045283 0.237846 7 7 0 -1.971424 2.726851 -0.301276 8 7 0 -3.793130 3.458451 0.801909 9 7 0 8.655554 0.780485 -1.744276 10 6 0 -1.502345 -0.185915 -0.116579 11 6 0 -0.864627 -1.548224 0.272391 12 6 0 -1.373781 0.812789 1.053153 13 6 0 -2.968285 -0.396090 -0.486350 14 6 0 -0.773480 -2.475677 -0.936030 15 6 0 0.490706 -1.367183 0.889012 16 6 0 -3.929218 -0.766681 0.446892 17 6 0 -3.407854 -0.222504 -1.795840 18 6 0 2.654869 -0.936558 1.066535 19 6 0 -5.260997 -0.960834 0.140646 20 6 0 -4.735434 -0.407314 -2.156513 21 6 0 -3.275372 2.425765 1.441450 22 6 0 2.395058 -1.186009 2.386777 23 6 0 -5.638985 -0.773564 -1.176826 24 6 0 3.951069 -0.572954 0.484819 25 6 0 -2.963651 3.596879 -0.256612 26 6 0 5.120254 -0.544738 1.252203 27 6 0 4.025817 -0.245026 -0.872671 28 6 0 6.330427 -0.196304 0.684970 29 6 0 5.231482 0.104107 -1.451099 30 6 0 6.392583 0.130846 -0.673634 31 6 0 7.641047 0.489439 -1.264441 32 1 0 -1.520566 -1.988219 1.024424 33 1 0 -0.330029 1.111099 1.134341 34 1 0 -1.696930 0.379146 1.994446 35 1 0 -0.096419 -2.052543 -1.673585 36 1 0 -1.753612 -2.609462 -1.390728 37 1 0 -0.395722 -3.450333 -0.632493 38 1 0 -1.018350 1.250829 -1.305954 39 1 0 -2.679198 0.058456 -2.541341 40 1 0 -5.972369 -1.243602 0.900872 41 1 0 -5.069659 -0.271785 -3.174073 42 1 0 -3.644117 1.973945 2.347048 43 1 0 3.069482 -1.164007 3.225227 44 1 0 -3.084396 4.355375 -1.011620 45 1 0 5.089837 -0.802623 2.301295 46 1 0 3.122153 -0.267520 -1.463100 47 1 0 7.229056 -0.178275 1.284221 48 1 0 5.281112 0.357014 -2.500285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720030 4.673647 0.000000 4 O 4.523484 4.239944 6.279072 0.000000 5 N 4.942834 3.365655 6.042354 2.975225 0.000000 6 N 2.557727 5.333821 8.665043 3.074930 4.849973 7 N 5.855522 4.485481 6.288266 2.842406 1.350076 8 N 7.009368 4.504774 5.882531 4.799324 2.183792 9 N 9.330046 12.813844 15.679089 9.464167 11.197440 10 C 3.789023 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122482 6.343441 2.384346 3.809183 12 C 3.545667 2.882184 6.362574 2.397776 1.444774 13 C 4.969492 2.361837 4.123801 2.411106 2.823412 14 C 3.953868 4.150707 6.362452 2.802367 4.992895 15 C 1.743992 4.155946 7.803419 2.978863 4.287858 16 C 5.207842 1.352592 3.580129 3.719357 3.281403 17 C 6.196311 3.606545 3.604776 2.741572 3.628417 18 C 2.534032 6.246708 9.919045 4.310995 5.655769 19 C 6.517452 2.334446 2.339708 4.849884 4.315245 20 C 7.349438 4.101414 2.349807 4.126778 4.587620 21 C 5.786436 3.392390 5.781455 4.212261 1.339309 22 C 1.710950 5.991560 10.102468 5.032078 5.786955 23 C 7.459576 3.584201 1.339588 4.976852 4.849606 24 C 3.972343 7.619380 11.063312 5.107034 6.651828 25 C 6.974182 4.992100 6.161873 4.057722 2.083613 26 C 4.695260 8.698727 12.363665 6.455017 7.739531 27 C 4.961881 8.047962 10.992281 4.852488 6.805760 28 C 6.066075 9.969942 13.456659 7.379934 8.786929 29 C 6.276551 9.405612 12.202981 6.021957 7.973685 30 C 6.749780 10.292074 13.387876 7.197626 8.895568 31 C 8.172932 11.679882 14.639781 8.425313 10.148561 32 H 2.789926 2.396232 6.055689 3.295273 4.034598 33 H 3.242064 3.870871 7.397706 2.523175 2.072586 34 H 3.183095 2.295497 6.430667 3.338914 2.055196 35 H 4.383779 4.981974 6.918677 2.504769 5.178041 36 H 4.821763 3.974753 5.431154 3.084275 5.112392 37 H 3.909429 4.677926 7.044335 3.827532 5.900461 38 H 5.133314 4.527329 6.308470 0.971594 2.521834 39 H 6.389704 4.478577 4.486996 2.327944 3.896575 40 H 6.934932 2.574047 2.602669 5.817250 4.982002 41 H 8.297134 5.180765 2.588447 4.749430 5.413331 42 H 5.647113 2.981001 5.845780 4.862690 2.124069 43 H 2.443400 6.794578 11.059109 6.061478 6.582280 44 H 7.928068 5.985916 6.572183 4.656736 3.121146 45 H 4.425356 8.665445 12.604224 6.935218 7.928531 46 H 4.888329 7.435095 10.071069 3.955018 6.192956 47 H 6.764524 10.821435 14.447257 8.406769 9.666789 48 H 7.096620 9.885343 12.317132 6.198051 8.322923 6 7 8 9 10 6 N 0.000000 7 N 5.196865 0.000000 8 N 7.020203 2.251859 0.000000 9 N 7.587845 10.899691 12.985542 0.000000 10 C 3.202601 2.956071 4.401446 10.332775 0.000000 11 C 2.478809 4.453129 5.824372 10.006182 1.553662 12 C 3.569060 2.419770 3.593870 10.412215 1.543442 13 C 4.633877 3.283405 4.146984 11.750759 1.526396 14 C 2.979973 5.376271 6.881323 10.008123 2.538849 15 C 1.294650 4.923412 6.453339 8.843723 2.525640 16 C 5.502630 4.074000 4.242204 12.867456 2.558222 17 C 5.432868 3.604962 4.521744 12.105142 2.540123 18 C 1.375530 6.057562 7.807869 6.845226 4.386987 19 C 6.824590 4.961412 4.703402 14.151167 3.846314 20 C 6.767747 4.572160 4.958260 13.449884 3.829258 21 C 6.074592 2.197277 1.320427 12.458042 3.520221 22 C 2.308910 6.449982 7.897878 7.754129 4.738853 23 C 7.344028 5.144949 5.023199 14.389959 4.310597 24 C 2.447435 6.825144 8.736441 5.378926 5.500110 25 C 6.502238 1.320401 1.351911 12.047870 4.057654 26 C 3.733357 7.962945 9.781447 4.820109 6.772085 27 C 2.818190 6.717548 8.812258 4.821393 5.579942 28 C 4.863639 8.856537 10.763704 3.501653 7.873685 29 C 4.199519 7.751305 9.887936 3.502530 6.870915 30 C 5.054202 8.765529 10.816604 2.586377 7.920892 31 C 6.446895 9.916315 11.992716 1.159385 9.239876 32 H 3.318489 4.918601 5.905953 10.903432 2.133194 33 H 3.005810 2.714006 4.196861 9.441210 2.149738 34 H 3.967081 3.295058 3.911307 11.014221 2.193988 35 H 2.723922 5.314272 7.082712 9.199352 2.808059 36 H 4.011819 5.450742 6.766600 10.952966 2.749577 37 H 3.221165 6.383584 7.831423 10.052934 3.485284 38 H 3.783597 2.023949 4.125056 9.695245 1.926941 39 H 5.189710 3.555161 4.896747 11.385660 2.706321 40 H 7.566461 5.763438 5.183453 15.002329 4.704787 41 H 7.498227 5.181104 5.599342 13.839547 4.699082 42 H 6.377465 3.221550 2.147887 13.017112 3.914286 43 H 3.348119 7.279130 8.621777 7.725362 5.746819 44 H 7.233310 2.096517 2.143750 12.294025 4.891554 45 H 4.093858 8.312157 9.965541 5.620251 7.048638 46 H 2.435371 6.021680 8.175223 5.638785 4.817236 47 H 5.827336 9.777647 11.616668 3.482228 8.843057 48 H 4.826260 7.940469 10.142251 3.483926 7.210556 11 12 13 14 15 11 C 0.000000 12 C 2.538347 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889887 3.056806 0.000000 15 C 1.499975 2.873244 3.846981 2.481472 0.000000 16 C 3.167487 3.064725 1.389845 3.846014 4.482387 17 C 3.535975 3.650486 1.392163 3.571553 4.870061 18 C 3.659461 4.392085 5.858619 4.258254 2.213720 19 C 4.437392 4.369080 2.443070 4.857138 5.814401 20 C 4.710032 4.805343 2.431540 4.633011 6.124468 21 C 4.792804 2.523592 3.431266 5.994665 5.373545 22 C 3.902226 4.469663 6.135493 4.769058 2.429543 23 C 5.049240 5.067671 2.784220 5.160263 6.495628 24 C 4.918049 5.531484 6.989415 5.287772 3.573274 25 C 5.581919 3.463283 3.999575 6.491102 6.155237 26 C 6.147017 6.637393 8.274608 6.576701 4.716041 27 C 5.189021 5.829531 7.006392 5.292738 4.106066 28 C 7.332579 7.778730 9.374324 7.634702 5.959441 29 C 6.546996 7.099507 8.271464 6.555924 5.487784 30 C 7.508751 7.985189 9.377557 7.629893 6.286343 31 C 8.880339 9.313588 10.674620 8.927711 7.694920 32 H 1.090598 2.804999 2.629297 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165099 2.622151 34 H 2.715318 1.085590 2.893387 4.194099 3.009551 35 H 2.152047 4.156547 3.521502 1.086941 2.716862 36 H 2.163905 4.222396 2.681855 1.088718 3.431826 37 H 2.157940 4.687452 3.995977 1.088480 2.727681 38 H 3.217064 2.425612 2.680735 3.752820 3.734851 39 H 3.713647 3.897886 2.124422 3.553958 4.883447 40 H 5.155270 5.039737 3.415726 5.649838 6.464266 41 H 5.584774 5.718851 3.413953 5.321949 6.973250 42 H 4.943221 2.859523 3.755258 6.230433 5.512328 43 H 4.933971 5.326182 7.128824 5.814197 3.485580 44 H 6.436500 4.442905 4.781821 7.211749 7.010094 45 H 6.334667 6.778330 8.536367 6.903467 4.844097 46 H 4.532830 5.264221 6.169604 4.508849 3.696783 47 H 8.270929 8.662817 10.352204 8.616736 6.853835 48 H 7.006267 7.557926 8.525001 6.865065 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615362 6.742379 0.000000 19 C 1.380260 2.780153 7.969868 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407105 4.184606 6.827411 4.135680 4.806605 22 C 6.628382 7.217785 1.368491 7.981916 8.490687 23 C 2.357925 2.380082 8.593442 1.383357 1.382146 24 C 7.882759 7.712197 1.466539 9.226650 9.080717 25 C 4.524145 4.141766 7.339655 5.119410 4.773091 26 C 9.087944 9.062176 2.503222 10.448879 10.429421 27 C 8.080591 7.490809 2.473506 9.369318 8.856304 28 C 10.278245 10.049340 3.768726 11.629356 11.426804 29 C 9.395693 8.652378 3.749719 10.665827 10.004928 30 C 10.421166 9.870804 4.258878 11.732891 11.239276 31 C 11.763398 11.084560 5.685850 13.059108 12.440951 32 H 2.761757 3.825376 4.306044 3.978368 4.790929 33 H 4.117378 4.453927 3.620375 5.440109 5.704638 34 H 2.948042 4.201847 4.640070 4.234938 5.203988 35 H 4.565108 3.785445 4.040206 5.581768 4.945752 36 H 3.392043 2.932270 5.317090 4.167113 3.785122 37 H 4.566470 4.565654 4.302541 5.519624 5.515043 38 H 3.951704 2.849637 4.889366 4.998416 4.158077 39 H 3.342593 1.079652 6.516064 3.859752 2.143161 40 H 2.146629 3.858968 8.634289 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347074 4.695075 7.056059 4.011912 5.209935 43 H 7.540478 8.249450 2.209884 8.885539 9.510648 44 H 5.392257 4.655814 8.078517 5.858958 5.169131 45 H 9.207792 9.451656 2.733430 10.575121 10.796493 46 H 7.322504 6.538635 2.658010 8.563288 7.889363 47 H 11.205106 11.073960 4.641720 12.566686 12.451511 48 H 9.735436 8.736716 4.614400 10.947479 10.051546 21 22 23 24 25 21 C 0.000000 22 C 6.789133 0.000000 23 C 4.762115 8.798592 0.000000 24 C 7.882190 2.532677 9.735012 0.000000 25 C 2.086167 7.653710 5.206244 8.108674 0.000000 26 C 8.907651 3.020792 11.032397 1.398810 9.207554 27 C 8.111452 3.764150 9.684021 1.398536 7.999527 28 C 9.985935 4.400318 12.127091 2.417286 10.082396 29 C 9.280275 4.943581 10.909288 2.417777 8.988128 30 C 10.159212 5.203886 12.076000 2.792550 9.986311 31 C 11.412249 6.607490 13.340244 4.219541 11.096465 32 H 4.768281 4.222754 4.825170 5.677405 5.909049 33 H 3.240017 3.777751 6.089209 4.646043 3.879409 34 H 2.643092 4.398636 5.188979 5.923290 4.126215 35 H 6.313829 4.841991 5.709868 4.819757 6.491903 36 H 5.974153 5.788542 4.302604 6.341011 6.424102 37 H 6.864557 4.693783 5.912123 5.331255 7.509909 38 H 3.744710 5.588005 5.046297 5.588218 3.223239 39 H 4.671424 7.182138 3.363702 7.315516 4.221533 40 H 4.585877 8.498532 2.156133 9.954772 5.815704 41 H 5.639086 9.353120 2.136565 9.739186 5.283314 42 H 1.077135 6.816049 4.893464 8.224442 3.142609 43 H 7.505032 1.076258 9.765650 2.938770 8.437294 44 H 3.126887 8.501791 5.732297 8.719262 1.077002 45 H 9.007693 2.723256 11.278554 2.156182 9.526656 46 H 7.524529 4.024157 8.780409 2.138874 7.309323 47 H 10.823528 5.059515 13.114785 3.397059 10.978034 48 H 9.645228 5.881633 11.057950 3.397750 9.138211 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382063 2.420893 0.000000 30 C 2.405012 2.404678 1.398819 1.397614 0.000000 31 C 3.709099 3.709826 2.447075 2.447310 1.426992 32 H 6.799707 6.115558 8.060042 7.489738 8.366107 33 H 5.697480 4.984032 6.802420 6.215218 7.030162 34 H 6.919428 6.431158 8.153793 7.742759 8.521768 35 H 6.168257 4.571807 7.093149 5.752145 6.919121 36 H 7.648412 6.265839 8.688126 7.493906 8.624616 37 H 6.513106 5.466414 7.587193 6.705936 7.675129 38 H 6.888446 5.279104 7.750000 6.355818 7.521710 39 H 8.694037 6.916198 9.573262 7.985585 9.262332 40 H 11.120168 10.203251 12.349179 11.527114 12.540343 41 H 11.113090 9.382156 12.035775 10.451001 11.738709 42 H 9.184588 8.609199 10.342341 9.833537 10.642221 43 H 2.912384 4.307188 4.245364 5.305693 5.284009 44 H 9.821012 8.469836 10.594106 9.349879 10.381426 45 H 1.080751 3.393687 2.125840 3.862989 3.379159 46 H 3.382621 1.079685 3.861644 2.141849 3.387870 47 H 2.140646 3.862302 1.080259 3.398826 2.151380 48 H 3.862668 2.141809 3.398982 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347375 3.321932 0.000000 34 H 9.890922 2.564461 1.773120 0.000000 35 H 8.154597 3.051489 4.236468 4.682863 0.000000 36 H 9.893369 2.504638 4.716475 4.516016 1.771004 37 H 8.972782 2.479602 4.892104 4.822744 1.768409 38 H 8.692905 4.021730 2.539360 3.480366 3.449258 39 H 10.407866 4.271532 4.487459 4.651995 3.446747 40 H 13.893059 4.515337 6.118425 4.701977 6.465988 41 H 12.875877 5.759305 6.552778 6.205853 5.491419 42 H 11.941588 4.685888 3.632952 2.541505 6.705539 43 H 6.617417 5.156684 4.593973 5.158956 5.900067 44 H 11.403706 6.843407 4.766236 5.174156 7.101241 45 H 4.570840 6.836187 5.865071 6.895719 6.652761 46 H 4.586159 5.541067 4.534849 5.966269 3.686438 47 H 2.666695 8.938639 7.669727 8.971531 8.119365 48 H 2.667235 8.011648 6.727857 8.300372 5.950398 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930604 4.789795 0.000000 39 H 3.049329 4.601039 2.388797 0.000000 40 H 4.991484 6.190303 5.969470 4.938538 0.000000 41 H 4.431843 6.197458 4.713950 2.494737 4.285381 42 H 6.209074 6.989458 4.556531 5.338212 4.226676 43 H 6.830711 5.667179 6.563033 8.233774 9.336167 44 H 7.100963 8.264489 3.740773 4.579055 6.583810 45 H 7.983012 6.760831 7.385042 9.195134 11.159213 46 H 5.409530 4.816186 4.412918 5.909699 9.447298 47 H 9.682682 8.515714 8.761909 10.623769 13.249886 48 H 7.714819 7.085971 6.473681 7.966013 11.864681 41 42 43 44 45 41 H 0.000000 42 H 6.128478 0.000000 43 H 10.391954 7.462597 0.000000 44 H 5.479789 4.155135 9.288954 0.000000 45 H 11.553216 9.164789 2.250796 10.217554 0.000000 46 H 8.368587 8.082314 4.773559 7.752177 4.281213 47 H 13.082183 11.134969 4.694808 11.497484 2.449594 48 H 10.391720 10.284493 6.323472 9.390672 4.943331 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897518 0.0621769 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1218376425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0820150694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 4.20D-15 for 2316 2229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000740 -0.000003394 -0.000002044 2 9 0.000000485 -0.000003645 -0.000000867 3 9 0.000000239 -0.000000247 -0.000000798 4 8 -0.000000168 0.000001327 0.000000575 5 7 -0.000000773 -0.000001783 0.000003005 6 7 0.000000305 0.000000156 -0.000001486 7 7 -0.000000873 -0.000000016 0.000004046 8 7 -0.000001364 -0.000002508 0.000005151 9 7 -0.000000372 0.000005305 0.000000717 10 6 0.000000059 -0.000000388 0.000000010 11 6 0.000000491 -0.000000669 -0.000002047 12 6 -0.000000269 -0.000002085 0.000001273 13 6 0.000000217 -0.000000329 -0.000000219 14 6 0.000000759 0.000001112 -0.000003218 15 6 0.000000445 -0.000001023 -0.000001808 16 6 0.000000172 -0.000001948 -0.000000747 17 6 -0.000000149 0.000001358 -0.000000105 18 6 0.000000392 -0.000000613 -0.000001251 19 6 0.000000115 -0.000001993 -0.000001063 20 6 -0.000000057 0.000001393 -0.000000099 21 6 -0.000000760 -0.000003000 0.000003745 22 6 0.000000393 -0.000002473 -0.000001568 23 6 0.000000262 -0.000000277 -0.000000494 24 6 0.000000159 0.000000666 -0.000000956 25 6 -0.000001073 -0.000000778 0.000005287 26 6 0.000000285 0.000000016 -0.000000896 27 6 0.000000013 0.000002550 -0.000000392 28 6 0.000000139 0.000001279 -0.000000807 29 6 0.000000136 0.000003779 0.000000108 30 6 -0.000000052 0.000003075 -0.000000052 31 6 -0.000000575 0.000004293 0.000000540 32 1 0.000000668 -0.000001943 -0.000002509 33 1 -0.000000333 -0.000001710 0.000001664 34 1 -0.000000065 -0.000003321 0.000000840 35 1 0.000000552 0.000002279 -0.000002684 36 1 0.000000733 0.000001329 -0.000003402 37 1 0.000001098 0.000000729 -0.000004621 38 1 -0.000000514 0.000001535 0.000001948 39 1 -0.000000198 0.000002623 0.000000374 40 1 0.000000477 -0.000003267 -0.000001258 41 1 -0.000000104 0.000002698 0.000000082 42 1 -0.000000573 -0.000004476 0.000003123 43 1 0.000000510 -0.000003440 -0.000001666 44 1 -0.000001580 0.000000370 0.000006370 45 1 0.000000353 -0.000001473 -0.000001233 46 1 -0.000000080 0.000003057 -0.000000422 47 1 0.000000047 0.000000657 -0.000000524 48 1 -0.000000314 0.000005213 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006370 RMS 0.000001918 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 0.000000061 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= 2.50D-11 DEPred=-8.78D-12 R=-2.85D+00 Trust test=-2.85D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-6.18733383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64339 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92978 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 -0.00000 0.00000 0.00000 0.00000 1.88989 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 -0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 -0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 -0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92431 0.00000 0.00000 0.00000 0.00000 1.92432 A58 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A59 2.25091 0.00000 0.00000 0.00000 0.00000 2.25091 A60 2.06747 -0.00000 0.00000 0.00000 0.00000 2.06747 A61 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A62 2.13212 0.00000 0.00000 0.00000 0.00000 2.13212 A63 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A64 2.08334 -0.00000 0.00000 0.00000 0.00000 2.08334 A65 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A66 2.00433 0.00000 0.00000 0.00000 0.00000 2.00433 A67 2.12302 -0.00000 0.00000 0.00000 0.00000 2.12302 A68 2.15582 -0.00000 0.00000 -0.00000 -0.00000 2.15582 A69 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A70 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10843 -0.00000 0.00000 0.00000 0.00000 2.10843 A73 2.07280 -0.00000 0.00000 0.00000 0.00000 2.07280 A74 2.10196 0.00000 0.00000 -0.00000 -0.00000 2.10196 A75 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A76 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10048 A77 2.09199 -0.00000 0.00000 0.00000 0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 -0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 -0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D5 -2.88294 0.00000 0.00000 0.00001 0.00001 -2.88293 D6 -0.80605 0.00000 0.00000 0.00001 0.00001 -0.80603 D7 1.31713 0.00000 0.00000 0.00001 0.00001 1.31714 D8 3.02621 -0.00000 0.00000 -0.00001 -0.00001 3.02620 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01321 -0.00000 0.00000 -0.00001 -0.00001 -1.01322 D11 1.06159 -0.00000 0.00000 -0.00001 -0.00001 1.06158 D12 3.12968 -0.00000 0.00000 -0.00002 -0.00002 3.12967 D13 1.96785 -0.00000 0.00000 -0.00003 -0.00003 1.96782 D14 -2.24053 -0.00000 0.00000 -0.00003 -0.00003 -2.24056 D15 -0.17244 -0.00000 0.00000 -0.00003 -0.00003 -0.17247 D16 -0.02138 0.00000 0.00000 0.00000 0.00000 -0.02138 D17 3.12590 0.00000 0.00000 0.00000 0.00000 3.12590 D18 -3.01539 0.00000 0.00000 0.00001 0.00001 -3.01537 D19 0.13189 0.00000 0.00000 0.00001 0.00001 0.13191 D20 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D21 3.13032 -0.00000 0.00000 -0.00000 -0.00000 3.13031 D22 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D23 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D24 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D25 3.13205 0.00000 0.00000 0.00000 0.00000 3.13205 D26 0.01740 -0.00000 0.00000 -0.00000 -0.00000 0.01740 D27 -3.13018 -0.00000 0.00000 -0.00000 -0.00000 -3.13018 D28 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00812 D29 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D30 -0.91863 -0.00000 0.00000 -0.00001 -0.00001 -0.91864 D31 1.23424 -0.00000 0.00000 -0.00001 -0.00001 1.23423 D32 -2.99908 -0.00000 0.00000 -0.00001 -0.00001 -2.99909 D33 -2.97987 -0.00000 0.00000 -0.00001 -0.00001 -2.97988 D34 -0.82699 -0.00000 0.00000 -0.00001 -0.00001 -0.82701 D35 1.22287 -0.00000 0.00000 -0.00001 -0.00001 1.22286 D36 1.17621 -0.00000 0.00000 -0.00001 -0.00001 1.17620 D37 -2.95411 -0.00000 0.00000 -0.00001 -0.00001 -2.95412 D38 -0.90424 -0.00000 0.00000 -0.00001 -0.00001 -0.90425 D39 1.28843 0.00000 0.00000 -0.00000 -0.00000 1.28842 D40 -0.79379 -0.00000 0.00000 -0.00000 -0.00000 -0.79379 D41 -2.89761 -0.00000 0.00000 -0.00000 -0.00000 -2.89761 D42 -2.94919 0.00000 0.00000 -0.00000 -0.00000 -2.94919 D43 1.25178 0.00000 0.00000 -0.00000 -0.00000 1.25178 D44 -0.85204 0.00000 0.00000 -0.00000 -0.00000 -0.85204 D45 -0.83386 -0.00000 0.00000 -0.00000 -0.00000 -0.83386 D46 -2.91608 -0.00000 0.00000 -0.00000 -0.00000 -2.91608 D47 1.26329 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-2.27357 -0.00000 0.00000 -0.00003 -0.00003 -2.27360 D66 0.87538 -0.00000 0.00000 -0.00003 -0.00003 0.87535 D67 -0.18326 -0.00000 0.00000 -0.00003 -0.00003 -0.18329 D68 2.96569 -0.00000 0.00000 -0.00003 -0.00003 2.96566 D69 0.00602 -0.00000 0.00000 0.00000 0.00000 0.00602 D70 3.13935 0.00000 0.00000 0.00000 0.00000 3.13936 D71 -3.13616 -0.00000 0.00000 0.00000 0.00000 -3.13616 D72 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D73 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D74 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D75 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00093 D76 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D77 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D78 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D79 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D80 -3.13593 -0.00000 0.00000 -0.00000 -0.00000 -3.13593 D81 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13576 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D84 -0.00600 0.00000 0.00000 -0.00000 -0.00000 -0.00600 D85 0.00376 0.00000 0.00000 0.00000 0.00000 0.00377 D86 -3.13806 -0.00000 0.00000 -0.00000 -0.00000 -3.13806 D87 -3.14111 0.00000 0.00000 0.00001 0.00001 -3.14111 D88 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D89 -3.05521 -0.00000 0.00000 -0.00004 -0.00004 -3.05525 D90 0.08623 -0.00000 0.00000 -0.00004 -0.00004 0.08619 D91 0.08979 -0.00000 0.00000 -0.00004 -0.00004 0.08975 D92 -3.05195 -0.00000 0.00000 -0.00004 -0.00004 -3.05199 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D95 -0.00295 0.00000 0.00000 -0.00000 -0.00000 -0.00295 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13976 0.00000 0.00000 0.00000 0.00000 3.13977 D98 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D99 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13887 -0.00000 0.00000 -0.00000 -0.00000 -3.13887 D102 0.00940 -0.00000 0.00000 -0.00001 -0.00001 0.00939 D103 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 -0.00000 -0.00000 -3.13205 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13306 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.823587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573155 2.602396 2 9 0 -3.555967 -0.942275 1.735041 3 9 0 -6.925336 -0.954860 -1.503812 4 8 0 -0.782269 0.312685 -1.216027 5 7 0 -2.180283 1.986195 0.808048 6 7 0 1.562386 -1.045277 0.237843 7 7 0 -1.971434 2.726875 -0.301222 8 7 0 -3.793186 3.458422 0.801923 9 7 0 8.655578 0.780399 -1.744308 10 6 0 -1.502348 -0.185900 -0.116564 11 6 0 -0.864621 -1.548207 0.272394 12 6 0 -1.373805 0.812792 1.053182 13 6 0 -2.968283 -0.396083 -0.486350 14 6 0 -0.773469 -2.475649 -0.936036 15 6 0 0.490712 -1.367163 0.889013 16 6 0 -3.929217 -0.766705 0.446878 17 6 0 -3.407846 -0.222471 -1.795839 18 6 0 2.654876 -0.936539 1.066532 19 6 0 -5.260993 -0.960868 0.140619 20 6 0 -4.735422 -0.407288 -2.156523 21 6 0 -3.275428 2.425735 1.441461 22 6 0 2.395061 -1.185965 2.386778 23 6 0 -5.638974 -0.773571 -1.176851 24 6 0 3.951079 -0.572953 0.484811 25 6 0 -2.963679 3.596884 -0.256571 26 6 0 5.120256 -0.544681 1.252207 27 6 0 4.025840 -0.245100 -0.872696 28 6 0 6.330432 -0.196268 0.684968 29 6 0 5.231508 0.104011 -1.451130 30 6 0 6.392600 0.130804 -0.673654 31 6 0 7.641068 0.489374 -1.264468 32 1 0 -1.520555 -1.988214 1.024424 33 1 0 -0.330056 1.111109 1.134385 34 1 0 -1.696961 0.379135 1.994467 35 1 0 -0.096416 -2.052503 -1.673590 36 1 0 -1.753602 -2.609440 -1.390731 37 1 0 -0.395701 -3.450304 -0.632509 38 1 0 -1.018345 1.250866 -1.305911 39 1 0 -2.679189 0.058513 -2.541329 40 1 0 -5.972365 -1.243662 0.900835 41 1 0 -5.069642 -0.271739 -3.174082 42 1 0 -3.644189 1.973893 2.347041 43 1 0 3.069484 -1.163952 3.225229 44 1 0 -3.084415 4.355392 -1.011568 45 1 0 5.089828 -0.802503 2.301314 46 1 0 3.122184 -0.267636 -1.463135 47 1 0 7.229053 -0.178196 1.284228 48 1 0 5.281148 0.356858 -2.500330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720036 4.673648 0.000000 4 O 4.523460 4.239944 6.279074 0.000000 5 N 4.942808 3.365673 6.042353 2.975224 0.000000 6 N 2.557727 5.333830 8.665043 3.074932 4.850003 7 N 5.855487 4.485507 6.288286 2.842410 1.350076 8 N 7.009349 4.504788 5.882503 4.799313 2.183792 9 N 9.330047 12.813872 15.679090 9.464185 11.197516 10 C 3.789008 2.866686 5.650182 1.405675 2.456115 11 C 2.830616 3.122472 6.343441 2.384345 3.809185 12 C 3.545642 2.882190 6.362571 2.397776 1.444774 13 C 4.969487 2.361838 4.123801 2.411107 2.823413 14 C 3.953881 4.150684 6.362440 2.802371 4.992896 15 C 1.743993 4.155947 7.803421 2.978853 4.287864 16 C 5.207841 1.352592 3.580129 3.719357 3.281413 17 C 6.196308 3.606545 3.604776 2.741574 3.628408 18 C 2.534033 6.246720 9.919046 4.310987 5.655789 19 C 6.517456 2.334447 2.339707 4.849886 4.315253 20 C 7.349438 4.101414 2.349807 4.126780 4.587611 21 C 5.786422 3.392400 5.781426 4.212252 1.339309 22 C 1.710950 5.991567 10.102471 5.032056 5.786947 23 C 7.459579 3.584201 1.339588 4.976854 4.849606 24 C 3.972344 7.619397 11.063313 5.107034 6.651866 25 C 6.974152 4.992122 6.161876 4.057717 2.083613 26 C 4.695260 8.698738 12.363664 6.455003 7.739540 27 C 4.961883 8.047990 10.992285 4.852517 6.805846 28 C 6.066075 9.969957 13.456657 7.379928 8.786954 29 C 6.276552 9.405643 12.202985 6.021988 7.973779 30 C 6.749782 10.292098 13.387877 7.197639 8.895631 31 C 8.172932 11.679908 14.639782 8.425329 10.148632 32 H 2.789930 2.396219 6.055697 3.295273 4.034598 33 H 3.242024 3.870875 7.397704 2.523176 2.072585 34 H 3.183082 2.295502 6.430662 3.338914 2.055196 35 H 4.383790 4.981954 6.918656 2.504770 5.178041 36 H 4.821773 3.974721 5.431138 3.084286 5.112391 37 H 3.909451 4.677903 7.044327 3.827534 5.900462 38 H 5.133279 4.527337 6.308482 0.971594 2.521832 39 H 6.389697 4.478577 4.486996 2.327946 3.896561 40 H 6.934938 2.574047 2.602669 5.817252 4.982014 41 H 8.297134 5.180765 2.588447 4.749431 5.413319 42 H 5.647110 2.981001 5.845733 4.862680 2.124070 43 H 2.443399 6.794586 11.059114 6.061454 6.582268 44 H 7.928034 5.985942 6.572195 4.656732 3.121146 45 H 4.425356 8.665447 12.604221 6.935190 7.928505 46 H 4.888332 7.435130 10.071077 3.955071 6.193075 47 H 6.764524 10.821446 14.447253 8.406755 9.666796 48 H 7.096622 9.885378 12.317139 6.198097 8.323044 6 7 8 9 10 6 N 0.000000 7 N 5.196885 0.000000 8 N 7.020231 2.251859 0.000000 9 N 7.587845 10.899755 12.985640 0.000000 10 C 3.202613 2.956079 4.401436 10.332800 0.000000 11 C 2.478809 4.453134 5.824366 10.006183 1.553662 12 C 3.569091 2.419770 3.593870 10.412277 1.543442 13 C 4.633883 3.283420 4.146966 11.750775 1.526396 14 C 2.979962 5.376279 6.881308 10.008102 2.538848 15 C 1.294650 4.923410 6.453343 8.843724 2.525639 16 C 5.502636 4.074024 4.242200 12.867475 2.558221 17 C 5.432870 3.604969 4.521707 12.105148 2.540123 18 C 1.375531 6.057566 7.807894 6.845226 4.386991 19 C 6.824593 4.961438 4.703393 14.151180 3.846313 20 C 6.767747 4.572171 4.958219 13.449885 3.829258 21 C 6.074625 2.197278 1.320427 12.458137 3.520212 22 C 2.308910 6.449957 7.897880 7.754130 4.738845 23 C 7.344030 5.144968 5.023171 14.389964 4.310597 24 C 2.447435 6.825165 8.736486 5.378926 5.500121 25 C 6.502259 1.320400 1.351911 12.047949 4.057653 26 C 3.733359 7.962932 9.781464 4.820109 6.772085 27 C 2.818189 6.717628 8.812355 4.821393 5.579974 28 C 4.863640 8.856541 10.763739 3.501652 7.873690 29 C 4.199518 7.751392 9.888045 3.502529 6.870949 30 C 5.054203 8.765578 10.816682 2.586377 7.920913 31 C 6.446896 9.916373 11.992805 1.159385 9.239899 32 H 3.318488 4.918607 5.905946 10.903430 2.133194 33 H 3.005849 2.713998 4.196865 9.441286 2.149738 34 H 3.967117 3.295058 3.911308 11.014287 2.193989 35 H 2.723913 5.314278 7.082696 9.199333 2.808057 36 H 4.011812 5.450756 6.766579 10.952947 2.749577 37 H 3.221144 6.383590 7.831411 10.052890 3.485283 38 H 3.783599 2.023953 4.125048 9.695273 1.926942 39 H 5.189712 3.555158 4.896703 11.385662 2.706322 40 H 7.566465 5.763467 5.183454 15.002344 4.704786 41 H 7.498226 5.181110 5.599291 13.839542 4.699083 42 H 6.377502 3.221551 2.147886 13.017214 3.914274 43 H 3.348119 7.279097 8.621775 7.725364 5.746809 44 H 7.233327 2.096517 2.143750 12.294101 4.891554 45 H 4.093861 8.312108 9.965521 5.620250 7.048625 46 H 2.435369 6.021800 8.175349 5.638785 4.817284 47 H 5.827338 9.777630 11.616685 3.482228 8.843056 48 H 4.826258 7.940592 10.142392 3.483926 7.210599 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515646 2.524658 0.000000 14 C 1.526027 3.889888 3.056799 0.000000 15 C 1.499975 2.873251 3.846981 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845996 4.482389 17 C 3.535980 3.650481 1.392163 3.571556 4.870062 18 C 3.659461 4.392107 5.858622 4.258250 2.213720 19 C 4.437389 4.369081 2.443070 4.857120 5.814402 20 C 4.710036 4.805338 2.431539 4.633010 6.124470 21 C 4.792799 2.523592 3.431246 5.994652 5.373553 22 C 3.902226 4.469660 6.135490 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160252 6.495629 24 C 4.918049 5.531521 6.989421 5.287761 3.573274 25 C 5.581918 3.463282 3.999576 6.491098 6.155236 26 C 6.147019 6.637406 8.274607 6.576704 4.716043 27 C 5.189020 5.829606 7.006413 5.292706 4.106066 28 C 7.332581 7.778756 9.374327 7.634700 5.959443 29 C 6.546995 7.099585 8.271485 6.555892 5.487784 30 C 7.508751 7.985243 9.377570 7.629875 6.286344 31 C 8.880339 9.313647 10.674634 8.927691 7.694920 32 H 1.090598 2.804994 2.629303 2.153865 2.109321 33 H 2.846182 1.088576 3.443639 4.165104 2.622155 34 H 2.715322 1.085590 2.893385 4.194100 3.009567 35 H 2.152047 4.156551 3.521489 1.086941 2.716863 36 H 2.163905 4.222395 2.681847 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727680 38 H 3.217063 2.425609 2.680743 3.752824 3.734839 39 H 3.713656 3.897880 2.124422 3.553971 4.883449 40 H 5.155263 5.039739 3.415726 5.649815 6.464268 41 H 5.584781 5.718844 3.413953 5.321952 6.973252 42 H 4.943213 2.859524 3.755229 6.230414 5.512341 43 H 4.933971 5.326173 7.128820 5.814204 3.485580 44 H 6.436500 4.442904 4.781825 7.211747 7.010091 45 H 6.334671 6.778315 8.536358 6.903486 4.844100 46 H 4.532828 5.264321 6.169634 4.508799 3.696783 47 H 8.270931 8.662828 10.352202 8.616741 6.853837 48 H 7.006265 7.558023 8.525030 6.865020 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615369 6.742378 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407097 4.184572 6.827442 4.135666 4.806568 22 C 6.628386 7.217780 1.368491 7.981921 8.490684 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882769 7.712197 1.466539 9.226658 9.080716 25 C 4.524159 4.141751 7.339665 5.119425 4.773079 26 C 9.087949 9.062170 2.503223 10.448883 10.429415 27 C 8.080612 7.490821 2.473507 9.369333 8.856310 28 C 10.278253 10.049335 3.768727 11.629361 11.426798 29 C 9.395716 8.652390 3.749720 10.665843 10.004934 30 C 10.421182 9.870808 4.258879 11.732903 11.239276 31 C 11.763415 11.084565 5.685850 13.059121 12.440951 32 H 2.761756 3.825388 4.306044 3.978370 4.790942 33 H 4.117379 4.453924 3.620399 5.440110 5.704634 34 H 2.948042 4.201842 4.640102 4.234936 5.203982 35 H 4.565088 3.785437 4.040204 5.581745 4.945739 36 H 3.392017 2.932278 5.317087 4.167087 3.785124 37 H 4.566455 4.565660 4.302532 5.519609 5.515047 38 H 3.951714 2.849644 4.889354 4.998428 4.158086 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347050 4.695033 7.056100 4.011879 5.209885 43 H 7.540482 8.249443 2.209884 8.885545 9.510645 44 H 5.392275 4.655805 8.078521 5.858980 5.169126 45 H 9.207790 9.451644 2.733431 10.575121 10.796483 46 H 7.322532 6.538656 2.658011 8.563308 7.889376 47 H 11.205110 11.073951 4.641720 12.566688 12.451502 48 H 9.735464 8.736735 4.614400 10.947499 10.051557 21 22 23 24 25 21 C 0.000000 22 C 6.789142 0.000000 23 C 4.762087 8.798594 0.000000 24 C 7.882240 2.532677 9.735014 0.000000 25 C 2.086167 7.653694 5.206246 8.108703 0.000000 26 C 8.907676 3.020791 11.032395 1.398810 9.207549 27 C 8.111547 3.764152 9.684030 1.398536 7.999614 28 C 9.985976 4.400318 12.127091 2.417286 10.082410 29 C 9.280380 4.943583 10.909297 2.417778 8.988226 30 C 10.159291 5.203887 12.076004 2.792551 9.986372 31 C 11.412336 6.607491 13.340248 4.219542 11.096536 32 H 4.768274 4.222756 4.825178 5.677405 5.909050 33 H 3.240023 3.777738 6.089207 4.646088 3.879407 34 H 2.643094 4.398646 5.188975 5.923334 4.126216 35 H 6.313816 4.841997 5.709849 4.819749 6.491896 36 H 5.974132 5.788546 4.302589 6.341003 6.424100 37 H 6.864547 4.693792 5.912116 5.331234 7.509906 38 H 3.744703 5.587973 5.046308 5.588218 3.223234 39 H 4.671387 7.182129 3.363702 7.315513 4.221507 40 H 4.585871 8.498540 2.156133 9.954782 5.815726 41 H 5.639044 9.353116 2.136565 9.739181 5.283294 42 H 1.077135 6.816071 4.893419 8.224502 3.142609 43 H 7.505038 1.076257 9.765652 2.938771 8.437271 44 H 3.126886 8.501768 5.732308 8.719284 1.077002 45 H 9.007684 2.723255 11.278549 2.156183 9.526613 46 H 7.524650 4.024160 8.780422 2.138874 7.309448 47 H 10.823553 5.059515 13.114782 3.397059 10.978026 48 H 9.645359 5.881635 11.057962 3.397750 9.138347 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115555 8.060043 7.489735 8.366106 33 H 5.697493 4.984126 6.802449 6.215314 7.030229 34 H 6.919453 6.431232 8.153828 7.742836 8.521827 35 H 6.168263 4.571775 7.093149 5.752114 6.919106 36 H 7.648416 6.265813 8.688125 7.493879 8.624601 37 H 6.513108 5.466356 7.587184 6.705877 7.675094 38 H 6.888423 5.279147 7.749988 6.355865 7.521728 39 H 8.694026 6.916208 9.573253 7.985595 9.262332 40 H 11.120174 10.203267 12.349188 11.527131 12.540356 41 H 11.113080 9.382158 12.035765 10.451002 11.738704 42 H 9.184627 8.609297 10.342396 9.833645 10.642308 43 H 2.912383 4.307191 4.245364 5.305696 5.284012 44 H 9.820999 8.469920 10.594111 9.349975 10.381481 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347447 3.321924 0.000000 34 H 9.890985 2.564457 1.773120 0.000000 35 H 8.154579 3.051489 4.236479 4.682867 0.000000 36 H 9.893351 2.504637 4.716479 4.516010 1.771004 37 H 8.972741 2.479603 4.892107 4.822746 1.768408 38 H 8.692928 4.021730 2.539354 3.480364 3.449259 39 H 10.407868 4.271547 4.487455 4.651990 3.446749 40 H 13.893074 4.515335 6.118426 4.701976 6.465963 41 H 12.875871 5.759319 6.552773 6.205845 5.491410 42 H 11.941684 4.685876 3.632961 2.541508 6.705523 43 H 6.617419 5.156686 4.593954 5.158962 5.900074 44 H 11.403773 6.843409 4.766233 5.174157 7.101234 45 H 4.570839 6.836192 5.865048 6.895718 6.652781 46 H 4.586158 5.541061 4.534976 5.966362 3.686384 47 H 2.666694 8.938641 7.669739 8.971554 8.119372 48 H 2.667234 8.011642 6.727976 8.300464 5.950354 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930618 4.789797 0.000000 39 H 3.049354 4.601055 2.388800 0.000000 40 H 4.991452 6.190282 5.969482 4.938538 0.000000 41 H 4.431852 6.197467 4.713958 2.494736 4.285381 42 H 6.209042 6.989443 4.556522 5.338171 4.226651 43 H 6.830716 5.667191 6.562997 8.233763 9.336177 44 H 7.100965 8.264487 3.740771 4.579033 6.583839 45 H 7.983029 6.760858 7.384997 9.195117 11.159216 46 H 5.409489 4.816101 4.412997 5.909721 9.447317 47 H 9.682688 8.515718 8.761884 10.623755 13.249892 48 H 7.714780 7.085891 6.473754 7.966031 11.864701 41 42 43 44 45 41 H 0.000000 42 H 6.128424 0.000000 43 H 10.391949 7.462620 0.000000 44 H 5.479775 4.155134 9.288923 0.000000 45 H 11.553204 9.164798 2.250790 10.217501 0.000000 46 H 8.368594 8.082431 4.773564 7.752300 4.281213 47 H 13.082170 11.135010 4.694807 11.497466 2.449593 48 H 10.391724 10.284622 6.323476 9.390810 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897528 0.0621765 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1211386752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0813160869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 3 cycles NFock= 3 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 0.000000363 -0.000003314 -0.000002163 2 9 0.000000210 -0.000003569 -0.000001134 3 9 0.000000096 -0.000000263 -0.000000799 4 8 -0.000000273 0.000001582 0.000000660 5 7 -0.000000394 -0.000002044 0.000003129 6 7 0.000000321 0.000000214 -0.000001083 7 7 -0.000001108 -0.000000491 0.000003843 8 7 -0.000000679 -0.000002242 0.000005079 9 7 -0.000000241 0.000005441 0.000000666 10 6 -0.000000061 -0.000000322 -0.000000131 11 6 0.000000616 -0.000000689 -0.000001743 12 6 -0.000000139 -0.000001788 0.000001461 13 6 -0.000000176 -0.000000294 -0.000000383 14 6 0.000000728 0.000000941 -0.000003297 15 6 0.000000545 -0.000001142 -0.000001863 16 6 0.000000535 -0.000001920 -0.000000527 17 6 0.000000075 0.000001313 0.000000238 18 6 0.000000411 -0.000000469 -0.000001549 19 6 0.000000479 -0.000001971 -0.000000604 20 6 0.000000139 0.000001420 -0.000000264 21 6 -0.000000999 -0.000003117 0.000003535 22 6 0.000000725 -0.000002572 -0.000001826 23 6 0.000000005 -0.000000247 -0.000000862 24 6 0.000000219 0.000000633 -0.000000743 25 6 -0.000001671 -0.000000488 0.000005494 26 6 0.000000063 -0.000000051 -0.000001013 27 6 0.000000004 0.000002569 -0.000000382 28 6 -0.000000049 0.000001065 -0.000000166 29 6 -0.000000439 0.000003772 -0.000000095 30 6 -0.000000003 0.000003169 -0.000000132 31 6 -0.000000374 0.000004214 0.000000422 32 1 0.000000730 -0.000001928 -0.000002578 33 1 -0.000000350 -0.000001649 0.000001747 34 1 -0.000000044 -0.000003380 0.000000679 35 1 0.000000569 0.000002295 -0.000002726 36 1 0.000000812 0.000001341 -0.000003362 37 1 0.000001084 0.000000762 -0.000004642 38 1 -0.000000545 0.000001353 0.000001930 39 1 -0.000000220 0.000002610 0.000000395 40 1 0.000000357 -0.000003278 -0.000001209 41 1 -0.000000161 0.000002682 0.000000027 42 1 -0.000000570 -0.000004547 0.000003089 43 1 0.000000615 -0.000003457 -0.000001584 44 1 -0.000001507 0.000000311 0.000006370 45 1 0.000000391 -0.000001496 -0.000001303 46 1 0.000000055 0.000003117 -0.000000392 47 1 0.000000144 0.000000638 -0.000000512 48 1 -0.000000285 0.000005289 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006370 RMS 0.000001921 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 0.000000090 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= -2.59D-11 DEPred=-2.82D-11 R= 9.18D-01 Trust test= 9.18D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.36726448D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41044 0.58956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 -0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 -0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 -0.00000 0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 0.00000 -0.00000 2.73023 R9 2.53093 0.00000 -0.00000 0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 0.00000 2.49524 R14 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 -0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 -0.00000 0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 -0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 -0.00000 0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 -0.00000 0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 -0.00000 0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 -0.00000 0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 -0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 0.00000 2.04012 R38 2.03549 0.00000 -0.00000 0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 -0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 -0.00000 0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 -0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 -0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 -0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 -0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 -0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 0.00000 1.55971 A2 1.86543 -0.00000 -0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 0.00000 -0.00000 0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 -0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 -0.00000 -0.00000 -0.00000 1.92979 A12 1.92138 0.00000 -0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 -0.00000 0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 -0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 -0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 -0.00000 0.00000 1.94762 A17 1.85409 0.00000 -0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 -0.00000 0.00000 -0.00000 1.92294 A19 1.91428 0.00000 -0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 -0.00000 0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 -0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 -0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 -0.00000 0.00000 1.88114 A24 1.88989 0.00000 -0.00000 0.00000 -0.00000 1.88989 A25 1.95397 0.00000 -0.00000 0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 -0.00000 0.00000 2.13893 A28 2.11056 -0.00000 -0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 0.00000 -0.00000 0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 -0.00000 0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 -0.00000 -0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 -0.00000 -0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 0.00000 1.98668 A37 2.11773 -0.00000 -0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 -0.00000 -0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 -0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 -0.00000 0.00000 -0.00000 2.09523 A45 1.99985 -0.00000 0.00000 -0.00000 0.00000 1.99985 A46 2.07443 0.00000 -0.00000 0.00000 0.00000 2.07443 A47 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 -0.00000 0.00000 2.04419 A49 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 -0.00000 0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 -0.00000 0.00000 -0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 0.00000 -0.00000 0.00000 -0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92432 -0.00000 -0.00000 0.00000 -0.00000 1.92431 A58 2.10796 0.00000 0.00000 -0.00000 0.00000 2.10796 A59 2.25091 -0.00000 -0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 0.00000 -0.00000 0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 -0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 -0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 -0.00000 0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 -0.00000 0.00000 2.07498 A66 2.00433 -0.00000 -0.00000 0.00000 -0.00000 2.00433 A67 2.12302 -0.00000 -0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 0.00000 -0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 -0.00000 0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 -0.00000 0.00000 2.07546 A72 2.10843 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 -0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 -0.00000 0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 -0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 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 0.000029 0.000004 NO Predicted change in Energy=-3.862367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573185 2.602392 2 9 0 -3.555963 -0.942247 1.735050 3 9 0 -6.925346 -0.954850 -1.503790 4 8 0 -0.782271 0.312664 -1.216044 5 7 0 -2.180265 1.986195 0.808028 6 7 0 1.562381 -1.045281 0.237845 7 7 0 -1.971428 2.726861 -0.301254 8 7 0 -3.793152 3.458440 0.801914 9 7 0 8.655564 0.780450 -1.744289 10 6 0 -1.502346 -0.185909 -0.116573 11 6 0 -0.864625 -1.548217 0.272392 12 6 0 -1.373790 0.812790 1.053164 13 6 0 -2.968284 -0.396087 -0.486350 14 6 0 -0.773476 -2.475666 -0.936033 15 6 0 0.490708 -1.367175 0.889012 16 6 0 -3.929217 -0.766691 0.446886 17 6 0 -3.407851 -0.222490 -1.795839 18 6 0 2.654872 -0.936550 1.066533 19 6 0 -5.260995 -0.960848 0.140635 20 6 0 -4.735430 -0.407303 -2.156517 21 6 0 -3.275395 2.425752 1.441454 22 6 0 2.395059 -1.185991 2.386777 23 6 0 -5.638981 -0.773566 -1.176836 24 6 0 3.951073 -0.572954 0.484816 25 6 0 -2.963662 3.596881 -0.256596 26 6 0 5.120255 -0.544715 1.252205 27 6 0 4.025827 -0.245056 -0.872681 28 6 0 6.330429 -0.196289 0.684969 29 6 0 5.231492 0.104068 -1.451112 30 6 0 6.392590 0.130829 -0.673642 31 6 0 7.641055 0.489413 -1.264452 32 1 0 -1.520561 -1.988217 1.024424 33 1 0 -0.330040 1.111103 1.134359 34 1 0 -1.696942 0.379141 1.994455 35 1 0 -0.096418 -2.052527 -1.673588 36 1 0 -1.753608 -2.609454 -1.390729 37 1 0 -0.395713 -3.450321 -0.632500 38 1 0 -1.018348 1.250844 -1.305937 39 1 0 -2.679195 0.058479 -2.541336 40 1 0 -5.972367 -1.243626 0.900857 41 1 0 -5.069653 -0.271766 -3.174076 42 1 0 -3.644147 1.973924 2.347044 43 1 0 3.069483 -1.163985 3.225227 44 1 0 -3.084403 4.355382 -1.011599 45 1 0 5.089833 -0.802574 2.301303 46 1 0 3.122166 -0.267567 -1.463114 47 1 0 7.229054 -0.178242 1.284224 48 1 0 5.281126 0.356951 -2.500303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720033 4.673648 0.000000 4 O 4.523474 4.239944 6.279073 0.000000 5 N 4.942823 3.365663 6.042353 2.975224 0.000000 6 N 2.557727 5.333825 8.665043 3.074931 4.849985 7 N 5.855508 4.485492 6.288274 2.842408 1.350076 8 N 7.009360 4.504780 5.882519 4.799319 2.183792 9 N 9.330046 12.813855 15.679090 9.464174 11.197470 10 C 3.789017 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122478 6.343441 2.384346 3.809184 12 C 3.545656 2.882187 6.362573 2.397776 1.444774 13 C 4.969490 2.361838 4.123801 2.411107 2.823412 14 C 3.953873 4.150698 6.362447 2.802369 4.992896 15 C 1.743993 4.155946 7.803420 2.978859 4.287860 16 C 5.207841 1.352592 3.580129 3.719357 3.281407 17 C 6.196310 3.606545 3.604776 2.741573 3.628413 18 C 2.534032 6.246713 9.919046 4.310992 5.655777 19 C 6.517453 2.334446 2.339708 4.849885 4.315248 20 C 7.349438 4.101414 2.349807 4.126779 4.587616 21 C 5.786431 3.392394 5.781442 4.212257 1.339309 22 C 1.710950 5.991563 10.102469 5.032069 5.786952 23 C 7.459577 3.584201 1.339588 4.976853 4.849606 24 C 3.972344 7.619387 11.063313 5.107034 6.651843 25 C 6.974170 4.992109 6.161874 4.057720 2.083613 26 C 4.695260 8.698731 12.363665 6.455011 7.739534 27 C 4.961882 8.047973 10.992283 4.852500 6.805795 28 C 6.066075 9.969948 13.456658 7.379932 8.786939 29 C 6.276551 9.405625 12.202983 6.021970 7.973723 30 C 6.749781 10.292084 13.387877 7.197631 8.895593 31 C 8.172932 11.679892 14.639782 8.425320 10.148589 32 H 2.789927 2.396227 6.055692 3.295273 4.034598 33 H 3.242047 3.870873 7.397705 2.523175 2.072586 34 H 3.183089 2.295499 6.430665 3.338914 2.055196 35 H 4.383784 4.981966 6.918669 2.504769 5.178041 36 H 4.821767 3.974740 5.431148 3.084280 5.112392 37 H 3.909438 4.677917 7.044332 3.827533 5.900462 38 H 5.133300 4.527333 6.308475 0.971594 2.521833 39 H 6.389701 4.478577 4.486996 2.327945 3.896569 40 H 6.934934 2.574047 2.602669 5.817251 4.982007 41 H 8.297134 5.180765 2.588447 4.749430 5.413326 42 H 5.647112 2.981001 5.845760 4.862686 2.124070 43 H 2.443400 6.794581 11.059111 6.061468 6.582275 44 H 7.928054 5.985927 6.572188 4.656734 3.121146 45 H 4.425356 8.665445 12.604223 6.935207 7.928520 46 H 4.888330 7.435109 10.071072 3.955040 6.193004 47 H 6.764524 10.821439 14.447255 8.406763 9.666791 48 H 7.096621 9.885357 12.317135 6.198070 8.322971 6 7 8 9 10 6 N 0.000000 7 N 5.196873 0.000000 8 N 7.020215 2.251859 0.000000 9 N 7.587845 10.899716 12.985581 0.000000 10 C 3.202606 2.956074 4.401442 10.332785 0.000000 11 C 2.478809 4.453131 5.824370 10.006182 1.553662 12 C 3.569072 2.419770 3.593870 10.412240 1.543442 13 C 4.633879 3.283411 4.146976 11.750766 1.526396 14 C 2.979969 5.376274 6.881317 10.008115 2.538849 15 C 1.294650 4.923411 6.453340 8.843723 2.525640 16 C 5.502633 4.074010 4.242203 12.867463 2.558221 17 C 5.432869 3.604965 4.521728 12.105145 2.540123 18 C 1.375530 6.057563 7.807879 6.845226 4.386988 19 C 6.824591 4.961423 4.703398 14.151172 3.846314 20 C 6.767747 4.572165 4.958242 13.449885 3.829258 21 C 6.074605 2.197277 1.320427 12.458080 3.520217 22 C 2.308910 6.449972 7.897879 7.754129 4.738849 23 C 7.344029 5.144957 5.023187 14.389961 4.310597 24 C 2.447435 6.825152 8.736459 5.378926 5.500114 25 C 6.502246 1.320401 1.351911 12.047901 4.057654 26 C 3.733357 7.962939 9.781453 4.820109 6.772085 27 C 2.818189 6.717580 8.812297 4.821393 5.579955 28 C 4.863639 8.856538 10.763718 3.501652 7.873687 29 C 4.199518 7.751340 9.887980 3.502529 6.870929 30 C 5.054202 8.765549 10.816635 2.586377 7.920900 31 C 6.446895 9.916338 11.992751 1.159385 9.239885 32 H 3.318489 4.918603 5.905950 10.903431 2.133194 33 H 3.005825 2.714003 4.196863 9.441240 2.149738 34 H 3.967095 3.295058 3.911308 11.014247 2.193989 35 H 2.723919 5.314274 7.082705 9.199345 2.808058 36 H 4.011816 5.450748 6.766591 10.952959 2.749577 37 H 3.221157 6.383586 7.831418 10.052916 3.485283 38 H 3.783598 2.023951 4.125052 9.695256 1.926941 39 H 5.189711 3.555160 4.896729 11.385661 2.706321 40 H 7.566463 5.763450 5.183453 15.002335 4.704787 41 H 7.498227 5.181107 5.599320 13.839546 4.699082 42 H 6.377480 3.221550 2.147887 13.017153 3.914281 43 H 3.348119 7.279116 8.621776 7.725362 5.746815 44 H 7.233317 2.096517 2.143750 12.294055 4.891554 45 H 4.093859 8.312137 9.965532 5.620250 7.048633 46 H 2.435370 6.021728 8.175274 5.638785 4.817256 47 H 5.827337 9.777640 11.616674 3.482228 8.843056 48 H 4.826259 7.940518 10.142308 3.483926 7.210574 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515646 2.524659 0.000000 14 C 1.526028 3.889888 3.056803 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167485 3.064725 1.389845 3.846007 4.482388 17 C 3.535977 3.650484 1.392163 3.571555 4.870061 18 C 3.659461 4.392094 5.858621 4.258253 2.213720 19 C 4.437391 4.369081 2.443070 4.857131 5.814401 20 C 4.710033 4.805341 2.431539 4.633011 6.124469 21 C 4.792802 2.523592 3.431257 5.994660 5.373548 22 C 3.902226 4.469662 6.135492 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160259 6.495628 24 C 4.918049 5.531499 6.989417 5.287768 3.573274 25 C 5.581919 3.463282 3.999576 6.491100 6.155237 26 C 6.147018 6.637398 8.274607 6.576702 4.716042 27 C 5.189021 5.829561 7.006401 5.292725 4.106066 28 C 7.332580 7.778740 9.374325 7.634701 5.959442 29 C 6.546996 7.099538 8.271472 6.555912 5.487784 30 C 7.508751 7.985210 9.377563 7.629886 6.286343 31 C 8.880339 9.313611 10.674626 8.927703 7.694920 32 H 1.090598 2.804997 2.629300 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165101 2.622153 34 H 2.715320 1.085590 2.893386 4.194100 3.009558 35 H 2.152047 4.156549 3.521497 1.086941 2.716863 36 H 2.163905 4.222396 2.681852 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217063 2.425611 2.680738 3.752821 3.734846 39 H 3.713651 3.897884 2.124422 3.553964 4.883448 40 H 5.155267 5.039738 3.415726 5.649828 6.464267 41 H 5.584777 5.718848 3.413953 5.321950 6.973251 42 H 4.943218 2.859524 3.755245 6.230425 5.512333 43 H 4.933971 5.326178 7.128822 5.814200 3.485580 44 H 6.436500 4.442904 4.781823 7.211748 7.010093 45 H 6.334669 6.778324 8.536363 6.903475 4.844098 46 H 4.532830 5.264261 6.169616 4.508829 3.696783 47 H 8.270929 8.662821 10.352203 8.616738 6.853836 48 H 7.006266 7.557965 8.525013 6.865047 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615365 6.742379 0.000000 19 C 1.380260 2.780153 7.969870 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407102 4.184591 6.827424 4.135674 4.806589 22 C 6.628383 7.217783 1.368491 7.981918 8.490686 23 C 2.357925 2.380082 8.593443 1.383357 1.382146 24 C 7.882763 7.712197 1.466538 9.226653 9.080716 25 C 4.524151 4.141760 7.339659 5.119416 4.773086 26 C 9.087946 9.062174 2.503222 10.448881 10.429419 27 C 8.080599 7.490814 2.473506 9.369324 8.856307 28 C 10.278248 10.049338 3.768726 11.629358 11.426802 29 C 9.395702 8.652383 3.749719 10.665833 10.004930 30 C 10.421172 9.870806 4.258878 11.732896 11.239276 31 C 11.763404 11.084562 5.685850 13.059113 12.440951 32 H 2.761757 3.825381 4.306044 3.978369 4.790934 33 H 4.117379 4.453926 3.620385 5.440109 5.704636 34 H 2.948042 4.201845 4.640083 4.234937 5.203985 35 H 4.565100 3.785442 4.040206 5.581758 4.945747 36 H 3.392032 2.932274 5.317089 4.167103 3.785123 37 H 4.566464 4.565657 4.302537 5.519618 5.515045 38 H 3.951708 2.849640 4.889361 4.998421 4.158081 39 H 3.342594 1.079652 6.516063 3.859753 2.143161 40 H 2.146630 3.858968 8.634292 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347063 4.695057 7.056076 4.011898 5.209914 43 H 7.540479 8.249447 2.209884 8.885541 9.510647 44 H 5.392265 4.655810 8.078518 5.858967 5.169129 45 H 9.207791 9.451651 2.733430 10.575121 10.796489 46 H 7.322515 6.538644 2.658010 8.563296 7.889369 47 H 11.205108 11.073956 4.641720 12.566686 12.451508 48 H 9.735447 8.736724 4.614400 10.947488 10.051551 21 22 23 24 25 21 C 0.000000 22 C 6.789137 0.000000 23 C 4.762103 8.798593 0.000000 24 C 7.882210 2.532677 9.735013 0.000000 25 C 2.086167 7.653704 5.206245 8.108685 0.000000 26 C 8.907661 3.020791 11.032396 1.398810 9.207551 27 C 8.111490 3.764151 9.684025 1.398536 7.999562 28 C 9.985951 4.400318 12.127091 2.417286 10.082401 29 C 9.280317 4.943581 10.909292 2.417777 8.988168 30 C 10.159244 5.203886 12.076002 2.792550 9.986335 31 C 11.412284 6.607490 13.340245 4.219541 11.096493 32 H 4.768279 4.222754 4.825174 5.677405 5.909050 33 H 3.240020 3.777745 6.089208 4.646061 3.879408 34 H 2.643093 4.398640 5.188977 5.923308 4.126215 35 H 6.313823 4.841994 5.709860 4.819754 6.491900 36 H 5.974144 5.788544 4.302599 6.341008 6.424101 37 H 6.864553 4.693787 5.912121 5.331247 7.509908 38 H 3.744707 5.587992 5.046301 5.588218 3.223237 39 H 4.671408 7.182135 3.363702 7.315515 4.221522 40 H 4.585874 8.498535 2.156134 9.954776 5.815713 41 H 5.639068 9.353118 2.136565 9.739184 5.283306 42 H 1.077135 6.816058 4.893444 8.224466 3.142609 43 H 7.505034 1.076258 9.765650 2.938771 8.437285 44 H 3.126886 8.501781 5.732302 8.719270 1.077002 45 H 9.007689 2.723255 11.278552 2.156183 9.526638 46 H 7.524578 4.024158 8.780415 2.138874 7.309374 47 H 10.823538 5.059515 13.114784 3.397059 10.978030 48 H 9.645281 5.881633 11.057956 3.397750 9.138266 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799707 6.115557 8.060042 7.489737 8.366107 33 H 5.697485 4.984070 6.802431 6.215257 7.030189 34 H 6.919438 6.431188 8.153807 7.742790 8.521791 35 H 6.168260 4.571794 7.093150 5.752133 6.919116 36 H 7.648414 6.265829 8.688126 7.493896 8.624610 37 H 6.513107 5.466391 7.587189 6.705912 7.675115 38 H 6.888436 5.279121 7.749995 6.355837 7.521717 39 H 8.694033 6.916202 9.573258 7.985590 9.262332 40 H 11.120170 10.203257 12.349183 11.527121 12.540348 41 H 11.113086 9.382157 12.035771 10.451002 11.738708 42 H 9.184604 8.609239 10.342363 9.833581 10.642256 43 H 2.912384 4.307189 4.245364 5.305694 5.284010 44 H 9.821006 8.469870 10.594107 9.349917 10.381447 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141849 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347404 3.321929 0.000000 34 H 9.890947 2.564460 1.773120 0.000000 35 H 8.154590 3.051489 4.236472 4.682865 0.000000 36 H 9.893362 2.504638 4.716477 4.516014 1.771004 37 H 8.972765 2.479602 4.892105 4.822745 1.768409 38 H 8.692914 4.021730 2.539358 3.480365 3.449258 39 H 10.407867 4.271538 4.487457 4.651993 3.446748 40 H 13.893065 4.515336 6.118425 4.701977 6.465978 41 H 12.875875 5.759311 6.552776 6.205849 5.491415 42 H 11.941627 4.685883 3.632956 2.541506 6.705532 43 H 6.617418 5.156685 4.593965 5.158958 5.900070 44 H 11.403732 6.843408 4.766235 5.174156 7.101238 45 H 4.570839 6.836189 5.865061 6.895718 6.652769 46 H 4.586158 5.541064 4.534900 5.966307 3.686416 47 H 2.666694 8.938639 7.669731 8.971539 8.119368 48 H 2.667234 8.011646 6.727905 8.300409 5.950381 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930610 4.789796 0.000000 39 H 3.049340 4.601046 2.388798 0.000000 40 H 4.991471 6.190295 5.969475 4.938538 0.000000 41 H 4.431847 6.197462 4.713954 2.494737 4.285381 42 H 6.209061 6.989451 4.556527 5.338194 4.226665 43 H 6.830713 5.667184 6.563018 8.233770 9.336171 44 H 7.100964 8.264488 3.740772 4.579046 6.583822 45 H 7.983019 6.760842 7.385023 9.195127 11.159213 46 H 5.409514 4.816152 4.412950 5.909709 9.447306 47 H 9.682685 8.515716 8.761898 10.623763 13.249888 48 H 7.714804 7.085938 6.473710 7.966021 11.864690 41 42 43 44 45 41 H 0.000000 42 H 6.128455 0.000000 43 H 10.391952 7.462607 0.000000 44 H 5.479783 4.155134 9.288941 0.000000 45 H 11.553211 9.164793 2.250793 10.217532 0.000000 46 H 8.368590 8.082362 4.773561 7.752227 4.281212 47 H 13.082178 11.134986 4.694807 11.497476 2.449593 48 H 10.391722 10.284546 6.323473 9.390728 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897522 0.0621768 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1215986466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0817760662 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3458 795. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2330 2222. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000684 -0.000003360 -0.000002036 2 9 0.000000409 -0.000003622 -0.000000906 3 9 0.000000265 -0.000000243 -0.000000784 4 8 -0.000000204 0.000001371 0.000000623 5 7 -0.000000742 -0.000001874 0.000003129 6 7 0.000000296 0.000000172 -0.000001446 7 7 -0.000000870 -0.000000201 0.000003976 8 7 -0.000001154 -0.000002497 0.000005217 9 7 -0.000000469 0.000005300 0.000000765 10 6 0.000000061 -0.000000371 0.000000014 11 6 0.000000462 -0.000000674 -0.000002002 12 6 -0.000000226 -0.000001968 0.000001323 13 6 0.000000153 -0.000000320 -0.000000182 14 6 0.000000753 0.000001054 -0.000003242 15 6 0.000000544 -0.000001037 -0.000001828 16 6 0.000000093 -0.000001966 -0.000000771 17 6 -0.000000100 0.000001354 -0.000000042 18 6 0.000000241 -0.000000608 -0.000001331 19 6 0.000000293 -0.000001963 -0.000000987 20 6 -0.000000092 0.000001378 -0.000000119 21 6 -0.000000809 -0.000003066 0.000003671 22 6 0.000000466 -0.000002522 -0.000001531 23 6 0.000000189 -0.000000286 -0.000000519 24 6 0.000000192 0.000000669 -0.000000918 25 6 -0.000001288 -0.000000621 0.000005289 26 6 0.000000286 -0.000000003 -0.000000841 27 6 -0.000000017 0.000002568 -0.000000496 28 6 0.000000107 0.000001218 -0.000000578 29 6 -0.000000079 0.000003762 0.000000026 30 6 -0.000000128 0.000003078 -0.000000037 31 6 -0.000000211 0.000004359 0.000000361 32 1 0.000000695 -0.000001941 -0.000002528 33 1 -0.000000343 -0.000001684 0.000001700 34 1 -0.000000049 -0.000003336 0.000000757 35 1 0.000000560 0.000002283 -0.000002699 36 1 0.000000763 0.000001334 -0.000003385 37 1 0.000001093 0.000000740 -0.000004628 38 1 -0.000000536 0.000001520 0.000001927 39 1 -0.000000178 0.000002635 0.000000359 40 1 0.000000468 -0.000003265 -0.000001269 41 1 -0.000000115 0.000002702 0.000000044 42 1 -0.000000549 -0.000004480 0.000003042 43 1 0.000000538 -0.000003443 -0.000001653 44 1 -0.000001555 0.000000373 0.000006347 45 1 0.000000357 -0.000001473 -0.000001237 46 1 -0.000000038 0.000003064 -0.000000404 47 1 0.000000088 0.000000661 -0.000000504 48 1 -0.000000304 0.000005230 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006347 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000034 Search for a local minimum. Step number 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= 4.37D-11 DEPred=-3.86D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.40630142D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 -0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 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D83 3.13576 0.00000 0.00000 -0.00000 -0.00000 3.13576 D84 -0.00600 0.00000 0.00000 -0.00000 -0.00000 -0.00600 D85 0.00376 0.00000 0.00000 0.00000 0.00000 0.00377 D86 -3.13806 -0.00000 0.00000 -0.00000 -0.00000 -3.13807 D87 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D88 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D89 -3.05523 -0.00000 0.00000 -0.00003 -0.00003 -3.05526 D90 0.08622 -0.00000 0.00000 -0.00003 -0.00003 0.08619 D91 0.08977 -0.00000 0.00000 -0.00004 -0.00004 0.08974 D92 -3.05197 -0.00000 0.00000 -0.00004 -0.00004 -3.05200 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D95 -0.00295 0.00000 0.00000 -0.00000 -0.00000 -0.00295 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13976 0.00000 0.00000 0.00000 0.00000 3.13977 D98 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D99 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13887 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0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 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 0.000036 0.000004 NO Predicted change in Energy=-1.336356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573153 2.602394 2 9 0 -3.555967 -0.942278 1.735040 3 9 0 -6.925336 -0.954859 -1.503815 4 8 0 -0.782270 0.312689 -1.216026 5 7 0 -2.180286 1.986194 0.808052 6 7 0 1.562387 -1.045277 0.237842 7 7 0 -1.971439 2.726876 -0.301218 8 7 0 -3.793189 3.458421 0.801930 9 7 0 8.655582 0.780392 -1.744308 10 6 0 -1.502349 -0.185899 -0.116563 11 6 0 -0.864620 -1.548206 0.272392 12 6 0 -1.373806 0.812791 1.053183 13 6 0 -2.968283 -0.396082 -0.486351 14 6 0 -0.773469 -2.475647 -0.936039 15 6 0 0.490712 -1.367161 0.889012 16 6 0 -3.929218 -0.766706 0.446876 17 6 0 -3.407846 -0.222469 -1.795839 18 6 0 2.654877 -0.936538 1.066531 19 6 0 -5.260993 -0.960869 0.140617 20 6 0 -4.735422 -0.407285 -2.156524 21 6 0 -3.275430 2.425732 1.441466 22 6 0 2.395061 -1.185962 2.386777 23 6 0 -5.638974 -0.773571 -1.176852 24 6 0 3.951080 -0.572953 0.484810 25 6 0 -2.963683 3.596884 -0.256565 26 6 0 5.120254 -0.544670 1.252209 27 6 0 4.025844 -0.245113 -0.872700 28 6 0 6.330431 -0.196259 0.684970 29 6 0 5.231513 0.103996 -1.451134 30 6 0 6.392603 0.130800 -0.673654 31 6 0 7.641071 0.489368 -1.264468 32 1 0 -1.520554 -1.988214 1.024422 33 1 0 -0.330058 1.111110 1.134387 34 1 0 -1.696962 0.379132 1.994468 35 1 0 -0.096416 -2.052499 -1.673593 36 1 0 -1.753601 -2.609438 -1.390733 37 1 0 -0.395699 -3.450301 -0.632514 38 1 0 -1.018346 1.250869 -1.305909 39 1 0 -2.679189 0.058518 -2.541328 40 1 0 -5.972365 -1.243664 0.900832 41 1 0 -5.069642 -0.271735 -3.174083 42 1 0 -3.644191 1.973889 2.347046 43 1 0 3.069484 -1.163950 3.225228 44 1 0 -3.084421 4.355393 -1.011561 45 1 0 5.089825 -0.802481 2.301319 46 1 0 3.122190 -0.267656 -1.463141 47 1 0 7.229050 -0.178178 1.284233 48 1 0 5.281155 0.356834 -2.500336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720036 4.673648 0.000000 4 O 4.523458 4.239944 6.279073 0.000000 5 N 4.942805 3.365672 6.042352 2.975224 0.000000 6 N 2.557727 5.333831 8.665044 3.074934 4.850005 7 N 5.855484 4.485506 6.288284 2.842410 1.350076 8 N 7.009345 4.504788 5.882503 4.799314 2.183792 9 N 9.330047 12.813875 15.679093 9.464189 11.197524 10 C 3.789006 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122473 6.343441 2.384345 3.809185 12 C 3.545639 2.882191 6.362571 2.397776 1.444774 13 C 4.969486 2.361838 4.123801 2.411107 2.823412 14 C 3.953882 4.150684 6.362440 2.802371 4.992896 15 C 1.743993 4.155948 7.803421 2.978853 4.287864 16 C 5.207841 1.352592 3.580129 3.719357 3.281412 17 C 6.196307 3.606545 3.604776 2.741574 3.628407 18 C 2.534033 6.246721 9.919047 4.310987 5.655791 19 C 6.517455 2.334446 2.339707 4.849885 4.315252 20 C 7.349437 4.101414 2.349807 4.126779 4.587611 21 C 5.786418 3.392400 5.781426 4.212252 1.339309 22 C 1.710950 5.991568 10.102471 5.032056 5.786947 23 C 7.459579 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619399 11.063314 5.107036 6.651870 25 C 6.974149 4.992121 6.161874 4.057717 2.083613 26 C 4.695260 8.698738 12.363663 6.455001 7.739537 27 C 4.961883 8.047994 10.992288 4.852523 6.805858 28 C 6.066075 9.969958 13.456657 7.379928 8.786954 29 C 6.276552 9.405647 12.202988 6.021994 7.973791 30 C 6.749782 10.292101 13.387880 7.197642 8.895637 31 C 8.172933 11.679911 14.639785 8.425333 10.148639 32 H 2.789930 2.396220 6.055698 3.295273 4.034598 33 H 3.242021 3.870875 7.397704 2.523176 2.072585 34 H 3.183078 2.295502 6.430662 3.338914 2.055196 35 H 4.383791 4.981954 6.918655 2.504770 5.178041 36 H 4.821774 3.974720 5.431138 3.084287 5.112391 37 H 3.909453 4.677904 7.044328 3.827534 5.900462 38 H 5.133277 4.527337 6.308481 0.971594 2.521832 39 H 6.389696 4.478577 4.486996 2.327945 3.896561 40 H 6.934938 2.574047 2.602669 5.817251 4.982013 41 H 8.297134 5.180765 2.588447 4.749431 5.413318 42 H 5.647106 2.981001 5.845734 4.862681 2.124070 43 H 2.443399 6.794587 11.059114 6.061453 6.582267 44 H 7.928031 5.985940 6.572193 4.656733 3.121146 45 H 4.425355 8.665445 12.604220 6.935187 7.928497 46 H 4.888332 7.435136 10.071081 3.955082 6.193093 47 H 6.764523 10.821445 14.447252 8.406753 9.666792 48 H 7.096622 9.885384 12.317143 6.198106 8.323061 6 7 8 9 10 6 N 0.000000 7 N 5.196888 0.000000 8 N 7.020234 2.251859 0.000000 9 N 7.587846 10.899765 12.985649 0.000000 10 C 3.202614 2.956078 4.401437 10.332803 0.000000 11 C 2.478809 4.453134 5.824366 10.006183 1.553662 12 C 3.569093 2.419770 3.593870 10.412283 1.543442 13 C 4.633884 3.283419 4.146967 11.750778 1.526396 14 C 2.979962 5.376278 6.881309 10.008101 2.538848 15 C 1.294650 4.923411 6.453343 8.843724 2.525639 16 C 5.502637 4.074022 4.242200 12.867478 2.558221 17 C 5.432871 3.604967 4.521708 12.105151 2.540123 18 C 1.375531 6.057568 7.807895 6.845227 4.386991 19 C 6.824594 4.961436 4.703393 14.151183 3.846313 20 C 6.767748 4.572169 4.958219 13.449888 3.829258 21 C 6.074627 2.197278 1.320426 12.458145 3.520212 22 C 2.308910 6.449957 7.897878 7.754130 4.738844 23 C 7.344030 5.144966 5.023172 14.389967 4.310597 24 C 2.447435 6.825170 8.736490 5.378926 5.500122 25 C 6.502261 1.320401 1.351911 12.047960 4.057653 26 C 3.733359 7.962930 9.781460 4.820109 6.772084 27 C 2.818189 6.717642 8.812368 4.821393 5.579979 28 C 4.863641 8.856541 10.763738 3.501652 7.873690 29 C 4.199518 7.751407 9.888059 3.502529 6.870954 30 C 5.054203 8.765586 10.816689 2.586377 7.920916 31 C 6.446896 9.916382 11.992814 1.159385 9.239902 32 H 3.318488 4.918606 5.905947 10.903430 2.133194 33 H 3.005852 2.713999 4.196865 9.441292 2.149738 34 H 3.967118 3.295058 3.911308 11.014291 2.193989 35 H 2.723913 5.314277 7.082696 9.199333 2.808057 36 H 4.011812 5.450756 6.766580 10.952947 2.749578 37 H 3.221142 6.383590 7.831412 10.052887 3.485283 38 H 3.783601 2.023953 4.125048 9.695279 1.926942 39 H 5.189712 3.555157 4.896705 11.385665 2.706322 40 H 7.566466 5.763465 5.183454 15.002347 4.704786 41 H 7.498227 5.181108 5.599292 13.839545 4.699083 42 H 6.377504 3.221551 2.147886 13.017221 3.914274 43 H 3.348119 7.279097 8.621773 7.725364 5.746809 44 H 7.233330 2.096517 2.143750 12.294113 4.891554 45 H 4.093862 8.312099 9.965510 5.620250 7.048622 46 H 2.435369 6.021822 8.175369 5.638785 4.817293 47 H 5.827338 9.777627 11.616679 3.482228 8.843055 48 H 4.826258 7.940613 10.142412 3.483926 7.210607 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889888 3.056799 0.000000 15 C 1.499975 2.873251 3.846981 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845996 4.482389 17 C 3.535981 3.650481 1.392163 3.571556 4.870062 18 C 3.659461 4.392108 5.858623 4.258250 2.213720 19 C 4.437389 4.369081 2.443070 4.857120 5.814403 20 C 4.710036 4.805338 2.431539 4.633009 6.124470 21 C 4.792800 2.523592 3.431247 5.994652 5.373554 22 C 3.902226 4.469659 6.135490 4.769064 2.429543 23 C 5.049240 5.067668 2.784220 5.160252 6.495629 24 C 4.918050 5.531523 6.989422 5.287761 3.573275 25 C 5.581919 3.463282 3.999575 6.491098 6.155237 26 C 6.147020 6.637404 8.274606 6.576707 4.716043 27 C 5.189020 5.829615 7.006417 5.292702 4.106066 28 C 7.332581 7.778755 9.374327 7.634702 5.959443 29 C 6.546996 7.099594 8.271490 6.555889 5.487784 30 C 7.508752 7.985248 9.377573 7.629875 6.286344 31 C 8.880340 9.313652 10.674637 8.927690 7.694921 32 H 1.090598 2.804994 2.629303 2.153864 2.109321 33 H 2.846183 1.088576 3.443639 4.165105 2.622156 34 H 2.715322 1.085590 2.893385 4.194100 3.009567 35 H 2.152047 4.156551 3.521488 1.086941 2.716864 36 H 2.163905 4.222395 2.681847 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425609 2.680742 3.752825 3.734839 39 H 3.713656 3.897880 2.124422 3.553971 4.883448 40 H 5.155264 5.039739 3.415726 5.649815 6.464268 41 H 5.584781 5.718844 3.413953 5.321952 6.973252 42 H 4.943213 2.859524 3.755230 6.230414 5.512341 43 H 4.933971 5.326172 7.128820 5.814205 3.485580 44 H 6.436500 4.442904 4.781825 7.211748 7.010091 45 H 6.334672 6.778308 8.536355 6.903490 4.844100 46 H 4.532829 5.264335 6.169641 4.508793 3.696783 47 H 8.270931 8.662825 10.352201 8.616744 6.853837 48 H 7.006265 7.558035 8.525036 6.865015 6.116222 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742378 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407097 4.184572 6.827443 4.135666 4.806568 22 C 6.628386 7.217779 1.368491 7.981921 8.490684 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882771 7.712198 1.466539 9.226659 9.080717 25 C 4.524158 4.141751 7.339667 5.119424 4.773078 26 C 9.087948 9.062169 2.503223 10.448883 10.429415 27 C 8.080616 7.490825 2.473507 9.369336 8.856314 28 C 10.278253 10.049335 3.768727 11.629362 11.426799 29 C 9.395720 8.652394 3.749720 10.665847 10.004937 30 C 10.421184 9.870810 4.258879 11.732905 11.239278 31 C 11.763418 11.084567 5.685850 13.059123 12.440954 32 H 2.761757 3.825389 4.306044 3.978371 4.790942 33 H 4.117380 4.453923 3.620401 5.440110 5.704634 34 H 2.948042 4.201842 4.640103 4.234936 5.203982 35 H 4.565087 3.785436 4.040205 5.581744 4.945738 36 H 3.392017 2.932279 5.317088 4.167086 3.785124 37 H 4.566456 4.565661 4.302531 5.519609 5.515047 38 H 3.951714 2.849643 4.889355 4.998427 4.158086 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347051 4.695034 7.056101 4.011880 5.209887 43 H 7.540482 8.249443 2.209885 8.885545 9.510644 44 H 5.392274 4.655804 8.078523 5.858978 5.169125 45 H 9.207788 9.451641 2.733431 10.575119 10.796482 46 H 7.322538 6.538662 2.658011 8.563313 7.889381 47 H 11.205109 11.073950 4.641720 12.566688 12.451502 48 H 9.735469 8.736741 4.614400 10.947504 10.051562 21 22 23 24 25 21 C 0.000000 22 C 6.789140 0.000000 23 C 4.762087 8.798594 0.000000 24 C 7.882243 2.532677 9.735015 0.000000 25 C 2.086167 7.653693 5.206245 8.108707 0.000000 26 C 8.907672 3.020791 11.032395 1.398810 9.207546 27 C 8.111559 3.764152 9.684033 1.398536 7.999628 28 C 9.985975 4.400317 12.127091 2.417286 10.082410 29 C 9.280392 4.943583 10.909301 2.417778 8.988242 30 C 10.159297 5.203887 12.076007 2.792551 9.986380 31 C 11.412344 6.607491 13.340251 4.219542 11.096546 32 H 4.768274 4.222755 4.825179 5.677405 5.909050 33 H 3.240023 3.777737 6.089207 4.646091 3.879407 34 H 2.643094 4.398645 5.188975 5.923336 4.126216 35 H 6.313816 4.841999 5.709848 4.819750 6.491896 36 H 5.974132 5.788547 4.302589 6.341003 6.424100 37 H 6.864547 4.693793 5.912117 5.331232 7.509907 38 H 3.744703 5.587972 5.046307 5.588220 3.223235 39 H 4.671387 7.182129 3.363702 7.315514 4.221507 40 H 4.585871 8.498541 2.156133 9.954783 5.815724 41 H 5.639044 9.353116 2.136565 9.739182 5.283293 42 H 1.077135 6.816070 4.893420 8.224504 3.142609 43 H 7.505036 1.076258 9.765652 2.938771 8.437270 44 H 3.126886 8.501767 5.732306 8.719289 1.077002 45 H 9.007674 2.723254 11.278548 2.156183 9.526603 46 H 7.524668 4.024161 8.780427 2.138874 7.309470 47 H 10.823548 5.059514 13.114781 3.397059 10.978022 48 H 9.645377 5.881635 11.057967 3.397750 9.138369 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489735 8.366106 33 H 5.697490 4.984137 6.802448 6.215325 7.030234 34 H 6.919450 6.431239 8.153827 7.742844 8.521830 35 H 6.168267 4.571772 7.093152 5.752111 6.919106 36 H 7.648418 6.265811 8.688127 7.493877 8.624601 37 H 6.513111 5.466349 7.587185 6.705869 7.675091 38 H 6.888421 5.279156 7.749988 6.355875 7.521733 39 H 8.694025 6.916212 9.573253 7.985599 9.262334 40 H 11.120174 10.203270 12.349188 11.527134 12.540359 41 H 11.113080 9.382161 12.035766 10.451006 11.738706 42 H 9.184623 8.609307 10.342394 9.833656 10.642313 43 H 2.912382 4.307192 4.245363 5.305697 5.284012 44 H 9.820996 8.469935 10.594111 9.349992 10.381490 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347453 3.321924 0.000000 34 H 9.890989 2.564457 1.773120 0.000000 35 H 8.154580 3.051489 4.236479 4.682867 0.000000 36 H 9.893352 2.504637 4.716480 4.516010 1.771004 37 H 8.972738 2.479603 4.892108 4.822746 1.768408 38 H 8.692934 4.021731 2.539354 3.480364 3.449259 39 H 10.407870 4.271547 4.487454 4.651990 3.446748 40 H 13.893077 4.515336 6.118426 4.701977 6.465962 41 H 12.875874 5.759320 6.552772 6.205845 5.491408 42 H 11.941690 4.685876 3.632961 2.541508 6.705523 43 H 6.617419 5.156686 4.593953 5.158961 5.900075 44 H 11.403783 6.843409 4.766233 5.174157 7.101234 45 H 4.570839 6.836193 5.865040 6.895711 6.652786 46 H 4.586158 5.541061 4.534993 5.966373 3.686377 47 H 2.666694 8.938641 7.669735 8.971550 8.119376 48 H 2.667234 8.011642 6.727990 8.300474 5.950349 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930619 4.789797 0.000000 39 H 3.049355 4.601055 2.388799 0.000000 40 H 4.991451 6.190283 5.969482 4.938538 0.000000 41 H 4.431852 6.197467 4.713957 2.494737 4.285381 42 H 6.209042 6.989443 4.556523 5.338172 4.226651 43 H 6.830716 5.667192 6.562996 8.233762 9.336178 44 H 7.100966 8.264488 3.740771 4.579032 6.583837 45 H 7.983033 6.760865 7.384991 9.195114 11.159214 46 H 5.409484 4.816089 4.413012 5.909727 9.447322 47 H 9.682691 8.515721 8.761881 10.623754 13.249892 48 H 7.714776 7.085881 6.473768 7.966037 11.864706 41 42 43 44 45 41 H 0.000000 42 H 6.128426 0.000000 43 H 10.391949 7.462619 0.000000 44 H 5.479773 4.155134 9.288922 0.000000 45 H 11.553202 9.164789 2.250787 10.217491 0.000000 46 H 8.368599 8.082447 4.773565 7.752323 4.281213 47 H 13.082170 11.135005 4.694805 11.497461 2.449593 48 H 10.391729 10.284638 6.323477 9.390835 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897529 0.0621765 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1210188815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0811962937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2330 2222. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000620 -0.000003306 -0.000002126 2 9 0.000000281 -0.000003582 -0.000001042 3 9 0.000000196 -0.000000251 -0.000000778 4 8 -0.000000232 0.000001525 0.000000640 5 7 -0.000000493 -0.000001905 0.000002910 6 7 0.000000431 0.000000267 -0.000001417 7 7 -0.000001128 -0.000000471 0.000004095 8 7 -0.000001049 -0.000002199 0.000005139 9 7 -0.000000350 0.000005386 0.000000720 10 6 0.000000012 -0.000000238 -0.000000078 11 6 0.000000493 -0.000000702 -0.000001912 12 6 -0.000000258 -0.000001703 0.000001441 13 6 -0.000000037 -0.000000329 -0.000000280 14 6 0.000000735 0.000000938 -0.000003295 15 6 0.000000421 -0.000001152 -0.000001690 16 6 0.000000289 -0.000001971 -0.000000593 17 6 -0.000000020 0.000001333 0.000000079 18 6 0.000000301 -0.000000595 -0.000001204 19 6 0.000000462 -0.000001955 -0.000000746 20 6 0.000000020 0.000001391 -0.000000191 21 6 -0.000000728 -0.000003315 0.000003689 22 6 0.000000581 -0.000002548 -0.000001737 23 6 0.000000058 -0.000000259 -0.000000776 24 6 0.000000227 0.000000649 -0.000000788 25 6 -0.000001314 -0.000000573 0.000005262 26 6 0.000000231 -0.000000030 -0.000000902 27 6 0.000000038 0.000002599 -0.000000537 28 6 0.000000015 0.000001129 -0.000000338 29 6 -0.000000270 0.000003776 -0.000000060 30 6 -0.000000127 0.000003117 -0.000000052 31 6 -0.000000285 0.000004266 0.000000372 32 1 0.000000708 -0.000001937 -0.000002544 33 1 -0.000000356 -0.000001681 0.000001743 34 1 -0.000000032 -0.000003397 0.000000706 35 1 0.000000587 0.000002306 -0.000002736 36 1 0.000000800 0.000001347 -0.000003359 37 1 0.000001089 0.000000754 -0.000004628 38 1 -0.000000558 0.000001371 0.000001943 39 1 -0.000000204 0.000002625 0.000000385 40 1 0.000000392 -0.000003275 -0.000001230 41 1 -0.000000129 0.000002691 0.000000036 42 1 -0.000000597 -0.000004532 0.000003100 43 1 0.000000542 -0.000003451 -0.000001684 44 1 -0.000001548 0.000000365 0.000006350 45 1 0.000000369 -0.000001483 -0.000001293 46 1 0.000000004 0.000003094 -0.000000406 47 1 0.000000108 0.000000646 -0.000000511 48 1 -0.000000298 0.000005261 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006350 RMS 0.000001918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000048 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -2.00D-11 DEPred=-1.34D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.01889752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92979 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88989 0.00000 0.00000 0.00000 0.00000 1.88989 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 -0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 -0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92432 0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 0.00000 0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A79 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A80 2.09160 0.00000 0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 -0.00000 0.00000 -0.00000 -0.00000 0.00555 D2 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13680 0.00000 0.00000 -0.00000 -0.00000 3.13680 D5 -2.88293 -0.00000 0.00000 -0.00001 -0.00001 -2.88294 D6 -0.80603 -0.00000 0.00000 -0.00001 -0.00001 -0.80604 D7 1.31714 -0.00000 0.00000 -0.00001 -0.00001 1.31713 D8 3.02620 0.00000 0.00000 0.00001 0.00001 3.02620 D9 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D10 -1.01322 0.00000 0.00000 0.00001 0.00001 -1.01321 D11 1.06158 0.00000 0.00000 0.00001 0.00001 1.06159 D12 3.12967 0.00000 0.00000 0.00001 0.00001 3.12968 D13 1.96782 0.00000 0.00000 0.00002 0.00002 1.96784 D14 -2.24056 0.00000 0.00000 0.00002 0.00002 -2.24054 D15 -0.17247 0.00000 0.00000 0.00002 0.00002 -0.17245 D16 -0.02138 -0.00000 0.00000 -0.00000 -0.00000 -0.02138 D17 3.12590 -0.00000 0.00000 -0.00000 -0.00000 3.12590 D18 -3.01538 -0.00000 0.00000 -0.00001 -0.00001 -3.01538 D19 0.13191 -0.00000 0.00000 -0.00001 -0.00001 0.13190 D20 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D21 3.13031 0.00000 0.00000 0.00000 0.00000 3.13032 D22 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D23 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D24 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D25 3.13205 -0.00000 0.00000 -0.00000 -0.00000 3.13205 D26 0.01740 0.00000 0.00000 0.00000 0.00000 0.01740 D27 -3.13018 0.00000 0.00000 0.00000 0.00000 -3.13018 D28 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D29 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D30 -0.91864 0.00000 0.00000 0.00001 0.00001 -0.91864 D31 1.23423 0.00000 0.00000 0.00001 0.00001 1.23423 D32 -2.99909 0.00000 0.00000 0.00001 0.00001 -2.99908 D33 -2.97988 0.00000 0.00000 0.00001 0.00001 -2.97987 D34 -0.82701 0.00000 0.00000 0.00001 0.00001 -0.82700 D35 1.22286 0.00000 0.00000 0.00001 0.00001 1.22287 D36 1.17620 0.00000 0.00000 0.00001 0.00001 1.17620 D37 -2.95412 -0.00000 0.00000 0.00001 0.00001 -2.95411 D38 -0.90425 0.00000 0.00000 0.00001 0.00001 -0.90424 D39 1.28842 -0.00000 0.00000 0.00000 0.00000 1.28843 D40 -0.79379 0.00000 0.00000 0.00000 0.00000 -0.79379 D41 -2.89761 -0.00000 0.00000 0.00000 0.00000 -2.89761 D42 -2.94919 -0.00000 0.00000 0.00000 0.00000 -2.94919 D43 1.25178 -0.00000 0.00000 0.00000 0.00000 1.25178 D44 -0.85204 -0.00000 0.00000 0.00000 0.00000 -0.85204 D45 -0.83386 -0.00000 0.00000 0.00000 0.00000 -0.83386 D46 -2.91608 0.00000 0.00000 0.00000 0.00000 -2.91608 D47 1.26329 0.00000 0.00000 0.00000 0.00000 1.26329 D48 -3.03771 0.00000 0.00000 0.00001 0.00001 -3.03770 D49 0.10450 0.00000 0.00000 0.00001 0.00001 0.10451 D50 1.18643 0.00000 0.00000 0.00001 0.00001 1.18644 D51 -1.95455 0.00000 0.00000 0.00001 0.00001 -1.95454 D52 -0.93475 -0.00000 0.00000 0.00001 0.00001 -0.93474 D53 2.20746 -0.00000 0.00000 0.00001 0.00001 2.20746 D54 1.12727 0.00000 0.00000 0.00000 0.00000 1.12727 D55 -0.97175 0.00000 0.00000 0.00000 0.00000 -0.97174 D56 -3.06665 0.00000 0.00000 0.00000 0.00000 -3.06664 D57 -1.03969 -0.00000 0.00000 0.00000 0.00000 -1.03969 D58 -3.13871 -0.00000 0.00000 0.00000 0.00000 -3.13870 D59 1.04958 -0.00000 0.00000 0.00000 0.00000 1.04958 D60 -3.11192 0.00000 0.00000 0.00000 0.00000 -3.11192 D61 1.07225 0.00000 0.00000 0.00000 0.00000 1.07225 D62 -1.02266 0.00000 0.00000 0.00000 0.00000 -1.02265 D63 1.84809 0.00000 0.00000 0.00002 0.00002 1.84811 D64 -1.28615 0.00000 0.00000 0.00002 0.00002 -1.28613 D65 -2.27360 0.00000 0.00000 0.00002 0.00002 -2.27359 D66 0.87535 0.00000 0.00000 0.00002 0.00002 0.87536 D67 -0.18329 0.00000 0.00000 0.00002 0.00002 -0.18327 D68 2.96566 0.00000 0.00000 0.00002 0.00002 2.96568 D69 0.00602 0.00000 0.00000 -0.00000 -0.00000 0.00602 D70 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D71 -3.13616 0.00000 0.00000 -0.00000 -0.00000 -3.13616 D72 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D73 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D74 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D75 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00094 D76 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D77 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D78 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00248 D79 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D80 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D81 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D84 -0.00600 0.00000 0.00000 0.00000 0.00000 -0.00600 D85 0.00377 -0.00000 0.00000 -0.00000 -0.00000 0.00376 D86 -3.13807 -0.00000 0.00000 0.00000 0.00000 -3.13806 D87 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D88 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D89 -3.05526 0.00000 0.00000 0.00002 0.00002 -3.05524 D90 0.08619 0.00000 0.00000 0.00002 0.00002 0.08621 D91 0.08974 0.00000 0.00000 0.00002 0.00002 0.08976 D92 -3.05200 0.00000 0.00000 0.00002 0.00002 -3.05198 D93 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D95 -0.00295 -0.00000 0.00000 0.00000 0.00000 -0.00295 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D98 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D99 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D100 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D102 0.00939 0.00000 0.00000 0.00000 0.00000 0.00940 D103 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13205 0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.058438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573181 2.602390 2 9 0 -3.555964 -0.942250 1.735049 3 9 0 -6.925345 -0.954851 -1.503793 4 8 0 -0.782273 0.312669 -1.216043 5 7 0 -2.180269 1.986193 0.808032 6 7 0 1.562382 -1.045280 0.237843 7 7 0 -1.971435 2.726860 -0.301250 8 7 0 -3.793156 3.458439 0.801924 9 7 0 8.655569 0.780441 -1.744289 10 6 0 -1.502347 -0.185908 -0.116572 11 6 0 -0.864624 -1.548215 0.272390 12 6 0 -1.373792 0.812790 1.053166 13 6 0 -2.968285 -0.396086 -0.486351 14 6 0 -0.773474 -2.475662 -0.936037 15 6 0 0.490709 -1.367173 0.889010 16 6 0 -3.929218 -0.766692 0.446885 17 6 0 -3.407851 -0.222488 -1.795840 18 6 0 2.654873 -0.936549 1.066532 19 6 0 -5.260996 -0.960850 0.140633 20 6 0 -4.735430 -0.407301 -2.156518 21 6 0 -3.275397 2.425751 1.441461 22 6 0 2.395059 -1.185989 2.386776 23 6 0 -5.638981 -0.773567 -1.176838 24 6 0 3.951075 -0.572954 0.484815 25 6 0 -2.963668 3.596881 -0.256588 26 6 0 5.120253 -0.544701 1.252208 27 6 0 4.025832 -0.245071 -0.872686 28 6 0 6.330428 -0.196279 0.684972 29 6 0 5.231499 0.104050 -1.451116 30 6 0 6.392593 0.130824 -0.673642 31 6 0 7.641059 0.489405 -1.264452 32 1 0 -1.520560 -1.988217 1.024421 33 1 0 -0.330043 1.111104 1.134361 34 1 0 -1.696944 0.379139 1.994456 35 1 0 -0.096418 -2.052521 -1.673591 36 1 0 -1.753606 -2.609450 -1.390733 37 1 0 -0.395710 -3.450317 -0.632506 38 1 0 -1.018351 1.250848 -1.305935 39 1 0 -2.679195 0.058484 -2.541335 40 1 0 -5.972368 -1.243630 0.900854 41 1 0 -5.069652 -0.271762 -3.174078 42 1 0 -3.644147 1.973921 2.347052 43 1 0 3.069483 -1.163984 3.225226 44 1 0 -3.084411 4.355383 -1.011590 45 1 0 5.089829 -0.802547 2.301309 46 1 0 3.122173 -0.267592 -1.463122 47 1 0 7.229052 -0.178221 1.284230 48 1 0 5.281136 0.356921 -2.500311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720032 4.673647 0.000000 4 O 4.523473 4.239945 6.279072 0.000000 5 N 4.942820 3.365662 6.042352 2.975224 0.000000 6 N 2.557727 5.333827 8.665044 3.074933 4.849988 7 N 5.855505 4.485490 6.288270 2.842406 1.350076 8 N 7.009356 4.504780 5.882523 4.799321 2.183792 9 N 9.330047 12.813860 15.679093 9.464180 11.197481 10 C 3.789015 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122480 6.343442 2.384346 3.809184 12 C 3.545653 2.882187 6.362573 2.397776 1.444774 13 C 4.969489 2.361838 4.123801 2.411106 2.823411 14 C 3.953874 4.150699 6.362447 2.802369 4.992895 15 C 1.743993 4.155948 7.803421 2.978859 4.287861 16 C 5.207841 1.352592 3.580129 3.719357 3.281406 17 C 6.196309 3.606545 3.604776 2.741573 3.628412 18 C 2.534032 6.246715 9.919047 4.310993 5.655780 19 C 6.517453 2.334446 2.339708 4.849885 4.315247 20 C 7.349437 4.101414 2.349807 4.126778 4.587615 21 C 5.786427 3.392394 5.781445 4.212258 1.339309 22 C 1.710950 5.991564 10.102470 5.032069 5.786952 23 C 7.459577 3.584201 1.339588 4.976852 4.849605 24 C 3.972344 7.619390 11.063314 5.107037 6.651848 25 C 6.974167 4.992108 6.161872 4.057720 2.083613 26 C 4.695260 8.698732 12.363665 6.455010 7.739532 27 C 4.961883 8.047979 10.992287 4.852508 6.805810 28 C 6.066075 9.969950 13.456659 7.379933 8.786940 29 C 6.276552 9.405631 12.202987 6.021978 7.973739 30 C 6.749781 10.292088 13.387880 7.197636 8.895602 31 C 8.172932 11.679897 14.639785 8.425325 10.148599 32 H 2.789927 2.396229 6.055693 3.295273 4.034598 33 H 3.242044 3.870873 7.397705 2.523175 2.072586 34 H 3.183086 2.295499 6.430665 3.338914 2.055196 35 H 4.383785 4.981967 6.918668 2.504769 5.178040 36 H 4.821768 3.974740 5.431148 3.084281 5.112392 37 H 3.909440 4.677919 7.044333 3.827533 5.900461 38 H 5.133299 4.527332 6.308473 0.971594 2.521833 39 H 6.389699 4.478577 4.486996 2.327944 3.896569 40 H 6.934934 2.574046 2.602669 5.817251 4.982006 41 H 8.297133 5.180765 2.588447 4.749430 5.413325 42 H 5.647108 2.981002 5.845765 4.862687 2.124070 43 H 2.443400 6.794582 11.059112 6.061468 6.582275 44 H 7.928051 5.985925 6.572186 4.656735 3.121146 45 H 4.425355 8.665443 12.604222 6.935204 7.928511 46 H 4.888331 7.435118 10.071078 3.955054 6.193027 47 H 6.764523 10.821439 14.447255 8.406763 9.666787 48 H 7.096621 9.885365 12.317141 6.198082 8.322994 6 7 8 9 10 6 N 0.000000 7 N 5.196876 0.000000 8 N 7.020218 2.251859 0.000000 9 N 7.587845 10.899730 12.985593 0.000000 10 C 3.202608 2.956073 4.401443 10.332790 0.000000 11 C 2.478809 4.453130 5.824371 10.006183 1.553662 12 C 3.569075 2.419770 3.593870 10.412247 1.543442 13 C 4.633881 3.283408 4.146979 11.750770 1.526396 14 C 2.979968 5.376272 6.881319 10.008113 2.538849 15 C 1.294650 4.923411 6.453341 8.843724 2.525640 16 C 5.502634 4.074006 4.242204 12.867468 2.558222 17 C 5.432870 3.604961 4.521732 12.105149 2.540123 18 C 1.375530 6.057567 7.807881 6.845226 4.386989 19 C 6.824593 4.961419 4.703400 14.151176 3.846314 20 C 6.767748 4.572161 4.958247 13.449889 3.829258 21 C 6.074608 2.197277 1.320427 12.458090 3.520218 22 C 2.308910 6.449973 7.897878 7.754129 4.738849 23 C 7.344030 5.144953 5.023191 14.389965 4.310597 24 C 2.447435 6.825159 8.736463 5.378926 5.500117 25 C 6.502250 1.320401 1.351911 12.047915 4.057654 26 C 3.733358 7.962939 9.781449 4.820109 6.772085 27 C 2.818189 6.717598 8.812314 4.821393 5.579962 28 C 4.863640 8.856541 10.763717 3.501652 7.873687 29 C 4.199519 7.751360 9.887998 3.502529 6.870936 30 C 5.054203 8.765560 10.816645 2.586377 7.920904 31 C 6.446896 9.916351 11.992762 1.159385 9.239890 32 H 3.318489 4.918602 5.905951 10.903431 2.133194 33 H 3.005829 2.714004 4.196861 9.441249 2.149738 34 H 3.967098 3.295058 3.911307 11.014253 2.193988 35 H 2.723919 5.314273 7.082706 9.199344 2.808058 36 H 4.011816 5.450746 6.766594 10.952958 2.749577 37 H 3.221154 6.383585 7.831420 10.052911 3.485284 38 H 3.783601 2.023949 4.125054 9.695265 1.926941 39 H 5.189711 3.555157 4.896733 11.385665 2.706321 40 H 7.566464 5.763446 5.183455 15.002339 4.704787 41 H 7.498227 5.181103 5.599325 13.839549 4.699082 42 H 6.377482 3.221550 2.147887 13.017161 3.914283 43 H 3.348119 7.279118 8.621775 7.725362 5.746815 44 H 7.233321 2.096517 2.143750 12.294071 4.891554 45 H 4.093860 8.312128 9.965519 5.620250 7.048629 46 H 2.435370 6.021755 8.175299 5.638785 4.817266 47 H 5.827337 9.777638 11.616668 3.482228 8.843055 48 H 4.826259 7.940545 10.142334 3.483926 7.210583 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056803 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167486 3.064725 1.389845 3.846007 4.482389 17 C 3.535977 3.650484 1.392163 3.571554 4.870061 18 C 3.659461 4.392096 5.858622 4.258252 2.213720 19 C 4.437392 4.369080 2.443070 4.857131 5.814402 20 C 4.710034 4.805341 2.431540 4.633010 6.124469 21 C 4.792803 2.523592 3.431259 5.994661 5.373549 22 C 3.902226 4.469662 6.135492 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160259 6.495629 24 C 4.918050 5.531502 6.989419 5.287767 3.573274 25 C 5.581919 3.463282 3.999575 6.491100 6.155238 26 C 6.147019 6.637396 8.274607 6.576705 4.716042 27 C 5.189021 5.829573 7.006406 5.292720 4.106066 28 C 7.332580 7.778741 9.374326 7.634703 5.959442 29 C 6.546996 7.099550 8.271478 6.555907 5.487784 30 C 7.508751 7.985217 9.377566 7.629885 6.286344 31 C 8.880339 9.313618 10.674630 8.927702 7.694920 32 H 1.090598 2.804997 2.629300 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165102 2.622153 34 H 2.715320 1.085590 2.893386 4.194099 3.009558 35 H 2.152047 4.156549 3.521496 1.086941 2.716863 36 H 2.163905 4.222396 2.681852 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217064 2.425611 2.680737 3.752822 3.734847 39 H 3.713650 3.897883 2.124422 3.553963 4.883447 40 H 5.155268 5.039738 3.415726 5.649829 6.464268 41 H 5.584777 5.718848 3.413953 5.321950 6.973251 42 H 4.943219 2.859524 3.755249 6.230427 5.512334 43 H 4.933971 5.326178 7.128822 5.814200 3.485580 44 H 6.436500 4.442905 4.781822 7.211749 7.010093 45 H 6.334670 6.778316 8.536361 6.903480 4.844099 46 H 4.532830 5.264279 6.169625 4.508820 3.696783 47 H 8.270930 8.662818 10.352202 8.616742 6.853836 48 H 7.006266 7.557981 8.525021 6.865040 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615366 6.742379 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407103 4.184594 6.827425 4.135676 4.806592 22 C 6.628384 7.217782 1.368491 7.981919 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882765 7.712199 1.466539 9.226655 9.080718 25 C 4.524150 4.141760 7.339662 5.119415 4.773086 26 C 9.087946 9.062173 2.503222 10.448881 10.429419 27 C 8.080605 7.490819 2.473507 9.369329 8.856311 28 C 10.278249 10.049339 3.768726 11.629359 11.426802 29 C 9.395708 8.652389 3.749720 10.665839 10.004935 30 C 10.421176 9.870809 4.258878 11.732899 11.239279 31 C 11.763409 11.084566 5.685850 13.059117 12.440954 32 H 2.761758 3.825381 4.306044 3.978370 4.790935 33 H 4.117379 4.453926 3.620387 5.440109 5.704636 34 H 2.948042 4.201844 4.640085 4.234937 5.203985 35 H 4.565100 3.785440 4.040207 5.581758 4.945745 36 H 3.392032 2.932274 5.317089 4.167103 3.785123 37 H 4.566466 4.565657 4.302536 5.519619 5.515045 38 H 3.951707 2.849638 4.889364 4.998419 4.158079 39 H 3.342594 1.079652 6.516063 3.859752 2.143161 40 H 2.146629 3.858968 8.634294 1.078866 3.402497 41 H 3.828435 2.159525 8.837024 3.390982 1.079585 42 H 3.347067 4.695061 7.056076 4.011902 5.209919 43 H 7.540480 8.249447 2.209884 8.885542 9.510647 44 H 5.392263 4.655810 8.078522 5.858965 5.169128 45 H 9.207789 9.451649 2.733430 10.575119 10.796487 46 H 7.322523 6.538651 2.658011 8.563303 7.889375 47 H 11.205107 11.073956 4.641720 12.566686 12.451507 48 H 9.735455 8.736732 4.614400 10.947494 10.051557 21 22 23 24 25 21 C 0.000000 22 C 6.789136 0.000000 23 C 4.762105 8.798593 0.000000 24 C 7.882214 2.532677 9.735014 0.000000 25 C 2.086167 7.653704 5.206244 8.108691 0.000000 26 C 8.907657 3.020791 11.032396 1.398810 9.207549 27 C 8.111505 3.764151 9.684029 1.398536 7.999581 28 C 9.985950 4.400317 12.127092 2.417286 10.082402 29 C 9.280333 4.943582 10.909297 2.417778 8.988188 30 C 10.159252 5.203886 12.076005 2.792551 9.986346 31 C 11.412293 6.607490 13.340249 4.219541 11.096506 32 H 4.768279 4.222754 4.825174 5.677405 5.909050 33 H 3.240018 3.777746 6.089208 4.646066 3.879408 34 H 2.643093 4.398640 5.188977 5.923311 4.126215 35 H 6.313824 4.841995 5.709859 4.819754 6.491900 36 H 5.974146 5.788544 4.302599 6.341008 6.424102 37 H 6.864554 4.693787 5.912121 5.331244 7.509908 38 H 3.744708 5.587993 5.046299 5.588223 3.223237 39 H 4.671411 7.182134 3.363702 7.315516 4.221523 40 H 4.585876 8.498536 2.156134 9.954778 5.815711 41 H 5.639071 9.353118 2.136565 9.739185 5.283306 42 H 1.077135 6.816056 4.893449 8.224469 3.142609 43 H 7.505033 1.076257 9.765651 2.938771 8.437285 44 H 3.126886 8.501782 5.732300 8.719277 1.077002 45 H 9.007678 2.723254 11.278550 2.156183 9.526627 46 H 7.524600 4.024159 8.780421 2.138874 7.309401 47 H 10.823532 5.059514 13.114784 3.397059 10.978026 48 H 9.645303 5.881634 11.057962 3.397750 9.138294 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115556 8.060042 7.489737 8.366107 33 H 5.697483 4.984084 6.802432 6.215271 7.030196 34 H 6.919436 6.431198 8.153807 7.742800 8.521797 35 H 6.168264 4.571790 7.093152 5.752129 6.919115 36 H 7.648416 6.265825 8.688128 7.493892 8.624609 37 H 6.513110 5.466381 7.587190 6.705902 7.675110 38 H 6.888437 5.279135 7.749997 6.355851 7.521725 39 H 8.694032 6.916207 9.573259 7.985595 9.262335 40 H 11.120171 10.203262 12.349184 11.527126 12.540352 41 H 11.113086 9.382161 12.035772 10.451007 11.738710 42 H 9.184599 8.609252 10.342361 9.833594 10.642263 43 H 2.912382 4.307190 4.245363 5.305695 5.284010 44 H 9.821004 8.469890 10.594109 9.349939 10.381460 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347412 3.321929 0.000000 34 H 9.890953 2.564459 1.773120 0.000000 35 H 8.154590 3.051489 4.236473 4.682864 0.000000 36 H 9.893361 2.504637 4.716478 4.516013 1.771004 37 H 8.972760 2.479603 4.892106 4.822745 1.768409 38 H 8.692923 4.021730 2.539359 3.480365 3.449258 39 H 10.407871 4.271538 4.487457 4.651993 3.446746 40 H 13.893069 4.515338 6.118425 4.701977 6.465977 41 H 12.875878 5.759311 6.552775 6.205849 5.491413 42 H 11.941635 4.685884 3.632954 2.541506 6.705534 43 H 6.617418 5.156685 4.593965 5.158958 5.900071 44 H 11.403747 6.843408 4.766235 5.174156 7.101238 45 H 4.570839 6.836190 5.865052 6.895711 6.652775 46 H 4.586158 5.541064 4.534922 5.966322 3.686407 47 H 2.666694 8.938640 7.669728 8.971537 8.119372 48 H 2.667234 8.011645 6.727923 8.300422 5.950374 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930610 4.789796 0.000000 39 H 3.049340 4.601045 2.388797 0.000000 40 H 4.991471 6.190297 5.969474 4.938538 0.000000 41 H 4.431847 6.197462 4.713952 2.494737 4.285381 42 H 6.209063 6.989454 4.556528 5.338198 4.226669 43 H 6.830713 5.667184 6.563019 8.233769 9.336172 44 H 7.100964 8.264488 3.740772 4.579046 6.583820 45 H 7.983024 6.760850 7.385019 9.195124 11.159212 46 H 5.409507 4.816136 4.412971 5.909716 9.447312 47 H 9.682688 8.515719 8.761898 10.623763 13.249888 48 H 7.714798 7.085925 6.473730 7.966028 11.864696 41 42 43 44 45 41 H 0.000000 42 H 6.128460 0.000000 43 H 10.391952 7.462605 0.000000 44 H 5.479782 4.155135 9.288942 0.000000 45 H 11.553209 9.164781 2.250790 10.217521 0.000000 46 H 8.368596 8.082382 4.773562 7.752256 4.281213 47 H 13.082178 11.134979 4.694806 11.497472 2.449593 48 H 10.391728 10.284565 6.323474 9.390759 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475257 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1213323779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0815098016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2440 870. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3326 2924. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 -0.000003431 -0.000002062 2 9 0.000000450 -0.000003619 -0.000000935 3 9 0.000000207 -0.000000252 -0.000000796 4 8 -0.000000171 0.000001336 0.000000625 5 7 -0.000000824 -0.000001814 0.000003005 6 7 0.000000273 0.000000149 -0.000001483 7 7 -0.000000837 -0.000000132 0.000004129 8 7 -0.000001361 -0.000002528 0.000005164 9 7 -0.000000405 0.000005297 0.000000735 10 6 0.000000032 -0.000000390 -0.000000003 11 6 0.000000480 -0.000000647 -0.000002004 12 6 -0.000000292 -0.000002015 0.000001283 13 6 0.000000107 -0.000000354 -0.000000195 14 6 0.000000765 0.000001093 -0.000003238 15 6 0.000000454 -0.000001006 -0.000001799 16 6 0.000000218 -0.000001943 -0.000000804 17 6 -0.000000066 0.000001344 0.000000022 18 6 0.000000371 -0.000000631 -0.000001330 19 6 0.000000250 -0.000001980 -0.000000963 20 6 -0.000000047 0.000001399 -0.000000150 21 6 -0.000000652 -0.000003030 0.000003779 22 6 0.000000410 -0.000002446 -0.000001554 23 6 0.000000196 -0.000000286 -0.000000514 24 6 0.000000182 0.000000669 -0.000000939 25 6 -0.000001150 -0.000000679 0.000005251 26 6 0.000000218 -0.000000006 -0.000000879 27 6 -0.000000020 0.000002544 -0.000000385 28 6 0.000000132 0.000001222 -0.000000584 29 6 -0.000000081 0.000003774 -0.000000007 30 6 -0.000000101 0.000003066 -0.000000022 31 6 -0.000000306 0.000004368 0.000000411 32 1 0.000000694 -0.000001936 -0.000002531 33 1 -0.000000356 -0.000001699 0.000001688 34 1 -0.000000042 -0.000003308 0.000000773 35 1 0.000000550 0.000002268 -0.000002684 36 1 0.000000761 0.000001334 -0.000003389 37 1 0.000001096 0.000000733 -0.000004624 38 1 -0.000000518 0.000001518 0.000001925 39 1 -0.000000206 0.000002622 0.000000364 40 1 0.000000455 -0.000003266 -0.000001266 41 1 -0.000000116 0.000002698 0.000000045 42 1 -0.000000546 -0.000004457 0.000003062 43 1 0.000000536 -0.000003438 -0.000001637 44 1 -0.000001574 0.000000374 0.000006353 45 1 0.000000365 -0.000001472 -0.000001251 46 1 -0.000000040 0.000003067 -0.000000412 47 1 0.000000088 0.000000657 -0.000000517 48 1 -0.000000297 0.000005232 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006353 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000039 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -2.27D-11 DEPred=-1.06D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.05191109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 -0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 -0.00000 0.00000 0.00000 0.00000 1.88989 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 -0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 -0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92432 A58 2.10796 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 -0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D5 -2.88294 0.00000 0.00000 0.00001 0.00001 -2.88293 D6 -0.80604 -0.00000 0.00000 0.00001 0.00001 -0.80603 D7 1.31713 0.00000 0.00000 0.00001 0.00001 1.31714 D8 3.02620 -0.00000 0.00000 -0.00001 -0.00001 3.02620 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01321 -0.00000 0.00000 -0.00001 -0.00001 -1.01322 D11 1.06159 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0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.271182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573148 2.602394 2 9 0 -3.555968 -0.942281 1.735038 3 9 0 -6.925335 -0.954862 -1.503818 4 8 0 -0.782270 0.312692 -1.216024 5 7 0 -2.180289 1.986194 0.808055 6 7 0 1.562387 -1.045275 0.237841 7 7 0 -1.971442 2.726877 -0.301214 8 7 0 -3.793194 3.458419 0.801934 9 7 0 8.655585 0.780383 -1.744310 10 6 0 -1.502349 -0.185897 -0.116562 11 6 0 -0.864620 -1.548204 0.272392 12 6 0 -1.373808 0.812792 1.053185 13 6 0 -2.968283 -0.396082 -0.486351 14 6 0 -0.773467 -2.475643 -0.936040 15 6 0 0.490713 -1.367159 0.889011 16 6 0 -3.929218 -0.766708 0.446875 17 6 0 -3.407846 -0.222466 -1.795839 18 6 0 2.654878 -0.936536 1.066530 19 6 0 -5.260993 -0.960872 0.140615 20 6 0 -4.735421 -0.407284 -2.156525 21 6 0 -3.275435 2.425731 1.441469 22 6 0 2.395062 -1.185959 2.386777 23 6 0 -5.638974 -0.773572 -1.176855 24 6 0 3.951081 -0.572953 0.484810 25 6 0 -2.963687 3.596885 -0.256560 26 6 0 5.120254 -0.544664 1.252210 27 6 0 4.025847 -0.245120 -0.872702 28 6 0 6.330432 -0.196256 0.684971 29 6 0 5.231516 0.103987 -1.451137 30 6 0 6.392605 0.130796 -0.673656 31 6 0 7.641074 0.489361 -1.264470 32 1 0 -1.520553 -1.988213 1.024421 33 1 0 -0.330061 1.111112 1.134391 34 1 0 -1.696964 0.379131 1.994469 35 1 0 -0.096415 -2.052494 -1.673594 36 1 0 -1.753599 -2.609435 -1.390735 37 1 0 -0.395697 -3.450298 -0.632516 38 1 0 -1.018348 1.250873 -1.305906 39 1 0 -2.679189 0.058522 -2.541327 40 1 0 -5.972365 -1.243669 0.900829 41 1 0 -5.069641 -0.271733 -3.174084 42 1 0 -3.644195 1.973886 2.347048 43 1 0 3.069485 -1.163946 3.225228 44 1 0 -3.084425 4.355394 -1.011556 45 1 0 5.089823 -0.802469 2.301321 46 1 0 3.122193 -0.267668 -1.463145 47 1 0 7.229050 -0.178170 1.284235 48 1 0 5.281159 0.356818 -2.500341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720036 4.673647 0.000000 4 O 4.523456 4.239944 6.279074 0.000000 5 N 4.942803 3.365673 6.042352 2.975224 0.000000 6 N 2.557727 5.333833 8.665044 3.074934 4.850008 7 N 5.855482 4.485506 6.288284 2.842410 1.350076 8 N 7.009344 4.504789 5.882504 4.799314 2.183792 9 N 9.330047 12.813878 15.679094 9.464193 11.197532 10 C 3.789005 2.866687 5.650182 1.405675 2.456114 11 C 2.830615 3.122473 6.343441 2.384345 3.809185 12 C 3.545637 2.882191 6.362571 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823412 14 C 3.953882 4.150683 6.362439 2.802371 4.992896 15 C 1.743993 4.155949 7.803422 2.978852 4.287864 16 C 5.207841 1.352592 3.580129 3.719357 3.281413 17 C 6.196306 3.606545 3.604776 2.741574 3.628407 18 C 2.534033 6.246722 9.919047 4.310987 5.655793 19 C 6.517456 2.334446 2.339707 4.849886 4.315253 20 C 7.349437 4.101414 2.349807 4.126780 4.587610 21 C 5.786417 3.392401 5.781427 4.212252 1.339309 22 C 1.710950 5.991569 10.102472 5.032054 5.786947 23 C 7.459579 3.584201 1.339588 4.976854 4.849605 24 C 3.972344 7.619401 11.063315 5.107037 6.651874 25 C 6.974147 4.992122 6.161875 4.057717 2.083613 26 C 4.695260 8.698739 12.363664 6.455001 7.739538 27 C 4.961884 8.047998 10.992290 4.852527 6.805868 28 C 6.066075 9.969960 13.456657 7.379928 8.786957 29 C 6.276553 9.405651 12.202990 6.021998 7.973801 30 C 6.749782 10.292104 13.387881 7.197644 8.895644 31 C 8.172933 11.679914 14.639786 8.425336 10.148647 32 H 2.789930 2.396219 6.055698 3.295273 4.034598 33 H 3.242019 3.870875 7.397704 2.523176 2.072585 34 H 3.183077 2.295502 6.430662 3.338914 2.055196 35 H 4.383792 4.981953 6.918654 2.504770 5.178041 36 H 4.821774 3.974719 5.431137 3.084288 5.112391 37 H 3.909455 4.677903 7.044327 3.827534 5.900462 38 H 5.133275 4.527338 6.308481 0.971594 2.521832 39 H 6.389695 4.478577 4.486996 2.327945 3.896560 40 H 6.934938 2.574047 2.602669 5.817252 4.982014 41 H 8.297134 5.180765 2.588447 4.749431 5.413318 42 H 5.647105 2.981002 5.845734 4.862681 2.124070 43 H 2.443399 6.794588 11.059114 6.061452 6.582266 44 H 7.928029 5.985941 6.572194 4.656733 3.121146 45 H 4.425355 8.665445 12.604219 6.935185 7.928494 46 H 4.888333 7.435141 10.071083 3.955088 6.193106 47 H 6.764523 10.821446 14.447252 8.406753 9.666793 48 H 7.096623 9.885389 12.317145 6.198112 8.323074 6 7 8 9 10 6 N 0.000000 7 N 5.196890 0.000000 8 N 7.020236 2.251859 0.000000 9 N 7.587846 10.899774 12.985659 0.000000 10 C 3.202615 2.956078 4.401437 10.332807 0.000000 11 C 2.478809 4.453134 5.824366 10.006183 1.553662 12 C 3.569096 2.419770 3.593870 10.412289 1.543442 13 C 4.633884 3.283419 4.146967 11.750781 1.526396 14 C 2.979961 5.376278 6.881308 10.008098 2.538848 15 C 1.294650 4.923411 6.453344 8.843724 2.525639 16 C 5.502638 4.074023 4.242201 12.867481 2.558221 17 C 5.432871 3.604967 4.521707 12.105153 2.540123 18 C 1.375531 6.057569 7.807898 6.845227 4.386992 19 C 6.824595 4.961436 4.703394 14.151186 3.846313 20 C 6.767748 4.572169 4.958219 13.449890 3.829258 21 C 6.074630 2.197278 1.320427 12.458154 3.520212 22 C 2.308910 6.449956 7.897878 7.754130 4.738844 23 C 7.344031 5.144966 5.023172 14.389969 4.310597 24 C 2.447436 6.825174 8.736494 5.378926 5.500124 25 C 6.502264 1.320401 1.351911 12.047970 4.057653 26 C 3.733359 7.962931 9.781461 4.820109 6.772084 27 C 2.818189 6.717652 8.812379 4.821393 5.579983 28 C 4.863641 8.856544 10.763741 3.501652 7.873691 29 C 4.199519 7.751418 9.888071 3.502529 6.870958 30 C 5.054203 8.765594 10.816697 2.586377 7.920918 31 C 6.446897 9.916390 11.992823 1.159385 9.239905 32 H 3.318488 4.918606 5.905947 10.903430 2.133194 33 H 3.005855 2.713999 4.196864 9.441300 2.149738 34 H 3.967121 3.295058 3.911308 11.014298 2.193989 35 H 2.723912 5.314277 7.082696 9.199331 2.808057 36 H 4.011810 5.450755 6.766579 10.952945 2.749578 37 H 3.221141 6.383590 7.831411 10.052883 3.485283 38 H 3.783603 2.023953 4.125048 9.695284 1.926942 39 H 5.189712 3.555156 4.896704 11.385667 2.706322 40 H 7.566466 5.763465 5.183455 15.002350 4.704786 41 H 7.498226 5.181108 5.599292 13.839546 4.699083 42 H 6.377507 3.221550 2.147886 13.017229 3.914274 43 H 3.348119 7.279096 8.621773 7.725363 5.746808 44 H 7.233332 2.096517 2.143750 12.294124 4.891554 45 H 4.093862 8.312096 9.965507 5.620250 7.048621 46 H 2.435369 6.021835 8.175383 5.638785 4.817298 47 H 5.827339 9.777627 11.616680 3.482228 8.843055 48 H 4.826258 7.940627 10.142428 3.483926 7.210612 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056798 0.000000 15 C 1.499975 2.873252 3.846982 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845995 4.482389 17 C 3.535981 3.650481 1.392163 3.571556 4.870062 18 C 3.659461 4.392110 5.858623 4.258249 2.213720 19 C 4.437389 4.369081 2.443070 4.857119 5.814403 20 C 4.710036 4.805337 2.431539 4.633009 6.124470 21 C 4.792800 2.523592 3.431247 5.994652 5.373554 22 C 3.902226 4.469659 6.135490 4.769064 2.429543 23 C 5.049240 5.067668 2.784220 5.160251 6.495630 24 C 4.918050 5.531527 6.989424 5.287760 3.573275 25 C 5.581919 3.463282 3.999575 6.491098 6.155237 26 C 6.147020 6.637405 8.274606 6.576707 4.716043 27 C 5.189021 5.829623 7.006420 5.292699 4.106066 28 C 7.332581 7.778758 9.374328 7.634701 5.959443 29 C 6.546996 7.099602 8.271493 6.555886 5.487784 30 C 7.508752 7.985253 9.377575 7.629873 6.286344 31 C 8.880340 9.313658 10.674640 8.927688 7.694921 32 H 1.090598 2.804994 2.629304 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165105 2.622157 34 H 2.715322 1.085590 2.893385 4.194100 3.009568 35 H 2.152047 4.156552 3.521488 1.086941 2.716864 36 H 2.163905 4.222395 2.681846 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217063 2.425610 2.680742 3.752825 3.734839 39 H 3.713657 3.897879 2.124422 3.553972 4.883448 40 H 5.155263 5.039739 3.415726 5.649814 6.464269 41 H 5.584781 5.718844 3.413953 5.321952 6.973252 42 H 4.943214 2.859524 3.755230 6.230414 5.512342 43 H 4.933971 5.326172 7.128820 5.814205 3.485580 44 H 6.436500 4.442904 4.781825 7.211748 7.010091 45 H 6.334672 6.778307 8.536355 6.903491 4.844101 46 H 4.532829 5.264346 6.169645 4.508788 3.696783 47 H 8.270931 8.662826 10.352201 8.616744 6.853837 48 H 7.006265 7.558046 8.525041 6.865011 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615370 6.742378 0.000000 19 C 1.380260 2.780153 7.969875 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407098 4.184572 6.827446 4.135667 4.806568 22 C 6.628386 7.217779 1.368491 7.981922 8.490684 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882772 7.712199 1.466539 9.226660 9.080717 25 C 4.524159 4.141751 7.339669 5.119424 4.773078 26 C 9.087949 9.062169 2.503222 10.448883 10.429415 27 C 8.080619 7.490827 2.473507 9.369339 8.856315 28 C 10.278254 10.049336 3.768727 11.629363 11.426799 29 C 9.395723 8.652397 3.749720 10.665849 10.004939 30 C 10.421186 9.870812 4.258879 11.732907 11.239279 31 C 11.763420 11.084569 5.685850 13.059125 12.440955 32 H 2.761757 3.825389 4.306044 3.978371 4.790943 33 H 4.117380 4.453924 3.620404 5.440110 5.704634 34 H 2.948042 4.201841 4.640105 4.234936 5.203981 35 H 4.565087 3.785436 4.040204 5.581743 4.945738 36 H 3.392015 2.932278 5.317087 4.167085 3.785124 37 H 4.566455 4.565661 4.302529 5.519608 5.515047 38 H 3.951714 2.849643 4.889355 4.998427 4.158085 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634298 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347051 4.695033 7.056104 4.011881 5.209887 43 H 7.540483 8.249443 2.209884 8.885546 9.510644 44 H 5.392275 4.655804 8.078524 5.858979 5.169125 45 H 9.207788 9.451640 2.733431 10.575119 10.796481 46 H 7.322542 6.538665 2.658011 8.563316 7.889384 47 H 11.205110 11.073950 4.641720 12.566688 12.451502 48 H 9.735473 8.736744 4.614400 10.947508 10.051564 21 22 23 24 25 21 C 0.000000 22 C 6.789141 0.000000 23 C 4.762087 8.798594 0.000000 24 C 7.882248 2.532677 9.735016 0.000000 25 C 2.086167 7.653693 5.206245 8.108711 0.000000 26 C 8.907674 3.020790 11.032395 1.398810 9.207547 27 C 8.111569 3.764152 9.684035 1.398536 7.999639 28 C 9.985979 4.400317 12.127091 2.417286 10.082412 29 C 9.280403 4.943583 10.909303 2.417778 8.988254 30 C 10.159304 5.203887 12.076008 2.792551 9.986388 31 C 11.412352 6.607491 13.340252 4.219542 11.096555 32 H 4.768274 4.222756 4.825179 5.677405 5.909050 33 H 3.240022 3.777737 6.089207 4.646096 3.879407 34 H 2.643094 4.398647 5.188974 5.923340 4.126216 35 H 6.313817 4.841998 5.709847 4.819748 6.491896 36 H 5.974132 5.788547 4.302588 6.341002 6.424100 37 H 6.864547 4.693793 5.912116 5.331230 7.509906 38 H 3.744703 5.587971 5.046307 5.588223 3.223235 39 H 4.671387 7.182128 3.363702 7.315514 4.221506 40 H 4.585872 8.498542 2.156133 9.954784 5.815725 41 H 5.639044 9.353116 2.136565 9.739182 5.283293 42 H 1.077135 6.816071 4.893420 8.224509 3.142609 43 H 7.505036 1.076257 9.765652 2.938771 8.437270 44 H 3.126886 8.501766 5.732306 8.719293 1.077002 45 H 9.007672 2.723253 11.278547 2.156183 9.526600 46 H 7.524680 4.024161 8.780430 2.138874 7.309484 47 H 10.823549 5.059513 13.114781 3.397059 10.978023 48 H 9.645391 5.881635 11.057970 3.397750 9.138385 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697492 4.984147 6.802452 6.215335 7.030241 34 H 6.919452 6.431247 8.153830 7.742851 8.521836 35 H 6.168266 4.571769 7.093151 5.752108 6.919104 36 H 7.648418 6.265807 8.688127 7.493874 8.624599 37 H 6.513111 5.466343 7.587184 6.705863 7.675087 38 H 6.888421 5.279163 7.749989 6.355882 7.521737 39 H 8.694025 6.916214 9.573253 7.985602 9.262335 40 H 11.120175 10.203272 12.349190 11.527137 12.540361 41 H 11.113079 9.382162 12.035765 10.451007 11.738707 42 H 9.184625 8.609316 10.342398 9.833666 10.642321 43 H 2.912381 4.307192 4.245363 5.305697 5.284011 44 H 9.820996 8.469946 10.594114 9.350004 10.381498 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347460 3.321924 0.000000 34 H 9.890995 2.564456 1.773120 0.000000 35 H 8.154577 3.051489 4.236481 4.682868 0.000000 36 H 9.893349 2.504637 4.716480 4.516009 1.771004 37 H 8.972734 2.479603 4.892108 4.822746 1.768408 38 H 8.692939 4.021730 2.539355 3.480364 3.449259 39 H 10.407872 4.271548 4.487455 4.651989 3.446748 40 H 13.893079 4.515336 6.118426 4.701977 6.465961 41 H 12.875875 5.759321 6.552773 6.205845 5.491408 42 H 11.941699 4.685876 3.632961 2.541508 6.705524 43 H 6.617419 5.156686 4.593952 5.158962 5.900075 44 H 11.403793 6.843409 4.766233 5.174157 7.101234 45 H 4.570839 6.836193 5.865037 6.895711 6.652787 46 H 4.586158 5.541060 4.535006 5.966383 3.686371 47 H 2.666694 8.938641 7.669737 8.971552 8.119376 48 H 2.667234 8.011642 6.728003 8.300483 5.950344 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930619 4.789797 0.000000 39 H 3.049355 4.601055 2.388799 0.000000 40 H 4.991449 6.190282 5.969482 4.938538 0.000000 41 H 4.431852 6.197467 4.713957 2.494737 4.285381 42 H 6.209042 6.989443 4.556523 5.338171 4.226652 43 H 6.830717 5.667192 6.562995 8.233761 9.336179 44 H 7.100966 8.264488 3.740771 4.579032 6.583838 45 H 7.983034 6.760867 7.384989 9.195113 11.159214 46 H 5.409480 4.816080 4.413023 5.909730 9.447325 47 H 9.682691 8.515721 8.761881 10.623754 13.249893 48 H 7.714772 7.085873 6.473778 7.966040 11.864710 41 42 43 44 45 41 H 0.000000 42 H 6.128425 0.000000 43 H 10.391949 7.462619 0.000000 44 H 5.479773 4.155134 9.288921 0.000000 45 H 11.553201 9.164787 2.250786 10.217487 0.000000 46 H 8.368601 8.082459 4.773565 7.752338 4.281213 47 H 13.082169 11.135007 4.694805 11.497462 2.449592 48 H 10.391731 10.284651 6.323477 9.390851 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897530 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1208611372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0810385508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1346 245. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 3.98D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000575 -0.000003287 -0.000002132 2 9 0.000000293 -0.000003594 -0.000001003 3 9 0.000000205 -0.000000250 -0.000000782 4 8 -0.000000256 0.000001534 0.000000623 5 7 -0.000000480 -0.000001861 0.000002939 6 7 0.000000399 0.000000247 -0.000001358 7 7 -0.000001141 -0.000000446 0.000004022 8 7 -0.000001001 -0.000002199 0.000005171 9 7 -0.000000392 0.000005379 0.000000735 10 6 0.000000015 -0.000000289 -0.000000057 11 6 0.000000515 -0.000000691 -0.000001916 12 6 -0.000000224 -0.000001770 0.000001435 13 6 0.000000014 -0.000000304 -0.000000306 14 6 0.000000731 0.000000955 -0.000003280 15 6 0.000000489 -0.000001156 -0.000001723 16 6 0.000000276 -0.000001961 -0.000000596 17 6 -0.000000033 0.000001334 0.000000061 18 6 0.000000292 -0.000000550 -0.000001267 19 6 0.000000393 -0.000001961 -0.000000793 20 6 0.000000007 0.000001384 -0.000000173 21 6 -0.000000812 -0.000003298 0.000003650 22 6 0.000000590 -0.000002585 -0.000001716 23 6 0.000000101 -0.000000254 -0.000000747 24 6 0.000000213 0.000000650 -0.000000811 25 6 -0.000001315 -0.000000612 0.000005288 26 6 0.000000230 -0.000000026 -0.000000920 27 6 0.000000023 0.000002592 -0.000000508 28 6 0.000000007 0.000001136 -0.000000377 29 6 -0.000000236 0.000003772 -0.000000024 30 6 -0.000000132 0.000003115 -0.000000059 31 6 -0.000000232 0.000004276 0.000000359 32 1 0.000000702 -0.000001943 -0.000002538 33 1 -0.000000345 -0.000001682 0.000001726 34 1 -0.000000043 -0.000003391 0.000000730 35 1 0.000000579 0.000002306 -0.000002725 36 1 0.000000787 0.000001340 -0.000003369 37 1 0.000001090 0.000000752 -0.000004630 38 1 -0.000000547 0.000001389 0.000001941 39 1 -0.000000196 0.000002623 0.000000381 40 1 0.000000408 -0.000003271 -0.000001232 41 1 -0.000000129 0.000002689 0.000000049 42 1 -0.000000601 -0.000004521 0.000003100 43 1 0.000000554 -0.000003451 -0.000001665 44 1 -0.000001552 0.000000361 0.000006362 45 1 0.000000368 -0.000001487 -0.000001275 46 1 -0.000000005 0.000003092 -0.000000403 47 1 0.000000113 0.000000649 -0.000000513 48 1 -0.000000295 0.000005263 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006362 RMS 0.000001917 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 0.000000044 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 1.41D-11 DEPred=-1.27D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-3.34571489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.241921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742503 -1.573182 2.602389 2 9 0 -3.555964 -0.942250 1.735048 3 9 0 -6.925346 -0.954851 -1.503792 4 8 0 -0.782273 0.312670 -1.216044 5 7 0 -2.180270 1.986193 0.808032 6 7 0 1.562382 -1.045280 0.237842 7 7 0 -1.971437 2.726860 -0.301250 8 7 0 -3.793155 3.458440 0.801928 9 7 0 8.655570 0.780440 -1.744288 10 6 0 -1.502347 -0.185907 -0.116573 11 6 0 -0.864624 -1.548215 0.272389 12 6 0 -1.373792 0.812790 1.053166 13 6 0 -2.968285 -0.396086 -0.486351 14 6 0 -0.773474 -2.475662 -0.936038 15 6 0 0.490709 -1.367173 0.889009 16 6 0 -3.929218 -0.766692 0.446885 17 6 0 -3.407852 -0.222488 -1.795840 18 6 0 2.654873 -0.936549 1.066531 19 6 0 -5.260996 -0.960849 0.140633 20 6 0 -4.735430 -0.407301 -2.156518 21 6 0 -3.275396 2.425751 1.441464 22 6 0 2.395059 -1.185990 2.386775 23 6 0 -5.638981 -0.773566 -1.176838 24 6 0 3.951075 -0.572954 0.484815 25 6 0 -2.963669 3.596881 -0.256586 26 6 0 5.120252 -0.544696 1.252209 27 6 0 4.025833 -0.245077 -0.872687 28 6 0 6.330428 -0.196274 0.684974 29 6 0 5.231500 0.104045 -1.451117 30 6 0 6.392594 0.130824 -0.673642 31 6 0 7.641060 0.489404 -1.264451 32 1 0 -1.520560 -1.988217 1.024419 33 1 0 -0.330043 1.111104 1.134361 34 1 0 -1.696943 0.379138 1.994455 35 1 0 -0.096418 -2.052520 -1.673593 36 1 0 -1.753606 -2.609450 -1.390734 37 1 0 -0.395710 -3.450316 -0.632508 38 1 0 -1.018353 1.250849 -1.305935 39 1 0 -2.679196 0.058484 -2.541336 40 1 0 -5.972368 -1.243630 0.900854 41 1 0 -5.069653 -0.271762 -3.174078 42 1 0 -3.644145 1.973921 2.347055 43 1 0 3.069483 -1.163985 3.225225 44 1 0 -3.084413 4.355383 -1.011588 45 1 0 5.089827 -0.802537 2.301311 46 1 0 3.122176 -0.267601 -1.463124 47 1 0 7.229050 -0.178212 1.284233 48 1 0 5.281138 0.356911 -2.500313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720032 4.673647 0.000000 4 O 4.523473 4.239945 6.279072 0.000000 5 N 4.942819 3.365661 6.042352 2.975224 0.000000 6 N 2.557727 5.333827 8.665044 3.074934 4.849988 7 N 5.855505 4.485488 6.288268 2.842406 1.350076 8 N 7.009356 4.504780 5.882525 4.799322 2.183792 9 N 9.330047 12.813860 15.679094 9.464181 11.197482 10 C 3.789015 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122480 6.343442 2.384346 3.809184 12 C 3.545653 2.882187 6.362573 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411106 2.823411 14 C 3.953874 4.150700 6.362447 2.802369 4.992895 15 C 1.743993 4.155948 7.803421 2.978859 4.287861 16 C 5.207840 1.352592 3.580129 3.719357 3.281406 17 C 6.196308 3.606545 3.604776 2.741573 3.628413 18 C 2.534032 6.246715 9.919047 4.310994 5.655780 19 C 6.517453 2.334446 2.339708 4.849884 4.315247 20 C 7.349437 4.101414 2.349807 4.126778 4.587615 21 C 5.786425 3.392394 5.781447 4.212258 1.339309 22 C 1.710950 5.991564 10.102469 5.032070 5.786951 23 C 7.459576 3.584201 1.339588 4.976852 4.849605 24 C 3.972344 7.619390 11.063315 5.107037 6.651848 25 C 6.974167 4.992107 6.161872 4.057720 2.083613 26 C 4.695260 8.698731 12.363665 6.455010 7.739529 27 C 4.961883 8.047981 10.992288 4.852511 6.805814 28 C 6.066075 9.969949 13.456659 7.379933 8.786937 29 C 6.276552 9.405632 12.202989 6.021981 7.973743 30 C 6.749781 10.292088 13.387881 7.197637 8.895602 31 C 8.172932 11.679897 14.639786 8.425326 10.148600 32 H 2.789927 2.396229 6.055693 3.295273 4.034598 33 H 3.242044 3.870873 7.397706 2.523175 2.072586 34 H 3.183085 2.295499 6.430665 3.338914 2.055196 35 H 4.383785 4.981967 6.918668 2.504769 5.178040 36 H 4.821768 3.974741 5.431148 3.084280 5.112392 37 H 3.909440 4.677919 7.044333 3.827533 5.900461 38 H 5.133299 4.527332 6.308473 0.971594 2.521833 39 H 6.389699 4.478577 4.486996 2.327944 3.896569 40 H 6.934934 2.574046 2.602669 5.817251 4.982005 41 H 8.297133 5.180765 2.588447 4.749430 5.413326 42 H 5.647106 2.981003 5.845769 4.862688 2.124070 43 H 2.443400 6.794582 11.059111 6.061469 6.582275 44 H 7.928051 5.985924 6.572185 4.656735 3.121146 45 H 4.425355 8.665441 12.604221 6.935202 7.928505 46 H 4.888332 7.435120 10.071080 3.955058 6.193034 47 H 6.764523 10.821438 14.447255 8.406762 9.666784 48 H 7.096622 9.885367 12.317144 6.198085 8.322999 6 7 8 9 10 6 N 0.000000 7 N 5.196877 0.000000 8 N 7.020218 2.251859 0.000000 9 N 7.587846 10.899733 12.985594 0.000000 10 C 3.202608 2.956072 4.401444 10.332791 0.000000 11 C 2.478809 4.453130 5.824371 10.006183 1.553662 12 C 3.569075 2.419770 3.593870 10.412248 1.543442 13 C 4.633881 3.283407 4.146980 11.750771 1.526396 14 C 2.979968 5.376272 6.881320 10.008113 2.538849 15 C 1.294650 4.923412 6.453341 8.843724 2.525640 16 C 5.502635 4.074005 4.242205 12.867469 2.558222 17 C 5.432870 3.604960 4.521735 12.105150 2.540123 18 C 1.375530 6.057568 7.807881 6.845226 4.386989 19 C 6.824593 4.961417 4.703402 14.151177 3.846314 20 C 6.767748 4.572160 4.958250 13.449890 3.829258 21 C 6.074608 2.197277 1.320427 12.458090 3.520219 22 C 2.308910 6.449973 7.897877 7.754129 4.738849 23 C 7.344030 5.144951 5.023193 14.389966 4.310597 24 C 2.447435 6.825160 8.736463 5.378926 5.500117 25 C 6.502250 1.320401 1.351911 12.047917 4.057654 26 C 3.733358 7.962937 9.781446 4.820109 6.772084 27 C 2.818189 6.717603 8.812318 4.821393 5.579963 28 C 4.863640 8.856540 10.763713 3.501652 7.873687 29 C 4.199519 7.751365 9.888002 3.502529 6.870938 30 C 5.054203 8.765562 10.816645 2.586377 7.920905 31 C 6.446896 9.916353 11.992763 1.159385 9.239890 32 H 3.318489 4.918602 5.905952 10.903431 2.133194 33 H 3.005829 2.714004 4.196861 9.441249 2.149738 34 H 3.967097 3.295058 3.911307 11.014253 2.193988 35 H 2.723919 5.314272 7.082707 9.199345 2.808058 36 H 4.011816 5.450745 6.766595 10.952958 2.749577 37 H 3.221154 6.383585 7.831421 10.052911 3.485284 38 H 3.783602 2.023949 4.125054 9.695267 1.926941 39 H 5.189711 3.555156 4.896735 11.385667 2.706321 40 H 7.566465 5.763444 5.183456 15.002340 4.704787 41 H 7.498227 5.181102 5.599328 13.839551 4.699082 42 H 6.377482 3.221550 2.147887 13.017160 3.914284 43 H 3.348119 7.279119 8.621773 7.725362 5.746815 44 H 7.233321 2.096517 2.143750 12.294074 4.891554 45 H 4.093860 8.312124 9.965512 5.620250 7.048628 46 H 2.435370 6.021764 8.175307 5.638785 4.817270 47 H 5.827337 9.777635 11.616663 3.482228 8.843054 48 H 4.826259 7.940553 10.142341 3.483926 7.210585 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056804 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167486 3.064725 1.389845 3.846008 4.482389 17 C 3.535977 3.650484 1.392163 3.571554 4.870061 18 C 3.659461 4.392096 5.858622 4.258253 2.213720 19 C 4.437392 4.369080 2.443070 4.857132 5.814402 20 C 4.710033 4.805341 2.431540 4.633010 6.124469 21 C 4.792804 2.523592 3.431261 5.994662 5.373549 22 C 3.902226 4.469661 6.135492 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160259 6.495629 24 C 4.918050 5.531502 6.989420 5.287767 3.573274 25 C 5.581920 3.463282 3.999576 6.491101 6.155238 26 C 6.147019 6.637394 8.274607 6.576706 4.716042 27 C 5.189021 5.829575 7.006408 5.292719 4.106066 28 C 7.332581 7.778739 9.374326 7.634704 5.959442 29 C 6.546997 7.099552 8.271480 6.555906 5.487784 30 C 7.508752 7.985217 9.377567 7.629885 6.286344 31 C 8.880340 9.313619 10.674631 8.927702 7.694920 32 H 1.090598 2.804997 2.629300 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165102 2.622154 34 H 2.715320 1.085590 2.893386 4.194099 3.009557 35 H 2.152047 4.156549 3.521496 1.086941 2.716863 36 H 2.163905 4.222396 2.681852 1.088718 3.431826 37 H 2.157940 4.687453 3.995976 1.088480 2.727680 38 H 3.217064 2.425612 2.680737 3.752821 3.734848 39 H 3.713650 3.897884 2.124422 3.553962 4.883447 40 H 5.155268 5.039738 3.415726 5.649830 6.464268 41 H 5.584777 5.718848 3.413953 5.321950 6.973251 42 H 4.943220 2.859524 3.755251 6.230428 5.512334 43 H 4.933971 5.326178 7.128822 5.814200 3.485580 44 H 6.436500 4.442905 4.781822 7.211749 7.010094 45 H 6.334670 6.778312 8.536359 6.903482 4.844099 46 H 4.532830 5.264284 6.169628 4.508818 3.696784 47 H 8.270931 8.662815 10.352202 8.616743 6.853836 48 H 7.006267 7.557985 8.525024 6.865038 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615366 6.742380 0.000000 19 C 1.380260 2.780153 7.969872 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407104 4.184596 6.827424 4.135677 4.806595 22 C 6.628384 7.217782 1.368491 7.981918 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882766 7.712199 1.466539 9.226655 9.080718 25 C 4.524149 4.141761 7.339662 5.119414 4.773087 26 C 9.087945 9.062173 2.503222 10.448880 10.429419 27 C 8.080606 7.490821 2.473507 9.369330 8.856313 28 C 10.278249 10.049339 3.768726 11.629359 11.426803 29 C 9.395710 8.652391 3.749720 10.665840 10.004937 30 C 10.421176 9.870810 4.258878 11.732900 11.239280 31 C 11.763409 11.084567 5.685850 13.059118 12.440956 32 H 2.761758 3.825381 4.306044 3.978370 4.790934 33 H 4.117379 4.453926 3.620387 5.440109 5.704636 34 H 2.948042 4.201845 4.640084 4.234937 5.203985 35 H 4.565100 3.785440 4.040207 5.581759 4.945745 36 H 3.392033 2.932273 5.317089 4.167104 3.785123 37 H 4.566466 4.565657 4.302536 5.519620 5.515045 38 H 3.951707 2.849637 4.889365 4.998419 4.158079 39 H 3.342594 1.079652 6.516063 3.859752 2.143161 40 H 2.146629 3.858968 8.634294 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347069 4.695064 7.056075 4.011905 5.209922 43 H 7.540480 8.249447 2.209884 8.885541 9.510646 44 H 5.392262 4.655810 8.078522 5.858964 5.169128 45 H 9.207788 9.451648 2.733430 10.575118 10.796487 46 H 7.322526 6.538654 2.658011 8.563305 7.889378 47 H 11.205106 11.073955 4.641720 12.566685 12.451507 48 H 9.735457 8.736735 4.614400 10.947497 10.051560 21 22 23 24 25 21 C 0.000000 22 C 6.789134 0.000000 23 C 4.762108 8.798593 0.000000 24 C 7.882214 2.532677 9.735015 0.000000 25 C 2.086167 7.653704 5.206244 8.108692 0.000000 26 C 8.907653 3.020791 11.032396 1.398810 9.207546 27 C 8.111508 3.764151 9.684031 1.398536 7.999586 28 C 9.985947 4.400317 12.127092 2.417286 10.082400 29 C 9.280336 4.943582 10.909299 2.417778 8.988193 30 C 10.159252 5.203886 12.076006 2.792551 9.986348 31 C 11.412293 6.607490 13.340250 4.219541 11.096508 32 H 4.768280 4.222754 4.825174 5.677405 5.909050 33 H 3.240018 3.777746 6.089208 4.646066 3.879408 34 H 2.643092 4.398639 5.188978 5.923310 4.126215 35 H 6.313825 4.841995 5.709860 4.819754 6.491900 36 H 5.974147 5.788544 4.302599 6.341008 6.424102 37 H 6.864555 4.693787 5.912122 5.331244 7.509909 38 H 3.744709 5.587993 5.046299 5.588224 3.223237 39 H 4.671413 7.182134 3.363702 7.315517 4.221524 40 H 4.585877 8.498536 2.156133 9.954778 5.815710 41 H 5.639074 9.353118 2.136565 9.739186 5.283307 42 H 1.077135 6.816054 4.893453 8.224468 3.142609 43 H 7.505031 1.076257 9.765651 2.938771 8.437285 44 H 3.126887 8.501782 5.732299 8.719278 1.077002 45 H 9.007671 2.723254 11.278549 2.156183 9.526621 46 H 7.524607 4.024160 8.780423 2.138874 7.309410 47 H 10.823527 5.059514 13.114783 3.397059 10.978022 48 H 9.645309 5.881634 11.057964 3.397750 9.138302 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115556 8.060043 7.489737 8.366107 33 H 5.697480 4.984087 6.802430 6.215273 7.030197 34 H 6.919433 6.431199 8.153804 7.742802 8.521797 35 H 6.168265 4.571789 7.093153 5.752128 6.919115 36 H 7.648417 6.265824 8.688129 7.493892 8.624610 37 H 6.513112 5.466378 7.587192 6.705900 7.675110 38 H 6.888436 5.279139 7.749997 6.355855 7.521727 39 H 8.694032 6.916209 9.573259 7.985597 9.262336 40 H 11.120170 10.203263 12.349183 11.527127 12.540352 41 H 11.113086 9.382163 12.035772 10.451009 11.738712 42 H 9.184594 8.609254 10.342357 9.833597 10.642262 43 H 2.912382 4.307190 4.245363 5.305695 5.284010 44 H 9.821002 8.469895 10.594108 9.349945 10.381462 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347412 3.321929 0.000000 34 H 9.890953 2.564459 1.773120 0.000000 35 H 8.154590 3.051489 4.236473 4.682864 0.000000 36 H 9.893362 2.504637 4.716478 4.516013 1.771004 37 H 8.972760 2.479603 4.892105 4.822745 1.768409 38 H 8.692925 4.021730 2.539359 3.480365 3.449258 39 H 10.407872 4.271537 4.487457 4.651993 3.446746 40 H 13.893069 4.515338 6.118425 4.701977 6.465978 41 H 12.875880 5.759311 6.552776 6.205850 5.491413 42 H 11.941634 4.685885 3.632954 2.541506 6.705535 43 H 6.617418 5.156685 4.593965 5.158958 5.900071 44 H 11.403749 6.843408 4.766235 5.174156 7.101238 45 H 4.570839 6.836190 5.865047 6.895706 6.652777 46 H 4.586158 5.541064 4.534928 5.966325 3.686404 47 H 2.666694 8.938640 7.669725 8.971533 8.119374 48 H 2.667234 8.011645 6.727928 8.300425 5.950372 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930610 4.789796 0.000000 39 H 3.049339 4.601045 2.388796 0.000000 40 H 4.991472 6.190297 5.969473 4.938538 0.000000 41 H 4.431846 6.197462 4.713951 2.494737 4.285381 42 H 6.209065 6.989455 4.556529 5.338201 4.226671 43 H 6.830713 5.667184 6.563020 8.233769 9.336172 44 H 7.100965 8.264489 3.740773 4.579047 6.583819 45 H 7.983026 6.760853 7.385017 9.195123 11.159211 46 H 5.409505 4.816131 4.412978 5.909719 9.447314 47 H 9.682690 8.515722 8.761897 10.623762 13.249888 48 H 7.714797 7.085921 6.473735 7.966032 11.864698 41 42 43 44 45 41 H 0.000000 42 H 6.128464 0.000000 43 H 10.391952 7.462602 0.000000 44 H 5.479782 4.155135 9.288942 0.000000 45 H 11.553209 9.164773 2.250789 10.217516 0.000000 46 H 8.368598 8.082387 4.773563 7.752265 4.281213 47 H 13.082178 11.134973 4.694805 11.497469 2.449593 48 H 10.391731 10.284570 6.323475 9.390768 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212760538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814534795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1346 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1294 810. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000723 -0.000003442 -0.000002041 2 9 0.000000461 -0.000003620 -0.000000942 3 9 0.000000208 -0.000000251 -0.000000799 4 8 -0.000000151 0.000001309 0.000000615 5 7 -0.000000832 -0.000001880 0.000003076 6 7 0.000000278 0.000000151 -0.000001471 7 7 -0.000000797 -0.000000079 0.000004093 8 7 -0.000001320 -0.000002584 0.000005127 9 7 -0.000000384 0.000005298 0.000000726 10 6 0.000000037 -0.000000388 -0.000000006 11 6 0.000000485 -0.000000663 -0.000002004 12 6 -0.000000287 -0.000002054 0.000001268 13 6 0.000000116 -0.000000358 -0.000000169 14 6 0.000000766 0.000001107 -0.000003232 15 6 0.000000451 -0.000000990 -0.000001821 16 6 0.000000205 -0.000001945 -0.000000797 17 6 -0.000000081 0.000001346 -0.000000009 18 6 0.000000381 -0.000000643 -0.000001341 19 6 0.000000242 -0.000001980 -0.000000977 20 6 -0.000000049 0.000001402 -0.000000148 21 6 -0.000000695 -0.000002939 0.000003755 22 6 0.000000410 -0.000002424 -0.000001564 23 6 0.000000201 -0.000000291 -0.000000493 24 6 0.000000170 0.000000666 -0.000000944 25 6 -0.000001221 -0.000000646 0.000005291 26 6 0.000000213 -0.000000006 -0.000000879 27 6 -0.000000019 0.000002541 -0.000000366 28 6 0.000000143 0.000001225 -0.000000591 29 6 -0.000000080 0.000003777 -0.000000010 30 6 -0.000000097 0.000003063 -0.000000021 31 6 -0.000000334 0.000004367 0.000000421 32 1 0.000000688 -0.000001932 -0.000002532 33 1 -0.000000343 -0.000001696 0.000001684 34 1 -0.000000048 -0.000003300 0.000000782 35 1 0.000000551 0.000002268 -0.000002686 36 1 0.000000754 0.000001334 -0.000003392 37 1 0.000001096 0.000000732 -0.000004621 38 1 -0.000000522 0.000001531 0.000001929 39 1 -0.000000200 0.000002623 0.000000362 40 1 0.000000459 -0.000003265 -0.000001267 41 1 -0.000000114 0.000002698 0.000000046 42 1 -0.000000532 -0.000004461 0.000003062 43 1 0.000000529 -0.000003439 -0.000001639 44 1 -0.000001566 0.000000359 0.000006357 45 1 0.000000366 -0.000001473 -0.000001253 46 1 -0.000000041 0.000003068 -0.000000413 47 1 0.000000083 0.000000655 -0.000000519 48 1 -0.000000297 0.000005230 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006357 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000043 Search for a local minimum. Step number 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= 5.91D-12 DEPred=-1.24D-11 R=-4.76D-01 Trust test=-4.76D-01 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-3.69112711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 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0.00000 -0.00000 -0.00000 -3.13887 D102 0.00939 -0.00000 0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.467384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573144 2.602394 2 9 0 -3.555969 -0.942284 1.735037 3 9 0 -6.925334 -0.954864 -1.503820 4 8 0 -0.782270 0.312695 -1.216023 5 7 0 -2.180292 1.986194 0.808057 6 7 0 1.562388 -1.045275 0.237841 7 7 0 -1.971444 2.726879 -0.301210 8 7 0 -3.793198 3.458418 0.801936 9 7 0 8.655588 0.780376 -1.744312 10 6 0 -1.502349 -0.185896 -0.116561 11 6 0 -0.864619 -1.548203 0.272392 12 6 0 -1.373810 0.812792 1.053187 13 6 0 -2.968283 -0.396081 -0.486351 14 6 0 -0.773466 -2.475641 -0.936041 15 6 0 0.490713 -1.367157 0.889011 16 6 0 -3.929218 -0.766710 0.446874 17 6 0 -3.407845 -0.222464 -1.795839 18 6 0 2.654878 -0.936534 1.066530 19 6 0 -5.260992 -0.960874 0.140613 20 6 0 -4.735421 -0.407283 -2.156526 21 6 0 -3.275438 2.425729 1.441471 22 6 0 2.395062 -1.185955 2.386777 23 6 0 -5.638973 -0.773573 -1.176856 24 6 0 3.951082 -0.572953 0.484809 25 6 0 -2.963690 3.596885 -0.256557 26 6 0 5.120254 -0.544660 1.252210 27 6 0 4.025849 -0.245125 -0.872704 28 6 0 6.330432 -0.196254 0.684971 29 6 0 5.231518 0.103980 -1.451139 30 6 0 6.392606 0.130793 -0.673657 31 6 0 7.641076 0.489356 -1.264471 32 1 0 -1.520552 -1.988213 1.024420 33 1 0 -0.330063 1.111113 1.134394 34 1 0 -1.696967 0.379131 1.994470 35 1 0 -0.096414 -2.052491 -1.673594 36 1 0 -1.753598 -2.609433 -1.390736 37 1 0 -0.395695 -3.450295 -0.632517 38 1 0 -1.018348 1.250876 -1.305904 39 1 0 -2.679188 0.058525 -2.541327 40 1 0 -5.972365 -1.243673 0.900827 41 1 0 -5.069640 -0.271730 -3.174085 42 1 0 -3.644200 1.973883 2.347048 43 1 0 3.069485 -1.163942 3.225227 44 1 0 -3.084427 4.355395 -1.011552 45 1 0 5.089823 -0.802461 2.301322 46 1 0 3.122196 -0.267676 -1.463147 47 1 0 7.229050 -0.178165 1.284236 48 1 0 5.281162 0.356807 -2.500344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720037 4.673647 0.000000 4 O 4.523455 4.239944 6.279074 0.000000 5 N 4.942801 3.365673 6.042352 2.975224 0.000000 6 N 2.557727 5.333834 8.665044 3.074935 4.850010 7 N 5.855479 4.485507 6.288285 2.842410 1.350076 8 N 7.009342 4.504789 5.882503 4.799314 2.183792 9 N 9.330047 12.813881 15.679095 9.464195 11.197539 10 C 3.789004 2.866687 5.650182 1.405675 2.456114 11 C 2.830616 3.122472 6.343441 2.384345 3.809185 12 C 3.545635 2.882191 6.362571 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823412 14 C 3.953883 4.150682 6.362438 2.802372 4.992895 15 C 1.743993 4.155949 7.803422 2.978852 4.287865 16 C 5.207841 1.352592 3.580129 3.719357 3.281413 17 C 6.196306 3.606545 3.604776 2.741574 3.628406 18 C 2.534033 6.246723 9.919047 4.310987 5.655795 19 C 6.517456 2.334446 2.339707 4.849886 4.315253 20 C 7.349437 4.101414 2.349807 4.126780 4.587610 21 C 5.786415 3.392401 5.781426 4.212252 1.339309 22 C 1.710950 5.991570 10.102472 5.032053 5.786946 23 C 7.459579 3.584201 1.339588 4.976854 4.849605 24 C 3.972344 7.619402 11.063315 5.107037 6.651877 25 C 6.974145 4.992123 6.161875 4.057717 2.083613 26 C 4.695259 8.698740 12.363664 6.455000 7.739539 27 C 4.961884 8.048000 10.992290 4.852530 6.805875 28 C 6.066075 9.969961 13.456658 7.379928 8.786959 29 C 6.276553 9.405653 12.202991 6.022001 7.973809 30 C 6.749782 10.292106 13.387881 7.197646 8.895649 31 C 8.172933 11.679916 14.639787 8.425338 10.148653 32 H 2.789931 2.396219 6.055698 3.295273 4.034597 33 H 3.242016 3.870875 7.397704 2.523176 2.072585 34 H 3.183076 2.295502 6.430661 3.338914 2.055196 35 H 4.383793 4.981952 6.918653 2.504771 5.178041 36 H 4.821775 3.974718 5.431136 3.084288 5.112391 37 H 3.909456 4.677902 7.044327 3.827534 5.900462 38 H 5.133273 4.527338 6.308482 0.971594 2.521832 39 H 6.389695 4.478577 4.486996 2.327946 3.896559 40 H 6.934939 2.574047 2.602669 5.817252 4.982014 41 H 8.297134 5.180765 2.588447 4.749431 5.413317 42 H 5.647104 2.981001 5.845732 4.862680 2.124070 43 H 2.443399 6.794589 11.059115 6.061450 6.582266 44 H 7.928027 5.985942 6.572195 4.656733 3.121146 45 H 4.425355 8.665445 12.604219 6.935183 7.928493 46 H 4.888333 7.435144 10.071084 3.955093 6.193115 47 H 6.764523 10.821447 14.447252 8.406752 9.666794 48 H 7.096623 9.885392 12.317147 6.198116 8.323084 6 7 8 9 10 6 N 0.000000 7 N 5.196892 0.000000 8 N 7.020239 2.251859 0.000000 9 N 7.587846 10.899780 12.985667 0.000000 10 C 3.202616 2.956078 4.401437 10.332809 0.000000 11 C 2.478809 4.453134 5.824366 10.006184 1.553662 12 C 3.569098 2.419770 3.593870 10.412294 1.543442 13 C 4.633885 3.283419 4.146966 11.750783 1.526396 14 C 2.979960 5.376279 6.881308 10.008097 2.538848 15 C 1.294650 4.923411 6.453344 8.843724 2.525639 16 C 5.502638 4.074024 4.242201 12.867482 2.558221 17 C 5.432871 3.604967 4.521706 12.105154 2.540123 18 C 1.375531 6.057570 7.807900 6.845227 4.386993 19 C 6.824595 4.961437 4.703393 14.151187 3.846313 20 C 6.767748 4.572170 4.958218 13.449890 3.829258 21 C 6.074632 2.197278 1.320427 12.458161 3.520212 22 C 2.308910 6.449955 7.897879 7.754130 4.738844 23 C 7.344031 5.144967 5.023171 14.389970 4.310597 24 C 2.447436 6.825176 8.736498 5.378926 5.500125 25 C 6.502266 1.320401 1.351911 12.047977 4.057653 26 C 3.733360 7.962931 9.781463 4.820109 6.772085 27 C 2.818189 6.717658 8.812386 4.821393 5.579986 28 C 4.863641 8.856545 10.763744 3.501652 7.873692 29 C 4.199519 7.751426 9.888079 3.502529 6.870961 30 C 5.054203 8.765598 10.816704 2.586377 7.920920 31 C 6.446897 9.916396 11.992830 1.159385 9.239907 32 H 3.318487 4.918606 5.905946 10.903430 2.133194 33 H 3.005858 2.713998 4.196865 9.441306 2.149738 34 H 3.967124 3.295058 3.911308 11.014303 2.193989 35 H 2.723911 5.314278 7.082695 9.199329 2.808057 36 H 4.011810 5.450756 6.766578 10.952943 2.749578 37 H 3.221139 6.383590 7.831411 10.052879 3.485283 38 H 3.783603 2.023953 4.125048 9.695288 1.926942 39 H 5.189712 3.555156 4.896702 11.385668 2.706322 40 H 7.566467 5.763467 5.183455 15.002351 4.704786 41 H 7.498226 5.181108 5.599290 13.839546 4.699083 42 H 6.377509 3.221550 2.147886 13.017237 3.914274 43 H 3.348119 7.279094 8.621773 7.725363 5.746808 44 H 7.233333 2.096517 2.143750 12.294131 4.891554 45 H 4.093863 8.312093 9.965506 5.620250 7.048620 46 H 2.435369 6.021845 8.175393 5.638785 4.817302 47 H 5.827339 9.777627 11.616682 3.482228 8.843055 48 H 4.826258 7.940638 10.142439 3.483926 7.210616 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056798 0.000000 15 C 1.499975 2.873252 3.846982 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845994 4.482390 17 C 3.535981 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392112 5.858624 4.258249 2.213720 19 C 4.437389 4.369081 2.443070 4.857118 5.814403 20 C 4.710036 4.805337 2.431539 4.633009 6.124470 21 C 4.792799 2.523592 3.431246 5.994652 5.373555 22 C 3.902226 4.469659 6.135490 4.769065 2.429543 23 C 5.049240 5.067668 2.784220 5.160250 6.495630 24 C 4.918050 5.531530 6.989424 5.287759 3.573275 25 C 5.581919 3.463282 3.999575 6.491098 6.155237 26 C 6.147020 6.637406 8.274607 6.576707 4.716043 27 C 5.189021 5.829628 7.006422 5.292696 4.106066 28 C 7.332581 7.778760 9.374328 7.634701 5.959443 29 C 6.546996 7.099608 8.271495 6.555883 5.487785 30 C 7.508752 7.985258 9.377576 7.629871 6.286344 31 C 8.880340 9.313663 10.674641 8.927686 7.694921 32 H 1.090598 2.804994 2.629304 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165106 2.622157 34 H 2.715322 1.085590 2.893384 4.194100 3.009569 35 H 2.152047 4.156552 3.521488 1.086941 2.716864 36 H 2.163905 4.222395 2.681846 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217063 2.425610 2.680743 3.752825 3.734838 39 H 3.713657 3.897879 2.124422 3.553972 4.883448 40 H 5.155263 5.039739 3.415726 5.649812 6.464269 41 H 5.584781 5.718844 3.413953 5.321952 6.973252 42 H 4.943213 2.859524 3.755229 6.230413 5.512343 43 H 4.933971 5.326172 7.128820 5.814205 3.485580 44 H 6.436500 4.442904 4.781825 7.211748 7.010091 45 H 6.334672 6.778306 8.536354 6.903492 4.844101 46 H 4.532829 5.264354 6.169648 4.508784 3.696784 47 H 8.270932 8.662827 10.352201 8.616744 6.853837 48 H 7.006265 7.558053 8.525043 6.865008 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615371 6.742378 0.000000 19 C 1.380260 2.780153 7.969876 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407097 4.184571 6.827448 4.135666 4.806567 22 C 6.628387 7.217778 1.368491 7.981922 8.490684 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882773 7.712199 1.466539 9.226661 9.080717 25 C 4.524159 4.141750 7.339670 5.119425 4.773078 26 C 9.087949 9.062169 2.503222 10.448884 10.429414 27 C 8.080621 7.490828 2.473507 9.369340 8.856316 28 C 10.278255 10.049336 3.768727 11.629363 11.426799 29 C 9.395725 8.652398 3.749720 10.665851 10.004940 30 C 10.421188 9.870812 4.258879 11.732908 11.239280 31 C 11.763422 11.084570 5.685850 13.059127 12.440956 32 H 2.761757 3.825390 4.306044 3.978371 4.790943 33 H 4.117380 4.453923 3.620406 5.440110 5.704634 34 H 2.948042 4.201841 4.640108 4.234936 5.203981 35 H 4.565086 3.785435 4.040204 5.581742 4.945737 36 H 3.392014 2.932279 5.317086 4.167084 3.785123 37 H 4.566454 4.565661 4.302529 5.519607 5.515047 38 H 3.951714 2.849643 4.889355 4.998428 4.158086 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634299 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347050 4.695031 7.056106 4.011879 5.209884 43 H 7.540483 8.249442 2.209884 8.885546 9.510644 44 H 5.392276 4.655803 8.078525 5.858980 5.169125 45 H 9.207788 9.451640 2.733431 10.575119 10.796480 46 H 7.322544 6.538667 2.658011 8.563318 7.889385 47 H 11.205110 11.073950 4.641720 12.566689 12.451501 48 H 9.735476 8.736746 4.614400 10.947510 10.051566 21 22 23 24 25 21 C 0.000000 22 C 6.789141 0.000000 23 C 4.762086 8.798594 0.000000 24 C 7.882252 2.532677 9.735016 0.000000 25 C 2.086167 7.653692 5.206246 8.108714 0.000000 26 C 8.907676 3.020790 11.032395 1.398810 9.207548 27 C 8.111576 3.764152 9.684036 1.398536 7.999646 28 C 9.985982 4.400317 12.127092 2.417286 10.082414 29 C 9.280411 4.943583 10.909304 2.417778 8.988262 30 C 10.159310 5.203887 12.076009 2.792551 9.986393 31 C 11.412359 6.607491 13.340253 4.219542 11.096562 32 H 4.768274 4.222756 4.825180 5.677405 5.909050 33 H 3.240023 3.777736 6.089207 4.646100 3.879407 34 H 2.643094 4.398647 5.188974 5.923343 4.126216 35 H 6.313816 4.841999 5.709846 4.819747 6.491896 36 H 5.974131 5.788547 4.302588 6.341001 6.424100 37 H 6.864547 4.693794 5.912115 5.331228 7.509906 38 H 3.744703 5.587970 5.046307 5.588224 3.223235 39 H 4.671385 7.182127 3.363702 7.315514 4.221505 40 H 4.585872 8.498542 2.156133 9.954785 5.815726 41 H 5.639042 9.353115 2.136565 9.739182 5.283292 42 H 1.077135 6.816072 4.893418 8.224513 3.142609 43 H 7.505037 1.076257 9.765652 2.938771 8.437268 44 H 3.126886 8.501765 5.732307 8.719295 1.077002 45 H 9.007671 2.723253 11.278547 2.156183 9.526597 46 H 7.524690 4.024162 8.780431 2.138874 7.309494 47 H 10.823551 5.059513 13.114782 3.397059 10.978023 48 H 9.645401 5.881636 11.057971 3.397750 9.138396 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697493 4.984154 6.802454 6.215343 7.030246 34 H 6.919454 6.431252 8.153833 7.742857 8.521841 35 H 6.168266 4.571766 7.093151 5.752105 6.919103 36 H 7.648418 6.265805 8.688126 7.493872 8.624598 37 H 6.513111 5.466338 7.587183 6.705859 7.675084 38 H 6.888421 5.279167 7.749989 6.355887 7.521740 39 H 8.694024 6.916215 9.573253 7.985603 9.262336 40 H 11.120175 10.203274 12.349190 11.527138 12.540362 41 H 11.113079 9.382163 12.035765 10.451007 11.738707 42 H 9.184628 8.609324 10.342402 9.833674 10.642327 43 H 2.912381 4.307192 4.245362 5.305697 5.284011 44 H 9.820996 8.469953 10.594115 9.350012 10.381503 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347466 3.321924 0.000000 34 H 9.891000 2.564456 1.773120 0.000000 35 H 8.154576 3.051489 4.236481 4.682868 0.000000 36 H 9.893348 2.504637 4.716480 4.516009 1.771004 37 H 8.972731 2.479603 4.892108 4.822746 1.768408 38 H 8.692943 4.021730 2.539354 3.480364 3.449259 39 H 10.407873 4.271549 4.487454 4.651989 3.446748 40 H 13.893080 4.515336 6.118427 4.701977 6.465960 41 H 12.875875 5.759321 6.552772 6.205845 5.491407 42 H 11.941706 4.685875 3.632961 2.541508 6.705523 43 H 6.617419 5.156686 4.593951 5.158963 5.900075 44 H 11.403799 6.843410 4.766233 5.174157 7.101234 45 H 4.570839 6.836193 5.865036 6.895711 6.652788 46 H 4.586158 5.541060 4.535016 5.966390 3.686367 47 H 2.666694 8.938641 7.669738 8.971554 8.119376 48 H 2.667235 8.011641 6.728012 8.300490 5.950341 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930620 4.789797 0.000000 39 H 3.049357 4.601056 2.388799 0.000000 40 H 4.991448 6.190281 5.969482 4.938538 0.000000 41 H 4.431852 6.197467 4.713957 2.494736 4.285381 42 H 6.209040 6.989442 4.556522 5.338169 4.226651 43 H 6.830717 5.667193 6.562993 8.233761 9.336180 44 H 7.100966 8.264488 3.740771 4.579031 6.583840 45 H 7.983035 6.760869 7.384986 9.195112 11.159214 46 H 5.409477 4.816074 4.413029 5.909732 9.447327 47 H 9.682691 8.515721 8.761881 10.623753 13.249893 48 H 7.714769 7.085867 6.473784 7.966042 11.864712 41 42 43 44 45 41 H 0.000000 42 H 6.128423 0.000000 43 H 10.391948 7.462621 0.000000 44 H 5.479773 4.155134 9.288919 0.000000 45 H 11.553200 9.164787 2.250785 10.217484 0.000000 46 H 8.368602 8.082468 4.773566 7.752348 4.281213 47 H 13.082169 11.135010 4.694804 11.497462 2.449592 48 H 10.391732 10.284660 6.323477 9.390863 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897531 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1207714320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0809488456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3511 2967. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1456 483. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000564 -0.000003281 -0.000002139 2 9 0.000000293 -0.000003597 -0.000000991 3 9 0.000000205 -0.000000250 -0.000000783 4 8 -0.000000267 0.000001543 0.000000625 5 7 -0.000000480 -0.000001834 0.000002949 6 7 0.000000394 0.000000239 -0.000001340 7 7 -0.000001143 -0.000000452 0.000003980 8 7 -0.000000978 -0.000002195 0.000005194 9 7 -0.000000413 0.000005376 0.000000744 10 6 0.000000010 -0.000000305 -0.000000056 11 6 0.000000515 -0.000000680 -0.000001916 12 6 -0.000000210 -0.000001779 0.000001435 13 6 0.000000023 -0.000000296 -0.000000318 14 6 0.000000730 0.000000952 -0.000003277 15 6 0.000000504 -0.000001162 -0.000001729 16 6 0.000000281 -0.000001959 -0.000000602 17 6 -0.000000033 0.000001333 0.000000066 18 6 0.000000284 -0.000000533 -0.000001277 19 6 0.000000378 -0.000001961 -0.000000802 20 6 0.000000005 0.000001380 -0.000000167 21 6 -0.000000841 -0.000003300 0.000003638 22 6 0.000000597 -0.000002602 -0.000001711 23 6 0.000000110 -0.000000249 -0.000000750 24 6 0.000000215 0.000000650 -0.000000808 25 6 -0.000001311 -0.000000637 0.000005304 26 6 0.000000231 -0.000000025 -0.000000927 27 6 0.000000018 0.000002592 -0.000000507 28 6 -0.000000005 0.000001134 -0.000000377 29 6 -0.000000231 0.000003770 -0.000000018 30 6 -0.000000138 0.000003114 -0.000000061 31 6 -0.000000197 0.000004285 0.000000346 32 1 0.000000704 -0.000001946 -0.000002534 33 1 -0.000000349 -0.000001679 0.000001723 34 1 -0.000000046 -0.000003393 0.000000734 35 1 0.000000578 0.000002307 -0.000002723 36 1 0.000000787 0.000001339 -0.000003369 37 1 0.000001090 0.000000751 -0.000004632 38 1 -0.000000542 0.000001396 0.000001936 39 1 -0.000000195 0.000002620 0.000000383 40 1 0.000000410 -0.000003270 -0.000001230 41 1 -0.000000129 0.000002689 0.000000052 42 1 -0.000000603 -0.000004520 0.000003103 43 1 0.000000557 -0.000003450 -0.000001662 44 1 -0.000001552 0.000000364 0.000006359 45 1 0.000000368 -0.000001488 -0.000001272 46 1 -0.000000008 0.000003092 -0.000000403 47 1 0.000000116 0.000000650 -0.000000512 48 1 -0.000000295 0.000005265 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006359 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000047 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= -7.73D-12 DEPred=-1.47D-11 R= 5.27D-01 Trust test= 5.27D-01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-4.02737055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88990 0.00000 0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 -0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 -0.00000 -0.00000 2.21559 A57 1.92432 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 -0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 0.00000 0.00000 -0.00000 -0.00000 2.12302 A68 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 -0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 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0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.525428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573183 2.602388 2 9 0 -3.555964 -0.942249 1.735049 3 9 0 -6.925346 -0.954850 -1.503791 4 8 0 -0.782273 0.312669 -1.216045 5 7 0 -2.180269 1.986193 0.808032 6 7 0 1.562382 -1.045280 0.237841 7 7 0 -1.971437 2.726859 -0.301250 8 7 0 -3.793153 3.458441 0.801930 9 7 0 8.655570 0.780441 -1.744287 10 6 0 -1.502347 -0.185908 -0.116574 11 6 0 -0.864624 -1.548216 0.272388 12 6 0 -1.373792 0.812789 1.053165 13 6 0 -2.968285 -0.396086 -0.486351 14 6 0 -0.773474 -2.475662 -0.936039 15 6 0 0.490709 -1.367174 0.889008 16 6 0 -3.929218 -0.766691 0.446885 17 6 0 -3.407852 -0.222488 -1.795840 18 6 0 2.654873 -0.936549 1.066531 19 6 0 -5.260996 -0.960848 0.140634 20 6 0 -4.735431 -0.407301 -2.156518 21 6 0 -3.275394 2.425751 1.441465 22 6 0 2.395059 -1.185991 2.386775 23 6 0 -5.638982 -0.773566 -1.176837 24 6 0 3.951075 -0.572954 0.484815 25 6 0 -2.963669 3.596881 -0.256585 26 6 0 5.120252 -0.544694 1.252210 27 6 0 4.025834 -0.245079 -0.872688 28 6 0 6.330427 -0.196271 0.684975 29 6 0 5.231501 0.104043 -1.451117 30 6 0 6.392594 0.130824 -0.673641 31 6 0 7.641060 0.489406 -1.264450 32 1 0 -1.520560 -1.988218 1.024418 33 1 0 -0.330042 1.111104 1.134360 34 1 0 -1.696942 0.379137 1.994455 35 1 0 -0.096418 -2.052520 -1.673594 36 1 0 -1.753606 -2.609450 -1.390736 37 1 0 -0.395710 -3.450317 -0.632509 38 1 0 -1.018353 1.250848 -1.305936 39 1 0 -2.679196 0.058483 -2.541336 40 1 0 -5.972368 -1.243628 0.900855 41 1 0 -5.069654 -0.271762 -3.174077 42 1 0 -3.644142 1.973922 2.347057 43 1 0 3.069482 -1.163987 3.225225 44 1 0 -3.084413 4.355383 -1.011587 45 1 0 5.089825 -0.802534 2.301312 46 1 0 3.122177 -0.267605 -1.463125 47 1 0 7.229049 -0.178208 1.284235 48 1 0 5.281139 0.356908 -2.500313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720031 4.673647 0.000000 4 O 4.523473 4.239945 6.279072 0.000000 5 N 4.942820 3.365660 6.042352 2.975224 0.000000 6 N 2.557727 5.333827 8.665045 3.074934 4.849988 7 N 5.855506 4.485487 6.288267 2.842406 1.350076 8 N 7.009355 4.504780 5.882527 4.799323 2.183792 9 N 9.330047 12.813860 15.679095 9.464182 11.197480 10 C 3.789015 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122480 6.343442 2.384346 3.809184 12 C 3.545653 2.882187 6.362573 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411106 2.823411 14 C 3.953874 4.150701 6.362448 2.802369 4.992895 15 C 1.743993 4.155948 7.803421 2.978860 4.287860 16 C 5.207840 1.352592 3.580129 3.719357 3.281405 17 C 6.196308 3.606545 3.604776 2.741572 3.628413 18 C 2.534032 6.246714 9.919047 4.310994 5.655779 19 C 6.517452 2.334446 2.339708 4.849884 4.315246 20 C 7.349436 4.101414 2.349807 4.126778 4.587616 21 C 5.786425 3.392394 5.781449 4.212259 1.339309 22 C 1.710950 5.991563 10.102469 5.032070 5.786951 23 C 7.459576 3.584201 1.339588 4.976852 4.849605 24 C 3.972344 7.619389 11.063315 5.107038 6.651848 25 C 6.974167 4.992106 6.161872 4.057721 2.083613 26 C 4.695259 8.698730 12.363665 6.455010 7.739527 27 C 4.961883 8.047981 10.992289 4.852512 6.805814 28 C 6.066075 9.969948 13.456659 7.379933 8.786935 29 C 6.276552 9.405632 12.202990 6.021982 7.973743 30 C 6.749781 10.292088 13.387881 7.197638 8.895601 31 C 8.172932 11.679897 14.639787 8.425327 10.148599 32 H 2.789927 2.396230 6.055692 3.295273 4.034598 33 H 3.242045 3.870873 7.397706 2.523175 2.072586 34 H 3.183085 2.295499 6.430665 3.338914 2.055196 35 H 4.383785 4.981968 6.918669 2.504769 5.178040 36 H 4.821768 3.974743 5.431149 3.084280 5.112392 37 H 3.909440 4.677920 7.044334 3.827533 5.900461 38 H 5.133300 4.527332 6.308472 0.971594 2.521833 39 H 6.389699 4.478577 4.486996 2.327944 3.896570 40 H 6.934933 2.574046 2.602669 5.817251 4.982005 41 H 8.297133 5.180765 2.588447 4.749430 5.413326 42 H 5.647105 2.981004 5.845771 4.862689 2.124070 43 H 2.443400 6.794581 11.059111 6.061470 6.582275 44 H 7.928052 5.985923 6.572184 4.656736 3.121146 45 H 4.425355 8.665440 12.604220 6.935202 7.928503 46 H 4.888332 7.435121 10.071081 3.955060 6.193036 47 H 6.764523 10.821437 14.447255 8.406762 9.666781 48 H 7.096622 9.885368 12.317145 6.198087 8.323000 6 7 8 9 10 6 N 0.000000 7 N 5.196877 0.000000 8 N 7.020217 2.251859 0.000000 9 N 7.587846 10.899733 12.985592 0.000000 10 C 3.202608 2.956072 4.401445 10.332790 0.000000 11 C 2.478809 4.453129 5.824372 10.006184 1.553662 12 C 3.569074 2.419770 3.593870 10.412246 1.543442 13 C 4.633881 3.283406 4.146981 11.750771 1.526396 14 C 2.979969 5.376272 6.881321 10.008114 2.538849 15 C 1.294650 4.923412 6.453341 8.843724 2.525640 16 C 5.502635 4.074004 4.242206 12.867469 2.558222 17 C 5.432870 3.604960 4.521737 12.105151 2.540123 18 C 1.375530 6.057568 7.807880 6.845226 4.386989 19 C 6.824593 4.961416 4.703402 14.151177 3.846314 20 C 6.767748 4.572159 4.958252 13.449891 3.829258 21 C 6.074607 2.197277 1.320427 12.458088 3.520219 22 C 2.308910 6.449974 7.897876 7.754129 4.738849 23 C 7.344031 5.144950 5.023195 14.389967 4.310597 24 C 2.447435 6.825160 8.736462 5.378926 5.500117 25 C 6.502250 1.320401 1.351911 12.047917 4.057654 26 C 3.733358 7.962936 9.781443 4.820109 6.772083 27 C 2.818189 6.717605 8.812319 4.821393 5.579964 28 C 4.863640 8.856539 10.763711 3.501652 7.873686 29 C 4.199519 7.751366 9.888002 3.502529 6.870938 30 C 5.054203 8.765562 10.816644 2.586377 7.920905 31 C 6.446896 9.916353 11.992762 1.159385 9.239890 32 H 3.318489 4.918601 5.905952 10.903431 2.133194 33 H 3.005828 2.714004 4.196861 9.441248 2.149738 34 H 3.967096 3.295058 3.911307 11.014252 2.193988 35 H 2.723919 5.314272 7.082708 9.199345 2.808058 36 H 4.011816 5.450745 6.766597 10.952959 2.749577 37 H 3.221155 6.383584 7.831422 10.052912 3.485284 38 H 3.783603 2.023949 4.125055 9.695268 1.926941 39 H 5.189712 3.555156 4.896738 11.385668 2.706321 40 H 7.566465 5.763443 5.183456 15.002340 4.704787 41 H 7.498228 5.181101 5.599331 13.839552 4.699082 42 H 6.377481 3.221550 2.147887 13.017158 3.914285 43 H 3.348119 7.279120 8.621773 7.725362 5.746815 44 H 7.233321 2.096517 2.143750 12.294074 4.891554 45 H 4.093861 8.312122 9.965508 5.620250 7.048627 46 H 2.435370 6.021766 8.175309 5.638785 4.817271 47 H 5.827338 9.777633 11.616659 3.482228 8.843054 48 H 4.826259 7.940555 10.142342 3.483926 7.210586 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056804 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167486 3.064725 1.389845 3.846009 4.482389 17 C 3.535977 3.650484 1.392163 3.571554 4.870061 18 C 3.659461 4.392095 5.858622 4.258253 2.213720 19 C 4.437392 4.369080 2.443070 4.857133 5.814402 20 C 4.710033 4.805341 2.431540 4.633010 6.124469 21 C 4.792804 2.523592 3.431262 5.994663 5.373548 22 C 3.902226 4.469661 6.135492 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160260 6.495629 24 C 4.918050 5.531501 6.989420 5.287767 3.573274 25 C 5.581920 3.463282 3.999575 6.491101 6.155238 26 C 6.147019 6.637392 8.274606 6.576707 4.716042 27 C 5.189021 5.829575 7.006409 5.292719 4.106066 28 C 7.332581 7.778737 9.374326 7.634705 5.959442 29 C 6.546997 7.099552 8.271481 6.555906 5.487784 30 C 7.508752 7.985216 9.377567 7.629885 6.286344 31 C 8.880340 9.313618 10.674631 8.927702 7.694920 32 H 1.090598 2.804997 2.629300 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165102 2.622153 34 H 2.715319 1.085590 2.893386 4.194099 3.009557 35 H 2.152047 4.156549 3.521497 1.086941 2.716863 36 H 2.163905 4.222396 2.681853 1.088718 3.431826 37 H 2.157940 4.687453 3.995977 1.088480 2.727680 38 H 3.217064 2.425612 2.680736 3.752821 3.734848 39 H 3.713650 3.897884 2.124422 3.553962 4.883447 40 H 5.155268 5.039738 3.415726 5.649831 6.464268 41 H 5.584777 5.718849 3.413953 5.321950 6.973251 42 H 4.943220 2.859524 3.755253 6.230429 5.512333 43 H 4.933971 5.326178 7.128822 5.814200 3.485580 44 H 6.436500 4.442905 4.781822 7.211749 7.010094 45 H 6.334670 6.778310 8.536358 6.903484 4.844099 46 H 4.532830 5.264285 6.169629 4.508817 3.696784 47 H 8.270931 8.662813 10.352201 8.616745 6.853836 48 H 7.006267 7.557985 8.525025 6.865038 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615366 6.742380 0.000000 19 C 1.380260 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407105 4.184598 6.827423 4.135678 4.806597 22 C 6.628383 7.217782 1.368491 7.981918 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882765 7.712199 1.466539 9.226655 9.080719 25 C 4.524149 4.141761 7.339662 5.119414 4.773087 26 C 9.087945 9.062173 2.503222 10.448880 10.429419 27 C 8.080607 7.490822 2.473507 9.369331 8.856314 28 C 10.278248 10.049339 3.768726 11.629358 11.426803 29 C 9.395710 8.652392 3.749720 10.665841 10.004938 30 C 10.421176 9.870811 4.258878 11.732900 11.239281 31 C 11.763409 11.084568 5.685850 13.059118 12.440957 32 H 2.761758 3.825380 4.306044 3.978370 4.790934 33 H 4.117379 4.453926 3.620386 5.440109 5.704637 34 H 2.948042 4.201845 4.640083 4.234937 5.203986 35 H 4.565101 3.785441 4.040207 5.581759 4.945746 36 H 3.392034 2.932273 5.317090 4.167105 3.785123 37 H 4.566467 4.565656 4.302536 5.519620 5.515045 38 H 3.951706 2.849637 4.889366 4.998418 4.158078 39 H 3.342594 1.079652 6.516063 3.859752 2.143161 40 H 2.146629 3.858968 8.634293 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347071 4.695066 7.056073 4.011907 5.209925 43 H 7.540479 8.249447 2.209884 8.885541 9.510646 44 H 5.392261 4.655810 8.078522 5.858963 5.169128 45 H 9.207787 9.451647 2.733430 10.575117 10.796486 46 H 7.322527 6.538655 2.658011 8.563306 7.889379 47 H 11.205106 11.073955 4.641720 12.566685 12.451507 48 H 9.735458 8.736736 4.614400 10.947497 10.051562 21 22 23 24 25 21 C 0.000000 22 C 6.789133 0.000000 23 C 4.762109 8.798593 0.000000 24 C 7.882212 2.532677 9.735015 0.000000 25 C 2.086167 7.653704 5.206243 8.108692 0.000000 26 C 8.907650 3.020790 11.032396 1.398810 9.207545 27 C 8.111508 3.764152 9.684032 1.398536 7.999587 28 C 9.985944 4.400317 12.127092 2.417286 10.082398 29 C 9.280335 4.943582 10.909300 2.417778 8.988194 30 C 10.159250 5.203886 12.076007 2.792551 9.986348 31 C 11.412291 6.607490 13.340251 4.219541 11.096508 32 H 4.768280 4.222754 4.825174 5.677405 5.909050 33 H 3.240017 3.777746 6.089208 4.646065 3.879408 34 H 2.643092 4.398638 5.188978 5.923309 4.126215 35 H 6.313826 4.841995 5.709860 4.819755 6.491901 36 H 5.974148 5.788544 4.302600 6.341009 6.424103 37 H 6.864556 4.693787 5.912122 5.331245 7.509909 38 H 3.744709 5.587994 5.046298 5.588225 3.223238 39 H 4.671415 7.182134 3.363702 7.315517 4.221525 40 H 4.585877 8.498536 2.156133 9.954778 5.815709 41 H 5.639076 9.353118 2.136565 9.739186 5.283307 42 H 1.077135 6.816053 4.893455 8.224466 3.142609 43 H 7.505030 1.076257 9.765650 2.938771 8.437285 44 H 3.126887 8.501783 5.732298 8.719278 1.077002 45 H 9.007667 2.723254 11.278549 2.156183 9.526619 46 H 7.524608 4.024160 8.780424 2.138874 7.309412 47 H 10.823523 5.059514 13.114783 3.397059 10.978020 48 H 9.645310 5.881635 11.057966 3.397750 9.138304 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115556 8.060043 7.489737 8.366107 33 H 5.697478 4.984087 6.802427 6.215273 7.030195 34 H 6.919431 6.431199 8.153802 7.742801 8.521795 35 H 6.168266 4.571789 7.093154 5.752128 6.919116 36 H 7.648418 6.265824 8.688130 7.493892 8.624610 37 H 6.513113 5.466378 7.587193 6.705900 7.675111 38 H 6.888436 5.279141 7.749997 6.355857 7.521728 39 H 8.694032 6.916210 9.573259 7.985598 9.262337 40 H 11.120169 10.203264 12.349183 11.527127 12.540352 41 H 11.113086 9.382164 12.035773 10.451010 11.738713 42 H 9.184591 8.609253 10.342353 9.833596 10.642259 43 H 2.912382 4.307190 4.245362 5.305695 5.284010 44 H 9.821001 8.469897 10.594107 9.349947 10.381463 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347411 3.321929 0.000000 34 H 9.890951 2.564460 1.773120 0.000000 35 H 8.154591 3.051489 4.236472 4.682864 0.000000 36 H 9.893362 2.504637 4.716478 4.516013 1.771004 37 H 8.972761 2.479603 4.892105 4.822744 1.768409 38 H 8.692926 4.021730 2.539359 3.480365 3.449258 39 H 10.407873 4.271537 4.487457 4.651993 3.446746 40 H 13.893070 4.515338 6.118425 4.701977 6.465979 41 H 12.875881 5.759310 6.552776 6.205850 5.491414 42 H 11.941631 4.685886 3.632953 2.541506 6.705536 43 H 6.617418 5.156684 4.593966 5.158957 5.900071 44 H 11.403750 6.843408 4.766235 5.174156 7.101239 45 H 4.570839 6.836190 5.865044 6.895703 6.652779 46 H 4.586158 5.541064 4.534929 5.966326 3.686403 47 H 2.666694 8.938640 7.669722 8.971531 8.119375 48 H 2.667234 8.011645 6.727928 8.300425 5.950372 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930609 4.789796 0.000000 39 H 3.049338 4.601044 2.388796 0.000000 40 H 4.991473 6.190298 5.969473 4.938538 0.000000 41 H 4.431846 6.197461 4.713951 2.494737 4.285381 42 H 6.209067 6.989456 4.556529 5.338203 4.226673 43 H 6.830713 5.667184 6.563022 8.233770 9.336171 44 H 7.100965 8.264489 3.740773 4.579048 6.583817 45 H 7.983027 6.760855 7.385016 9.195123 11.159210 46 H 5.409504 4.816130 4.412980 5.909721 9.447315 47 H 9.682691 8.515724 8.761896 10.623763 13.249887 48 H 7.714797 7.085921 6.473737 7.966033 11.864699 41 42 43 44 45 41 H 0.000000 42 H 6.128467 0.000000 43 H 10.391952 7.462600 0.000000 44 H 5.479783 4.155135 9.288943 0.000000 45 H 11.553209 9.164768 2.250788 10.217514 0.000000 46 H 8.368600 8.082388 4.773563 7.752268 4.281213 47 H 13.082178 11.134968 4.694805 11.497467 2.449593 48 H 10.391732 10.284570 6.323475 9.390771 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212696150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814470417 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2229. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2229. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1529 428. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000731 -0.000003450 -0.000002031 2 9 0.000000468 -0.000003621 -0.000000948 3 9 0.000000203 -0.000000252 -0.000000801 4 8 -0.000000142 0.000001296 0.000000613 5 7 -0.000000836 -0.000001902 0.000003084 6 7 0.000000274 0.000000152 -0.000001472 7 7 -0.000000794 -0.000000053 0.000004115 8 7 -0.000001342 -0.000002594 0.000005105 9 7 -0.000000370 0.000005298 0.000000720 10 6 0.000000037 -0.000000380 -0.000000005 11 6 0.000000489 -0.000000671 -0.000002005 12 6 -0.000000293 -0.000002065 0.000001260 13 6 0.000000116 -0.000000366 -0.000000159 14 6 0.000000767 0.000001117 -0.000003229 15 6 0.000000441 -0.000000980 -0.000001832 16 6 0.000000210 -0.000001942 -0.000000799 17 6 -0.000000086 0.000001348 -0.000000018 18 6 0.000000397 -0.000000653 -0.000001340 19 6 0.000000236 -0.000001983 -0.000000980 20 6 -0.000000043 0.000001407 -0.000000151 21 6 -0.000000680 -0.000002920 0.000003755 22 6 0.000000403 -0.000002408 -0.000001569 23 6 0.000000202 -0.000000296 -0.000000482 24 6 0.000000162 0.000000664 -0.000000950 25 6 -0.000001218 -0.000000639 0.000005289 26 6 0.000000209 -0.000000005 -0.000000878 27 6 -0.000000017 0.000002539 -0.000000354 28 6 0.000000153 0.000001228 -0.000000598 29 6 -0.000000078 0.000003779 -0.000000012 30 6 -0.000000094 0.000003061 -0.000000018 31 6 -0.000000357 0.000004367 0.000000430 32 1 0.000000686 -0.000001929 -0.000002534 33 1 -0.000000342 -0.000001699 0.000001682 34 1 -0.000000048 -0.000003294 0.000000784 35 1 0.000000550 0.000002266 -0.000002685 36 1 0.000000751 0.000001333 -0.000003394 37 1 0.000001096 0.000000731 -0.000004620 38 1 -0.000000522 0.000001529 0.000001935 39 1 -0.000000201 0.000002623 0.000000362 40 1 0.000000460 -0.000003265 -0.000001268 41 1 -0.000000114 0.000002698 0.000000045 42 1 -0.000000529 -0.000004462 0.000003066 43 1 0.000000525 -0.000003440 -0.000001638 44 1 -0.000001567 0.000000358 0.000006359 45 1 0.000000366 -0.000001473 -0.000001254 46 1 -0.000000042 0.000003067 -0.000000413 47 1 0.000000080 0.000000654 -0.000000520 48 1 -0.000000297 0.000005228 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006359 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000048 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= -1.68D-11 DEPred=-1.53D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-4.47189491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.751152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573141 2.602395 2 9 0 -3.555969 -0.942286 1.735036 3 9 0 -6.925333 -0.954865 -1.503823 4 8 0 -0.782270 0.312698 -1.216021 5 7 0 -2.180294 1.986194 0.808059 6 7 0 1.562388 -1.045274 0.237841 7 7 0 -1.971445 2.726880 -0.301207 8 7 0 -3.793202 3.458416 0.801937 9 7 0 8.655589 0.780370 -1.744314 10 6 0 -1.502350 -0.185895 -0.116561 11 6 0 -0.864619 -1.548202 0.272392 12 6 0 -1.373812 0.812792 1.053189 13 6 0 -2.968283 -0.396081 -0.486351 14 6 0 -0.773465 -2.475639 -0.936041 15 6 0 0.490714 -1.367155 0.889011 16 6 0 -3.929218 -0.766711 0.446873 17 6 0 -3.407845 -0.222463 -1.795839 18 6 0 2.654879 -0.936533 1.066530 19 6 0 -5.260992 -0.960877 0.140611 20 6 0 -4.735420 -0.407282 -2.156527 21 6 0 -3.275442 2.425727 1.441471 22 6 0 2.395063 -1.185952 2.386777 23 6 0 -5.638972 -0.773574 -1.176858 24 6 0 3.951083 -0.572953 0.484808 25 6 0 -2.963692 3.596885 -0.256555 26 6 0 5.120255 -0.544657 1.252210 27 6 0 4.025850 -0.245129 -0.872706 28 6 0 6.330433 -0.196252 0.684970 29 6 0 5.231520 0.103974 -1.451141 30 6 0 6.392608 0.130790 -0.673658 31 6 0 7.641077 0.489352 -1.264473 32 1 0 -1.520551 -1.988212 1.024420 33 1 0 -0.330065 1.111114 1.134396 34 1 0 -1.696969 0.379130 1.994472 35 1 0 -0.096413 -2.052488 -1.673594 36 1 0 -1.753598 -2.609431 -1.390736 37 1 0 -0.395694 -3.450293 -0.632518 38 1 0 -1.018348 1.250878 -1.305901 39 1 0 -2.679188 0.058529 -2.541326 40 1 0 -5.972365 -1.243677 0.900824 41 1 0 -5.069639 -0.271728 -3.174086 42 1 0 -3.644204 1.973880 2.347048 43 1 0 3.069485 -1.163939 3.225228 44 1 0 -3.084429 4.355396 -1.011549 45 1 0 5.089822 -0.802454 2.301323 46 1 0 3.122198 -0.267682 -1.463149 47 1 0 7.229050 -0.178161 1.284236 48 1 0 5.281165 0.356798 -2.500346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720037 4.673647 0.000000 4 O 4.523453 4.239944 6.279074 0.000000 5 N 4.942799 3.365674 6.042352 2.975224 0.000000 6 N 2.557727 5.333834 8.665044 3.074935 4.850012 7 N 5.855477 4.485508 6.288286 2.842411 1.350076 8 N 7.009341 4.504790 5.882501 4.799313 2.183792 9 N 9.330047 12.813883 15.679095 9.464196 11.197544 10 C 3.789003 2.866687 5.650182 1.405675 2.456114 11 C 2.830616 3.122472 6.343441 2.384345 3.809185 12 C 3.545634 2.882192 6.362571 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823412 14 C 3.953884 4.150681 6.362437 2.802372 4.992895 15 C 1.743993 4.155949 7.803422 2.978851 4.287865 16 C 5.207841 1.352592 3.580129 3.719357 3.281413 17 C 6.196306 3.606545 3.604776 2.741574 3.628406 18 C 2.534033 6.246724 9.919048 4.310987 5.655796 19 C 6.517456 2.334446 2.339707 4.849886 4.315253 20 C 7.349437 4.101414 2.349807 4.126780 4.587610 21 C 5.786415 3.392402 5.781424 4.212251 1.339309 22 C 1.710950 5.991571 10.102472 5.032052 5.786946 23 C 7.459579 3.584201 1.339588 4.976854 4.849605 24 C 3.972344 7.619404 11.063315 5.107037 6.651880 25 C 6.974143 4.992124 6.161875 4.057717 2.083613 26 C 4.695259 8.698741 12.363664 6.455000 7.739541 27 C 4.961884 8.048002 10.992291 4.852531 6.805880 28 C 6.066075 9.969962 13.456658 7.379928 8.786961 29 C 6.276553 9.405656 12.202991 6.022003 7.973815 30 C 6.749782 10.292108 13.387881 7.197647 8.895654 31 C 8.172933 11.679918 14.639787 8.425339 10.148658 32 H 2.789931 2.396218 6.055699 3.295273 4.034597 33 H 3.242013 3.870876 7.397704 2.523176 2.072585 34 H 3.183076 2.295502 6.430661 3.338914 2.055196 35 H 4.383793 4.981951 6.918652 2.504771 5.178042 36 H 4.821776 3.974716 5.431135 3.084289 5.112390 37 H 3.909458 4.677901 7.044326 3.827534 5.900462 38 H 5.133271 4.527338 6.308482 0.971594 2.521832 39 H 6.389694 4.478577 4.486996 2.327946 3.896559 40 H 6.934939 2.574047 2.602669 5.817252 4.982015 41 H 8.297134 5.180765 2.588447 4.749431 5.413317 42 H 5.647104 2.981001 5.845730 4.862680 2.124070 43 H 2.443399 6.794589 11.059115 6.061449 6.582265 44 H 7.928025 5.985944 6.572196 4.656732 3.121146 45 H 4.425354 8.665446 12.604219 6.935182 7.928492 46 H 4.888334 7.435146 10.071085 3.955096 6.193122 47 H 6.764522 10.821448 14.447252 8.406752 9.666795 48 H 7.096623 9.885395 12.317147 6.198119 8.323091 6 7 8 9 10 6 N 0.000000 7 N 5.196893 0.000000 8 N 7.020240 2.251859 0.000000 9 N 7.587846 10.899785 12.985674 0.000000 10 C 3.202617 2.956079 4.401436 10.332811 0.000000 11 C 2.478809 4.453134 5.824366 10.006184 1.553662 12 C 3.569100 2.419770 3.593870 10.412299 1.543442 13 C 4.633885 3.283420 4.146965 11.750784 1.526396 14 C 2.979959 5.376279 6.881307 10.008095 2.538848 15 C 1.294650 4.923410 6.453344 8.843724 2.525639 16 C 5.502639 4.074025 4.242201 12.867484 2.558221 17 C 5.432871 3.604968 4.521704 12.105155 2.540123 18 C 1.375531 6.057571 7.807901 6.845227 4.386993 19 C 6.824595 4.961439 4.703393 14.151188 3.846313 20 C 6.767748 4.572170 4.958216 13.449891 3.829258 21 C 6.074634 2.197278 1.320427 12.458168 3.520211 22 C 2.308910 6.449953 7.897879 7.754130 4.738843 23 C 7.344031 5.144968 5.023170 14.389970 4.310597 24 C 2.447436 6.825178 8.736501 5.378926 5.500126 25 C 6.502267 1.320401 1.351911 12.047983 4.057653 26 C 3.733360 7.962931 9.781465 4.820109 6.772085 27 C 2.818189 6.717664 8.812392 4.821393 5.579988 28 C 4.863641 8.856547 10.763747 3.501652 7.873693 29 C 4.199519 7.751431 9.888086 3.502529 6.870963 30 C 5.054204 8.765602 10.816709 2.586377 7.920922 31 C 6.446897 9.916400 11.992837 1.159385 9.239909 32 H 3.318487 4.918606 5.905946 10.903430 2.133194 33 H 3.005861 2.713998 4.196865 9.441311 2.149738 34 H 3.967126 3.295058 3.911308 11.014308 2.193989 35 H 2.723910 5.314278 7.082695 9.199328 2.808057 36 H 4.011809 5.450757 6.766577 10.952942 2.749578 37 H 3.221138 6.383591 7.831410 10.052876 3.485283 38 H 3.783604 2.023953 4.125048 9.695290 1.926942 39 H 5.189712 3.555156 4.896700 11.385669 2.706322 40 H 7.566467 5.763468 5.183455 15.002352 4.704786 41 H 7.498226 5.181109 5.599287 13.839546 4.699083 42 H 6.377512 3.221550 2.147886 13.017244 3.914273 43 H 3.348119 7.279092 8.621773 7.725363 5.746807 44 H 7.233335 2.096517 2.143750 12.294137 4.891554 45 H 4.093863 8.312091 9.965505 5.620250 7.048620 46 H 2.435369 6.021852 8.175400 5.638785 4.817305 47 H 5.827339 9.777628 11.616684 3.482228 8.843056 48 H 4.826258 7.940646 10.142447 3.483926 7.210618 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056798 0.000000 15 C 1.499975 2.873253 3.846982 2.481472 0.000000 16 C 3.167482 3.064727 1.389845 3.845993 4.482390 17 C 3.535981 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392114 5.858624 4.258248 2.213720 19 C 4.437388 4.369081 2.443070 4.857117 5.814403 20 C 4.710037 4.805337 2.431539 4.633009 6.124470 21 C 4.792799 2.523592 3.431245 5.994651 5.373555 22 C 3.902226 4.469659 6.135490 4.769065 2.429543 23 C 5.049240 5.067668 2.784220 5.160250 6.495630 24 C 4.918050 5.531532 6.989425 5.287758 3.573275 25 C 5.581919 3.463282 3.999576 6.491098 6.155237 26 C 6.147020 6.637408 8.274607 6.576706 4.716043 27 C 5.189021 5.829633 7.006423 5.292695 4.106066 28 C 7.332582 7.778762 9.374329 7.634700 5.959443 29 C 6.546996 7.099613 8.271496 6.555881 5.487785 30 C 7.508752 7.985262 9.377577 7.629870 6.286345 31 C 8.880340 9.313667 10.674642 8.927685 7.694921 32 H 1.090598 2.804993 2.629304 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165106 2.622157 34 H 2.715322 1.085590 2.893384 4.194100 3.009570 35 H 2.152047 4.156552 3.521487 1.086941 2.716864 36 H 2.163905 4.222395 2.681845 1.088718 3.431826 37 H 2.157940 4.687454 3.995973 1.088480 2.727679 38 H 3.217062 2.425609 2.680743 3.752825 3.734837 39 H 3.713657 3.897879 2.124422 3.553973 4.883448 40 H 5.155263 5.039739 3.415726 5.649811 6.464269 41 H 5.584782 5.718844 3.413953 5.321952 6.973252 42 H 4.943213 2.859524 3.755227 6.230412 5.512344 43 H 4.933971 5.326172 7.128820 5.814205 3.485580 44 H 6.436500 4.442904 4.781826 7.211747 7.010091 45 H 6.334672 6.778306 8.536354 6.903493 4.844101 46 H 4.532829 5.264360 6.169650 4.508781 3.696784 47 H 8.270932 8.662829 10.352201 8.616744 6.853837 48 H 7.006265 7.558059 8.525045 6.865005 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615372 6.742378 0.000000 19 C 1.380260 2.780153 7.969876 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407097 4.184569 6.827450 4.135666 4.806565 22 C 6.628387 7.217778 1.368491 7.981923 8.490684 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882774 7.712199 1.466539 9.226662 9.080717 25 C 4.524160 4.141749 7.339671 5.119426 4.773077 26 C 9.087950 9.062168 2.503222 10.448884 10.429414 27 C 8.080622 7.490829 2.473507 9.369341 8.856317 28 C 10.278256 10.049336 3.768727 11.629364 11.426799 29 C 9.395726 8.652399 3.749720 10.665852 10.004941 30 C 10.421189 9.870813 4.258879 11.732909 11.239280 31 C 11.763423 11.084571 5.685850 13.059128 12.440956 32 H 2.761757 3.825391 4.306044 3.978371 4.790944 33 H 4.117380 4.453923 3.620407 5.440110 5.704634 34 H 2.948042 4.201841 4.640110 4.234936 5.203981 35 H 4.565085 3.785435 4.040203 5.581741 4.945736 36 H 3.392013 2.932279 5.317086 4.167082 3.785123 37 H 4.566453 4.565661 4.302528 5.519606 5.515047 38 H 3.951715 2.849643 4.889355 4.998428 4.158086 39 H 3.342594 1.079652 6.516059 3.859753 2.143161 40 H 2.146629 3.858968 8.634300 1.078866 3.402497 41 H 3.828435 2.159525 8.837021 3.390982 1.079585 42 H 3.347049 4.695029 7.056109 4.011878 5.209882 43 H 7.540483 8.249442 2.209884 8.885547 9.510644 44 H 5.392277 4.655803 8.078526 5.858981 5.169125 45 H 9.207788 9.451639 2.733431 10.575119 10.796480 46 H 7.322546 6.538668 2.658011 8.563319 7.889386 47 H 11.205111 11.073949 4.641720 12.566689 12.451501 48 H 9.735478 8.736748 4.614400 10.947511 10.051567 21 22 23 24 25 21 C 0.000000 22 C 6.789142 0.000000 23 C 4.762085 8.798594 0.000000 24 C 7.882255 2.532677 9.735016 0.000000 25 C 2.086167 7.653691 5.206246 8.108717 0.000000 26 C 8.907678 3.020790 11.032395 1.398810 9.207548 27 C 8.111582 3.764153 9.684036 1.398536 7.999652 28 C 9.985985 4.400317 12.127092 2.417286 10.082416 29 C 9.280417 4.943583 10.909305 2.417778 8.988268 30 C 10.159316 5.203887 12.076009 2.792551 9.986398 31 C 11.412365 6.607491 13.340254 4.219542 11.096567 32 H 4.768274 4.222756 4.825180 5.677404 5.909050 33 H 3.240023 3.777736 6.089207 4.646103 3.879407 34 H 2.643094 4.398648 5.188974 5.923346 4.126216 35 H 6.313816 4.841999 5.709845 4.819746 6.491896 36 H 5.974130 5.788547 4.302587 6.341001 6.424100 37 H 6.864546 4.693794 5.912115 5.331226 7.509906 38 H 3.744703 5.587968 5.046308 5.588224 3.223234 39 H 4.671383 7.182127 3.363702 7.315514 4.221504 40 H 4.585872 8.498543 2.156133 9.954786 5.815727 41 H 5.639040 9.353115 2.136565 9.739182 5.283291 42 H 1.077135 6.816074 4.893416 8.224517 3.142609 43 H 7.505037 1.076257 9.765653 2.938771 8.437267 44 H 3.126886 8.501764 5.732308 8.719297 1.077002 45 H 9.007671 2.723252 11.278547 2.156183 9.526596 46 H 7.524697 4.024162 8.780432 2.138874 7.309501 47 H 10.823553 5.059513 13.114782 3.397059 10.978024 48 H 9.645409 5.881636 11.057972 3.397750 9.138404 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697494 4.984160 6.802457 6.215349 7.030251 34 H 6.919456 6.431257 8.153835 7.742862 8.521845 35 H 6.168266 4.571764 7.093151 5.752103 6.919102 36 H 7.648418 6.265804 8.688126 7.493870 8.624597 37 H 6.513110 5.466335 7.587182 6.705855 7.675082 38 H 6.888420 5.279170 7.749990 6.355890 7.521742 39 H 8.694024 6.916215 9.573252 7.985604 9.262336 40 H 11.120176 10.203275 12.349191 11.527140 12.540363 41 H 11.113078 9.382163 12.035765 10.451008 11.738707 42 H 9.184631 8.609330 10.342406 9.833680 10.642333 43 H 2.912381 4.307192 4.245362 5.305697 5.284011 44 H 9.820996 8.469958 10.594116 9.350018 10.381508 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347471 3.321923 0.000000 34 H 9.891004 2.564456 1.773120 0.000000 35 H 8.154575 3.051489 4.236482 4.682868 0.000000 36 H 9.893347 2.504637 4.716481 4.516009 1.771004 37 H 8.972728 2.479603 4.892109 4.822746 1.768408 38 H 8.692945 4.021730 2.539354 3.480364 3.449259 39 H 10.407873 4.271549 4.487454 4.651989 3.446748 40 H 13.893081 4.515336 6.118427 4.701976 6.465958 41 H 12.875875 5.759322 6.552772 6.205844 5.491407 42 H 11.941712 4.685875 3.632961 2.541508 6.705522 43 H 6.617419 5.156686 4.593950 5.158963 5.900076 44 H 11.403804 6.843410 4.766232 5.174157 7.101234 45 H 4.570839 6.836194 5.865035 6.895711 6.652789 46 H 4.586158 5.541060 4.535023 5.966395 3.686364 47 H 2.666694 8.938641 7.669739 8.971556 8.119376 48 H 2.667235 8.011641 6.728019 8.300496 5.950338 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930620 4.789797 0.000000 39 H 3.049358 4.601057 2.388799 0.000000 40 H 4.991446 6.190279 5.969483 4.938538 0.000000 41 H 4.431853 6.197468 4.713957 2.494736 4.285381 42 H 6.209039 6.989441 4.556522 5.338167 4.226650 43 H 6.830717 5.667194 6.562991 8.233760 9.336181 44 H 7.100966 8.264487 3.740771 4.579030 6.583841 45 H 7.983036 6.760870 7.384984 9.195111 11.159214 46 H 5.409474 4.816069 4.413034 5.909733 9.447328 47 H 9.682691 8.515721 8.761880 10.623752 13.249894 48 H 7.714767 7.085862 6.473789 7.966044 11.864713 41 42 43 44 45 41 H 0.000000 42 H 6.128420 0.000000 43 H 10.391948 7.462622 0.000000 44 H 5.479772 4.155134 9.288918 0.000000 45 H 11.553200 9.164788 2.250785 10.217482 0.000000 46 H 8.368602 8.082475 4.773566 7.752355 4.281213 47 H 13.082168 11.135013 4.694804 11.497462 2.449592 48 H 10.391732 10.284668 6.323477 9.390872 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897532 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1207052994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0808827125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3581 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1328 227. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000554 -0.000003274 -0.000002146 2 9 0.000000288 -0.000003597 -0.000000987 3 9 0.000000205 -0.000000251 -0.000000783 4 8 -0.000000276 0.000001555 0.000000626 5 7 -0.000000478 -0.000001810 0.000002950 6 7 0.000000395 0.000000237 -0.000001330 7 7 -0.000001149 -0.000000472 0.000003955 8 7 -0.000000956 -0.000002187 0.000005215 9 7 -0.000000428 0.000005375 0.000000749 10 6 0.000000005 -0.000000314 -0.000000060 11 6 0.000000513 -0.000000673 -0.000001913 12 6 -0.000000203 -0.000001773 0.000001440 13 6 0.000000022 -0.000000290 -0.000000328 14 6 0.000000729 0.000000946 -0.000003278 15 6 0.000000517 -0.000001170 -0.000001727 16 6 0.000000285 -0.000001958 -0.000000601 17 6 -0.000000029 0.000001332 0.000000076 18 6 0.000000273 -0.000000522 -0.000001280 19 6 0.000000376 -0.000001960 -0.000000802 20 6 0.000000002 0.000001377 -0.000000165 21 6 -0.000000857 -0.000003317 0.000003631 22 6 0.000000605 -0.000002617 -0.000001710 23 6 0.000000113 -0.000000245 -0.000000757 24 6 0.000000219 0.000000650 -0.000000803 25 6 -0.000001311 -0.000000648 0.000005308 26 6 0.000000235 -0.000000026 -0.000000931 27 6 0.000000016 0.000002593 -0.000000514 28 6 -0.000000015 0.000001130 -0.000000372 29 6 -0.000000231 0.000003768 -0.000000013 30 6 -0.000000141 0.000003116 -0.000000064 31 6 -0.000000174 0.000004287 0.000000338 32 1 0.000000705 -0.000001948 -0.000002532 33 1 -0.000000349 -0.000001677 0.000001723 34 1 -0.000000048 -0.000003397 0.000000735 35 1 0.000000578 0.000002309 -0.000002723 36 1 0.000000787 0.000001339 -0.000003367 37 1 0.000001090 0.000000752 -0.000004632 38 1 -0.000000539 0.000001399 0.000001931 39 1 -0.000000194 0.000002619 0.000000384 40 1 0.000000410 -0.000003269 -0.000001228 41 1 -0.000000130 0.000002688 0.000000053 42 1 -0.000000606 -0.000004517 0.000003101 43 1 0.000000559 -0.000003450 -0.000001661 44 1 -0.000001551 0.000000366 0.000006358 45 1 0.000000368 -0.000001488 -0.000001270 46 1 -0.000000009 0.000003093 -0.000000403 47 1 0.000000119 0.000000650 -0.000000511 48 1 -0.000000294 0.000005267 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006358 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000051 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 2.68D-11 DEPred=-1.75D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-4.92317121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00287 D104 -3.13206 -0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 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 0.000038 0.000004 NO Predicted change in Energy=-1.880044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573186 2.602387 2 9 0 -3.555964 -0.942248 1.735049 3 9 0 -6.925347 -0.954849 -1.503790 4 8 0 -0.782274 0.312668 -1.216046 5 7 0 -2.180268 1.986193 0.808031 6 7 0 1.562382 -1.045280 0.237841 7 7 0 -1.971437 2.726858 -0.301252 8 7 0 -3.793151 3.458442 0.801931 9 7 0 8.655569 0.780444 -1.744285 10 6 0 -1.502347 -0.185908 -0.116575 11 6 0 -0.864624 -1.548216 0.272387 12 6 0 -1.373791 0.812789 1.053164 13 6 0 -2.968285 -0.396086 -0.486351 14 6 0 -0.773474 -2.475663 -0.936040 15 6 0 0.490709 -1.367175 0.889008 16 6 0 -3.929218 -0.766690 0.446885 17 6 0 -3.407853 -0.222489 -1.795840 18 6 0 2.654872 -0.936550 1.066531 19 6 0 -5.260996 -0.960847 0.140635 20 6 0 -4.735431 -0.407301 -2.156517 21 6 0 -3.275392 2.425752 1.441466 22 6 0 2.395059 -1.185993 2.386774 23 6 0 -5.638982 -0.773565 -1.176836 24 6 0 3.951074 -0.572954 0.484815 25 6 0 -2.963668 3.596881 -0.256586 26 6 0 5.120251 -0.544693 1.252210 27 6 0 4.025834 -0.245079 -0.872687 28 6 0 6.330426 -0.196270 0.684976 29 6 0 5.231501 0.104044 -1.451117 30 6 0 6.392593 0.130825 -0.673640 31 6 0 7.641060 0.489408 -1.264449 32 1 0 -1.520560 -1.988218 1.024418 33 1 0 -0.330041 1.111103 1.134358 34 1 0 -1.696941 0.379137 1.994454 35 1 0 -0.096418 -2.052521 -1.673594 36 1 0 -1.753607 -2.609450 -1.390736 37 1 0 -0.395711 -3.450318 -0.632510 38 1 0 -1.018354 1.250847 -1.305938 39 1 0 -2.679197 0.058482 -2.541336 40 1 0 -5.972368 -1.243626 0.900857 41 1 0 -5.069655 -0.271763 -3.174077 42 1 0 -3.644138 1.973924 2.347058 43 1 0 3.069482 -1.163990 3.225224 44 1 0 -3.084413 4.355383 -1.011588 45 1 0 5.089825 -0.802533 2.301313 46 1 0 3.122177 -0.267605 -1.463125 47 1 0 7.229048 -0.178206 1.284236 48 1 0 5.281139 0.356909 -2.500313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720031 4.673647 0.000000 4 O 4.523474 4.239945 6.279072 0.000000 5 N 4.942820 3.365659 6.042352 2.975224 0.000000 6 N 2.557727 5.333827 8.665045 3.074934 4.849987 7 N 5.855507 4.485486 6.288266 2.842406 1.350076 8 N 7.009355 4.504779 5.882528 4.799323 2.183792 9 N 9.330047 12.813859 15.679096 9.464182 11.197478 10 C 3.789016 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122481 6.343442 2.384346 3.809184 12 C 3.545654 2.882187 6.362573 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411106 2.823411 14 C 3.953874 4.150702 6.362449 2.802369 4.992895 15 C 1.743993 4.155948 7.803421 2.978860 4.287860 16 C 5.207840 1.352592 3.580129 3.719357 3.281405 17 C 6.196308 3.606545 3.604776 2.741572 3.628413 18 C 2.534032 6.246714 9.919047 4.310995 5.655778 19 C 6.517452 2.334446 2.339708 4.849884 4.315246 20 C 7.349436 4.101414 2.349807 4.126778 4.587616 21 C 5.786425 3.392394 5.781450 4.212260 1.339309 22 C 1.710950 5.991563 10.102469 5.032071 5.786951 23 C 7.459575 3.584201 1.339588 4.976852 4.849605 24 C 3.972344 7.619389 11.063315 5.107038 6.651846 25 C 6.974168 4.992105 6.161872 4.057721 2.083613 26 C 4.695259 8.698729 12.363664 6.455010 7.739526 27 C 4.961883 8.047980 10.992289 4.852512 6.805813 28 C 6.066075 9.969947 13.456659 7.379933 8.786934 29 C 6.276552 9.405632 12.202991 6.021982 7.973741 30 C 6.749781 10.292087 13.387882 7.197638 8.895599 31 C 8.172932 11.679896 14.639787 8.425327 10.148597 32 H 2.789927 2.396230 6.055692 3.295273 4.034598 33 H 3.242046 3.870873 7.397706 2.523175 2.072586 34 H 3.183085 2.295499 6.430666 3.338914 2.055196 35 H 4.383785 4.981969 6.918670 2.504769 5.178040 36 H 4.821767 3.974744 5.431150 3.084280 5.112392 37 H 3.909439 4.677921 7.044334 3.827533 5.900461 38 H 5.133301 4.527332 6.308471 0.971594 2.521833 39 H 6.389699 4.478577 4.486996 2.327944 3.896571 40 H 6.934933 2.574046 2.602669 5.817251 4.982004 41 H 8.297132 5.180765 2.588447 4.749429 5.413327 42 H 5.647105 2.981004 5.845774 4.862690 2.124070 43 H 2.443400 6.794581 11.059111 6.061471 6.582275 44 H 7.928053 5.985922 6.572184 4.656736 3.121146 45 H 4.425355 8.665439 12.604220 6.935202 7.928501 46 H 4.888332 7.435121 10.071082 3.955060 6.193034 47 H 6.764523 10.821436 14.447254 8.406762 9.666779 48 H 7.096622 9.885367 12.317146 6.198087 8.322998 6 7 8 9 10 6 N 0.000000 7 N 5.196877 0.000000 8 N 7.020216 2.251859 0.000000 9 N 7.587846 10.899731 12.985589 0.000000 10 C 3.202607 2.956071 4.401445 10.332790 0.000000 11 C 2.478810 4.453129 5.824372 10.006184 1.553662 12 C 3.569073 2.419770 3.593870 10.412244 1.543442 13 C 4.633881 3.283405 4.146982 11.750771 1.526396 14 C 2.979969 5.376271 6.881321 10.008115 2.538849 15 C 1.294650 4.923412 6.453341 8.843724 2.525640 16 C 5.502634 4.074002 4.242206 12.867468 2.558222 17 C 5.432870 3.604959 4.521739 12.105151 2.540123 18 C 1.375530 6.057568 7.807878 6.845226 4.386989 19 C 6.824593 4.961414 4.703403 14.151177 3.846314 20 C 6.767749 4.572158 4.958254 13.449891 3.829258 21 C 6.074606 2.197277 1.320427 12.458085 3.520220 22 C 2.308910 6.449975 7.897876 7.754129 4.738850 23 C 7.344031 5.144949 5.023196 14.389967 4.310597 24 C 2.447435 6.825160 8.736460 5.378926 5.500116 25 C 6.502250 1.320401 1.351911 12.047915 4.057654 26 C 3.733358 7.962935 9.781440 4.820109 6.772083 27 C 2.818189 6.717604 8.812317 4.821393 5.579964 28 C 4.863640 8.856538 10.763708 3.501653 7.873686 29 C 4.199519 7.751365 9.888000 3.502529 6.870938 30 C 5.054203 8.765561 10.816641 2.586377 7.920905 31 C 6.446896 9.916352 11.992759 1.159385 9.239890 32 H 3.318489 4.918601 5.905953 10.903432 2.133194 33 H 3.005827 2.714005 4.196860 9.441245 2.149738 34 H 3.967095 3.295058 3.911307 11.014249 2.193988 35 H 2.723919 5.314272 7.082709 9.199346 2.808058 36 H 4.011817 5.450744 6.766598 10.952960 2.749577 37 H 3.221156 6.383584 7.831422 10.052913 3.485284 38 H 3.783603 2.023949 4.125056 9.695268 1.926941 39 H 5.189712 3.555156 4.896740 11.385668 2.706321 40 H 7.566464 5.763441 5.183456 15.002339 4.704787 41 H 7.498228 5.181101 5.599333 13.839553 4.699082 42 H 6.377479 3.221550 2.147887 13.017154 3.914285 43 H 3.348119 7.279121 8.621772 7.725362 5.746815 44 H 7.233321 2.096517 2.143750 12.294073 4.891554 45 H 4.093861 8.312122 9.965506 5.620250 7.048626 46 H 2.435370 6.021766 8.175308 5.638785 4.817271 47 H 5.827338 9.777632 11.616656 3.482228 8.843053 48 H 4.826259 7.940554 10.142340 3.483926 7.210586 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056804 0.000000 15 C 1.499975 2.873247 3.846981 2.481472 0.000000 16 C 3.167486 3.064725 1.389845 3.846009 4.482389 17 C 3.535976 3.650484 1.392163 3.571554 4.870061 18 C 3.659461 4.392094 5.858622 4.258253 2.213720 19 C 4.437392 4.369080 2.443070 4.857133 5.814402 20 C 4.710033 4.805341 2.431540 4.633010 6.124469 21 C 4.792804 2.523592 3.431263 5.994664 5.373548 22 C 3.902226 4.469661 6.135492 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160260 6.495629 24 C 4.918050 5.531500 6.989420 5.287768 3.573274 25 C 5.581920 3.463282 3.999575 6.491101 6.155238 26 C 6.147019 6.637391 8.274606 6.576708 4.716042 27 C 5.189021 5.829574 7.006409 5.292719 4.106066 28 C 7.332581 7.778735 9.374325 7.634706 5.959442 29 C 6.546997 7.099550 8.271481 6.555907 5.487784 30 C 7.508752 7.985214 9.377567 7.629886 6.286344 31 C 8.880340 9.313616 10.674631 8.927703 7.694920 32 H 1.090598 2.804997 2.629299 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165101 2.622153 34 H 2.715319 1.085590 2.893386 4.194099 3.009556 35 H 2.152047 4.156548 3.521497 1.086941 2.716863 36 H 2.163905 4.222396 2.681853 1.088718 3.431826 37 H 2.157940 4.687453 3.995977 1.088480 2.727680 38 H 3.217064 2.425612 2.680736 3.752821 3.734849 39 H 3.713649 3.897884 2.124422 3.553961 4.883447 40 H 5.155269 5.039737 3.415726 5.649832 6.464268 41 H 5.584776 5.718849 3.413953 5.321949 6.973251 42 H 4.943221 2.859523 3.755254 6.230431 5.512333 43 H 4.933971 5.326178 7.128822 5.814200 3.485580 44 H 6.436500 4.442905 4.781822 7.211749 7.010094 45 H 6.334670 6.778308 8.536358 6.903484 4.844099 46 H 4.532830 5.264284 6.169629 4.508817 3.696784 47 H 8.270931 8.662811 10.352201 8.616745 6.853836 48 H 7.006267 7.557984 8.525025 6.865039 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615366 6.742380 0.000000 19 C 1.380260 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407106 4.184600 6.827421 4.135679 4.806599 22 C 6.628383 7.217782 1.368491 7.981918 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882765 7.712200 1.466539 9.226655 9.080719 25 C 4.524148 4.141762 7.339662 5.119413 4.773087 26 C 9.087944 9.062173 2.503222 10.448879 10.429419 27 C 8.080607 7.490822 2.473507 9.369331 8.856314 28 C 10.278248 10.049339 3.768726 11.629358 11.426803 29 C 9.395710 8.652392 3.749720 10.665841 10.004939 30 C 10.421176 9.870811 4.258878 11.732900 11.239281 31 C 11.763409 11.084568 5.685850 13.059118 12.440957 32 H 2.761758 3.825379 4.306044 3.978370 4.790933 33 H 4.117379 4.453926 3.620385 5.440109 5.704637 34 H 2.948042 4.201845 4.640081 4.234937 5.203986 35 H 4.565102 3.785441 4.040207 5.581760 4.945746 36 H 3.392035 2.932273 5.317090 4.167106 3.785123 37 H 4.566468 4.565656 4.302537 5.519621 5.515045 38 H 3.951706 2.849637 4.889366 4.998418 4.158078 39 H 3.342594 1.079652 6.516064 3.859752 2.143161 40 H 2.146629 3.858968 8.634293 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347072 4.695068 7.056071 4.011909 5.209928 43 H 7.540479 8.249447 2.209884 8.885540 9.510646 44 H 5.392260 4.655811 8.078522 5.858962 5.169128 45 H 9.207786 9.451647 2.733430 10.575116 10.796486 46 H 7.322527 6.538656 2.658011 8.563307 7.889380 47 H 11.205105 11.073955 4.641720 12.566684 12.451507 48 H 9.735458 8.736737 4.614400 10.947498 10.051562 21 22 23 24 25 21 C 0.000000 22 C 6.789132 0.000000 23 C 4.762111 8.798592 0.000000 24 C 7.882210 2.532677 9.735015 0.000000 25 C 2.086167 7.653704 5.206243 8.108691 0.000000 26 C 8.907648 3.020790 11.032395 1.398810 9.207543 27 C 8.111507 3.764152 9.684032 1.398536 7.999586 28 C 9.985941 4.400317 12.127092 2.417286 10.082397 29 C 9.280333 4.943582 10.909300 2.417778 8.988193 30 C 10.159247 5.203886 12.076007 2.792551 9.986346 31 C 11.412288 6.607490 13.340251 4.219541 11.096506 32 H 4.768281 4.222754 4.825174 5.677405 5.909050 33 H 3.240017 3.777746 6.089208 4.646063 3.879409 34 H 2.643092 4.398637 5.188978 5.923307 4.126215 35 H 6.313826 4.841995 5.709861 4.819755 6.491901 36 H 5.974150 5.788544 4.302600 6.341009 6.424103 37 H 6.864556 4.693787 5.912122 5.331245 7.509909 38 H 3.744710 5.587996 5.046298 5.588225 3.223238 39 H 4.671417 7.182135 3.363702 7.315518 4.221526 40 H 4.585878 8.498535 2.156133 9.954778 5.815708 41 H 5.639078 9.353118 2.136565 9.739187 5.283308 42 H 1.077135 6.816051 4.893458 8.224463 3.142609 43 H 7.505029 1.076257 9.765650 2.938771 8.437286 44 H 3.126887 8.501783 5.732298 8.719278 1.077002 45 H 9.007664 2.723253 11.278549 2.156183 9.526617 46 H 7.524607 4.024160 8.780425 2.138874 7.309412 47 H 10.823519 5.059514 13.114783 3.397059 10.978018 48 H 9.645307 5.881635 11.057966 3.397750 9.138303 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115556 8.060043 7.489737 8.366107 33 H 5.697476 4.984085 6.802425 6.215271 7.030193 34 H 6.919429 6.431197 8.153800 7.742799 8.521793 35 H 6.168266 4.571789 7.093155 5.752129 6.919117 36 H 7.648419 6.265825 8.688130 7.493892 8.624611 37 H 6.513114 5.466379 7.587194 6.705901 7.675112 38 H 6.888436 5.279141 7.749997 6.355857 7.521728 39 H 8.694033 6.916211 9.573260 7.985599 9.262338 40 H 11.120169 10.203264 12.349182 11.527127 12.540352 41 H 11.113086 9.382165 12.035773 10.451011 11.738713 42 H 9.184587 8.609251 10.342350 9.833593 10.642256 43 H 2.912382 4.307190 4.245362 5.305695 5.284010 44 H 9.821000 8.469897 10.594105 9.349946 10.381462 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347408 3.321930 0.000000 34 H 9.890949 2.564460 1.773120 0.000000 35 H 8.154592 3.051489 4.236472 4.682864 0.000000 36 H 9.893363 2.504637 4.716477 4.516014 1.771004 37 H 8.972762 2.479603 4.892105 4.822744 1.768409 38 H 8.692926 4.021730 2.539360 3.480366 3.449258 39 H 10.407874 4.271536 4.487458 4.651993 3.446746 40 H 13.893069 4.515338 6.118425 4.701977 6.465980 41 H 12.875882 5.759309 6.552776 6.205850 5.491414 42 H 11.941628 4.685887 3.632953 2.541506 6.705537 43 H 6.617418 5.156684 4.593966 5.158956 5.900071 44 H 11.403748 6.843408 4.766235 5.174156 7.101239 45 H 4.570839 6.836190 5.865043 6.895701 6.652779 46 H 4.586158 5.541064 4.534927 5.966324 3.686404 47 H 2.666694 8.938640 7.669720 8.971528 8.119376 48 H 2.667234 8.011645 6.727925 8.300423 5.950373 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930609 4.789795 0.000000 39 H 3.049337 4.601043 2.388796 0.000000 40 H 4.991475 6.190299 5.969472 4.938538 0.000000 41 H 4.431846 6.197461 4.713950 2.494737 4.285381 42 H 6.209069 6.989456 4.556530 5.338205 4.226675 43 H 6.830713 5.667184 6.563023 8.233770 9.336170 44 H 7.100964 8.264489 3.740773 4.579049 6.583816 45 H 7.983028 6.760856 7.385017 9.195123 11.159209 46 H 5.409505 4.816131 4.412981 5.909721 9.447316 47 H 9.682691 8.515725 8.761896 10.623763 13.249886 48 H 7.714797 7.085922 6.473737 7.966034 11.864699 41 42 43 44 45 41 H 0.000000 42 H 6.128470 0.000000 43 H 10.391952 7.462598 0.000000 44 H 5.479783 4.155135 9.288944 0.000000 45 H 11.553209 9.164765 2.250788 10.217513 0.000000 46 H 8.368601 8.082387 4.773563 7.752268 4.281213 47 H 13.082179 11.134964 4.694805 11.497465 2.449593 48 H 10.391734 10.284567 6.323475 9.390770 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897524 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1212821488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814595765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3505. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3505. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 807 237. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000740 -0.000003459 -0.000002022 2 9 0.000000478 -0.000003622 -0.000000948 3 9 0.000000202 -0.000000251 -0.000000802 4 8 -0.000000134 0.000001281 0.000000611 5 7 -0.000000839 -0.000001922 0.000003087 6 7 0.000000270 0.000000151 -0.000001477 7 7 -0.000000787 -0.000000024 0.000004132 8 7 -0.000001365 -0.000002606 0.000005084 9 7 -0.000000359 0.000005296 0.000000716 10 6 0.000000042 -0.000000375 -0.000000002 11 6 0.000000492 -0.000000677 -0.000002009 12 6 -0.000000298 -0.000002081 0.000001251 13 6 0.000000122 -0.000000371 -0.000000150 14 6 0.000000768 0.000001126 -0.000003226 15 6 0.000000430 -0.000000969 -0.000001840 16 6 0.000000208 -0.000001941 -0.000000803 17 6 -0.000000093 0.000001350 -0.000000030 18 6 0.000000411 -0.000000662 -0.000001339 19 6 0.000000227 -0.000001985 -0.000000987 20 6 -0.000000040 0.000001411 -0.000000151 21 6 -0.000000671 -0.000002896 0.000003761 22 6 0.000000394 -0.000002393 -0.000001570 23 6 0.000000204 -0.000000300 -0.000000470 24 6 0.000000155 0.000000664 -0.000000957 25 6 -0.000001214 -0.000000635 0.000005288 26 6 0.000000204 -0.000000005 -0.000000876 27 6 -0.000000017 0.000002536 -0.000000342 28 6 0.000000163 0.000001232 -0.000000606 29 6 -0.000000076 0.000003781 -0.000000015 30 6 -0.000000091 0.000003058 -0.000000014 31 6 -0.000000373 0.000004369 0.000000436 32 1 0.000000684 -0.000001927 -0.000002536 33 1 -0.000000341 -0.000001702 0.000001681 34 1 -0.000000048 -0.000003289 0.000000787 35 1 0.000000549 0.000002264 -0.000002684 36 1 0.000000748 0.000001332 -0.000003397 37 1 0.000001096 0.000000730 -0.000004619 38 1 -0.000000523 0.000001531 0.000001939 39 1 -0.000000202 0.000002624 0.000000362 40 1 0.000000462 -0.000003265 -0.000001268 41 1 -0.000000113 0.000002698 0.000000045 42 1 -0.000000526 -0.000004463 0.000003071 43 1 0.000000523 -0.000003440 -0.000001638 44 1 -0.000001568 0.000000355 0.000006361 45 1 0.000000367 -0.000001473 -0.000001254 46 1 -0.000000042 0.000003067 -0.000000414 47 1 0.000000078 0.000000653 -0.000000521 48 1 -0.000000297 0.000005227 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006361 RMS 0.000001917 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 0.000000052 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= 4.59D-11 DEPred=-1.88D-11 R=-2.44D+00 Trust test=-2.44D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-5.47188055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 -0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 0.00000 0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92978 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A22 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A23 1.88114 -0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88989 -0.00000 0.00000 0.00000 0.00000 1.88990 A25 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A26 1.90732 0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A28 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A29 2.03369 -0.00000 0.00000 -0.00000 -0.00000 2.03369 A30 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A32 1.92208 -0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 0.00000 0.00000 1.90204 A34 1.89824 -0.00000 0.00000 -0.00000 -0.00000 1.89824 A35 1.89533 -0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 0.00000 0.00000 -0.00000 -0.00000 1.98668 A37 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 -0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07522 A40 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 0.00000 0.00000 0.00000 0.00000 2.15992 A42 2.12916 -0.00000 0.00000 -0.00000 -0.00000 2.12916 A43 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A44 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A45 1.99985 -0.00000 0.00000 -0.00000 -0.00000 1.99985 A46 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A47 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A48 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 A49 2.11383 0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A51 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A52 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A53 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A55 2.14110 -0.00000 0.00000 -0.00000 -0.00000 2.14110 A56 2.21559 -0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92431 0.00000 0.00000 0.00000 0.00000 1.92432 A58 2.10796 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09199 A78 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A79 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A80 2.09160 -0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00555 0.00000 0.00000 0.00000 0.00000 0.00556 D2 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D5 -2.88294 0.00000 0.00000 0.00001 0.00001 -2.88293 D6 -0.80604 0.00000 0.00000 0.00001 0.00001 -0.80603 D7 1.31713 0.00000 0.00000 0.00001 0.00001 1.31714 D8 3.02621 -0.00000 0.00000 -0.00001 -0.00001 3.02620 D9 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D10 -1.01321 -0.00000 0.00000 -0.00002 -0.00002 -1.01323 D11 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0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.124904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742506 -1.573138 2.602395 2 9 0 -3.555970 -0.942289 1.735036 3 9 0 -6.925332 -0.954866 -1.503825 4 8 0 -0.782270 0.312700 -1.216019 5 7 0 -2.180296 1.986194 0.808061 6 7 0 1.562389 -1.045273 0.237841 7 7 0 -1.971446 2.726882 -0.301204 8 7 0 -3.793205 3.458414 0.801938 9 7 0 8.655591 0.780364 -1.744316 10 6 0 -1.502350 -0.185894 -0.116560 11 6 0 -0.864618 -1.548201 0.272392 12 6 0 -1.373813 0.812793 1.053191 13 6 0 -2.968283 -0.396080 -0.486351 14 6 0 -0.773464 -2.475637 -0.936041 15 6 0 0.490714 -1.367154 0.889012 16 6 0 -3.929218 -0.766712 0.446873 17 6 0 -3.407844 -0.222461 -1.795839 18 6 0 2.654879 -0.936532 1.066529 19 6 0 -5.260992 -0.960879 0.140610 20 6 0 -4.735419 -0.407281 -2.156527 21 6 0 -3.275445 2.425725 1.441472 22 6 0 2.395063 -1.185949 2.386777 23 6 0 -5.638972 -0.773575 -1.176860 24 6 0 3.951084 -0.572953 0.484808 25 6 0 -2.963694 3.596886 -0.256552 26 6 0 5.120255 -0.544655 1.252210 27 6 0 4.025852 -0.245133 -0.872707 28 6 0 6.330433 -0.196251 0.684970 29 6 0 5.231522 0.103969 -1.451143 30 6 0 6.392609 0.130787 -0.673660 31 6 0 7.641078 0.489348 -1.264475 32 1 0 -1.520551 -1.988212 1.024421 33 1 0 -0.330067 1.111114 1.134399 34 1 0 -1.696971 0.379130 1.994473 35 1 0 -0.096413 -2.052486 -1.673595 36 1 0 -1.753597 -2.609430 -1.390736 37 1 0 -0.395692 -3.450291 -0.632519 38 1 0 -1.018348 1.250880 -1.305899 39 1 0 -2.679187 0.058532 -2.541325 40 1 0 -5.972365 -1.243680 0.900822 41 1 0 -5.069637 -0.271726 -3.174086 42 1 0 -3.644209 1.973877 2.347048 43 1 0 3.069485 -1.163935 3.225228 44 1 0 -3.084431 4.355397 -1.011546 45 1 0 5.089822 -0.802449 2.301324 46 1 0 3.122199 -0.267687 -1.463151 47 1 0 7.229050 -0.178159 1.284236 48 1 0 5.281167 0.356790 -2.500349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720037 4.673647 0.000000 4 O 4.523452 4.239944 6.279074 0.000000 5 N 4.942798 3.365675 6.042352 2.975224 0.000000 6 N 2.557727 5.333835 8.665044 3.074935 4.850014 7 N 5.855475 4.485510 6.288287 2.842411 1.350076 8 N 7.009340 4.504791 5.882500 4.799312 2.183792 9 N 9.330047 12.813885 15.679095 9.464197 11.197549 10 C 3.789003 2.866687 5.650182 1.405675 2.456114 11 C 2.830616 3.122471 6.343441 2.384345 3.809185 12 C 3.545632 2.882192 6.362571 2.397776 1.444774 13 C 4.969484 2.361838 4.123801 2.411107 2.823412 14 C 3.953885 4.150680 6.362437 2.802372 4.992895 15 C 1.743993 4.155950 7.803422 2.978851 4.287865 16 C 5.207841 1.352592 3.580129 3.719358 3.281414 17 C 6.196305 3.606545 3.604776 2.741574 3.628405 18 C 2.534033 6.246725 9.919048 4.310986 5.655798 19 C 6.517456 2.334446 2.339707 4.849886 4.315254 20 C 7.349437 4.101414 2.349807 4.126780 4.587609 21 C 5.786414 3.392402 5.781423 4.212251 1.339309 22 C 1.710950 5.991571 10.102472 5.032051 5.786946 23 C 7.459580 3.584201 1.339588 4.976854 4.849605 24 C 3.972344 7.619405 11.063315 5.107037 6.651882 25 C 6.974141 4.992126 6.161876 4.057717 2.083613 26 C 4.695259 8.698742 12.363664 6.454999 7.739542 27 C 4.961884 8.048004 10.992291 4.852533 6.805885 28 C 6.066075 9.969963 13.456658 7.379928 8.786964 29 C 6.276553 9.405657 12.202992 6.022005 7.973820 30 C 6.749782 10.292110 13.387882 7.197648 8.895658 31 C 8.172933 11.679920 14.639787 8.425340 10.148662 32 H 2.789931 2.396218 6.055699 3.295273 4.034597 33 H 3.242011 3.870876 7.397704 2.523176 2.072585 34 H 3.183075 2.295503 6.430661 3.338914 2.055196 35 H 4.383794 4.981950 6.918651 2.504771 5.178042 36 H 4.821776 3.974714 5.431134 3.084289 5.112390 37 H 3.909459 4.677900 7.044325 3.827534 5.900462 38 H 5.133269 4.527339 6.308483 0.971594 2.521832 39 H 6.389694 4.478577 4.486996 2.327946 3.896558 40 H 6.934940 2.574047 2.602669 5.817252 4.982015 41 H 8.297134 5.180765 2.588447 4.749431 5.413316 42 H 5.647104 2.981001 5.845727 4.862679 2.124070 43 H 2.443399 6.794590 11.059115 6.061447 6.582265 44 H 7.928023 5.985945 6.572196 4.656732 3.121146 45 H 4.425354 8.665446 12.604219 6.935180 7.928492 46 H 4.888334 7.435148 10.071085 3.955099 6.193128 47 H 6.764522 10.821449 14.447252 8.406751 9.666797 48 H 7.096623 9.885397 12.317147 6.198122 8.323098 6 7 8 9 10 6 N 0.000000 7 N 5.196894 0.000000 8 N 7.020242 2.251859 0.000000 9 N 7.587846 10.899790 12.985680 0.000000 10 C 3.202617 2.956079 4.401436 10.332812 0.000000 11 C 2.478809 4.453134 5.824366 10.006184 1.553662 12 C 3.569102 2.419770 3.593870 10.412303 1.543442 13 C 4.633886 3.283421 4.146964 11.750785 1.526396 14 C 2.979958 5.376279 6.881306 10.008094 2.538848 15 C 1.294650 4.923410 6.453345 8.843724 2.525639 16 C 5.502639 4.074026 4.242201 12.867485 2.558221 17 C 5.432871 3.604968 4.521702 12.105155 2.540123 18 C 1.375531 6.057571 7.807903 6.845227 4.386993 19 C 6.824595 4.961440 4.703393 14.151189 3.846313 20 C 6.767748 4.572171 4.958213 13.449891 3.829258 21 C 6.074636 2.197278 1.320427 12.458173 3.520211 22 C 2.308910 6.449952 7.897879 7.754130 4.738843 23 C 7.344031 5.144970 5.023168 14.389971 4.310597 24 C 2.447436 6.825179 8.736504 5.378927 5.500127 25 C 6.502268 1.320401 1.351911 12.047988 4.057652 26 C 3.733360 7.962931 9.781466 4.820109 6.772085 27 C 2.818189 6.717668 8.812398 4.821393 5.579989 28 C 4.863641 8.856548 10.763750 3.501652 7.873693 29 C 4.199519 7.751436 9.888092 3.502529 6.870965 30 C 5.054204 8.765605 10.816714 2.586377 7.920923 31 C 6.446897 9.916404 11.992842 1.159385 9.239910 32 H 3.318487 4.918607 5.905946 10.903429 2.133194 33 H 3.005863 2.713998 4.196865 9.441316 2.149738 34 H 3.967128 3.295058 3.911309 11.014312 2.193989 35 H 2.723910 5.314278 7.082694 9.199327 2.808057 36 H 4.011809 5.450757 6.766576 10.952941 2.749578 37 H 3.221136 6.383591 7.831410 10.052874 3.485283 38 H 3.783604 2.023953 4.125047 9.695292 1.926942 39 H 5.189712 3.555156 4.896697 11.385669 2.706322 40 H 7.566467 5.763470 5.183455 15.002353 4.704786 41 H 7.498226 5.181109 5.599285 13.839546 4.699083 42 H 6.377514 3.221550 2.147886 13.017250 3.914272 43 H 3.348119 7.279091 8.621773 7.725363 5.746807 44 H 7.233336 2.096517 2.143750 12.294142 4.891554 45 H 4.093863 8.312089 9.965505 5.620250 7.048619 46 H 2.435369 6.021859 8.175407 5.638785 4.817308 47 H 5.827339 9.777628 11.616686 3.482228 8.843056 48 H 4.826258 7.940652 10.142455 3.483926 7.210621 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056797 0.000000 15 C 1.499975 2.873253 3.846982 2.481472 0.000000 16 C 3.167481 3.064727 1.389845 3.845992 4.482390 17 C 3.535981 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392115 5.858624 4.258248 2.213720 19 C 4.437388 4.369081 2.443070 4.857116 5.814403 20 C 4.710037 4.805337 2.431539 4.633009 6.124470 21 C 4.792799 2.523592 3.431244 5.994650 5.373556 22 C 3.902226 4.469659 6.135490 4.769065 2.429543 23 C 5.049240 5.067668 2.784220 5.160249 6.495630 24 C 4.918050 5.531535 6.989426 5.287757 3.573275 25 C 5.581919 3.463282 3.999576 6.491098 6.155237 26 C 6.147020 6.637409 8.274607 6.576706 4.716043 27 C 5.189021 5.829638 7.006424 5.292693 4.106066 28 C 7.332582 7.778764 9.374329 7.634700 5.959443 29 C 6.546996 7.099617 8.271497 6.555880 5.487785 30 C 7.508752 7.985265 9.377578 7.629869 6.286345 31 C 8.880340 9.313671 10.674643 8.927684 7.694921 32 H 1.090598 2.804993 2.629305 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165107 2.622158 34 H 2.715322 1.085590 2.893384 4.194100 3.009571 35 H 2.152047 4.156553 3.521486 1.086941 2.716864 36 H 2.163905 4.222395 2.681845 1.088718 3.431826 37 H 2.157940 4.687454 3.995972 1.088480 2.727679 38 H 3.217062 2.425609 2.680743 3.752825 3.734837 39 H 3.713658 3.897878 2.124422 3.553974 4.883448 40 H 5.155263 5.039740 3.415726 5.649810 6.464269 41 H 5.584782 5.718843 3.413953 5.321952 6.973252 42 H 4.943212 2.859524 3.755226 6.230411 5.512345 43 H 4.933971 5.326171 7.128819 5.814206 3.485580 44 H 6.436500 4.442904 4.781826 7.211747 7.010091 45 H 6.334672 6.778306 8.536353 6.903494 4.844101 46 H 4.532829 5.264365 6.169651 4.508778 3.696784 47 H 8.270932 8.662830 10.352201 8.616744 6.853837 48 H 7.006265 7.558065 8.525047 6.865003 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615372 6.742378 0.000000 19 C 1.380260 2.780153 7.969877 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407096 4.184567 6.827452 4.135665 4.806563 22 C 6.628387 7.217778 1.368491 7.981923 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882775 7.712199 1.466539 9.226662 9.080717 25 C 4.524161 4.141749 7.339672 5.119427 4.773077 26 C 9.087950 9.062168 2.503222 10.448884 10.429414 27 C 8.080623 7.490829 2.473507 9.369342 8.856317 28 C 10.278257 10.049336 3.768727 11.629364 11.426798 29 C 9.395728 8.652399 3.749720 10.665853 10.004941 30 C 10.421190 9.870813 4.258879 11.732910 11.239280 31 C 11.763425 11.084571 5.685850 13.059128 12.440956 32 H 2.761757 3.825391 4.306044 3.978371 4.790945 33 H 4.117380 4.453923 3.620409 5.440110 5.704634 34 H 2.948042 4.201840 4.640112 4.234935 5.203980 35 H 4.565084 3.785434 4.040203 5.581740 4.945735 36 H 3.392011 2.932279 5.317086 4.167081 3.785123 37 H 4.566452 4.565661 4.302527 5.519605 5.515047 38 H 3.951715 2.849643 4.889354 4.998429 4.158086 39 H 3.342594 1.079652 6.516059 3.859753 2.143161 40 H 2.146629 3.858968 8.634300 1.078866 3.402497 41 H 3.828435 2.159525 8.837021 3.390982 1.079585 42 H 3.347047 4.695027 7.056112 4.011876 5.209879 43 H 7.540484 8.249442 2.209884 8.885547 9.510644 44 H 5.392278 4.655803 8.078526 5.858982 5.169124 45 H 9.207788 9.451638 2.733431 10.575119 10.796479 46 H 7.322548 6.538669 2.658011 8.563320 7.889386 47 H 11.205111 11.073949 4.641720 12.566689 12.451501 48 H 9.735479 8.736749 4.614400 10.947512 10.051567 21 22 23 24 25 21 C 0.000000 22 C 6.789143 0.000000 23 C 4.762083 8.798595 0.000000 24 C 7.882258 2.532677 9.735016 0.000000 25 C 2.086167 7.653690 5.206246 8.108719 0.000000 26 C 8.907680 3.020790 11.032395 1.398810 9.207549 27 C 8.111587 3.764153 9.684037 1.398536 7.999657 28 C 9.985988 4.400317 12.127092 2.417286 10.082418 29 C 9.280423 4.943583 10.909305 2.417778 8.988274 30 C 10.159321 5.203887 12.076009 2.792551 9.986402 31 C 11.412370 6.607491 13.340254 4.219542 11.096572 32 H 4.768273 4.222756 4.825181 5.677404 5.909050 33 H 3.240023 3.777735 6.089207 4.646106 3.879407 34 H 2.643094 4.398649 5.188974 5.923349 4.126216 35 H 6.313815 4.841999 5.709844 4.819746 6.491895 36 H 5.974128 5.788547 4.302586 6.341000 6.424100 37 H 6.864546 4.693794 5.912114 5.331225 7.509906 38 H 3.744702 5.587966 5.046308 5.588224 3.223234 39 H 4.671381 7.182126 3.363702 7.315514 4.221502 40 H 4.585871 8.498544 2.156133 9.954787 5.815728 41 H 5.639038 9.353115 2.136565 9.739181 5.283290 42 H 1.077135 6.816075 4.893413 8.224521 3.142609 43 H 7.505038 1.076257 9.765653 2.938771 8.437266 44 H 3.126886 8.501763 5.732309 8.719299 1.077002 45 H 9.007672 2.723252 11.278546 2.156183 9.526594 46 H 7.524703 4.024162 8.780433 2.138874 7.309508 47 H 10.823556 5.059513 13.114782 3.397059 10.978024 48 H 9.645416 5.881636 11.057973 3.397750 9.138412 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489734 8.366106 33 H 5.697496 4.984166 6.802459 6.215355 7.030255 34 H 6.919458 6.431261 8.153838 7.742867 8.521848 35 H 6.168266 4.571762 7.093150 5.752101 6.919101 36 H 7.648418 6.265802 8.688126 7.493868 8.624596 37 H 6.513110 5.466332 7.587181 6.705852 7.675080 38 H 6.888419 5.279173 7.749989 6.355893 7.521743 39 H 8.694023 6.916216 9.573252 7.985604 9.262336 40 H 11.120177 10.203276 12.349192 11.527141 12.540364 41 H 11.113078 9.382163 12.035764 10.451007 11.738707 42 H 9.184634 8.609335 10.342410 9.833687 10.642338 43 H 2.912381 4.307192 4.245362 5.305697 5.284011 44 H 9.820996 8.469963 10.594118 9.350024 10.381511 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347475 3.321923 0.000000 34 H 9.891008 2.564455 1.773120 0.000000 35 H 8.154573 3.051489 4.236483 4.682868 0.000000 36 H 9.893345 2.504636 4.716481 4.516008 1.771004 37 H 8.972726 2.479603 4.892109 4.822746 1.768408 38 H 8.692946 4.021730 2.539354 3.480364 3.449260 39 H 10.407873 4.271550 4.487454 4.651988 3.446748 40 H 13.893082 4.515336 6.118427 4.701976 6.465957 41 H 12.875874 5.759323 6.552772 6.205844 5.491406 42 H 11.941718 4.685874 3.632962 2.541508 6.705521 43 H 6.617419 5.156686 4.593949 5.158964 5.900076 44 H 11.403809 6.843410 4.766232 5.174157 7.101234 45 H 4.570839 6.836194 5.865035 6.895712 6.652789 46 H 4.586158 5.541060 4.535030 5.966400 3.686361 47 H 2.666694 8.938641 7.669741 8.971558 8.119376 48 H 2.667235 8.011641 6.728026 8.300501 5.950336 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930621 4.789797 0.000000 39 H 3.049359 4.601058 2.388799 0.000000 40 H 4.991444 6.190278 5.969483 4.938538 0.000000 41 H 4.431853 6.197468 4.713958 2.494736 4.285381 42 H 6.209037 6.989440 4.556521 5.338165 4.226648 43 H 6.830717 5.667194 6.562989 8.233759 9.336181 44 H 7.100966 8.264487 3.740771 4.579028 6.583843 45 H 7.983036 6.760871 7.384982 9.195110 11.159215 46 H 5.409472 4.816065 4.413039 5.909734 9.447329 47 H 9.682691 8.515721 8.761879 10.623752 13.249895 48 H 7.714765 7.085858 6.473793 7.966045 11.864714 41 42 43 44 45 41 H 0.000000 42 H 6.128417 0.000000 43 H 10.391948 7.462624 0.000000 44 H 5.479771 4.155134 9.288916 0.000000 45 H 11.553199 9.164790 2.250784 10.217480 0.000000 46 H 8.368602 8.082481 4.773566 7.752362 4.281213 47 H 13.082168 11.135016 4.694804 11.497462 2.449592 48 H 10.391732 10.284675 6.323477 9.390879 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897532 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1206501699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0808275823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 2497 2071. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3288 2940. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000543 -0.000003265 -0.000002153 2 9 0.000000279 -0.000003596 -0.000000986 3 9 0.000000205 -0.000000251 -0.000000783 4 8 -0.000000285 0.000001570 0.000000627 5 7 -0.000000473 -0.000001790 0.000002949 6 7 0.000000399 0.000000239 -0.000001321 7 7 -0.000001159 -0.000000496 0.000003935 8 7 -0.000000931 -0.000002174 0.000005235 9 7 -0.000000439 0.000005377 0.000000753 10 6 0.000000001 -0.000000321 -0.000000064 11 6 0.000000513 -0.000000668 -0.000001909 12 6 -0.000000197 -0.000001761 0.000001448 13 6 0.000000017 -0.000000285 -0.000000338 14 6 0.000000727 0.000000937 -0.000003280 15 6 0.000000529 -0.000001181 -0.000001723 16 6 0.000000290 -0.000001958 -0.000000596 17 6 -0.000000024 0.000001330 0.000000086 18 6 0.000000263 -0.000000512 -0.000001280 19 6 0.000000380 -0.000001958 -0.000000797 20 6 0.000000001 0.000001374 -0.000000164 21 6 -0.000000870 -0.000003337 0.000003623 22 6 0.000000614 -0.000002631 -0.000001712 23 6 0.000000112 -0.000000241 -0.000000767 24 6 0.000000224 0.000000649 -0.000000796 25 6 -0.000001314 -0.000000655 0.000005310 26 6 0.000000238 -0.000000026 -0.000000935 27 6 0.000000017 0.000002596 -0.000000522 28 6 -0.000000027 0.000001125 -0.000000364 29 6 -0.000000234 0.000003767 -0.000000010 30 6 -0.000000145 0.000003118 -0.000000067 31 6 -0.000000155 0.000004286 0.000000331 32 1 0.000000707 -0.000001950 -0.000002530 33 1 -0.000000349 -0.000001675 0.000001723 34 1 -0.000000048 -0.000003402 0.000000734 35 1 0.000000579 0.000002311 -0.000002723 36 1 0.000000789 0.000001339 -0.000003366 37 1 0.000001090 0.000000753 -0.000004633 38 1 -0.000000537 0.000001398 0.000001927 39 1 -0.000000193 0.000002618 0.000000384 40 1 0.000000408 -0.000003269 -0.000001227 41 1 -0.000000131 0.000002688 0.000000054 42 1 -0.000000609 -0.000004516 0.000003098 43 1 0.000000561 -0.000003449 -0.000001662 44 1 -0.000001551 0.000000368 0.000006356 45 1 0.000000367 -0.000001489 -0.000001270 46 1 -0.000000009 0.000003094 -0.000000402 47 1 0.000000122 0.000000651 -0.000000511 48 1 -0.000000294 0.000005269 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006356 RMS 0.000001918 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 0.000000056 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= -9.55D-12 DEPred=-2.12D-11 R= 4.49D-01 Trust test= 4.49D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-6.05852683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 -0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -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 0.000231 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.321369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742502 -1.573188 2.602387 2 9 0 -3.555963 -0.942246 1.735050 3 9 0 -6.925348 -0.954848 -1.503788 4 8 0 -0.782274 0.312667 -1.216047 5 7 0 -2.180267 1.986192 0.808030 6 7 0 1.562382 -1.045281 0.237841 7 7 0 -1.971437 2.726857 -0.301254 8 7 0 -3.793148 3.458443 0.801931 9 7 0 8.655569 0.780448 -1.744283 10 6 0 -1.502347 -0.185909 -0.116575 11 6 0 -0.864624 -1.548217 0.272386 12 6 0 -1.373789 0.812789 1.053163 13 6 0 -2.968286 -0.396087 -0.486351 14 6 0 -0.773475 -2.475664 -0.936040 15 6 0 0.490708 -1.367176 0.889007 16 6 0 -3.929218 -0.766689 0.446886 17 6 0 -3.407853 -0.222490 -1.795840 18 6 0 2.654872 -0.936551 1.066531 19 6 0 -5.260996 -0.960846 0.140636 20 6 0 -4.735432 -0.407302 -2.156517 21 6 0 -3.275389 2.425754 1.441466 22 6 0 2.395058 -1.185995 2.386774 23 6 0 -5.638983 -0.773565 -1.176835 24 6 0 3.951074 -0.572954 0.484815 25 6 0 -2.963667 3.596881 -0.256587 26 6 0 5.120251 -0.544694 1.252211 27 6 0 4.025833 -0.245077 -0.872687 28 6 0 6.330426 -0.196270 0.684977 29 6 0 5.231500 0.104046 -1.451116 30 6 0 6.392593 0.130827 -0.673639 31 6 0 7.641059 0.489410 -1.264448 32 1 0 -1.520561 -1.988219 1.024417 33 1 0 -0.330039 1.111103 1.134356 34 1 0 -1.696939 0.379138 1.994453 35 1 0 -0.096418 -2.052522 -1.673595 36 1 0 -1.753607 -2.609451 -1.390737 37 1 0 -0.395712 -3.450319 -0.632510 38 1 0 -1.018354 1.250846 -1.305940 39 1 0 -2.679197 0.058479 -2.541337 40 1 0 -5.972368 -1.243623 0.900859 41 1 0 -5.069656 -0.271765 -3.174076 42 1 0 -3.644134 1.973926 2.347059 43 1 0 3.069482 -1.163993 3.225224 44 1 0 -3.084412 4.355382 -1.011589 45 1 0 5.089824 -0.802535 2.301313 46 1 0 3.122176 -0.267604 -1.463125 47 1 0 7.229047 -0.178206 1.284237 48 1 0 5.281139 0.356912 -2.500311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430256 0.000000 3 F 8.720031 4.673647 0.000000 4 O 4.523475 4.239945 6.279072 0.000000 5 N 4.942821 3.365659 6.042352 2.975224 0.000000 6 N 2.557727 5.333826 8.665045 3.074935 4.849985 7 N 5.855509 4.485484 6.288264 2.842405 1.350076 8 N 7.009356 4.504779 5.882530 4.799324 2.183792 9 N 9.330047 12.813858 15.679096 9.464181 11.197475 10 C 3.789016 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122481 6.343442 2.384346 3.809184 12 C 3.545655 2.882186 6.362573 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411106 2.823411 14 C 3.953873 4.150703 6.362449 2.802368 4.992895 15 C 1.743993 4.155948 7.803421 2.978861 4.287860 16 C 5.207840 1.352592 3.580129 3.719357 3.281404 17 C 6.196308 3.606545 3.604776 2.741572 3.628414 18 C 2.534032 6.246713 9.919047 4.310995 5.655777 19 C 6.517451 2.334446 2.339708 4.849884 4.315246 20 C 7.349436 4.101414 2.349807 4.126778 4.587616 21 C 5.786425 3.392393 5.781452 4.212260 1.339309 22 C 1.710950 5.991562 10.102469 5.032072 5.786951 23 C 7.459575 3.584201 1.339588 4.976852 4.849605 24 C 3.972344 7.619388 11.063315 5.107038 6.651844 25 C 6.974169 4.992104 6.161871 4.057721 2.083613 26 C 4.695259 8.698728 12.363664 6.455011 7.739524 27 C 4.961883 8.047980 10.992290 4.852512 6.805810 28 C 6.066075 9.969946 13.456659 7.379933 8.786932 29 C 6.276552 9.405631 12.202991 6.021981 7.973738 30 C 6.749781 10.292086 13.387882 7.197638 8.895597 31 C 8.172932 11.679895 14.639788 8.425326 10.148594 32 H 2.789927 2.396231 6.055692 3.295273 4.034598 33 H 3.242048 3.870873 7.397706 2.523175 2.072586 34 H 3.183085 2.295499 6.430666 3.338914 2.055196 35 H 4.383784 4.981970 6.918671 2.504769 5.178040 36 H 4.821767 3.974745 5.431150 3.084279 5.112392 37 H 3.909438 4.677923 7.044335 3.827533 5.900461 38 H 5.133303 4.527331 6.308471 0.971594 2.521833 39 H 6.389699 4.478577 4.486996 2.327944 3.896571 40 H 6.934932 2.574046 2.602669 5.817251 4.982004 41 H 8.297132 5.180765 2.588447 4.749429 5.413327 42 H 5.647104 2.981005 5.845776 4.862690 2.124070 43 H 2.443400 6.794580 11.059110 6.061472 6.582275 44 H 7.928054 5.985921 6.572183 4.656736 3.121146 45 H 4.425355 8.665438 12.604220 6.935203 7.928500 46 H 4.888332 7.435120 10.071082 3.955059 6.193032 47 H 6.764523 10.821435 14.447254 8.406762 9.666777 48 H 7.096622 9.885366 12.317146 6.198086 8.322995 6 7 8 9 10 6 N 0.000000 7 N 5.196876 0.000000 8 N 7.020215 2.251859 0.000000 9 N 7.587846 10.899729 12.985585 0.000000 10 C 3.202607 2.956071 4.401446 10.332789 0.000000 11 C 2.478810 4.453129 5.824373 10.006184 1.553662 12 C 3.569071 2.419770 3.593870 10.412242 1.543442 13 C 4.633881 3.283404 4.146983 11.750771 1.526396 14 C 2.979970 5.376271 6.881322 10.008116 2.538849 15 C 1.294650 4.923412 6.453341 8.843724 2.525640 16 C 5.502634 4.074001 4.242206 12.867467 2.558222 17 C 5.432870 3.604958 4.521741 12.105151 2.540123 18 C 1.375530 6.057568 7.807877 6.845226 4.386989 19 C 6.824593 4.961413 4.703404 14.151177 3.846314 20 C 6.767749 4.572157 4.958256 13.449892 3.829258 21 C 6.074604 2.197277 1.320427 12.458081 3.520220 22 C 2.308910 6.449976 7.897875 7.754129 4.738850 23 C 7.344031 5.144947 5.023198 14.389967 4.310597 24 C 2.447435 6.825159 8.736458 5.378926 5.500116 25 C 6.502249 1.320401 1.351911 12.047912 4.057654 26 C 3.733358 7.962935 9.781438 4.820109 6.772083 27 C 2.818189 6.717602 8.812314 4.821393 5.579963 28 C 4.863640 8.856537 10.763705 3.501653 7.873686 29 C 4.199519 7.751363 9.887997 3.502529 6.870937 30 C 5.054203 8.765560 10.816638 2.586377 7.920904 31 C 6.446896 9.916350 11.992755 1.159385 9.239889 32 H 3.318489 4.918601 5.905953 10.903432 2.133194 33 H 3.005825 2.714005 4.196860 9.441242 2.149738 34 H 3.967093 3.295058 3.911307 11.014246 2.193988 35 H 2.723920 5.314271 7.082710 9.199347 2.808058 36 H 4.011817 5.450743 6.766599 10.952961 2.749577 37 H 3.221156 6.383584 7.831423 10.052915 3.485284 38 H 3.783603 2.023949 4.125056 9.695267 1.926941 39 H 5.189712 3.555156 4.896742 11.385669 2.706321 40 H 7.566464 5.763440 5.183456 15.002339 4.704787 41 H 7.498228 5.181100 5.599336 13.839554 4.699082 42 H 6.377478 3.221550 2.147887 13.017149 3.914286 43 H 3.348119 7.279122 8.621772 7.725362 5.746816 44 H 7.233321 2.096517 2.143750 12.294070 4.891554 45 H 4.093861 8.312122 9.965504 5.620250 7.048626 46 H 2.435370 6.021763 8.175305 5.638785 4.817270 47 H 5.827338 9.777632 11.616653 3.482228 8.843053 48 H 4.826259 7.940551 10.142336 3.483926 7.210585 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524659 0.000000 14 C 1.526028 3.889888 3.056805 0.000000 15 C 1.499975 2.873246 3.846981 2.481472 0.000000 16 C 3.167487 3.064725 1.389845 3.846010 4.482389 17 C 3.535976 3.650484 1.392163 3.571554 4.870061 18 C 3.659461 4.392093 5.858621 4.258253 2.213720 19 C 4.437392 4.369080 2.443070 4.857134 5.814402 20 C 4.710033 4.805342 2.431540 4.633011 6.124469 21 C 4.792805 2.523592 3.431264 5.994664 5.373547 22 C 3.902226 4.469661 6.135492 4.769061 2.429543 23 C 5.049240 5.067670 2.784220 5.160261 6.495629 24 C 4.918050 5.531498 6.989419 5.287769 3.573274 25 C 5.581920 3.463282 3.999575 6.491101 6.155238 26 C 6.147019 6.637389 8.274606 6.576708 4.716042 27 C 5.189021 5.829571 7.006408 5.292720 4.106066 28 C 7.332581 7.778733 9.374325 7.634706 5.959442 29 C 6.546997 7.099548 8.271480 6.555908 5.487784 30 C 7.508752 7.985212 9.377567 7.629887 6.286344 31 C 8.880340 9.313613 10.674631 8.927704 7.694920 32 H 1.090598 2.804998 2.629299 2.153865 2.109321 33 H 2.846182 1.088576 3.443640 4.165101 2.622153 34 H 2.715319 1.085590 2.893386 4.194099 3.009555 35 H 2.152047 4.156548 3.521498 1.086941 2.716863 36 H 2.163905 4.222396 2.681854 1.088718 3.431826 37 H 2.157940 4.687453 3.995977 1.088480 2.727680 38 H 3.217064 2.425612 2.680736 3.752821 3.734849 39 H 3.713649 3.897884 2.124422 3.553961 4.883447 40 H 5.155269 5.039737 3.415726 5.649833 6.464268 41 H 5.584776 5.718849 3.413953 5.321949 6.973250 42 H 4.943221 2.859523 3.755256 6.230432 5.512332 43 H 4.933971 5.326178 7.128822 5.814200 3.485580 44 H 6.436500 4.442905 4.781821 7.211749 7.010095 45 H 6.334670 6.778307 8.536358 6.903484 4.844099 46 H 4.532830 5.264281 6.169629 4.508819 3.696784 47 H 8.270931 8.662809 10.352200 8.616746 6.853836 48 H 7.006267 7.557981 8.525025 6.865040 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615365 6.742380 0.000000 19 C 1.380260 2.780153 7.969871 0.000000 20 C 2.748971 1.388059 8.079897 2.420648 0.000000 21 C 3.407106 4.184602 6.827420 4.135680 4.806601 22 C 6.628383 7.217783 1.368491 7.981917 8.490686 23 C 2.357925 2.380082 8.593444 1.383357 1.382146 24 C 7.882765 7.712200 1.466539 9.226655 9.080719 25 C 4.524147 4.141763 7.339661 5.119412 4.773088 26 C 9.087944 9.062173 2.503222 10.448879 10.429419 27 C 8.080606 7.490822 2.473507 9.369331 8.856315 28 C 10.278247 10.049339 3.768726 11.629357 11.426803 29 C 9.395709 8.652392 3.749720 10.665840 10.004939 30 C 10.421175 9.870811 4.258878 11.732900 11.239282 31 C 11.763408 11.084568 5.685850 13.059117 12.440957 32 H 2.761758 3.825379 4.306044 3.978370 4.790933 33 H 4.117379 4.453926 3.620384 5.440109 5.704637 34 H 2.948042 4.201845 4.640079 4.234938 5.203986 35 H 4.565103 3.785441 4.040208 5.581761 4.945747 36 H 3.392037 2.932272 5.317090 4.167107 3.785123 37 H 4.566468 4.565656 4.302537 5.519622 5.515045 38 H 3.951705 2.849636 4.889367 4.998417 4.158077 39 H 3.342594 1.079652 6.516064 3.859752 2.143161 40 H 2.146629 3.858968 8.634293 1.078866 3.402497 41 H 3.828435 2.159525 8.837025 3.390982 1.079585 42 H 3.347074 4.695071 7.056069 4.011911 5.209930 43 H 7.540479 8.249448 2.209884 8.885540 9.510646 44 H 5.392259 4.655811 8.078522 5.858961 5.169128 45 H 9.207786 9.451647 2.733430 10.575116 10.796486 46 H 7.322526 6.538656 2.658011 8.563306 7.889380 47 H 11.205104 11.073956 4.641720 12.566684 12.451508 48 H 9.735457 8.736737 4.614400 10.947498 10.051563 21 22 23 24 25 21 C 0.000000 22 C 6.789132 0.000000 23 C 4.762112 8.798592 0.000000 24 C 7.882207 2.532677 9.735015 0.000000 25 C 2.086167 7.653705 5.206243 8.108690 0.000000 26 C 8.907645 3.020790 11.032395 1.398810 9.207543 27 C 8.111503 3.764152 9.684032 1.398536 7.999584 28 C 9.985938 4.400317 12.127092 2.417286 10.082395 29 C 9.280330 4.943582 10.909300 2.417778 8.988190 30 C 10.159243 5.203886 12.076007 2.792551 9.986344 31 C 11.412284 6.607490 13.340251 4.219541 11.096503 32 H 4.768281 4.222754 4.825173 5.677405 5.909050 33 H 3.240017 3.777746 6.089208 4.646061 3.879409 34 H 2.643092 4.398636 5.188978 5.923305 4.126215 35 H 6.313827 4.841995 5.709862 4.819756 6.491902 36 H 5.974151 5.788544 4.302601 6.341009 6.424103 37 H 6.864557 4.693787 5.912123 5.331246 7.509909 38 H 3.744710 5.587997 5.046297 5.588226 3.223238 39 H 4.671419 7.182135 3.363702 7.315518 4.221527 40 H 4.585878 8.498534 2.156133 9.954777 5.815707 41 H 5.639081 9.353119 2.136565 9.739187 5.283309 42 H 1.077135 6.816049 4.893461 8.224460 3.142609 43 H 7.505029 1.076257 9.765650 2.938771 8.437287 44 H 3.126887 8.501784 5.732297 8.719277 1.077002 45 H 9.007662 2.723253 11.278548 2.156183 9.526617 46 H 7.524604 4.024160 8.780425 2.138874 7.309409 47 H 10.823516 5.059514 13.114783 3.397059 10.978017 48 H 9.645304 5.881635 11.057967 3.397750 9.138300 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782304 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799708 6.115557 8.060043 7.489737 8.366107 33 H 5.697474 4.984082 6.802423 6.215267 7.030190 34 H 6.919427 6.431194 8.153797 7.742796 8.521790 35 H 6.168267 4.571790 7.093156 5.752130 6.919118 36 H 7.648419 6.265826 8.688131 7.493893 8.624612 37 H 6.513115 5.466381 7.587195 6.705903 7.675114 38 H 6.888437 5.279140 7.749997 6.355856 7.521727 39 H 8.694033 6.916211 9.573260 7.985599 9.262338 40 H 11.120168 10.203264 12.349182 11.527127 12.540351 41 H 11.113087 9.382165 12.035774 10.451011 11.738714 42 H 9.184584 8.609248 10.342346 9.833589 10.642252 43 H 2.912381 4.307190 4.245362 5.305695 5.284010 44 H 9.821000 8.469895 10.594104 9.349944 10.381460 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.347405 3.321930 0.000000 34 H 9.890946 2.564460 1.773120 0.000000 35 H 8.154592 3.051489 4.236471 4.682864 0.000000 36 H 9.893364 2.504637 4.716477 4.516014 1.771004 37 H 8.972764 2.479603 4.892105 4.822744 1.768409 38 H 8.692925 4.021730 2.539360 3.480366 3.449257 39 H 10.407874 4.271535 4.487458 4.651993 3.446745 40 H 13.893069 4.515338 6.118425 4.701978 6.465981 41 H 12.875882 5.759309 6.552776 6.205851 5.491415 42 H 11.941623 4.685887 3.632952 2.541506 6.705538 43 H 6.617417 5.156684 4.593967 5.158955 5.900071 44 H 11.403746 6.843408 4.766236 5.174156 7.101239 45 H 4.570839 6.836190 5.865042 6.895699 6.652779 46 H 4.586158 5.541064 4.534923 5.966322 3.686405 47 H 2.666694 8.938640 7.669718 8.971526 8.119376 48 H 2.667234 8.011646 6.727922 8.300420 5.950374 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930608 4.789795 0.000000 39 H 3.049336 4.601043 2.388796 0.000000 40 H 4.991476 6.190300 5.969471 4.938538 0.000000 41 H 4.431845 6.197461 4.713950 2.494737 4.285381 42 H 6.209071 6.989457 4.556531 5.338207 4.226676 43 H 6.830712 5.667183 6.563025 8.233771 9.336170 44 H 7.100964 8.264489 3.740773 4.579050 6.583814 45 H 7.983028 6.760857 7.385018 9.195124 11.159208 46 H 5.409506 4.816133 4.412979 5.909722 9.447315 47 H 9.682692 8.515726 8.761897 10.623764 13.249885 48 H 7.714799 7.085924 6.473735 7.966034 11.864699 41 42 43 44 45 41 H 0.000000 42 H 6.128473 0.000000 43 H 10.391952 7.462597 0.000000 44 H 5.479784 4.155135 9.288945 0.000000 45 H 11.553209 9.164762 2.250788 10.217513 0.000000 46 H 8.368601 8.082383 4.773563 7.752266 4.281213 47 H 13.082179 11.134961 4.694805 11.497465 2.449593 48 H 10.391734 10.284563 6.323475 9.390767 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897523 0.0621767 0.0603888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1213067779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0814842065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= -0.000001 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3094. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1456 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3094. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 807 237. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000751 -0.000003469 -0.000002013 2 9 0.000000488 -0.000003624 -0.000000947 3 9 0.000000201 -0.000000251 -0.000000803 4 8 -0.000000126 0.000001264 0.000000610 5 7 -0.000000848 -0.000001940 0.000003091 6 7 0.000000265 0.000000147 -0.000001484 7 7 -0.000000775 0.000000005 0.000004150 8 7 -0.000001391 -0.000002622 0.000005065 9 7 -0.000000350 0.000005293 0.000000713 10 6 0.000000046 -0.000000372 0.000000002 11 6 0.000000493 -0.000000680 -0.000002013 12 6 -0.000000304 -0.000002097 0.000001240 13 6 0.000000129 -0.000000376 -0.000000139 14 6 0.000000770 0.000001136 -0.000003223 15 6 0.000000420 -0.000000957 -0.000001848 16 6 0.000000205 -0.000001939 -0.000000811 17 6 -0.000000099 0.000001351 -0.000000040 18 6 0.000000424 -0.000000671 -0.000001340 19 6 0.000000218 -0.000001987 -0.000000995 20 6 -0.000000039 0.000001414 -0.000000151 21 6 -0.000000659 -0.000002872 0.000003767 22 6 0.000000384 -0.000002378 -0.000001567 23 6 0.000000207 -0.000000304 -0.000000456 24 6 0.000000149 0.000000664 -0.000000965 25 6 -0.000001209 -0.000000631 0.000005287 26 6 0.000000201 -0.000000004 -0.000000873 27 6 -0.000000019 0.000002533 -0.000000329 28 6 0.000000175 0.000001237 -0.000000615 29 6 -0.000000072 0.000003782 -0.000000018 30 6 -0.000000089 0.000003054 -0.000000010 31 6 -0.000000386 0.000004372 0.000000441 32 1 0.000000682 -0.000001924 -0.000002537 33 1 -0.000000341 -0.000001704 0.000001679 34 1 -0.000000048 -0.000003283 0.000000790 35 1 0.000000547 0.000002261 -0.000002683 36 1 0.000000746 0.000001332 -0.000003398 37 1 0.000001097 0.000000729 -0.000004619 38 1 -0.000000524 0.000001534 0.000001943 39 1 -0.000000203 0.000002624 0.000000362 40 1 0.000000465 -0.000003265 -0.000001270 41 1 -0.000000112 0.000002698 0.000000045 42 1 -0.000000523 -0.000004463 0.000003074 43 1 0.000000520 -0.000003440 -0.000001637 44 1 -0.000001569 0.000000353 0.000006363 45 1 0.000000367 -0.000001473 -0.000001254 46 1 -0.000000043 0.000003066 -0.000000414 47 1 0.000000076 0.000000653 -0.000000522 48 1 -0.000000297 0.000005225 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006363 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000058 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= -2.32D-11 DEPred=-2.32D-11 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-6.74291152D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 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0.00000 1.86543 A3 2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 -0.00000 0.00000 -0.00000 -0.00000 1.79131 A9 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92978 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92137 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 -0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 0.00000 0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 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0.00000 -0.00000 -0.00000 -3.13887 D102 0.00939 -0.00000 0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 0.00000 0.00000 -0.00000 -0.00000 -3.13206 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.607681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742507 -1.573135 2.602396 2 9 0 -3.555970 -0.942291 1.735035 3 9 0 -6.925331 -0.954868 -1.503827 4 8 0 -0.782270 0.312702 -1.216017 5 7 0 -2.180298 1.986194 0.808063 6 7 0 1.562389 -1.045273 0.237840 7 7 0 -1.971447 2.726883 -0.301201 8 7 0 -3.793209 3.458413 0.801938 9 7 0 8.655592 0.780359 -1.744318 10 6 0 -1.502350 -0.185893 -0.116559 11 6 0 -0.864618 -1.548199 0.272393 12 6 0 -1.373815 0.812793 1.053193 13 6 0 -2.968283 -0.396080 -0.486351 14 6 0 -0.773464 -2.475636 -0.936041 15 6 0 0.490715 -1.367152 0.889012 16 6 0 -3.929218 -0.766714 0.446872 17 6 0 -3.407844 -0.222459 -1.795839 18 6 0 2.654880 -0.936530 1.066529 19 6 0 -5.260992 -0.960881 0.140608 20 6 0 -4.735418 -0.407279 -2.156528 21 6 0 -3.275449 2.425724 1.441473 22 6 0 2.395063 -1.185946 2.386777 23 6 0 -5.638971 -0.773575 -1.176861 24 6 0 3.951084 -0.572952 0.484807 25 6 0 -2.963696 3.596886 -0.256550 26 6 0 5.120255 -0.544653 1.252210 27 6 0 4.025853 -0.245136 -0.872708 28 6 0 6.330434 -0.196250 0.684970 29 6 0 5.231523 0.103964 -1.451144 30 6 0 6.392610 0.130784 -0.673661 31 6 0 7.641080 0.489343 -1.264476 32 1 0 -1.520550 -1.988211 1.024421 33 1 0 -0.330069 1.111115 1.134402 34 1 0 -1.696973 0.379129 1.994474 35 1 0 -0.096413 -2.052483 -1.673595 36 1 0 -1.753596 -2.609428 -1.390736 37 1 0 -0.395691 -3.450290 -0.632519 38 1 0 -1.018348 1.250883 -1.305896 39 1 0 -2.679186 0.058535 -2.541325 40 1 0 -5.972365 -1.243684 0.900820 41 1 0 -5.069636 -0.271723 -3.174087 42 1 0 -3.644213 1.973874 2.347047 43 1 0 3.069486 -1.163932 3.225228 44 1 0 -3.084432 4.355398 -1.011543 45 1 0 5.089822 -0.802443 2.301325 46 1 0 3.122201 -0.267692 -1.463153 47 1 0 7.229050 -0.178156 1.284236 48 1 0 5.281168 0.356782 -2.500351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720038 4.673647 0.000000 4 O 4.523450 4.239944 6.279074 0.000000 5 N 4.942796 3.365676 6.042352 2.975224 0.000000 6 N 2.557727 5.333836 8.665044 3.074935 4.850016 7 N 5.855473 4.485511 6.288289 2.842411 1.350076 8 N 7.009339 4.504792 5.882498 4.799312 2.183792 9 N 9.330047 12.813886 15.679095 9.464198 11.197554 10 C 3.789002 2.866687 5.650182 1.405675 2.456114 11 C 2.830616 3.122471 6.343441 2.384345 3.809185 12 C 3.545631 2.882192 6.362571 2.397776 1.444774 13 C 4.969484 2.361838 4.123801 2.411107 2.823412 14 C 3.953886 4.150679 6.362436 2.802372 4.992895 15 C 1.743993 4.155950 7.803422 2.978850 4.287866 16 C 5.207841 1.352592 3.580129 3.719358 3.281415 17 C 6.196305 3.606545 3.604776 2.741574 3.628405 18 C 2.534033 6.246726 9.919048 4.310986 5.655799 19 C 6.517457 2.334446 2.339707 4.849886 4.315254 20 C 7.349438 4.101414 2.349807 4.126780 4.587609 21 C 5.786413 3.392403 5.781421 4.212250 1.339309 22 C 1.710950 5.991572 10.102473 5.032049 5.786946 23 C 7.459580 3.584201 1.339588 4.976854 4.849605 24 C 3.972344 7.619406 11.063315 5.107037 6.651885 25 C 6.974140 4.992127 6.161876 4.057716 2.083613 26 C 4.695259 8.698743 12.363664 6.454999 7.739543 27 C 4.961884 8.048005 10.992291 4.852534 6.805890 28 C 6.066075 9.969965 13.456658 7.379928 8.786966 29 C 6.276553 9.405659 12.202992 6.022006 7.973826 30 C 6.749782 10.292111 13.387882 7.197649 8.895662 31 C 8.172933 11.679922 14.639787 8.425341 10.148667 32 H 2.789932 2.396217 6.055700 3.295273 4.034597 33 H 3.242009 3.870876 7.397704 2.523176 2.072585 34 H 3.183074 2.295503 6.430661 3.338914 2.055196 35 H 4.383794 4.981949 6.918650 2.504771 5.178042 36 H 4.821777 3.974713 5.431133 3.084290 5.112390 37 H 3.909460 4.677898 7.044325 3.827534 5.900462 38 H 5.133267 4.527339 6.308483 0.971594 2.521832 39 H 6.389694 4.478577 4.486996 2.327946 3.896557 40 H 6.934940 2.574047 2.602669 5.817252 4.982016 41 H 8.297134 5.180765 2.588447 4.749431 5.413316 42 H 5.647104 2.981001 5.845725 4.862678 2.124070 43 H 2.443399 6.794591 11.059116 6.061446 6.582264 44 H 7.928021 5.985946 6.572197 4.656732 3.121146 45 H 4.425354 8.665447 12.604219 6.935179 7.928491 46 H 4.888334 7.435150 10.071085 3.955101 6.193135 47 H 6.764522 10.821451 14.447252 8.406751 9.666798 48 H 7.096623 9.885399 12.317147 6.198124 8.323105 6 7 8 9 10 6 N 0.000000 7 N 5.196895 0.000000 8 N 7.020244 2.251859 0.000000 9 N 7.587846 10.899794 12.985687 0.000000 10 C 3.202618 2.956080 4.401435 10.332814 0.000000 11 C 2.478809 4.453135 5.824365 10.006184 1.553662 12 C 3.569104 2.419770 3.593870 10.412307 1.543442 13 C 4.633886 3.283422 4.146963 11.750786 1.526396 14 C 2.979957 5.376280 6.881305 10.008092 2.538848 15 C 1.294650 4.923410 6.453345 8.843725 2.525639 16 C 5.502640 4.074028 4.242200 12.867486 2.558221 17 C 5.432871 3.604969 4.521700 12.105156 2.540123 18 C 1.375531 6.057572 7.807905 6.845227 4.386994 19 C 6.824596 4.961442 4.703392 14.151190 3.846313 20 C 6.767748 4.572172 4.958211 13.449891 3.829258 21 C 6.074638 2.197278 1.320427 12.458180 3.520210 22 C 2.308910 6.449951 7.897879 7.754130 4.738843 23 C 7.344031 5.144971 5.023167 14.389971 4.310597 24 C 2.447436 6.825181 8.736507 5.378927 5.500128 25 C 6.502270 1.320401 1.351911 12.047993 4.057652 26 C 3.733360 7.962931 9.781468 4.820109 6.772085 27 C 2.818189 6.717672 8.812403 4.821393 5.579991 28 C 4.863642 8.856549 10.763753 3.501652 7.873694 29 C 4.199519 7.751441 9.888099 3.502529 6.870967 30 C 5.054204 8.765609 10.816719 2.586377 7.920924 31 C 6.446897 9.916408 11.992848 1.159385 9.239912 32 H 3.318487 4.918607 5.905945 10.903429 2.133194 33 H 3.005866 2.713997 4.196865 9.441321 2.149738 34 H 3.967131 3.295058 3.911309 11.014316 2.193989 35 H 2.723909 5.314279 7.082693 9.199325 2.808057 36 H 4.011808 5.450758 6.766575 10.952940 2.749578 37 H 3.221135 6.383592 7.831409 10.052871 3.485283 38 H 3.783604 2.023953 4.125046 9.695294 1.926942 39 H 5.189712 3.555156 4.896695 11.385669 2.706322 40 H 7.566468 5.763471 5.183455 15.002354 4.704786 41 H 7.498226 5.181110 5.599282 13.839545 4.699083 42 H 6.377516 3.221550 2.147886 13.017257 3.914272 43 H 3.348119 7.279089 8.621774 7.725363 5.746806 44 H 7.233337 2.096517 2.143750 12.294146 4.891554 45 H 4.093863 8.312087 9.965505 5.620250 7.048619 46 H 2.435369 6.021865 8.175414 5.638785 4.817310 47 H 5.827339 9.777628 11.616688 3.482228 8.843056 48 H 4.826258 7.940659 10.142463 3.483926 7.210623 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056797 0.000000 15 C 1.499975 2.873254 3.846982 2.481472 0.000000 16 C 3.167481 3.064727 1.389845 3.845991 4.482390 17 C 3.535982 3.650480 1.392163 3.571556 4.870062 18 C 3.659461 4.392117 5.858624 4.258248 2.213720 19 C 4.437388 4.369081 2.443070 4.857115 5.814404 20 C 4.710037 4.805337 2.431539 4.633008 6.124470 21 C 4.792799 2.523592 3.431243 5.994650 5.373556 22 C 3.902226 4.469659 6.135490 4.769065 2.429543 23 C 5.049240 5.067668 2.784220 5.160248 6.495630 24 C 4.918050 5.531537 6.989426 5.287756 3.573275 25 C 5.581918 3.463282 3.999576 6.491097 6.155237 26 C 6.147020 6.637410 8.274607 6.576706 4.716043 27 C 5.189021 5.829642 7.006425 5.292691 4.106066 28 C 7.332582 7.778766 9.374330 7.634699 5.959443 29 C 6.546996 7.099622 8.271499 6.555878 5.487785 30 C 7.508752 7.985269 9.377579 7.629868 6.286345 31 C 8.880340 9.313675 10.674644 8.927682 7.694921 32 H 1.090598 2.804993 2.629305 2.153864 2.109321 33 H 2.846183 1.088576 3.443639 4.165107 2.622158 34 H 2.715322 1.085590 2.893384 4.194100 3.009572 35 H 2.152047 4.156553 3.521486 1.086941 2.716864 36 H 2.163905 4.222395 2.681844 1.088718 3.431826 37 H 2.157940 4.687454 3.995972 1.088480 2.727679 38 H 3.217062 2.425609 2.680744 3.752826 3.734836 39 H 3.713658 3.897878 2.124422 3.553974 4.883448 40 H 5.155262 5.039740 3.415726 5.649809 6.464269 41 H 5.584782 5.718843 3.413953 5.321952 6.973252 42 H 4.943212 2.859524 3.755224 6.230410 5.512345 43 H 4.933971 5.326171 7.128819 5.814206 3.485580 44 H 6.436500 4.442904 4.781826 7.211747 7.010090 45 H 6.334672 6.778306 8.536353 6.903494 4.844101 46 H 4.532829 5.264371 6.169653 4.508776 3.696784 47 H 8.270932 8.662832 10.352202 8.616744 6.853837 48 H 7.006265 7.558070 8.525048 6.865000 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615373 6.742378 0.000000 19 C 1.380260 2.780153 7.969877 0.000000 20 C 2.748971 1.388059 8.079895 2.420648 0.000000 21 C 3.407096 4.184565 6.827454 4.135664 4.806561 22 C 6.628388 7.217778 1.368491 7.981924 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882775 7.712199 1.466539 9.226663 9.080717 25 C 4.524162 4.141748 7.339672 5.119428 4.773076 26 C 9.087951 9.062168 2.503222 10.448885 10.429413 27 C 8.080624 7.490830 2.473507 9.369343 8.856317 28 C 10.278257 10.049335 3.768727 11.629365 11.426798 29 C 9.395729 8.652400 3.749720 10.665854 10.004941 30 C 10.421191 9.870813 4.258879 11.732911 11.239280 31 C 11.763426 11.084571 5.685850 13.059129 12.440956 32 H 2.761757 3.825392 4.306044 3.978371 4.790946 33 H 4.117380 4.453923 3.620411 5.440110 5.704634 34 H 2.948042 4.201840 4.640114 4.234935 5.203980 35 H 4.565083 3.785434 4.040203 5.581738 4.945735 36 H 3.392010 2.932280 5.317085 4.167079 3.785123 37 H 4.566451 4.565662 4.302526 5.519604 5.515047 38 H 3.951716 2.849644 4.889354 4.998429 4.158087 39 H 3.342594 1.079652 6.516059 3.859753 2.143161 40 H 2.146629 3.858968 8.634301 1.078866 3.402497 41 H 3.828435 2.159525 8.837021 3.390982 1.079585 42 H 3.347046 4.695024 7.056114 4.011874 5.209876 43 H 7.540484 8.249441 2.209884 8.885548 9.510644 44 H 5.392279 4.655802 8.078526 5.858984 5.169124 45 H 9.207788 9.451638 2.733431 10.575119 10.796479 46 H 7.322549 6.538670 2.658011 8.563321 7.889387 47 H 11.205112 11.073949 4.641720 12.566690 12.451500 48 H 9.735481 8.736749 4.614400 10.947513 10.051567 21 22 23 24 25 21 C 0.000000 22 C 6.789144 0.000000 23 C 4.762082 8.798595 0.000000 24 C 7.882262 2.532677 9.735017 0.000000 25 C 2.086167 7.653690 5.206246 8.108721 0.000000 26 C 8.907682 3.020790 11.032395 1.398810 9.207549 27 C 8.111593 3.764153 9.684037 1.398536 7.999661 28 C 9.985991 4.400317 12.127092 2.417286 10.082420 29 C 9.280429 4.943583 10.909305 2.417778 8.988280 30 C 10.159326 5.203887 12.076010 2.792551 9.986406 31 C 11.412376 6.607491 13.340254 4.219542 11.096576 32 H 4.768273 4.222756 4.825181 5.677404 5.909050 33 H 3.240024 3.777735 6.089207 4.646109 3.879407 34 H 2.643094 4.398650 5.188973 5.923352 4.126216 35 H 6.313814 4.841999 5.709843 4.819745 6.491895 36 H 5.974127 5.788547 4.302585 6.340999 6.424100 37 H 6.864545 4.693795 5.912114 5.331223 7.509906 38 H 3.744702 5.587965 5.046309 5.588224 3.223234 39 H 4.671379 7.182126 3.363702 7.315514 4.221501 40 H 4.585871 8.498544 2.156133 9.954787 5.815730 41 H 5.639035 9.353115 2.136565 9.739181 5.283289 42 H 1.077135 6.816077 4.893410 8.224525 3.142609 43 H 7.505039 1.076257 9.765653 2.938771 8.437265 44 H 3.126886 8.501762 5.732309 8.719300 1.077002 45 H 9.007673 2.723252 11.278546 2.156183 9.526593 46 H 7.524710 4.024162 8.780433 2.138874 7.309514 47 H 10.823558 5.059513 13.114781 3.397059 10.978025 48 H 9.645423 5.881636 11.057973 3.397750 9.138419 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115553 8.060043 7.489734 8.366106 33 H 5.697497 4.984171 6.802462 6.215360 7.030259 34 H 6.919460 6.431266 8.153840 7.742871 8.521852 35 H 6.168266 4.571760 7.093150 5.752099 6.919099 36 H 7.648418 6.265801 8.688125 7.493867 8.624595 37 H 6.513109 5.466329 7.587180 6.705849 7.675077 38 H 6.888418 5.279175 7.749989 6.355895 7.521744 39 H 8.694023 6.916216 9.573251 7.985604 9.262336 40 H 11.120177 10.203277 12.349193 11.527142 12.540365 41 H 11.113077 9.382162 12.035764 10.451007 11.738706 42 H 9.184637 8.609341 10.342414 9.833693 10.642344 43 H 2.912381 4.307192 4.245362 5.305697 5.284011 44 H 9.820996 8.469967 10.594119 9.350029 10.381515 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347480 3.321922 0.000000 34 H 9.891012 2.564455 1.773120 0.000000 35 H 8.154572 3.051489 4.236484 4.682869 0.000000 36 H 9.893344 2.504636 4.716481 4.516008 1.771004 37 H 8.972723 2.479603 4.892109 4.822746 1.768408 38 H 8.692948 4.021730 2.539354 3.480363 3.449260 39 H 10.407873 4.271551 4.487454 4.651988 3.446748 40 H 13.893083 4.515335 6.118427 4.701976 6.465955 41 H 12.875874 5.759324 6.552772 6.205843 5.491406 42 H 11.941724 4.685873 3.632963 2.541508 6.705520 43 H 6.617419 5.156687 4.593948 5.158965 5.900076 44 H 11.403813 6.843410 4.766232 5.174157 7.101233 45 H 4.570839 6.836194 5.865035 6.895713 6.652790 46 H 4.586158 5.541060 4.535037 5.966405 3.686358 47 H 2.666694 8.938641 7.669742 8.971560 8.119376 48 H 2.667235 8.011641 6.728033 8.300506 5.950333 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930622 4.789797 0.000000 39 H 3.049360 4.601058 2.388799 0.000000 40 H 4.991442 6.190277 5.969484 4.938538 0.000000 41 H 4.431854 6.197468 4.713958 2.494736 4.285381 42 H 6.209035 6.989439 4.556521 5.338162 4.226647 43 H 6.830718 5.667195 6.562987 8.233759 9.336182 44 H 7.100966 8.264487 3.740770 4.579027 6.583845 45 H 7.983037 6.760872 7.384980 9.195109 11.159215 46 H 5.409470 4.816060 4.413042 5.909735 9.447330 47 H 9.682691 8.515720 8.761879 10.623751 13.249895 48 H 7.714763 7.085854 6.473797 7.966045 11.864715 41 42 43 44 45 41 H 0.000000 42 H 6.128414 0.000000 43 H 10.391948 7.462626 0.000000 44 H 5.479771 4.155134 9.288914 0.000000 45 H 11.553198 9.164792 2.250784 10.217478 0.000000 46 H 8.368602 8.082487 4.773566 7.752368 4.281213 47 H 13.082167 11.135020 4.694804 11.497462 2.449592 48 H 10.391732 10.284683 6.323477 9.390886 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897533 0.0621763 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1205985890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0807760007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.chk" B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2591 2162. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000531 -0.000003255 -0.000002162 2 9 0.000000269 -0.000003595 -0.000000987 3 9 0.000000205 -0.000000251 -0.000000782 4 8 -0.000000294 0.000001587 0.000000628 5 7 -0.000000461 -0.000001772 0.000002944 6 7 0.000000404 0.000000243 -0.000001311 7 7 -0.000001173 -0.000000524 0.000003916 8 7 -0.000000904 -0.000002157 0.000005254 9 7 -0.000000448 0.000005380 0.000000757 10 6 -0.000000003 -0.000000324 -0.000000068 11 6 0.000000513 -0.000000664 -0.000001904 12 6 -0.000000190 -0.000001746 0.000001459 13 6 0.000000010 -0.000000280 -0.000000349 14 6 0.000000724 0.000000927 -0.000003283 15 6 0.000000539 -0.000001194 -0.000001716 16 6 0.000000295 -0.000001959 -0.000000587 17 6 -0.000000019 0.000001328 0.000000095 18 6 0.000000252 -0.000000502 -0.000001279 19 6 0.000000387 -0.000001957 -0.000000789 20 6 0.000000002 0.000001371 -0.000000164 21 6 -0.000000885 -0.000003362 0.000003615 22 6 0.000000625 -0.000002647 -0.000001717 23 6 0.000000110 -0.000000236 -0.000000782 24 6 0.000000229 0.000000649 -0.000000787 25 6 -0.000001318 -0.000000661 0.000005312 26 6 0.000000240 -0.000000026 -0.000000939 27 6 0.000000018 0.000002599 -0.000000532 28 6 -0.000000039 0.000001120 -0.000000354 29 6 -0.000000239 0.000003766 -0.000000007 30 6 -0.000000149 0.000003121 -0.000000071 31 6 -0.000000138 0.000004284 0.000000325 32 1 0.000000708 -0.000001952 -0.000002529 33 1 -0.000000349 -0.000001673 0.000001725 34 1 -0.000000049 -0.000003408 0.000000732 35 1 0.000000580 0.000002314 -0.000002725 36 1 0.000000791 0.000001340 -0.000003364 37 1 0.000001090 0.000000754 -0.000004634 38 1 -0.000000536 0.000001394 0.000001923 39 1 -0.000000192 0.000002617 0.000000384 40 1 0.000000406 -0.000003269 -0.000001225 41 1 -0.000000132 0.000002687 0.000000054 42 1 -0.000000613 -0.000004517 0.000003097 43 1 0.000000563 -0.000003449 -0.000001662 44 1 -0.000001550 0.000000370 0.000006355 45 1 0.000000367 -0.000001489 -0.000001270 46 1 -0.000000008 0.000003095 -0.000000401 47 1 0.000000125 0.000000651 -0.000000510 48 1 -0.000000294 0.000005272 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006355 RMS 0.000001918 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 0.000000062 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -2.18D-11 DEPred=-2.61D-11 R= 8.37D-01 Trust test= 8.37D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-7.49806354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Quartic linear search produced a step of -0.26153. Iteration 1 RMS(Cart)= 0.00001080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 -0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 -0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 -0.00000 0.00000 0.00000 2.53146 R5 2.65634 -0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 -0.00000 0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 -0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 -0.00000 -0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 -0.00000 0.00000 2.44653 R11 2.59938 -0.00000 -0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 -0.00000 -0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 -0.00000 0.00000 0.00000 2.93600 R17 2.91668 -0.00000 -0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 -0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 -0.00000 0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 -0.00000 -0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 -0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 -0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 -0.00000 0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 0.00000 2.62305 R31 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 -0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 -0.00000 -0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 0.00000 2.04012 R38 2.03549 0.00000 -0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 -0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 -0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -0.00000 -0.00000 0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 -0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 -0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 -0.00000 0.00000 2.26886 A6 1.95420 0.00000 -0.00000 0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 0.00000 0.00000 -0.00000 0.00000 1.79131 A9 1.87188 0.00000 0.00000 -0.00000 0.00000 1.87188 A10 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 -0.00000 -0.00000 -0.00000 -0.00000 1.92979 A12 1.92138 0.00000 -0.00000 0.00000 -0.00000 1.92138 A13 1.91147 0.00000 -0.00000 0.00000 0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 -0.00000 0.00000 0.00000 1.85409 A18 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A19 1.91428 0.00000 -0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 -0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 -0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 -0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A24 1.88990 0.00000 -0.00000 -0.00000 -0.00000 1.88989 A25 1.95397 0.00000 -0.00000 0.00000 0.00000 1.95397 A26 1.90732 -0.00000 0.00000 0.00000 0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 -0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 -0.00000 -0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 -0.00000 -0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A33 1.90204 0.00000 -0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A36 1.98668 -0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 -0.00000 -0.00000 -0.00000 2.11773 A38 2.17876 0.00000 0.00000 0.00000 0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 A41 2.15992 -0.00000 -0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 -0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 -0.00000 0.00000 0.00000 2.09523 A45 1.99985 0.00000 0.00000 -0.00000 0.00000 1.99985 A46 2.07443 0.00000 -0.00000 0.00000 0.00000 2.07443 A47 2.20889 -0.00000 -0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 0.00000 0.00000 -0.00000 0.00000 2.04419 A49 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A50 2.12517 -0.00000 -0.00000 0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 -0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 -0.00000 -0.00000 -0.00000 2.09321 A54 1.92648 -0.00000 -0.00000 0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 -0.00000 -0.00000 -0.00000 2.21559 A57 1.92432 -0.00000 -0.00000 -0.00000 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2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 -0.00000 -0.00000 -0.00000 -0.00000 2.09199 A78 2.09065 -0.00000 -0.00000 0.00000 0.00000 2.09065 A79 2.10093 0.00000 0.00000 -0.00000 0.00000 2.10093 A80 2.09160 0.00000 -0.00000 -0.00000 -0.00000 2.09160 A81 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09593 -0.00000 -0.00000 0.00000 -0.00000 2.09593 A84 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 A85 3.14189 -0.00000 -0.00000 -0.00000 -0.00000 3.14189 D1 0.00556 -0.00000 -0.00000 -0.00000 -0.00000 0.00555 D2 -3.12944 -0.00000 -0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13680 0.00000 -0.00000 0.00000 -0.00000 3.13680 D5 -2.88293 -0.00000 -0.00000 0.00000 -0.00000 -2.88293 D6 -0.80603 -0.00000 -0.00000 0.00000 -0.00000 -0.80603 D7 1.31714 -0.00000 -0.00000 0.00000 -0.00000 1.31714 D8 3.02619 0.00000 0.00000 -0.00000 0.00000 3.02620 D9 0.01495 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.136735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573150 2.602392 2 9 0 -3.555969 -0.942280 1.735039 3 9 0 -6.925337 -0.954861 -1.503815 4 8 0 -0.782273 0.312694 -1.216025 5 7 0 -2.180289 1.986193 0.808055 6 7 0 1.562388 -1.045276 0.237839 7 7 0 -1.971443 2.726876 -0.301214 8 7 0 -3.793193 3.458420 0.801936 9 7 0 8.655587 0.780386 -1.744306 10 6 0 -1.502350 -0.185897 -0.116563 11 6 0 -0.864620 -1.548204 0.272390 12 6 0 -1.373808 0.812792 1.053185 13 6 0 -2.968285 -0.396081 -0.486350 14 6 0 -0.773467 -2.475642 -0.936043 15 6 0 0.490713 -1.367159 0.889009 16 6 0 -3.929219 -0.766707 0.446876 17 6 0 -3.407848 -0.222466 -1.795838 18 6 0 2.654878 -0.936537 1.066528 19 6 0 -5.260994 -0.960871 0.140617 20 6 0 -4.735423 -0.407284 -2.156524 21 6 0 -3.275434 2.425730 1.441470 22 6 0 2.395062 -1.185963 2.386775 23 6 0 -5.638975 -0.773572 -1.176853 24 6 0 3.951082 -0.572954 0.484809 25 6 0 -2.963687 3.596885 -0.256559 26 6 0 5.120253 -0.544658 1.252212 27 6 0 4.025850 -0.245129 -0.872705 28 6 0 6.330431 -0.196249 0.684974 29 6 0 5.231520 0.103979 -1.451138 30 6 0 6.392606 0.130796 -0.673654 31 6 0 7.641075 0.489363 -1.264467 32 1 0 -1.520552 -1.988214 1.024419 33 1 0 -0.330061 1.111112 1.134389 34 1 0 -1.696963 0.379131 1.994469 35 1 0 -0.096417 -2.052491 -1.673598 36 1 0 -1.753600 -2.609434 -1.390737 37 1 0 -0.395695 -3.450296 -0.632521 38 1 0 -1.018350 1.250874 -1.305906 39 1 0 -2.679191 0.058522 -2.541327 40 1 0 -5.972366 -1.243668 0.900831 41 1 0 -5.069643 -0.271733 -3.174083 42 1 0 -3.644194 1.973886 2.347049 43 1 0 3.069485 -1.163952 3.225225 44 1 0 -3.084425 4.355395 -1.011554 45 1 0 5.089820 -0.802456 2.301324 46 1 0 3.122198 -0.267682 -1.463149 47 1 0 7.229047 -0.178157 1.284240 48 1 0 5.281165 0.356805 -2.500343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720036 4.673647 0.000000 4 O 4.523457 4.239945 6.279073 0.000000 5 N 4.942802 3.365672 6.042353 2.975223 0.000000 6 N 2.557727 5.333835 8.665045 3.074937 4.850009 7 N 5.855481 4.485505 6.288283 2.842408 1.350076 8 N 7.009343 4.504788 5.882506 4.799313 2.183792 9 N 9.330047 12.813880 15.679098 9.464196 11.197533 10 C 3.789005 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122475 6.343442 2.384345 3.809185 12 C 3.545637 2.882191 6.362572 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823412 14 C 3.953883 4.150686 6.362440 2.802371 4.992895 15 C 1.743993 4.155951 7.803422 2.978853 4.287864 16 C 5.207840 1.352592 3.580129 3.719357 3.281412 17 C 6.196305 3.606545 3.604776 2.741573 3.628407 18 C 2.534033 6.246724 9.919048 4.310990 5.655794 19 C 6.517455 2.334446 2.339708 4.849885 4.315252 20 C 7.349437 4.101414 2.349807 4.126779 4.587611 21 C 5.786416 3.392399 5.781427 4.212251 1.339309 22 C 1.710950 5.991570 10.102472 5.032057 5.786948 23 C 7.459578 3.584201 1.339588 4.976853 4.849605 24 C 3.972344 7.619402 11.063316 5.107040 6.651875 25 C 6.974147 4.992121 6.161875 4.057716 2.083613 26 C 4.695259 8.698738 12.363664 6.455002 7.739535 27 C 4.961884 8.048002 10.992294 4.852533 6.805874 28 C 6.066074 9.969960 13.456659 7.379930 8.786954 29 C 6.276553 9.405655 12.202995 6.022004 7.973807 30 C 6.749781 10.292106 13.387884 7.197648 8.895645 31 C 8.172932 11.679916 14.639790 8.425340 10.148648 32 H 2.789929 2.396223 6.055699 3.295273 4.034598 33 H 3.242019 3.870876 7.397705 2.523175 2.072585 34 H 3.183076 2.295503 6.430663 3.338914 2.055196 35 H 4.383793 4.981955 6.918653 2.504769 5.178039 36 H 4.821774 3.974722 5.431138 3.084288 5.112391 37 H 3.909455 4.677907 7.044329 3.827533 5.900462 38 H 5.133275 4.527337 6.308481 0.971594 2.521831 39 H 6.389694 4.478577 4.486996 2.327944 3.896560 40 H 6.934938 2.574046 2.602669 5.817251 4.982014 41 H 8.297133 5.180765 2.588447 4.749430 5.413319 42 H 5.647105 2.981000 5.845735 4.862680 2.124070 43 H 2.443399 6.794589 11.059115 6.061454 6.582269 44 H 7.928029 5.985940 6.572195 4.656731 3.121146 45 H 4.425354 8.665443 12.604218 6.935184 7.928487 46 H 4.888334 7.435147 10.071089 3.955097 6.193117 47 H 6.764522 10.821445 14.447253 8.406754 9.666787 48 H 7.096623 9.885394 12.317151 6.198120 8.323082 6 7 8 9 10 6 N 0.000000 7 N 5.196891 0.000000 8 N 7.020237 2.251859 0.000000 9 N 7.587847 10.899776 12.985659 0.000000 10 C 3.202616 2.956077 4.401437 10.332809 0.000000 11 C 2.478809 4.453133 5.824367 10.006185 1.553662 12 C 3.569097 2.419769 3.593870 10.412290 1.543442 13 C 4.633886 3.283418 4.146967 11.750784 1.526396 14 C 2.979961 5.376277 6.881309 10.008101 2.538848 15 C 1.294650 4.923410 6.453344 8.843725 2.525640 16 C 5.502639 4.074022 4.242201 12.867483 2.558221 17 C 5.432872 3.604966 4.521709 12.105157 2.540123 18 C 1.375531 6.057571 7.807898 6.845227 4.386993 19 C 6.824596 4.961435 4.703394 14.151188 3.846314 20 C 6.767749 4.572169 4.958221 13.449894 3.829258 21 C 6.074630 2.197277 1.320427 12.458154 3.520211 22 C 2.308910 6.449958 7.897880 7.754130 4.738845 23 C 7.344032 5.144966 5.023174 14.389972 4.310597 24 C 2.447436 6.825175 8.736495 5.378927 5.500126 25 C 6.502264 1.320401 1.351911 12.047971 4.057652 26 C 3.733360 7.962928 9.781457 4.820109 6.772084 27 C 2.818189 6.717659 8.812385 4.821393 5.579987 28 C 4.863641 8.856542 10.763737 3.501652 7.873692 29 C 4.199519 7.751425 9.888076 3.502529 6.870962 30 C 5.054204 8.765596 10.816698 2.586377 7.920920 31 C 6.446897 9.916392 11.992824 1.159385 9.239907 32 H 3.318487 4.918606 5.905948 10.903430 2.133195 33 H 3.005856 2.713998 4.196864 9.441299 2.149738 34 H 3.967121 3.295058 3.911309 11.014297 2.193989 35 H 2.723914 5.314274 7.082694 9.199335 2.808056 36 H 4.011811 5.450755 6.766580 10.952948 2.749578 37 H 3.221139 6.383589 7.831412 10.052882 3.485283 38 H 3.783604 2.023951 4.125047 9.695288 1.926942 39 H 5.189713 3.555156 4.896705 11.385671 2.706321 40 H 7.566468 5.763464 5.183455 15.002352 4.704786 41 H 7.498227 5.181108 5.599294 13.839550 4.699082 42 H 6.377507 3.221550 2.147886 13.017229 3.914274 43 H 3.348119 7.279099 8.621775 7.725362 5.746809 44 H 7.233332 2.096517 2.143750 12.294125 4.891554 45 H 4.093863 8.312089 9.965498 5.620250 7.048619 46 H 2.435369 6.021848 8.175395 5.638785 4.817305 47 H 5.827339 9.777623 11.616673 3.482228 8.843054 48 H 4.826259 7.940638 10.142437 3.483926 7.210617 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889889 3.056799 0.000000 15 C 1.499975 2.873252 3.846982 2.481472 0.000000 16 C 3.167483 3.064727 1.389845 3.845997 4.482390 17 C 3.535980 3.650481 1.392163 3.571555 4.870062 18 C 3.659461 4.392111 5.858625 4.258249 2.213720 19 C 4.437390 4.369082 2.443070 4.857120 5.814404 20 C 4.710036 4.805338 2.431539 4.633009 6.124470 21 C 4.792800 2.523592 3.431246 5.994652 5.373554 22 C 3.902226 4.469660 6.135491 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160252 6.495630 24 C 4.918050 5.531528 6.989426 5.287760 3.573275 25 C 5.581918 3.463282 3.999575 6.491097 6.155237 26 C 6.147020 6.637402 8.274606 6.576709 4.716043 27 C 5.189022 5.829628 7.006424 5.292698 4.106067 28 C 7.332582 7.778755 9.374329 7.634703 5.959443 29 C 6.546997 7.099606 8.271497 6.555886 5.487785 30 C 7.508753 7.985254 9.377578 7.629874 6.286345 31 C 8.880341 9.313659 10.674643 8.927690 7.694921 32 H 1.090598 2.804995 2.629304 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165105 2.622157 34 H 2.715322 1.085590 2.893385 4.194100 3.009568 35 H 2.152047 4.156551 3.521487 1.086941 2.716865 36 H 2.163905 4.222396 2.681847 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425609 2.680743 3.752824 3.734839 39 H 3.713655 3.897879 2.124422 3.553970 4.883448 40 H 5.155265 5.039740 3.415726 5.649816 6.464270 41 H 5.584781 5.718845 3.413953 5.321951 6.973251 42 H 4.943214 2.859524 3.755229 6.230414 5.512342 43 H 4.933971 5.326174 7.128821 5.814204 3.485580 44 H 6.436500 4.442904 4.781825 7.211747 7.010091 45 H 6.334672 6.778301 8.536353 6.903495 4.844100 46 H 4.532830 5.264355 6.169652 4.508785 3.696784 47 H 8.270932 8.662822 10.352201 8.616748 6.853837 48 H 7.006267 7.558052 8.525046 6.865010 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615372 6.742379 0.000000 19 C 1.380260 2.780153 7.969876 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407097 4.184572 6.827446 4.135666 4.806568 22 C 6.628387 7.217779 1.368491 7.981922 8.490685 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882774 7.712201 1.466539 9.226662 9.080719 25 C 4.524158 4.141751 7.339670 5.119424 4.773079 26 C 9.087949 9.062169 2.503222 10.448883 10.429415 27 C 8.080623 7.490831 2.473507 9.369342 8.856319 28 C 10.278255 10.049337 3.768726 11.629363 11.426800 29 C 9.395727 8.652401 3.749720 10.665853 10.004944 30 C 10.421189 9.870815 4.258879 11.732910 11.239282 31 C 11.763423 11.084573 5.685850 13.059128 12.440959 32 H 2.761758 3.825389 4.306044 3.978372 4.790943 33 H 4.117380 4.453923 3.620405 5.440110 5.704634 34 H 2.948043 4.201842 4.640105 4.234937 5.203982 35 H 4.565087 3.785433 4.040206 5.581743 4.945736 36 H 3.392017 2.932279 5.317087 4.167087 3.785124 37 H 4.566458 4.565660 4.302528 5.519611 5.515047 38 H 3.951714 2.849643 4.889358 4.998427 4.158085 39 H 3.342594 1.079652 6.516061 3.859753 2.143161 40 H 2.146629 3.858968 8.634299 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347050 4.695033 7.056104 4.011880 5.209887 43 H 7.540483 8.249443 2.209884 8.885546 9.510645 44 H 5.392275 4.655804 8.078526 5.858979 5.169126 45 H 9.207786 9.451639 2.733431 10.575117 10.796480 46 H 7.322548 6.538671 2.658012 8.563322 7.889389 47 H 11.205109 11.073950 4.641720 12.566688 12.451502 48 H 9.735479 8.736751 4.614400 10.947513 10.051571 21 22 23 24 25 21 C 0.000000 22 C 6.789142 0.000000 23 C 4.762087 8.798595 0.000000 24 C 7.882249 2.532677 9.735017 0.000000 25 C 2.086167 7.653695 5.206246 8.108713 0.000000 26 C 8.907670 3.020789 11.032395 1.398810 9.207543 27 C 8.111575 3.764153 9.684039 1.398536 7.999646 28 C 9.985975 4.400316 12.127093 2.417286 10.082409 29 C 9.280408 4.943583 10.909307 2.417778 8.988261 30 C 10.159305 5.203887 12.076011 2.792551 9.986389 31 C 11.412353 6.607491 13.340256 4.219542 11.096557 32 H 4.768275 4.222755 4.825180 5.677404 5.909050 33 H 3.240022 3.777739 6.089207 4.646097 3.879407 34 H 2.643094 4.398647 5.188976 5.923340 4.126216 35 H 6.313815 4.842000 5.709846 4.819750 6.491894 36 H 5.974132 5.788546 4.302589 6.341003 6.424101 37 H 6.864548 4.693791 5.912118 5.331228 7.509906 38 H 3.744702 5.587973 5.046307 5.588225 3.223233 39 H 4.671387 7.182128 3.363702 7.315516 4.221506 40 H 4.585871 8.498542 2.156134 9.954786 5.815724 41 H 5.639044 9.353116 2.136565 9.739184 5.283294 42 H 1.077135 6.816072 4.893420 8.224510 3.142609 43 H 7.505039 1.076257 9.765653 2.938771 8.437272 44 H 3.126886 8.501768 5.732307 8.719294 1.077002 45 H 9.007664 2.723251 11.278546 2.156183 9.526592 46 H 7.524691 4.024162 8.780435 2.138874 7.309496 47 H 10.823543 5.059512 13.114782 3.397059 10.978016 48 H 9.645399 5.881636 11.057976 3.397750 9.138395 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426992 32 H 6.799709 6.115554 8.060043 7.489735 8.366106 33 H 5.697488 4.984152 6.802449 6.215339 7.030241 34 H 6.919448 6.431250 8.153826 7.742854 8.521836 35 H 6.168271 4.571769 7.093156 5.752109 6.919107 36 H 7.648421 6.265808 8.688129 7.493875 8.624602 37 H 6.513112 5.466338 7.587185 6.705859 7.675086 38 H 6.888421 5.279170 7.749990 6.355889 7.521741 39 H 8.694026 6.916218 9.573254 7.985607 9.262339 40 H 11.120175 10.203276 12.349190 11.527141 12.540363 41 H 11.113080 9.382166 12.035767 10.451012 11.738711 42 H 9.184621 8.609322 10.342394 9.833670 10.642321 43 H 2.912380 4.307192 4.245361 5.305697 5.284010 44 H 9.820993 8.469953 10.594111 9.350011 10.381500 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347460 3.321925 0.000000 34 H 9.890995 2.564458 1.773120 0.000000 35 H 8.154581 3.051489 4.236479 4.682867 0.000000 36 H 9.893352 2.504636 4.716480 4.516010 1.771004 37 H 8.972733 2.479604 4.892107 4.822746 1.768408 38 H 8.692943 4.021731 2.539353 3.480363 3.449257 39 H 10.407876 4.271547 4.487454 4.651990 3.446744 40 H 13.893081 4.515337 6.118427 4.701978 6.465962 41 H 12.875879 5.759320 6.552773 6.205846 5.491405 42 H 11.941699 4.685877 3.632961 2.541508 6.705522 43 H 6.617418 5.156685 4.593955 5.158963 5.900076 44 H 11.403795 6.843410 4.766232 5.174157 7.101232 45 H 4.570839 6.836193 5.865031 6.895704 6.652792 46 H 4.586158 5.541061 4.535015 5.966389 3.686368 47 H 2.666694 8.938641 7.669731 8.971547 8.119382 48 H 2.667235 8.011642 6.728009 8.300488 5.950344 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930620 4.789796 0.000000 39 H 3.049355 4.601054 2.388799 0.000000 40 H 4.991451 6.190286 5.969482 4.938538 0.000000 41 H 4.431852 6.197467 4.713957 2.494737 4.285381 42 H 6.209043 6.989444 4.556521 5.338171 4.226651 43 H 6.830716 5.667190 6.562997 8.233762 9.336179 44 H 7.100966 8.264487 3.740770 4.579032 6.583838 45 H 7.983038 6.760871 7.384986 9.195112 11.159212 46 H 5.409479 4.816072 4.413034 5.909736 9.447330 47 H 9.682694 8.515724 8.761880 10.623754 13.249892 48 H 7.714773 7.085867 6.473787 7.966047 11.864715 41 42 43 44 45 41 H 0.000000 42 H 6.128426 0.000000 43 H 10.391949 7.462621 0.000000 44 H 5.479774 4.155134 9.288924 0.000000 45 H 11.553201 9.164779 2.250783 10.217479 0.000000 46 H 8.368606 8.082469 4.773566 7.752351 4.281213 47 H 13.082171 11.135000 4.694802 11.497455 2.449592 48 H 10.391737 10.284658 6.323477 9.390863 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897531 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1207194294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0808968455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 8. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1456 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1298 383. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 4 cycles NFock= 4 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 0.000000679 -0.000003419 -0.000002083 2 9 0.000000394 -0.000003619 -0.000000971 3 9 0.000000237 -0.000000244 -0.000000778 4 8 -0.000000175 0.000001394 0.000000643 5 7 -0.000000774 -0.000001953 0.000002958 6 7 0.000000327 0.000000243 -0.000001434 7 7 -0.000000943 -0.000000262 0.000004044 8 7 -0.000001150 -0.000002451 0.000005143 9 7 -0.000000388 0.000005320 0.000000726 10 6 0.000000082 -0.000000336 -0.000000060 11 6 0.000000478 -0.000000663 -0.000001978 12 6 -0.000000194 -0.000001890 0.000001364 13 6 0.000000071 -0.000000309 -0.000000219 14 6 0.000000768 0.000001014 -0.000003258 15 6 0.000000457 -0.000001083 -0.000001772 16 6 0.000000178 -0.000001924 -0.000000690 17 6 -0.000000047 0.000001311 0.000000014 18 6 0.000000318 -0.000000650 -0.000001329 19 6 0.000000341 -0.000001968 -0.000000907 20 6 -0.000000043 0.000001387 -0.000000152 21 6 -0.000000695 -0.000003038 0.000003795 22 6 0.000000473 -0.000002442 -0.000001575 23 6 0.000000128 -0.000000287 -0.000000598 24 6 0.000000205 0.000000680 -0.000000898 25 6 -0.000001289 -0.000000593 0.000005290 26 6 0.000000249 -0.000000038 -0.000000898 27 6 0.000000002 0.000002605 -0.000000435 28 6 0.000000091 0.000001213 -0.000000549 29 6 -0.000000110 0.000003766 0.000000013 30 6 -0.000000087 0.000003087 -0.000000046 31 6 -0.000000366 0.000004320 0.000000434 32 1 0.000000673 -0.000001919 -0.000002537 33 1 -0.000000341 -0.000001681 0.000001751 34 1 -0.000000070 -0.000003357 0.000000725 35 1 0.000000560 0.000002278 -0.000002696 36 1 0.000000775 0.000001341 -0.000003379 37 1 0.000001090 0.000000739 -0.000004625 38 1 -0.000000573 0.000001474 0.000001910 39 1 -0.000000195 0.000002637 0.000000371 40 1 0.000000437 -0.000003266 -0.000001263 41 1 -0.000000118 0.000002699 0.000000039 42 1 -0.000000569 -0.000004503 0.000003056 43 1 0.000000537 -0.000003439 -0.000001655 44 1 -0.000001553 0.000000364 0.000006351 45 1 0.000000369 -0.000001489 -0.000001253 46 1 -0.000000028 0.000003066 -0.000000411 47 1 0.000000088 0.000000648 -0.000000515 48 1 -0.000000299 0.000005238 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006351 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000017 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= 1.36D-11 DEPred=-1.14D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-4.92644713D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 -0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 -0.00000 0.00000 -0.00000 -0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 -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 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.129739D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573150 2.602392 2 9 0 -3.555969 -0.942277 1.735039 3 9 0 -6.925336 -0.954862 -1.503816 4 8 0 -0.782272 0.312693 -1.216027 5 7 0 -2.180290 1.986193 0.808054 6 7 0 1.562388 -1.045274 0.237840 7 7 0 -1.971448 2.726874 -0.301217 8 7 0 -3.793191 3.458423 0.801942 9 7 0 8.655587 0.780383 -1.744307 10 6 0 -1.502350 -0.185897 -0.116564 11 6 0 -0.864620 -1.548204 0.272390 12 6 0 -1.373808 0.812792 1.053184 13 6 0 -2.968284 -0.396082 -0.486351 14 6 0 -0.773467 -2.475643 -0.936043 15 6 0 0.490713 -1.367159 0.889010 16 6 0 -3.929219 -0.766706 0.446876 17 6 0 -3.407847 -0.222468 -1.795840 18 6 0 2.654877 -0.936536 1.066529 19 6 0 -5.260993 -0.960870 0.140616 20 6 0 -4.735422 -0.407287 -2.156525 21 6 0 -3.275430 2.425733 1.441474 22 6 0 2.395062 -1.185961 2.386776 23 6 0 -5.638975 -0.773572 -1.176854 24 6 0 3.951082 -0.572953 0.484810 25 6 0 -2.963690 3.596884 -0.256558 26 6 0 5.120253 -0.544661 1.252211 27 6 0 4.025849 -0.245123 -0.872703 28 6 0 6.330431 -0.196253 0.684973 29 6 0 5.231518 0.103984 -1.451137 30 6 0 6.392606 0.130796 -0.673654 31 6 0 7.641075 0.489361 -1.264467 32 1 0 -1.520553 -1.988214 1.024419 33 1 0 -0.330060 1.111112 1.134388 34 1 0 -1.696963 0.379131 1.994468 35 1 0 -0.096415 -2.052493 -1.673597 36 1 0 -1.753599 -2.609435 -1.390737 37 1 0 -0.395695 -3.450297 -0.632519 38 1 0 -1.018352 1.250873 -1.305910 39 1 0 -2.679190 0.058518 -2.541329 40 1 0 -5.972366 -1.243665 0.900831 41 1 0 -5.069642 -0.271736 -3.174085 42 1 0 -3.644187 1.973890 2.347056 43 1 0 3.069485 -1.163950 3.225226 44 1 0 -3.084431 4.355393 -1.011554 45 1 0 5.089821 -0.802463 2.301323 46 1 0 3.122196 -0.267673 -1.463147 47 1 0 7.229049 -0.178164 1.284239 48 1 0 5.281163 0.356812 -2.500341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720035 4.673647 0.000000 4 O 4.523457 4.239945 6.279073 0.000000 5 N 4.942803 3.365669 6.042351 2.975224 0.000000 6 N 2.557727 5.333834 8.665045 3.074936 4.850007 7 N 5.855483 4.485500 6.288277 2.842409 1.350076 8 N 7.009342 4.504787 5.882511 4.799317 2.183792 9 N 9.330047 12.813879 15.679097 9.464196 11.197534 10 C 3.789006 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122475 6.343442 2.384345 3.809185 12 C 3.545637 2.882190 6.362572 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823411 14 C 3.953882 4.150687 6.362440 2.802371 4.992895 15 C 1.743993 4.155950 7.803422 2.978854 4.287864 16 C 5.207841 1.352592 3.580129 3.719357 3.281410 17 C 6.196305 3.606545 3.604776 2.741573 3.628408 18 C 2.534032 6.246723 9.919048 4.310989 5.655793 19 C 6.517455 2.334446 2.339707 4.849885 4.315250 20 C 7.349437 4.101414 2.349807 4.126779 4.587611 21 C 5.786415 3.392400 5.781433 4.212255 1.339309 22 C 1.710950 5.991570 10.102472 5.032057 5.786948 23 C 7.459578 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619402 11.063316 5.107039 6.651874 25 C 6.974148 4.992118 6.161873 4.057718 2.083613 26 C 4.695259 8.698739 12.363664 6.455003 7.739537 27 C 4.961884 8.048000 10.992292 4.852531 6.805871 28 C 6.066075 9.969960 13.456659 7.379930 8.786956 29 C 6.276553 9.405653 12.202993 6.022002 7.973805 30 C 6.749782 10.292105 13.387883 7.197647 8.895645 31 C 8.172932 11.679915 14.639789 8.425339 10.148648 32 H 2.789930 2.396223 6.055698 3.295273 4.034597 33 H 3.242020 3.870875 7.397705 2.523176 2.072585 34 H 3.183076 2.295501 6.430662 3.338914 2.055196 35 H 4.383792 4.981956 6.918655 2.504770 5.178041 36 H 4.821774 3.974723 5.431139 3.084288 5.112391 37 H 3.909454 4.677908 7.044329 3.827534 5.900462 38 H 5.133278 4.527336 6.308478 0.971594 2.521832 39 H 6.389694 4.478577 4.486996 2.327945 3.896562 40 H 6.934938 2.574046 2.602669 5.817251 4.982011 41 H 8.297133 5.180765 2.588447 4.749430 5.413319 42 H 5.647102 2.981003 5.845746 4.862683 2.124070 43 H 2.443399 6.794588 11.059114 6.061454 6.582268 44 H 7.928030 5.985936 6.572190 4.656734 3.121146 45 H 4.425354 8.665444 12.604219 6.935186 7.928491 46 H 4.888333 7.435144 10.071087 3.955093 6.193111 47 H 6.764522 10.821446 14.447253 8.406755 9.666791 48 H 7.096623 9.885392 12.317150 6.198117 8.323079 6 7 8 9 10 6 N 0.000000 7 N 5.196891 0.000000 8 N 7.020236 2.251859 0.000000 9 N 7.587846 10.899780 12.985659 0.000000 10 C 3.202615 2.956076 4.401440 10.332808 0.000000 11 C 2.478809 4.453132 5.824368 10.006184 1.553662 12 C 3.569095 2.419770 3.593870 10.412289 1.543442 13 C 4.633885 3.283414 4.146972 11.750783 1.526396 14 C 2.979961 5.376276 6.881312 10.008099 2.538849 15 C 1.294650 4.923411 6.453344 8.843724 2.525640 16 C 5.502639 4.074016 4.242203 12.867482 2.558221 17 C 5.432871 3.604963 4.521716 12.105156 2.540123 18 C 1.375531 6.057573 7.807897 6.845226 4.386993 19 C 6.824595 4.961429 4.703397 14.151188 3.846314 20 C 6.767749 4.572164 4.958229 13.449893 3.829258 21 C 6.074628 2.197278 1.320427 12.458152 3.520214 22 C 2.308910 6.449960 7.897877 7.754130 4.738845 23 C 7.344031 5.144960 5.023179 14.389971 4.310597 24 C 2.447436 6.825178 8.736493 5.378926 5.500125 25 C 6.502265 1.320401 1.351911 12.047974 4.057653 26 C 3.733360 7.962933 9.781457 4.820109 6.772084 27 C 2.818189 6.717658 8.812381 4.821393 5.579985 28 C 4.863641 8.856548 10.763738 3.501652 7.873692 29 C 4.199519 7.751425 9.888073 3.502529 6.870960 30 C 5.054203 8.765599 10.816697 2.586377 7.920920 31 C 6.446897 9.916396 11.992823 1.159385 9.239906 32 H 3.318488 4.918604 5.905949 10.903430 2.133194 33 H 3.005854 2.714001 4.196863 9.441299 2.149738 34 H 3.967119 3.295058 3.911308 11.014296 2.193988 35 H 2.723913 5.314275 7.082699 9.199333 2.808057 36 H 4.011811 5.450752 6.766585 10.952946 2.749578 37 H 3.221141 6.383588 7.831415 10.052882 3.485283 38 H 3.783606 2.023951 4.125051 9.695290 1.926942 39 H 5.189712 3.555154 4.896714 11.385671 2.706321 40 H 7.566467 5.763458 5.183456 15.002351 4.704786 41 H 7.498227 5.181104 5.599303 13.839549 4.699082 42 H 6.377505 3.221550 2.147886 13.017225 3.914278 43 H 3.348119 7.279101 8.621772 7.725363 5.746809 44 H 7.233334 2.096517 2.143750 12.294130 4.891554 45 H 4.093863 8.312097 9.965500 5.620250 7.048620 46 H 2.435369 6.021844 8.175389 5.638784 4.817301 47 H 5.827339 9.777630 11.616675 3.482228 8.843055 48 H 4.826259 7.940636 10.142433 3.483926 7.210615 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889889 3.056799 0.000000 15 C 1.499975 2.873252 3.846982 2.481472 0.000000 16 C 3.167484 3.064726 1.389845 3.845998 4.482390 17 C 3.535980 3.650481 1.392163 3.571555 4.870061 18 C 3.659461 4.392110 5.858624 4.258249 2.213720 19 C 4.437390 4.369081 2.443070 4.857121 5.814404 20 C 4.710036 4.805338 2.431539 4.633009 6.124470 21 C 4.792801 2.523592 3.431252 5.994655 5.373554 22 C 3.902226 4.469659 6.135491 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160252 6.495630 24 C 4.918050 5.531526 6.989425 5.287760 3.573275 25 C 5.581919 3.463282 3.999575 6.491099 6.155238 26 C 6.147020 6.637403 8.274607 6.576708 4.716043 27 C 5.189021 5.829624 7.006422 5.292699 4.106066 28 C 7.332582 7.778756 9.374329 7.634702 5.959443 29 C 6.546997 7.099603 8.271495 6.555886 5.487785 30 C 7.508752 7.985253 9.377577 7.629873 6.286344 31 C 8.880340 9.313658 10.674642 8.927689 7.694921 32 H 1.090598 2.804994 2.629303 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165105 2.622157 34 H 2.715321 1.085590 2.893385 4.194099 3.009566 35 H 2.152047 4.156551 3.521489 1.086941 2.716864 36 H 2.163905 4.222396 2.681847 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425610 2.680740 3.752824 3.734841 39 H 3.713655 3.897880 2.124422 3.553969 4.883447 40 H 5.155265 5.039739 3.415726 5.649817 6.464270 41 H 5.584780 5.718845 3.413953 5.321951 6.973251 42 H 4.943216 2.859524 3.755237 6.230419 5.512341 43 H 4.933971 5.326173 7.128820 5.814204 3.485580 44 H 6.436500 4.442904 4.781824 7.211748 7.010092 45 H 6.334672 6.778304 8.536354 6.903493 4.844100 46 H 4.532830 5.264349 6.169649 4.508787 3.696784 47 H 8.270932 8.662824 10.352201 8.616746 6.853837 48 H 7.006266 7.558048 8.525044 6.865011 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615371 6.742379 0.000000 19 C 1.380260 2.780153 7.969876 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407100 4.184580 6.827443 4.135671 4.806576 22 C 6.628387 7.217779 1.368491 7.981922 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882773 7.712200 1.466539 9.226661 9.080718 25 C 4.524156 4.141753 7.339671 5.119421 4.773080 26 C 9.087949 9.062170 2.503222 10.448883 10.429415 27 C 8.080621 7.490829 2.473507 9.369341 8.856318 28 C 10.278255 10.049337 3.768726 11.629363 11.426800 29 C 9.395725 8.652400 3.749720 10.665852 10.004943 30 C 10.421188 9.870814 4.258879 11.732909 11.239282 31 C 11.763422 11.084572 5.685850 13.059127 12.440958 32 H 2.761758 3.825388 4.306044 3.978372 4.790942 33 H 4.117379 4.453924 3.620403 5.440110 5.704635 34 H 2.948042 4.201842 4.640104 4.234936 5.203982 35 H 4.565089 3.785434 4.040205 5.581745 4.945737 36 H 3.392019 2.932278 5.317087 4.167088 3.785123 37 H 4.566458 4.565660 4.302529 5.519611 5.515047 38 H 3.951711 2.849640 4.889360 4.998424 4.158082 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634299 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347058 4.695043 7.056100 4.011890 5.209898 43 H 7.540483 8.249443 2.209884 8.885546 9.510645 44 H 5.392271 4.655805 8.078527 5.858974 5.169125 45 H 9.207787 9.451640 2.733431 10.575118 10.796480 46 H 7.322545 6.538669 2.658011 8.563319 7.889387 47 H 11.205110 11.073951 4.641720 12.566688 12.451503 48 H 9.735477 8.736749 4.614400 10.947511 10.051569 21 22 23 24 25 21 C 0.000000 22 C 6.789139 0.000000 23 C 4.762094 8.798594 0.000000 24 C 7.882246 2.532677 9.735017 0.000000 25 C 2.086167 7.653695 5.206244 8.108714 0.000000 26 C 8.907669 3.020790 11.032395 1.398810 9.207548 27 C 8.111570 3.764153 9.684037 1.398536 7.999645 28 C 9.985974 4.400317 12.127092 2.417286 10.082414 29 C 9.280404 4.943583 10.909306 2.417778 8.988260 30 C 10.159303 5.203887 12.076010 2.792551 9.986392 31 C 11.412351 6.607491 13.340255 4.219542 11.096559 32 H 4.768276 4.222755 4.825179 5.677405 5.909050 33 H 3.240021 3.777739 6.089207 4.646096 3.879407 34 H 2.643093 4.398645 5.188975 5.923338 4.126215 35 H 6.313819 4.841999 5.709848 4.819749 6.491897 36 H 5.974136 5.788546 4.302590 6.341003 6.424101 37 H 6.864550 4.693792 5.912118 5.331229 7.509907 38 H 3.744705 5.587976 5.046304 5.588228 3.223236 39 H 4.671395 7.182128 3.363702 7.315515 4.221510 40 H 4.585874 8.498542 2.156133 9.954785 5.815720 41 H 5.639053 9.353116 2.136565 9.739183 5.283296 42 H 1.077135 6.816066 4.893431 8.224505 3.142609 43 H 7.505034 1.076257 9.765652 2.938771 8.437272 44 H 3.126886 8.501769 5.732304 8.719296 1.077002 45 H 9.007665 2.723252 11.278547 2.156183 9.526598 46 H 7.524685 4.024162 8.780433 2.138874 7.309492 47 H 10.823543 5.059513 13.114782 3.397059 10.978022 48 H 9.645394 5.881636 11.057974 3.397750 9.138393 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799709 6.115554 8.060043 7.489735 8.366106 33 H 5.697490 4.984148 6.802450 6.215336 7.030240 34 H 6.919449 6.431247 8.153827 7.742851 8.521835 35 H 6.168269 4.571769 7.093154 5.752108 6.919106 36 H 7.648419 6.265808 8.688128 7.493874 8.624600 37 H 6.513111 5.466341 7.587184 6.705862 7.675086 38 H 6.888425 5.279170 7.749994 6.355889 7.521743 39 H 8.694026 6.916216 9.573254 7.985605 9.262338 40 H 11.120175 10.203275 12.349190 11.527139 12.540362 41 H 11.113080 9.382165 12.035767 10.451010 11.738710 42 H 9.184618 8.609316 10.342391 9.833665 10.642316 43 H 2.912380 4.307192 4.245362 5.305697 5.284011 44 H 9.820998 8.469953 10.594117 9.350012 10.381504 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762827 0.000000 33 H 8.347460 3.321925 0.000000 34 H 9.890994 2.564456 1.773120 0.000000 35 H 8.154579 3.051489 4.236480 4.682867 0.000000 36 H 9.893351 2.504636 4.716480 4.516010 1.771004 37 H 8.972733 2.479603 4.892108 4.822745 1.768408 38 H 8.692945 4.021730 2.539357 3.480364 3.449258 39 H 10.407875 4.271546 4.487455 4.651990 3.446745 40 H 13.893080 4.515337 6.118426 4.701977 6.465963 41 H 12.875878 5.759319 6.552773 6.205846 5.491407 42 H 11.941694 4.685879 3.632958 2.541507 6.705527 43 H 6.617418 5.156686 4.593955 5.158962 5.900076 44 H 11.403799 6.843409 4.766234 5.174156 7.101235 45 H 4.570839 6.836193 5.865034 6.895706 6.652790 46 H 4.586158 5.541061 4.535009 5.966384 3.686370 47 H 2.666694 8.938641 7.669734 8.971548 8.119379 48 H 2.667234 8.011642 6.728005 8.300484 5.950344 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930618 4.789797 0.000000 39 H 3.049353 4.601053 2.388796 0.000000 40 H 4.991453 6.190286 5.969479 4.938538 0.000000 41 H 4.431851 6.197466 4.713954 2.494737 4.285381 42 H 6.209049 6.989447 4.556525 5.338180 4.226660 43 H 6.830716 5.667191 6.563000 8.233762 9.336179 44 H 7.100966 8.264488 3.740772 4.579035 6.583832 45 H 7.983036 6.760869 7.384992 9.195113 11.159213 46 H 5.409480 4.816077 4.413031 5.909734 9.447328 47 H 9.682692 8.515723 8.761886 10.623755 13.249892 48 H 7.714773 7.085870 6.473786 7.966045 11.864713 41 42 43 44 45 41 H 0.000000 42 H 6.128438 0.000000 43 H 10.391949 7.462614 0.000000 44 H 5.479774 4.155134 9.288925 0.000000 45 H 11.553201 9.164777 2.250784 10.217486 0.000000 46 H 8.368604 8.082462 4.773566 7.752348 4.281213 47 H 13.082171 11.134998 4.694803 11.497463 2.449592 48 H 10.391735 10.284652 6.323477 9.390862 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897530 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1207155944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0808930136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 A.U. after 2 cycles NFock= 2 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 0.000000679 -0.000003354 -0.000002067 2 9 0.000000384 -0.000003604 -0.000000945 3 9 0.000000230 -0.000000248 -0.000000792 4 8 -0.000000189 0.000001405 0.000000620 5 7 -0.000000739 -0.000001917 0.000003196 6 7 0.000000366 0.000000175 -0.000001465 7 7 -0.000000861 -0.000000256 0.000003943 8 7 -0.000001104 -0.000002506 0.000005205 9 7 -0.000000415 0.000005345 0.000000748 10 6 0.000000035 -0.000000360 -0.000000036 11 6 0.000000471 -0.000000694 -0.000002004 12 6 -0.000000240 -0.000001930 0.000001338 13 6 0.000000098 -0.000000323 -0.000000175 14 6 0.000000753 0.000001032 -0.000003231 15 6 0.000000461 -0.000001059 -0.000001740 16 6 0.000000155 -0.000001981 -0.000000743 17 6 -0.000000068 0.000001351 -0.000000016 18 6 0.000000307 -0.000000565 -0.000001274 19 6 0.000000331 -0.000001957 -0.000000915 20 6 -0.000000052 0.000001387 -0.000000158 21 6 -0.000000793 -0.000003028 0.000003610 22 6 0.000000477 -0.000002552 -0.000001621 23 6 0.000000149 -0.000000278 -0.000000562 24 6 0.000000189 0.000000659 -0.000000906 25 6 -0.000001382 -0.000000541 0.000005328 26 6 0.000000238 -0.000000020 -0.000000866 27 6 -0.000000010 0.000002564 -0.000000465 28 6 0.000000101 0.000001187 -0.000000501 29 6 -0.000000156 0.000003772 -0.000000017 30 6 -0.000000132 0.000003086 -0.000000022 31 6 -0.000000227 0.000004322 0.000000357 32 1 0.000000696 -0.000001924 -0.000002537 33 1 -0.000000335 -0.000001678 0.000001701 34 1 -0.000000038 -0.000003355 0.000000755 35 1 0.000000571 0.000002290 -0.000002711 36 1 0.000000768 0.000001338 -0.000003382 37 1 0.000001091 0.000000745 -0.000004625 38 1 -0.000000538 0.000001478 0.000001941 39 1 -0.000000192 0.000002620 0.000000364 40 1 0.000000449 -0.000003263 -0.000001259 41 1 -0.000000119 0.000002695 0.000000039 42 1 -0.000000538 -0.000004479 0.000003028 43 1 0.000000542 -0.000003444 -0.000001656 44 1 -0.000001545 0.000000355 0.000006351 45 1 0.000000358 -0.000001476 -0.000001256 46 1 -0.000000020 0.000003080 -0.000000403 47 1 0.000000092 0.000000660 -0.000000508 48 1 -0.000000300 0.000005247 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006351 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000019 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -1.27D-11 DEPred=-1.13D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-3.42957427D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 -0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 -0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 0.00000 0.00000 0.00000 0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 -0.00000 0.00000 -0.00000 -0.00000 2.19092 R16 2.93600 0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 0.00000 0.00000 0.00000 0.00000 2.83454 R21 2.06093 -0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 -0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 0.00000 0.00000 0.00000 0.00000 2.58607 R33 2.77136 0.00000 0.00000 0.00000 0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 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2.09281 0.00000 0.00000 -0.00000 -0.00000 2.09281 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 -0.00000 0.00000 -0.00000 -0.00000 1.79000 A8 1.79131 0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 -0.00000 -0.00000 1.87188 A10 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A11 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A12 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A14 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A15 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 -0.00000 0.00000 -0.00000 -0.00000 1.94762 A17 1.85409 -0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A20 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A21 1.92884 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 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=-9.697274D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742505 -1.573150 2.602391 2 9 0 -3.555969 -0.942280 1.735038 3 9 0 -6.925336 -0.954860 -1.503818 4 8 0 -0.782272 0.312695 -1.216025 5 7 0 -2.180290 1.986192 0.808057 6 7 0 1.562388 -1.045276 0.237839 7 7 0 -1.971445 2.726877 -0.301211 8 7 0 -3.793194 3.458419 0.801942 9 7 0 8.655588 0.780381 -1.744308 10 6 0 -1.502350 -0.185896 -0.116563 11 6 0 -0.864620 -1.548204 0.272389 12 6 0 -1.373808 0.812791 1.053186 13 6 0 -2.968284 -0.396081 -0.486351 14 6 0 -0.773467 -2.475642 -0.936045 15 6 0 0.490713 -1.367159 0.889009 16 6 0 -3.929219 -0.766707 0.446875 17 6 0 -3.407847 -0.222465 -1.795839 18 6 0 2.654878 -0.936536 1.066528 19 6 0 -5.260993 -0.960871 0.140615 20 6 0 -4.735422 -0.407283 -2.156525 21 6 0 -3.275434 2.425729 1.441474 22 6 0 2.395062 -1.185961 2.386775 23 6 0 -5.638975 -0.773570 -1.176855 24 6 0 3.951082 -0.572954 0.484808 25 6 0 -2.963689 3.596886 -0.256554 26 6 0 5.120252 -0.544649 1.252213 27 6 0 4.025852 -0.245136 -0.872707 28 6 0 6.330429 -0.196241 0.684975 29 6 0 5.231521 0.103970 -1.451141 30 6 0 6.392607 0.130794 -0.673655 31 6 0 7.641076 0.489360 -1.264468 32 1 0 -1.520552 -1.988214 1.024417 33 1 0 -0.330061 1.111111 1.134391 34 1 0 -1.696963 0.379129 1.994469 35 1 0 -0.096415 -2.052490 -1.673598 36 1 0 -1.753599 -2.609433 -1.390739 37 1 0 -0.395695 -3.450296 -0.632522 38 1 0 -1.018351 1.250875 -1.305906 39 1 0 -2.679190 0.058523 -2.541328 40 1 0 -5.972366 -1.243668 0.900829 41 1 0 -5.069642 -0.271730 -3.174084 42 1 0 -3.644194 1.973883 2.347053 43 1 0 3.069485 -1.163951 3.225225 44 1 0 -3.084428 4.355396 -1.011548 45 1 0 5.089818 -0.802440 2.301328 46 1 0 3.122200 -0.267696 -1.463153 47 1 0 7.229045 -0.178143 1.284243 48 1 0 5.281167 0.356789 -2.500347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430257 0.000000 3 F 8.720036 4.673647 0.000000 4 O 4.523456 4.239945 6.279073 0.000000 5 N 4.942801 3.365670 6.042352 2.975224 0.000000 6 N 2.557727 5.333835 8.665045 3.074936 4.850009 7 N 5.855481 4.485503 6.288282 2.842410 1.350076 8 N 7.009341 4.504787 5.882506 4.799315 2.183792 9 N 9.330047 12.813881 15.679097 9.464196 11.197536 10 C 3.789005 2.866687 5.650183 1.405675 2.456114 11 C 2.830615 3.122475 6.343442 2.384345 3.809185 12 C 3.545636 2.882191 6.362572 2.397776 1.444774 13 C 4.969485 2.361838 4.123801 2.411107 2.823411 14 C 3.953883 4.150686 6.362440 2.802372 4.992895 15 C 1.743993 4.155951 7.803422 2.978853 4.287864 16 C 5.207841 1.352592 3.580129 3.719357 3.281411 17 C 6.196305 3.606545 3.604776 2.741573 3.628407 18 C 2.534033 6.246724 9.919048 4.310989 5.655794 19 C 6.517455 2.334446 2.339707 4.849885 4.315251 20 C 7.349437 4.101414 2.349807 4.126779 4.587611 21 C 5.786414 3.392398 5.781428 4.212253 1.339309 22 C 1.710950 5.991570 10.102472 5.032056 5.786947 23 C 7.459578 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619402 11.063316 5.107039 6.651875 25 C 6.974146 4.992120 6.161875 4.057718 2.083613 26 C 4.695259 8.698738 12.363663 6.455000 7.739531 27 C 4.961884 8.048003 10.992294 4.852535 6.805880 28 C 6.066075 9.969959 13.456658 7.379928 8.786952 29 C 6.276553 9.405656 12.202995 6.022006 7.973813 30 C 6.749782 10.292106 13.387883 7.197648 8.895647 31 C 8.172933 11.679916 14.639789 8.425339 10.148651 32 H 2.789930 2.396222 6.055698 3.295273 4.034597 33 H 3.242018 3.870876 7.397705 2.523176 2.072585 34 H 3.183075 2.295502 6.430662 3.338914 2.055196 35 H 4.383793 4.981955 6.918655 2.504770 5.178041 36 H 4.821774 3.974722 5.431138 3.084288 5.112391 37 H 3.909455 4.677907 7.044329 3.827534 5.900462 38 H 5.133276 4.527337 6.308479 0.971594 2.521832 39 H 6.389694 4.478577 4.486996 2.327945 3.896561 40 H 6.934938 2.574046 2.602669 5.817252 4.982012 41 H 8.297133 5.180765 2.588447 4.749431 5.413319 42 H 5.647102 2.980999 5.845736 4.862681 2.124069 43 H 2.443399 6.794589 11.059114 6.061453 6.582267 44 H 7.928028 5.985939 6.572194 4.656734 3.121146 45 H 4.425354 8.665441 12.604217 6.935181 7.928480 46 H 4.888334 7.435149 10.071089 3.955102 6.193126 47 H 6.764522 10.821444 14.447252 8.406751 9.666783 48 H 7.096623 9.885396 12.317152 6.198123 8.323091 6 7 8 9 10 6 N 0.000000 7 N 5.196892 0.000000 8 N 7.020237 2.251859 0.000000 9 N 7.587847 10.899780 12.985663 0.000000 10 C 3.202616 2.956077 4.401438 10.332809 0.000000 11 C 2.478809 4.453133 5.824367 10.006184 1.553662 12 C 3.569096 2.419770 3.593870 10.412291 1.543442 13 C 4.633885 3.283417 4.146968 11.750784 1.526396 14 C 2.979961 5.376278 6.881310 10.008099 2.538849 15 C 1.294650 4.923411 6.453344 8.843725 2.525640 16 C 5.502639 4.074020 4.242201 12.867483 2.558222 17 C 5.432872 3.604966 4.521711 12.105156 2.540123 18 C 1.375531 6.057571 7.807898 6.845227 4.386993 19 C 6.824596 4.961433 4.703394 14.151188 3.846314 20 C 6.767749 4.572168 4.958223 13.449893 3.829258 21 C 6.074630 2.197278 1.320426 12.458156 3.520212 22 C 2.308910 6.449957 7.897878 7.754130 4.738844 23 C 7.344032 5.144964 5.023175 14.389972 4.310597 24 C 2.447436 6.825176 8.736495 5.378927 5.500125 25 C 6.502266 1.320401 1.351911 12.047975 4.057653 26 C 3.733360 7.962925 9.781452 4.820109 6.772082 27 C 2.818189 6.717666 8.812392 4.821393 5.579989 28 C 4.863642 8.856540 10.763734 3.501652 7.873690 29 C 4.199519 7.751432 9.888083 3.502529 6.870963 30 C 5.054204 8.765599 10.816700 2.586377 7.920920 31 C 6.446897 9.916396 11.992827 1.159385 9.239907 32 H 3.318488 4.918605 5.905947 10.903430 2.133194 33 H 3.005856 2.713999 4.196864 9.441301 2.149738 34 H 3.967121 3.295058 3.911308 11.014299 2.193988 35 H 2.723913 5.314277 7.082697 9.199333 2.808057 36 H 4.011811 5.450755 6.766582 10.952946 2.749578 37 H 3.221140 6.383590 7.831413 10.052882 3.485283 38 H 3.783605 2.023952 4.125049 9.695290 1.926942 39 H 5.189713 3.555156 4.896708 11.385671 2.706321 40 H 7.566468 5.763462 5.183454 15.002352 4.704786 41 H 7.498227 5.181107 5.599297 13.839550 4.699083 42 H 6.377507 3.221550 2.147886 13.017231 3.914275 43 H 3.348119 7.279098 8.621772 7.725363 5.746809 44 H 7.233334 2.096517 2.143750 12.294130 4.891555 45 H 4.093863 8.312082 9.965489 5.620250 7.048616 46 H 2.435368 6.021860 8.175406 5.638784 4.817308 47 H 5.827339 9.777618 11.616667 3.482228 8.843052 48 H 4.826258 7.940649 10.142448 3.483926 7.210620 11 12 13 14 15 11 C 0.000000 12 C 2.538349 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526027 3.889889 3.056799 0.000000 15 C 1.499975 2.873252 3.846982 2.481472 0.000000 16 C 3.167483 3.064727 1.389845 3.845997 4.482390 17 C 3.535980 3.650481 1.392163 3.571555 4.870062 18 C 3.659461 4.392110 5.858624 4.258249 2.213720 19 C 4.437390 4.369081 2.443070 4.857121 5.814404 20 C 4.710036 4.805338 2.431540 4.633009 6.124470 21 C 4.792800 2.523592 3.431248 5.994653 5.373554 22 C 3.902226 4.469659 6.135490 4.769064 2.429543 23 C 5.049240 5.067669 2.784220 5.160252 6.495630 24 C 4.918050 5.531528 6.989425 5.287760 3.573275 25 C 5.581919 3.463282 3.999576 6.491099 6.155238 26 C 6.147021 6.637399 8.274605 6.576711 4.716044 27 C 5.189021 5.829631 7.006425 5.292695 4.106067 28 C 7.332582 7.778753 9.374327 7.634704 5.959443 29 C 6.546997 7.099610 8.271498 6.555883 5.487785 30 C 7.508753 7.985255 9.377577 7.629873 6.286345 31 C 8.880341 9.313660 10.674642 8.927689 7.694921 32 H 1.090598 2.804994 2.629304 2.153865 2.109321 33 H 2.846183 1.088576 3.443639 4.165106 2.622157 34 H 2.715321 1.085590 2.893385 4.194099 3.009567 35 H 2.152047 4.156551 3.521488 1.086941 2.716864 36 H 2.163905 4.222396 2.681847 1.088718 3.431826 37 H 2.157940 4.687454 3.995974 1.088480 2.727679 38 H 3.217063 2.425610 2.680741 3.752825 3.734840 39 H 3.713655 3.897880 2.124422 3.553970 4.883448 40 H 5.155265 5.039739 3.415726 5.649816 6.464270 41 H 5.584781 5.718845 3.413953 5.321951 6.973251 42 H 4.943214 2.859524 3.755231 6.230415 5.512342 43 H 4.933971 5.326173 7.128820 5.814205 3.485580 44 H 6.436501 4.442904 4.781825 7.211749 7.010092 45 H 6.334673 6.778295 8.536351 6.903498 4.844101 46 H 4.532829 5.264362 6.169654 4.508780 3.696784 47 H 8.270932 8.662818 10.352199 8.616750 6.853837 48 H 7.006266 7.558058 8.525048 6.865006 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615371 6.742379 0.000000 19 C 1.380260 2.780153 7.969876 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407097 4.184574 6.827445 4.135666 4.806570 22 C 6.628387 7.217779 1.368491 7.981922 8.490684 23 C 2.357925 2.380082 8.593446 1.383357 1.382146 24 C 7.882774 7.712200 1.466539 9.226662 9.080718 25 C 4.524157 4.141753 7.339670 5.119423 4.773080 26 C 9.087948 9.062168 2.503223 10.448882 10.429414 27 C 8.080624 7.490832 2.473507 9.369343 8.856320 28 C 10.278254 10.049336 3.768727 11.629362 11.426799 29 C 9.395728 8.652402 3.749720 10.665854 10.004944 30 C 10.421189 9.870814 4.258879 11.732909 11.239282 31 C 11.763423 11.084572 5.685851 13.059128 12.440958 32 H 2.761758 3.825389 4.306044 3.978372 4.790942 33 H 4.117380 4.453924 3.620404 5.440110 5.704635 34 H 2.948042 4.201842 4.640104 4.234936 5.203982 35 H 4.565088 3.785435 4.040205 5.581744 4.945737 36 H 3.392017 2.932278 5.317087 4.167087 3.785124 37 H 4.566457 4.565660 4.302529 5.519611 5.515047 38 H 3.951713 2.849642 4.889358 4.998426 4.158084 39 H 3.342594 1.079652 6.516060 3.859753 2.143161 40 H 2.146629 3.858968 8.634299 1.078866 3.402497 41 H 3.828435 2.159525 8.837022 3.390982 1.079585 42 H 3.347051 4.695036 7.056103 4.011881 5.209889 43 H 7.540483 8.249443 2.209884 8.885546 9.510644 44 H 5.392273 4.655806 8.078526 5.858977 5.169126 45 H 9.207784 9.451637 2.733431 10.575116 10.796478 46 H 7.322550 6.538673 2.658012 8.563323 7.889391 47 H 11.205108 11.073949 4.641720 12.566686 12.451501 48 H 9.735480 8.736752 4.614400 10.947514 10.051571 21 22 23 24 25 21 C 0.000000 22 C 6.789140 0.000000 23 C 4.762088 8.798594 0.000000 24 C 7.882248 2.532677 9.735017 0.000000 25 C 2.086167 7.653693 5.206245 8.108714 0.000000 26 C 8.907665 3.020790 11.032394 1.398810 9.207540 27 C 8.111580 3.764153 9.684039 1.398536 7.999654 28 C 9.985972 4.400317 12.127092 2.417286 10.082407 29 C 9.280414 4.943584 10.909307 2.417778 8.988269 30 C 10.159306 5.203887 12.076011 2.792551 9.986392 31 C 11.412355 6.607491 13.340255 4.219542 11.096560 32 H 4.768274 4.222755 4.825180 5.677405 5.909050 33 H 3.240022 3.777738 6.089207 4.646097 3.879407 34 H 2.643094 4.398645 5.188975 5.923340 4.126216 35 H 6.313817 4.841999 5.709847 4.819749 6.491897 36 H 5.974133 5.788547 4.302590 6.341003 6.424102 37 H 6.864548 4.693792 5.912117 5.331229 7.509907 38 H 3.744704 5.587974 5.046305 5.588226 3.223235 39 H 4.671390 7.182128 3.363702 7.315515 4.221509 40 H 4.585871 8.498542 2.156133 9.954786 5.815722 41 H 5.639047 9.353116 2.136565 9.739183 5.283295 42 H 1.077135 6.816069 4.893422 8.224509 3.142609 43 H 7.505036 1.076257 9.765652 2.938771 8.437271 44 H 3.126886 8.501767 5.732306 8.719295 1.077002 45 H 9.007656 2.723251 11.278545 2.156183 9.526584 46 H 7.524701 4.024163 8.780436 2.138874 7.309509 47 H 10.823537 5.059513 13.114780 3.397059 10.978011 48 H 9.645408 5.881636 11.057977 3.397750 9.138408 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782057 0.000000 29 C 2.782303 1.382064 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709826 2.447074 2.447310 1.426991 32 H 6.799710 6.115554 8.060044 7.489734 8.366106 33 H 5.697485 4.984157 6.802446 6.215344 7.030243 34 H 6.919446 6.431253 8.153825 7.742857 8.521837 35 H 6.168271 4.571765 7.093156 5.752105 6.919106 36 H 7.648422 6.265805 8.688130 7.493872 8.624600 37 H 6.513116 5.466335 7.587188 6.705856 7.675086 38 H 6.888419 5.279175 7.749989 6.355894 7.521743 39 H 8.694024 6.916219 9.573253 7.985607 9.262338 40 H 11.120174 10.203277 12.349189 11.527141 12.540363 41 H 11.113079 9.382166 12.035766 10.451012 11.738710 42 H 9.184616 8.609326 10.342391 9.833675 10.642322 43 H 2.912380 4.307193 4.245361 5.305697 5.284011 44 H 9.820989 8.469962 10.594108 9.350020 10.381503 45 H 1.080751 3.393687 2.125839 3.862988 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398825 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347462 3.321925 0.000000 34 H 9.890996 2.564456 1.773120 0.000000 35 H 8.154579 3.051489 4.236480 4.682867 0.000000 36 H 9.893351 2.504636 4.716481 4.516009 1.771004 37 H 8.972733 2.479603 4.892108 4.822745 1.768408 38 H 8.692945 4.021730 2.539355 3.480364 3.449259 39 H 10.407875 4.271547 4.487455 4.651990 3.446746 40 H 13.893081 4.515337 6.118427 4.701977 6.465962 41 H 12.875878 5.759320 6.552773 6.205846 5.491407 42 H 11.941700 4.685876 3.632960 2.541508 6.705524 43 H 6.617419 5.156686 4.593953 5.158961 5.900076 44 H 11.403799 6.843410 4.766233 5.174157 7.101235 45 H 4.570839 6.836194 5.865024 6.895699 6.652794 46 H 4.586158 5.541060 4.535025 5.966395 3.686362 47 H 2.666694 8.938642 7.669727 8.971544 8.119382 48 H 2.667235 8.011641 6.728017 8.300493 5.950339 36 37 38 39 40 36 H 0.000000 37 H 1.768007 0.000000 38 H 3.930619 4.789797 0.000000 39 H 3.049354 4.601054 2.388798 0.000000 40 H 4.991452 6.190285 5.969480 4.938538 0.000000 41 H 4.431852 6.197467 4.713956 2.494737 4.285381 42 H 6.209043 6.989443 4.556523 5.338174 4.226652 43 H 6.830716 5.667191 6.562997 8.233762 9.336179 44 H 7.100967 8.264489 3.740772 4.579035 6.583836 45 H 7.983041 6.760878 7.384982 9.195110 11.159211 46 H 5.409473 4.816065 4.413043 5.909738 9.447332 47 H 9.682696 8.515729 8.761878 10.623752 13.249891 48 H 7.714768 7.085862 6.473794 7.966048 11.864716 41 42 43 44 45 41 H 0.000000 42 H 6.128429 0.000000 43 H 10.391949 7.462618 0.000000 44 H 5.479776 4.155134 9.288922 0.000000 45 H 11.553199 9.164770 2.250783 10.217471 0.000000 46 H 8.368607 8.082477 4.773567 7.752365 4.281213 47 H 13.082169 11.134994 4.694803 11.497450 2.449592 48 H 10.391738 10.284666 6.323478 9.390877 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897531 0.0621764 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1206955925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0808730094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1610 986. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3112 588. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000620 -0.000003363 -0.000002118 2 9 0.000000365 -0.000003602 -0.000000981 3 9 0.000000177 -0.000000253 -0.000000793 4 8 -0.000000233 0.000001455 0.000000631 5 7 -0.000000593 -0.000001831 0.000002868 6 7 0.000000303 0.000000229 -0.000001372 7 7 -0.000001070 -0.000000297 0.000004105 8 7 -0.000001201 -0.000002240 0.000005159 9 7 -0.000000339 0.000005352 0.000000708 10 6 0.000000026 -0.000000326 -0.000000032 11 6 0.000000520 -0.000000671 -0.000001942 12 6 -0.000000245 -0.000001880 0.000001384 13 6 0.000000035 -0.000000335 -0.000000286 14 6 0.000000746 0.000001026 -0.000003261 15 6 0.000000478 -0.000001097 -0.000001776 16 6 0.000000319 -0.000001936 -0.000000692 17 6 -0.000000045 0.000001334 0.000000075 18 6 0.000000354 -0.000000616 -0.000001328 19 6 0.000000313 -0.000001974 -0.000000845 20 6 0.000000014 0.000001397 -0.000000167 21 6 -0.000000700 -0.000003210 0.000003747 22 6 0.000000518 -0.000002489 -0.000001656 23 6 0.000000150 -0.000000264 -0.000000685 24 6 0.000000203 0.000000658 -0.000000847 25 6 -0.000001173 -0.000000737 0.000005245 26 6 0.000000229 -0.000000018 -0.000000911 27 6 0.000000018 0.000002582 -0.000000451 28 6 0.000000065 0.000001180 -0.000000530 29 6 -0.000000110 0.000003792 0.000000010 30 6 -0.000000063 0.000003110 -0.000000069 31 6 -0.000000453 0.000004273 0.000000467 32 1 0.000000700 -0.000001937 -0.000002539 33 1 -0.000000377 -0.000001690 0.000001710 34 1 -0.000000050 -0.000003350 0.000000756 35 1 0.000000563 0.000002285 -0.000002708 36 1 0.000000778 0.000001338 -0.000003379 37 1 0.000001092 0.000000741 -0.000004628 38 1 -0.000000528 0.000001434 0.000001925 39 1 -0.000000212 0.000002614 0.000000381 40 1 0.000000417 -0.000003272 -0.000001234 41 1 -0.000000122 0.000002688 0.000000052 42 1 -0.000000593 -0.000004505 0.000003134 43 1 0.000000552 -0.000003445 -0.000001642 44 1 -0.000001572 0.000000370 0.000006355 45 1 0.000000368 -0.000001498 -0.000001272 46 1 -0.000000027 0.000003093 -0.000000406 47 1 0.000000090 0.000000632 -0.000000516 48 1 -0.000000307 0.000005254 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006355 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000030 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 Trust test= 0.00D+00 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.73559110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 -0.00000 -0.00000 3.29567 R2 3.23323 0.00000 0.00000 0.00000 0.00000 3.23323 R3 2.55603 -0.00000 0.00000 -0.00000 -0.00000 2.55603 R4 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53146 R5 2.65634 -0.00000 0.00000 -0.00000 -0.00000 2.65634 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 -0.00000 0.00000 -0.00000 -0.00000 2.55127 R8 2.73023 -0.00000 0.00000 -0.00000 -0.00000 2.73023 R9 2.53093 0.00000 0.00000 -0.00000 -0.00000 2.53093 R10 2.44653 -0.00000 0.00000 0.00000 0.00000 2.44653 R11 2.59938 0.00000 0.00000 -0.00000 -0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R14 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 -0.00000 -0.00000 2.93600 R17 2.91668 -0.00000 0.00000 -0.00000 -0.00000 2.91668 R18 2.88447 -0.00000 0.00000 0.00000 0.00000 2.88447 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 -0.00000 0.00000 0.00000 0.00000 2.06093 R22 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63081 R26 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R27 2.05738 -0.00000 0.00000 -0.00000 -0.00000 2.05738 R28 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 R29 2.60831 0.00000 0.00000 -0.00000 -0.00000 2.60831 R30 2.62305 -0.00000 0.00000 0.00000 0.00000 2.62305 R31 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 0.00000 0.00000 0.00000 0.00000 2.61417 R35 2.03876 0.00000 0.00000 0.00000 0.00000 2.03876 R36 2.61188 0.00000 0.00000 0.00000 0.00000 2.61188 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 0.00000 0.00000 0.00000 0.00000 2.03383 R40 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R41 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R42 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R43 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 -0.00000 0.00000 -0.00000 -0.00000 2.61172 R46 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R47 2.64338 -0.00000 0.00000 0.00000 0.00000 2.64338 R48 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R49 2.64111 -0.00000 0.00000 0.00000 0.00000 2.64111 R50 2.04162 -0.00000 0.00000 0.00000 0.00000 2.04162 R51 2.69662 -0.00000 0.00000 -0.00000 -0.00000 2.69662 A1 1.55971 0.00000 0.00000 0.00000 0.00000 1.55971 A2 1.86543 0.00000 0.00000 -0.00000 -0.00000 1.86543 A3 2.09281 -0.00000 0.00000 0.00000 0.00000 2.09281 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A7 1.79000 0.00000 0.00000 0.00000 0.00000 1.79000 A8 1.79131 -0.00000 0.00000 0.00000 0.00000 1.79131 A9 1.87188 -0.00000 0.00000 0.00000 0.00000 1.87188 A10 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A11 1.92979 0.00000 0.00000 -0.00000 -0.00000 1.92979 A12 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A14 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A15 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A16 1.94762 0.00000 0.00000 0.00000 0.00000 1.94762 A17 1.85409 0.00000 0.00000 -0.00000 -0.00000 1.85409 A18 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A19 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A20 1.88460 -0.00000 0.00000 -0.00000 -0.00000 1.88460 A21 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A22 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A23 1.88114 0.00000 0.00000 -0.00000 -0.00000 1.88114 A24 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A25 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A26 1.90732 -0.00000 0.00000 -0.00000 -0.00000 1.90732 A27 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A28 2.11056 -0.00000 0.00000 -0.00000 -0.00000 2.11056 A29 2.03369 0.00000 0.00000 0.00000 0.00000 2.03369 A30 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A31 1.93011 0.00000 0.00000 -0.00000 -0.00000 1.93011 A32 1.92208 0.00000 0.00000 -0.00000 -0.00000 1.92208 A33 1.90204 -0.00000 0.00000 -0.00000 -0.00000 1.90204 A34 1.89824 -0.00000 0.00000 0.00000 0.00000 1.89824 A35 1.89533 -0.00000 0.00000 -0.00000 -0.00000 1.89533 A36 1.98668 0.00000 0.00000 0.00000 0.00000 1.98668 A37 2.11773 -0.00000 0.00000 0.00000 0.00000 2.11773 A38 2.17876 0.00000 0.00000 -0.00000 -0.00000 2.17876 A39 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 A40 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 A41 2.15992 -0.00000 0.00000 -0.00000 -0.00000 2.15992 A42 2.12916 0.00000 0.00000 0.00000 0.00000 2.12916 A43 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 A44 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A45 1.99985 0.00000 0.00000 0.00000 0.00000 1.99985 A46 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A47 2.20889 -0.00000 0.00000 -0.00000 -0.00000 2.20889 A48 2.04419 -0.00000 0.00000 0.00000 0.00000 2.04419 A49 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A50 2.12517 -0.00000 0.00000 -0.00000 -0.00000 2.12517 A51 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A54 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A55 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A56 2.21559 0.00000 0.00000 0.00000 0.00000 2.21559 A57 1.92432 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A58 2.10796 0.00000 0.00000 0.00000 0.00000 2.10796 A59 2.25091 -0.00000 0.00000 -0.00000 -0.00000 2.25091 A60 2.06747 0.00000 0.00000 -0.00000 -0.00000 2.06747 A61 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A62 2.13212 -0.00000 0.00000 -0.00000 -0.00000 2.13212 A63 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A64 2.08334 0.00000 0.00000 -0.00000 -0.00000 2.08334 A65 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A66 2.00433 0.00000 0.00000 -0.00000 -0.00000 2.00433 A67 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A68 2.15582 -0.00000 0.00000 0.00000 0.00000 2.15582 A69 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A70 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A73 2.07280 0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A75 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A76 2.10048 -0.00000 0.00000 0.00000 0.00000 2.10048 A77 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A78 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A79 2.10093 -0.00000 0.00000 0.00000 0.00000 2.10093 A80 2.09160 0.00000 0.00000 0.00000 0.00000 2.09160 A81 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00555 -0.00000 0.00000 -0.00000 -0.00000 0.00555 D2 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13680 0.00000 0.00000 -0.00000 -0.00000 3.13680 D5 -2.88293 -0.00000 0.00000 -0.00001 -0.00001 -2.88294 D6 -0.80604 0.00000 0.00000 -0.00001 -0.00001 -0.80604 D7 1.31714 0.00000 0.00000 -0.00001 -0.00001 1.31713 D8 3.02620 0.00000 0.00000 0.00001 0.00001 3.02620 D9 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D10 -1.01322 0.00000 0.00000 0.00001 0.00001 -1.01321 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0.00000 0.00000 0.00000 0.00287 D104 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13205 D105 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D106 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D107 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D108 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.13307 -0.00000 0.00000 -0.00000 -0.00000 3.13307 D112 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D113 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D114 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D115 3.13982 -0.00000 0.00000 0.00000 0.00000 3.13982 D116 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D120 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D121 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D122 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D123 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 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 0.000028 0.000004 NO Predicted change in Energy=-9.883353D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573167 2.602391 2 9 0 -3.555967 -0.942258 1.735045 3 9 0 -6.925341 -0.954858 -1.503803 4 8 0 -0.782273 0.312679 -1.216037 5 7 0 -2.180280 1.986193 0.808040 6 7 0 1.562384 -1.045276 0.237842 7 7 0 -1.971445 2.726864 -0.301239 8 7 0 -3.793170 3.458434 0.801934 9 7 0 8.655577 0.780414 -1.744296 10 6 0 -1.502348 -0.185902 -0.116569 11 6 0 -0.864622 -1.548210 0.272390 12 6 0 -1.373799 0.812792 1.053173 13 6 0 -2.968285 -0.396085 -0.486351 14 6 0 -0.773470 -2.475654 -0.936038 15 6 0 0.490711 -1.367165 0.889011 16 6 0 -3.929219 -0.766697 0.446881 17 6 0 -3.407849 -0.222482 -1.795840 18 6 0 2.654875 -0.936543 1.066531 19 6 0 -5.260995 -0.960858 0.140626 20 6 0 -4.735426 -0.407298 -2.156522 21 6 0 -3.275410 2.425745 1.441469 22 6 0 2.395061 -1.185977 2.386776 23 6 0 -5.638978 -0.773571 -1.176845 24 6 0 3.951078 -0.572953 0.484813 25 6 0 -2.963681 3.596882 -0.256577 26 6 0 5.120255 -0.544690 1.252208 27 6 0 4.025839 -0.245088 -0.872692 28 6 0 6.330431 -0.196273 0.684972 29 6 0 5.231507 0.104027 -1.451123 30 6 0 6.392599 0.130812 -0.673647 31 6 0 7.641067 0.489385 -1.264458 32 1 0 -1.520557 -1.988215 1.024420 33 1 0 -0.330051 1.111110 1.134372 34 1 0 -1.696952 0.379137 1.994460 35 1 0 -0.096415 -2.052509 -1.673593 36 1 0 -1.753602 -2.609444 -1.390734 37 1 0 -0.395703 -3.450308 -0.632510 38 1 0 -1.018354 1.250858 -1.305926 39 1 0 -2.679192 0.058495 -2.541333 40 1 0 -5.972367 -1.243643 0.900844 41 1 0 -5.069647 -0.271756 -3.174082 42 1 0 -3.644160 1.973912 2.347057 43 1 0 3.069484 -1.163970 3.225226 44 1 0 -3.084424 4.355386 -1.011577 45 1 0 5.089827 -0.802522 2.301313 46 1 0 3.122182 -0.267617 -1.463130 47 1 0 7.229052 -0.178208 1.284232 48 1 0 5.281146 0.356884 -2.500321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430259 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523467 4.239945 6.279073 0.000000 5 N 4.942814 3.365663 6.042352 2.975224 0.000000 6 N 2.557727 5.333831 8.665044 3.074934 4.849996 7 N 5.855498 4.485490 6.288269 2.842407 1.350076 8 N 7.009351 4.504782 5.882522 4.799321 2.183792 9 N 9.330046 12.813869 15.679095 9.464188 11.197505 10 C 3.789012 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122479 6.343441 2.384346 3.809184 12 C 3.545648 2.882188 6.362573 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411107 2.823411 14 C 3.953877 4.150696 6.362444 2.802370 4.992895 15 C 1.743993 4.155950 7.803421 2.978857 4.287862 16 C 5.207842 1.352592 3.580129 3.719357 3.281407 17 C 6.196307 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246719 9.919047 4.310992 5.655787 19 C 6.517455 2.334446 2.339707 4.849885 4.315247 20 C 7.349437 4.101414 2.349807 4.126779 4.587614 21 C 5.786422 3.392396 5.781445 4.212258 1.339309 22 C 1.710950 5.991568 10.102471 5.032065 5.786952 23 C 7.459578 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619396 11.063315 5.107039 6.651861 25 C 6.974160 4.992109 6.161872 4.057720 2.083613 26 C 4.695259 8.698737 12.363665 6.455009 7.739538 27 C 4.961883 8.047988 10.992289 4.852517 6.805834 28 C 6.066075 9.969956 13.456659 7.379934 8.786951 29 C 6.276552 9.405641 12.202990 6.021988 7.973766 30 C 6.749781 10.292096 13.387882 7.197642 8.895622 31 C 8.172932 11.679905 14.639787 8.425332 10.148622 32 H 2.789928 2.396228 6.055695 3.295273 4.034597 33 H 3.242036 3.870874 7.397705 2.523176 2.072585 34 H 3.183083 2.295500 6.430664 3.338914 2.055196 35 H 4.383787 4.981964 6.918663 2.504770 5.178041 36 H 4.821770 3.974735 5.431144 3.084283 5.112391 37 H 3.909445 4.677916 7.044331 3.827533 5.900461 38 H 5.133292 4.527333 6.308473 0.971594 2.521833 39 H 6.389697 4.478577 4.486996 2.327944 3.896567 40 H 6.934937 2.574046 2.602669 5.817251 4.982007 41 H 8.297133 5.180765 2.588447 4.749430 5.413324 42 H 5.647104 2.981004 5.845765 4.862688 2.124069 43 H 2.443400 6.794586 11.059113 6.061463 6.582275 44 H 7.928044 5.985926 6.572185 4.656735 3.121146 45 H 4.425354 8.665446 12.604221 6.935199 7.928509 46 H 4.888332 7.435129 10.071081 3.955068 6.193058 47 H 6.764522 10.821444 14.447255 8.406762 9.666795 48 H 7.096622 9.885376 12.317145 6.198096 8.323027 6 7 8 9 10 6 N 0.000000 7 N 5.196884 0.000000 8 N 7.020226 2.251859 0.000000 9 N 7.587846 10.899756 12.985623 0.000000 10 C 3.202611 2.956073 4.401443 10.332798 0.000000 11 C 2.478809 4.453130 5.824371 10.006183 1.553662 12 C 3.569083 2.419770 3.593870 10.412266 1.543442 13 C 4.633882 3.283408 4.146978 11.750776 1.526396 14 C 2.979965 5.376273 6.881318 10.008106 2.538849 15 C 1.294650 4.923412 6.453343 8.843724 2.525640 16 C 5.502637 4.074007 4.242205 12.867475 2.558222 17 C 5.432870 3.604960 4.521730 12.105152 2.540123 18 C 1.375531 6.057572 7.807888 6.845226 4.386991 19 C 6.824594 4.961419 4.703401 14.151182 3.846314 20 C 6.767748 4.572160 4.958245 13.449891 3.829258 21 C 6.074616 2.197277 1.320427 12.458117 3.520218 22 C 2.308910 6.449971 7.897878 7.754129 4.738848 23 C 7.344031 5.144952 5.023190 14.389968 4.310597 24 C 2.447436 6.825170 8.736477 5.378926 5.500121 25 C 6.502257 1.320401 1.351911 12.047944 4.057654 26 C 3.733359 7.962943 9.781457 4.820108 6.772086 27 C 2.818190 6.717624 8.812341 4.821393 5.579971 28 C 4.863640 8.856550 10.763729 3.501652 7.873691 29 C 4.199519 7.751388 9.888028 3.502529 6.870946 30 C 5.054203 8.765581 10.816668 2.586377 7.920911 31 C 6.446896 9.916374 11.992790 1.159385 9.239897 32 H 3.318488 4.918602 5.905951 10.903431 2.133194 33 H 3.005840 2.714003 4.196861 9.441271 2.149738 34 H 3.967106 3.295058 3.911307 11.014272 2.193988 35 H 2.723916 5.314273 7.082706 9.199338 2.808058 36 H 4.011813 5.450747 6.766592 10.952952 2.749578 37 H 3.221149 6.383585 7.831419 10.052898 3.485284 38 H 3.783605 2.023950 4.125054 9.695279 1.926941 39 H 5.189711 3.555155 4.896730 11.385668 2.706321 40 H 7.566466 5.763447 5.183456 15.002345 4.704787 41 H 7.498226 5.181101 5.599323 13.839550 4.699082 42 H 6.377491 3.221550 2.147887 13.017187 3.914283 43 H 3.348119 7.279115 8.621774 7.725362 5.746813 44 H 7.233327 2.096517 2.143750 12.294102 4.891554 45 H 4.093861 8.312124 9.965517 5.620250 7.048628 46 H 2.435370 6.021789 8.175333 5.638784 4.817279 47 H 5.827338 9.777643 11.616676 3.482228 8.843057 48 H 4.826259 7.940582 10.142372 3.483926 7.210595 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873249 3.846982 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846004 4.482390 17 C 3.535977 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392103 5.858623 4.258250 2.213720 19 C 4.437391 4.369081 2.443070 4.857128 5.814403 20 C 4.710034 4.805340 2.431540 4.633009 6.124469 21 C 4.792803 2.523592 3.431259 5.994661 5.373551 22 C 3.902226 4.469662 6.135492 4.769062 2.429543 23 C 5.049240 5.067670 2.784220 5.160256 6.495629 24 C 4.918050 5.531513 6.989422 5.287763 3.573275 25 C 5.581919 3.463282 3.999575 6.491100 6.155238 26 C 6.147019 6.637402 8.274608 6.576704 4.716042 27 C 5.189021 5.829593 7.006413 5.292712 4.106067 28 C 7.332581 7.778750 9.374328 7.634701 5.959442 29 C 6.546997 7.099571 8.271486 6.555899 5.487785 30 C 7.508752 7.985233 9.377571 7.629879 6.286344 31 C 8.880340 9.313636 10.674635 8.927695 7.694920 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165104 2.622155 34 H 2.715320 1.085590 2.893386 4.194099 3.009561 35 H 2.152047 4.156550 3.521494 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425612 2.680737 3.752822 3.734846 39 H 3.713651 3.897883 2.124422 3.553964 4.883447 40 H 5.155267 5.039738 3.415726 5.649825 6.464269 41 H 5.584778 5.718848 3.413953 5.321949 6.973250 42 H 4.943219 2.859523 3.755249 6.230426 5.512336 43 H 4.933971 5.326178 7.128822 5.814201 3.485580 44 H 6.436500 4.442904 4.781822 7.211748 7.010094 45 H 6.334670 6.778316 8.536359 6.903482 4.844099 46 H 4.532831 5.264305 6.169634 4.508809 3.696784 47 H 8.270931 8.662824 10.352204 8.616741 6.853836 48 H 7.006267 7.558007 8.525031 6.865029 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615369 6.742379 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407104 4.184593 6.827433 4.135677 4.806591 22 C 6.628386 7.217781 1.368491 7.981921 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882769 7.712199 1.466539 9.226658 9.080718 25 C 4.524150 4.141758 7.339668 5.119415 4.773084 26 C 9.087949 9.062173 2.503222 10.448883 10.429418 27 C 8.080612 7.490823 2.473507 9.369334 8.856314 28 C 10.278253 10.049339 3.768726 11.629362 11.426802 29 C 9.395716 8.652393 3.749720 10.665844 10.004938 30 C 10.421182 9.870812 4.258878 11.732904 11.239280 31 C 11.763415 11.084569 5.685850 13.059122 12.440956 32 H 2.761759 3.825383 4.306044 3.978371 4.790937 33 H 4.117379 4.453925 3.620396 5.440109 5.704636 34 H 2.948042 4.201844 4.640093 4.234937 5.203985 35 H 4.565096 3.785438 4.040205 5.581754 4.945742 36 H 3.392028 2.932274 5.317088 4.167098 3.785122 37 H 4.566463 4.565657 4.302532 5.519616 5.515045 38 H 3.951708 2.849637 4.889365 4.998420 4.158079 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347068 4.695060 7.056085 4.011903 5.209918 43 H 7.540482 8.249446 2.209884 8.885544 9.510646 44 H 5.392263 4.655807 8.078527 5.858965 5.169126 45 H 9.207790 9.451646 2.733430 10.575120 10.796486 46 H 7.322532 6.538657 2.658011 8.563309 7.889379 47 H 11.205110 11.073955 4.641720 12.566688 12.451507 48 H 9.735464 8.736738 4.614400 10.947501 10.051562 21 22 23 24 25 21 C 0.000000 22 C 6.789137 0.000000 23 C 4.762105 8.798594 0.000000 24 C 7.882228 2.532677 9.735016 0.000000 25 C 2.086167 7.653703 5.206243 8.108704 0.000000 26 C 8.907665 3.020790 11.032397 1.398810 9.207555 27 C 8.111530 3.764152 9.684033 1.398536 7.999607 28 C 9.985963 4.400317 12.127093 2.417286 10.082413 29 C 9.280361 4.943582 10.909301 2.417778 8.988219 30 C 10.159273 5.203886 12.076008 2.792551 9.986369 31 C 11.412318 6.607490 13.340252 4.219541 11.096532 32 H 4.768279 4.222755 4.825176 5.677405 5.909049 33 H 3.240018 3.777745 6.089208 4.646080 3.879408 34 H 2.643092 4.398643 5.188977 5.923323 4.126215 35 H 6.313824 4.841996 5.709855 4.819751 6.491900 36 H 5.974144 5.788544 4.302595 6.341005 6.424102 37 H 6.864554 4.693788 5.912119 5.331237 7.509908 38 H 3.744708 5.587989 5.046300 5.588228 3.223237 39 H 4.671409 7.182132 3.363702 7.315516 4.221520 40 H 4.585877 8.498540 2.156133 9.954782 5.815712 41 H 5.639070 9.353117 2.136565 9.739184 5.283303 42 H 1.077135 6.816059 4.893449 8.224483 3.142609 43 H 7.505034 1.076257 9.765652 2.938771 8.437283 44 H 3.126887 8.501780 5.732299 8.719289 1.077002 45 H 9.007677 2.723253 11.278550 2.156183 9.526623 46 H 7.524631 4.024160 8.780425 2.138874 7.309435 47 H 10.823540 5.059513 13.114784 3.397059 10.978033 48 H 9.645338 5.881635 11.057967 3.397750 9.138334 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382063 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060042 7.489736 8.366106 33 H 5.697490 4.984110 6.802443 6.215297 7.030216 34 H 6.919443 6.431217 8.153817 7.742820 8.521813 35 H 6.168263 4.571782 7.093151 5.752121 6.919110 36 H 7.648416 6.265819 8.688126 7.493885 8.624605 37 H 6.513108 5.466366 7.587185 6.705887 7.675100 38 H 6.888437 5.279150 7.750001 6.355868 7.521736 39 H 8.694030 6.916211 9.573258 7.985599 9.262337 40 H 11.120174 10.203268 12.349188 11.527132 12.540357 41 H 11.113084 9.382162 12.035770 10.451008 11.738710 42 H 9.184608 8.609275 10.342374 9.833621 10.642284 43 H 2.912381 4.307190 4.245362 5.305695 5.284010 44 H 9.821009 8.469917 10.594120 9.349971 10.381483 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347433 3.321928 0.000000 34 H 9.890970 2.564458 1.773120 0.000000 35 H 8.154584 3.051489 4.236476 4.682865 0.000000 36 H 9.893356 2.504637 4.716479 4.516012 1.771004 37 H 8.972748 2.479603 4.892107 4.822744 1.768409 38 H 8.692936 4.021730 2.539359 3.480365 3.449258 39 H 10.407873 4.271540 4.487457 4.651992 3.446745 40 H 13.893074 4.515338 6.118426 4.701977 6.465973 41 H 12.875878 5.759314 6.552775 6.205849 5.491410 42 H 11.941658 4.685884 3.632954 2.541506 6.705534 43 H 6.617417 5.156685 4.593963 5.158961 5.900072 44 H 11.403774 6.843408 4.766235 5.174156 7.101238 45 H 4.570839 6.836190 5.865050 6.895712 6.652778 46 H 4.586158 5.541063 4.534954 5.966345 3.686394 47 H 2.666694 8.938640 7.669735 8.971544 8.119372 48 H 2.667234 8.011645 6.727955 8.300446 5.950363 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930612 4.789796 0.000000 39 H 3.049343 4.601047 2.388795 0.000000 40 H 4.991465 6.190293 5.969474 4.938538 0.000000 41 H 4.431847 6.197462 4.713951 2.494736 4.285381 42 H 6.209061 6.989453 4.556528 5.338197 4.226670 43 H 6.830714 5.667186 6.563014 8.233767 9.336176 44 H 7.100964 8.264488 3.740773 4.579043 6.583821 45 H 7.983026 6.760853 7.385014 9.195120 11.159214 46 H 5.409498 4.816116 4.412994 5.909722 9.447319 47 H 9.682687 8.515717 8.761898 10.623761 13.249892 48 H 7.714789 7.085905 6.473753 7.966035 11.864703 41 42 43 44 45 41 H 0.000000 42 H 6.128459 0.000000 43 H 10.391951 7.462607 0.000000 44 H 5.479779 4.155135 9.288938 0.000000 45 H 11.553207 9.164781 2.250788 10.217516 0.000000 46 H 8.368598 8.082410 4.773564 7.752291 4.281213 47 H 13.082176 11.134988 4.694805 11.497479 2.449593 48 H 10.391730 10.284598 6.323475 9.390801 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897526 0.0621766 0.0603887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1209741952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0811516204 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-92168.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3458 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3644 236. Error on total polarization charges = 0.00891 SCF Done: E(RPW6B95D3) = -1797.55595632 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 0.000000647 -0.000003413 -0.000002084 2 9 0.000000432 -0.000003630 -0.000000965 3 9 0.000000170 -0.000000260 -0.000000808 4 8 -0.000000173 0.000001377 0.000000593 5 7 -0.000000648 -0.000001850 0.000003002 6 7 0.000000309 0.000000122 -0.000001353 7 7 -0.000000956 -0.000000091 0.000004035 8 7 -0.000001261 -0.000002479 0.000005033 9 7 -0.000000374 0.000005322 0.000000716 10 6 -0.000000005 -0.000000385 -0.000000050 11 6 0.000000541 -0.000000650 -0.000001962 12 6 -0.000000259 -0.000002058 0.000001294 13 6 0.000000088 -0.000000336 -0.000000228 14 6 0.000000759 0.000001079 -0.000003230 15 6 0.000000484 -0.000001028 -0.000001829 16 6 0.000000326 -0.000001919 -0.000000696 17 6 -0.000000098 0.000001333 -0.000000010 18 6 0.000000422 -0.000000558 -0.000001318 19 6 0.000000187 -0.000001997 -0.000000937 20 6 -0.000000006 0.000001406 -0.000000149 21 6 -0.000000805 -0.000002957 0.000003726 22 6 0.000000485 -0.000002474 -0.000001681 23 6 0.000000222 -0.000000260 -0.000000591 24 6 0.000000132 0.000000637 -0.000000882 25 6 -0.000001180 -0.000000703 0.000005399 26 6 0.000000182 -0.000000011 -0.000000927 27 6 -0.000000022 0.000002540 -0.000000342 28 6 0.000000070 0.000001183 -0.000000485 29 6 -0.000000138 0.000003767 -0.000000031 30 6 -0.000000103 0.000003068 -0.000000049 31 6 -0.000000242 0.000004375 0.000000392 32 1 0.000000673 -0.000001937 -0.000002524 33 1 -0.000000329 -0.000001704 0.000001670 34 1 -0.000000061 -0.000003319 0.000000805 35 1 0.000000555 0.000002283 -0.000002683 36 1 0.000000736 0.000001330 -0.000003400 37 1 0.000001096 0.000000734 -0.000004621 38 1 -0.000000513 0.000001495 0.000001946 39 1 -0.000000195 0.000002614 0.000000371 40 1 0.000000445 -0.000003268 -0.000001241 41 1 -0.000000119 0.000002691 0.000000075 42 1 -0.000000565 -0.000004481 0.000003127 43 1 0.000000526 -0.000003436 -0.000001640 44 1 -0.000001567 0.000000336 0.000006391 45 1 0.000000367 -0.000001463 -0.000001270 46 1 -0.000000045 0.000003070 -0.000000413 47 1 0.000000101 0.000000666 -0.000000524 48 1 -0.000000290 0.000005239 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006391 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000034 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= 5.68D-11 DEPred=-9.88D-12 R=-5.75D+00 Trust test=-5.75D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00209 0.00265 0.00327 0.00409 0.00645 Eigenvalues --- 0.00791 0.01003 0.01397 0.01510 0.01599 Eigenvalues --- 0.01869 0.01902 0.01952 0.02120 0.02124 Eigenvalues --- 0.02180 0.02188 0.02202 0.02230 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02288 0.02314 Eigenvalues --- 0.02318 0.02321 0.02327 0.02335 0.02476 Eigenvalues --- 0.02533 0.02579 0.03247 0.03292 0.04060 Eigenvalues --- 0.04281 0.04930 0.05238 0.05507 0.05631 Eigenvalues --- 0.05677 0.05758 0.06020 0.06538 0.06679 Eigenvalues --- 0.07748 0.08310 0.08720 0.09304 0.12602 Eigenvalues --- 0.14676 0.15384 0.15612 0.15959 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16033 Eigenvalues --- 0.16037 0.16066 0.16140 0.16841 0.17455 Eigenvalues --- 0.18531 0.19964 0.21277 0.21944 0.22355 Eigenvalues --- 0.22764 0.23018 0.23380 0.24017 0.24354 Eigenvalues --- 0.24403 0.24742 0.24934 0.25055 0.25139 Eigenvalues --- 0.25357 0.25921 0.26094 0.27278 0.28006 Eigenvalues --- 0.29056 0.29785 0.29935 0.31851 0.32483 Eigenvalues --- 0.33097 0.33289 0.34151 0.34953 0.34973 Eigenvalues --- 0.35094 0.35124 0.35403 0.35573 0.35935 Eigenvalues --- 0.35964 0.36000 0.36022 0.36072 0.36126 Eigenvalues --- 0.36205 0.36296 0.36582 0.36618 0.36692 Eigenvalues --- 0.37915 0.41892 0.42908 0.43073 0.43529 Eigenvalues --- 0.44022 0.45227 0.46050 0.46686 0.47218 Eigenvalues --- 0.47323 0.47523 0.48181 0.48305 0.48561 Eigenvalues --- 0.49356 0.49798 0.51358 0.51922 0.52939 Eigenvalues --- 0.53804 0.54597 0.56985 0.57094 0.62594 Eigenvalues --- 0.65108 0.65795 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.77526502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08850069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29567 -0.00000 0.00000 0.00000 0.00000 3.29567 R2 3.23323 0.00000 0.00000 -0.00000 -0.00000 3.23323 R3 2.55603 0.00000 0.00000 0.00000 0.00000 2.55603 R4 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R5 2.65634 0.00000 0.00000 0.00000 0.00000 2.65634 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55127 0.00000 0.00000 0.00000 0.00000 2.55127 R8 2.73023 0.00000 0.00000 0.00000 0.00000 2.73023 R9 2.53093 0.00000 0.00000 0.00000 0.00000 2.53093 R10 2.44653 -0.00000 0.00000 -0.00000 -0.00000 2.44653 R11 2.59938 -0.00000 0.00000 0.00000 0.00000 2.59938 R12 2.49520 -0.00000 0.00000 -0.00000 -0.00000 2.49520 R13 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R14 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R15 2.19092 0.00000 0.00000 0.00000 0.00000 2.19092 R16 2.93600 -0.00000 0.00000 0.00000 0.00000 2.93600 R17 2.91668 0.00000 0.00000 0.00000 0.00000 2.91668 R18 2.88447 -0.00000 0.00000 -0.00000 -0.00000 2.88447 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83454 -0.00000 0.00000 -0.00000 -0.00000 2.83454 R21 2.06093 0.00000 0.00000 -0.00000 -0.00000 2.06093 R22 2.05711 0.00000 0.00000 -0.00000 -0.00000 2.05711 R23 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R24 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R25 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R26 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R27 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R28 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R29 2.60831 0.00000 0.00000 0.00000 0.00000 2.60831 R30 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R31 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R32 2.58607 -0.00000 0.00000 -0.00000 -0.00000 2.58607 R33 2.77136 -0.00000 0.00000 -0.00000 -0.00000 2.77136 R34 2.61417 -0.00000 0.00000 -0.00000 -0.00000 2.61417 R35 2.03876 -0.00000 0.00000 -0.00000 -0.00000 2.03876 R36 2.61188 -0.00000 0.00000 -0.00000 -0.00000 2.61188 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03549 0.00000 0.00000 0.00000 0.00000 2.03549 R39 2.03383 -0.00000 0.00000 -0.00000 -0.00000 2.03383 R40 2.64337 -0.00000 0.00000 0.00000 0.00000 2.64337 R41 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R42 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R43 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R44 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R45 2.61172 0.00000 0.00000 0.00000 0.00000 2.61172 R46 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R47 2.64338 0.00000 0.00000 -0.00000 -0.00000 2.64338 R48 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R49 2.64111 0.00000 0.00000 -0.00000 -0.00000 2.64111 R50 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R51 2.69662 0.00000 0.00000 0.00000 0.00000 2.69662 A1 1.55971 -0.00000 0.00000 -0.00000 -0.00000 1.55971 A2 1.86543 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.13887 D102 0.00939 -0.00000 0.00000 -0.00000 -0.00000 0.00939 D103 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D104 -3.13205 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D105 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D106 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D107 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D108 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D111 3.13307 0.00000 0.00000 0.00000 0.00000 3.13307 D112 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D113 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D114 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D115 3.13982 0.00000 0.00000 -0.00000 -0.00000 3.13982 D116 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D120 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D121 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D122 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D124 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.885191D-12 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) 1.744 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7109 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3526 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3396 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4057 -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) 1.4448 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3393 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2946 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3755 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3204 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3204 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3519 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1594 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5537 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5434 -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) 1.5 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0906 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0886 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0856 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3898 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3922 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0869 -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) 1.0797 -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) 1.3834 -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) 1.3988 -DE/DX = 0.0 ! ! R41 R(24,27) 1.3985 -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) 1.0808 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3821 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0797 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3988 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0803 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3976 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0804 -DE/DX = 0.0 ! ! R51 R(30,31) 1.427 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3646 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8811 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.9093 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5742 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9963 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.9676 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.5595 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6343 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2508 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7001 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5686 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0867 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.519 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.6519 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0491 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.5904 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2316 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.1766 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.6804 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9794 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.5143 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9839 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.7813 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.283 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9544 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2816 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.5517 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.9264 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5218 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.7518 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5873 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1273 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.9787 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7613 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5946 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8283 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.3369 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.8336 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.9011 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3429 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7544 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.9916 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9595 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.0477 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5832 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8562 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.5603 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1234 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1133 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7631 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4473 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6207 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.932 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3793 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.676 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9438 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.2551 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.7773 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9676 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4575 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3812 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1613 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.746 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3664 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.8876 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8398 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6403 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5192 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8065 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2776 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9149 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8039 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7628 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.4332 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7893 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3484 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8621 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7855 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3746 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8399 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9271 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9846 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0882 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9866 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0171 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3182 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.3035 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.287 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.7255 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.1797 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.1824 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.4665 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.3884 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8564 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.0533 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.8241 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.317 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.7482 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.3743 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.8814 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2251 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.1008 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.7684 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.5576 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2526 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.3538 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0232 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.8045 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2369 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4534 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.997 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.3463 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4655 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8508 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.6344 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.716 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.8351 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.7345 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.384 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.0648 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.3911 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.2585 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.8096 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.8213 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.4809 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.0208 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.9762 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 71.7216 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.8183 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.7768 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.079 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.3811 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.0477 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.9874 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.9776 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -111.9873 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.5572 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.478 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5878 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.6769 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.7059 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -59.5698 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) -179.8346 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 60.1364 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.3001 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 61.4352 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.5938 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 105.8876 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.6908 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -130.2679 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.1537 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -10.5017 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 169.9198 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3451 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.8718 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6886 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1619 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9796 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4028 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0536 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.564 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6846 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.142 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1511 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6756 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.056 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9534 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6658 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3436 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2157 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.798 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9722 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0141 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -175.0541 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 4.9375 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 5.141 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -174.8674 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9945 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0301 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.169 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7954 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8953 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0688 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0955 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9405 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8442 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.5381 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1642 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.4536 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8951 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.0046 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1131 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9964 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1113 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9149 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.5116 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.292 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.01 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9465 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8987 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0579 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0055 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9032 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8101 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0987 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0448 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9535 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9984 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742504 -1.573167 2.602391 2 9 0 -3.555967 -0.942258 1.735045 3 9 0 -6.925341 -0.954858 -1.503803 4 8 0 -0.782273 0.312679 -1.216037 5 7 0 -2.180280 1.986193 0.808040 6 7 0 1.562384 -1.045276 0.237842 7 7 0 -1.971445 2.726864 -0.301239 8 7 0 -3.793170 3.458434 0.801934 9 7 0 8.655577 0.780414 -1.744296 10 6 0 -1.502348 -0.185902 -0.116569 11 6 0 -0.864622 -1.548210 0.272390 12 6 0 -1.373799 0.812792 1.053173 13 6 0 -2.968285 -0.396085 -0.486351 14 6 0 -0.773470 -2.475654 -0.936038 15 6 0 0.490711 -1.367165 0.889011 16 6 0 -3.929219 -0.766697 0.446881 17 6 0 -3.407849 -0.222482 -1.795840 18 6 0 2.654875 -0.936543 1.066531 19 6 0 -5.260995 -0.960858 0.140626 20 6 0 -4.735426 -0.407298 -2.156522 21 6 0 -3.275410 2.425745 1.441469 22 6 0 2.395061 -1.185977 2.386776 23 6 0 -5.638978 -0.773571 -1.176845 24 6 0 3.951078 -0.572953 0.484813 25 6 0 -2.963681 3.596882 -0.256577 26 6 0 5.120255 -0.544690 1.252208 27 6 0 4.025839 -0.245088 -0.872692 28 6 0 6.330431 -0.196273 0.684972 29 6 0 5.231507 0.104027 -1.451123 30 6 0 6.392599 0.130812 -0.673647 31 6 0 7.641067 0.489385 -1.264458 32 1 0 -1.520557 -1.988215 1.024420 33 1 0 -0.330051 1.111110 1.134372 34 1 0 -1.696952 0.379137 1.994460 35 1 0 -0.096415 -2.052509 -1.673593 36 1 0 -1.753602 -2.609444 -1.390734 37 1 0 -0.395703 -3.450308 -0.632510 38 1 0 -1.018354 1.250858 -1.305926 39 1 0 -2.679192 0.058495 -2.541333 40 1 0 -5.972367 -1.243643 0.900844 41 1 0 -5.069647 -0.271756 -3.174082 42 1 0 -3.644160 1.973912 2.347057 43 1 0 3.069484 -1.163970 3.225226 44 1 0 -3.084424 4.355386 -1.011577 45 1 0 5.089827 -0.802522 2.301313 46 1 0 3.122182 -0.267617 -1.463130 47 1 0 7.229052 -0.178208 1.284232 48 1 0 5.281146 0.356884 -2.500321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430259 0.000000 3 F 8.720034 4.673647 0.000000 4 O 4.523467 4.239945 6.279073 0.000000 5 N 4.942814 3.365663 6.042352 2.975224 0.000000 6 N 2.557727 5.333831 8.665044 3.074934 4.849996 7 N 5.855498 4.485490 6.288269 2.842407 1.350076 8 N 7.009351 4.504782 5.882522 4.799321 2.183792 9 N 9.330046 12.813869 15.679095 9.464188 11.197505 10 C 3.789012 2.866688 5.650183 1.405675 2.456114 11 C 2.830615 3.122479 6.343441 2.384346 3.809184 12 C 3.545648 2.882188 6.362573 2.397776 1.444774 13 C 4.969488 2.361838 4.123801 2.411107 2.823411 14 C 3.953877 4.150696 6.362444 2.802370 4.992895 15 C 1.743993 4.155950 7.803421 2.978857 4.287862 16 C 5.207842 1.352592 3.580129 3.719357 3.281407 17 C 6.196307 3.606545 3.604776 2.741573 3.628411 18 C 2.534032 6.246719 9.919047 4.310992 5.655787 19 C 6.517455 2.334446 2.339707 4.849885 4.315247 20 C 7.349437 4.101414 2.349807 4.126779 4.587614 21 C 5.786422 3.392396 5.781445 4.212258 1.339309 22 C 1.710950 5.991568 10.102471 5.032065 5.786952 23 C 7.459578 3.584201 1.339588 4.976853 4.849604 24 C 3.972344 7.619396 11.063315 5.107039 6.651861 25 C 6.974160 4.992109 6.161872 4.057720 2.083613 26 C 4.695259 8.698737 12.363665 6.455009 7.739538 27 C 4.961883 8.047988 10.992289 4.852517 6.805834 28 C 6.066075 9.969956 13.456659 7.379934 8.786951 29 C 6.276552 9.405641 12.202990 6.021988 7.973766 30 C 6.749781 10.292096 13.387882 7.197642 8.895622 31 C 8.172932 11.679905 14.639787 8.425332 10.148622 32 H 2.789928 2.396228 6.055695 3.295273 4.034597 33 H 3.242036 3.870874 7.397705 2.523176 2.072585 34 H 3.183083 2.295500 6.430664 3.338914 2.055196 35 H 4.383787 4.981964 6.918663 2.504770 5.178041 36 H 4.821770 3.974735 5.431144 3.084283 5.112391 37 H 3.909445 4.677916 7.044331 3.827533 5.900461 38 H 5.133292 4.527333 6.308473 0.971594 2.521833 39 H 6.389697 4.478577 4.486996 2.327944 3.896567 40 H 6.934937 2.574046 2.602669 5.817251 4.982007 41 H 8.297133 5.180765 2.588447 4.749430 5.413324 42 H 5.647104 2.981004 5.845765 4.862688 2.124069 43 H 2.443400 6.794586 11.059113 6.061463 6.582275 44 H 7.928044 5.985926 6.572185 4.656735 3.121146 45 H 4.425354 8.665446 12.604221 6.935199 7.928509 46 H 4.888332 7.435129 10.071081 3.955068 6.193058 47 H 6.764522 10.821444 14.447255 8.406762 9.666795 48 H 7.096622 9.885376 12.317145 6.198096 8.323027 6 7 8 9 10 6 N 0.000000 7 N 5.196884 0.000000 8 N 7.020226 2.251859 0.000000 9 N 7.587846 10.899756 12.985623 0.000000 10 C 3.202611 2.956073 4.401443 10.332798 0.000000 11 C 2.478809 4.453130 5.824371 10.006183 1.553662 12 C 3.569083 2.419770 3.593870 10.412266 1.543442 13 C 4.633882 3.283408 4.146978 11.750776 1.526396 14 C 2.979965 5.376273 6.881318 10.008106 2.538849 15 C 1.294650 4.923412 6.453343 8.843724 2.525640 16 C 5.502637 4.074007 4.242205 12.867475 2.558222 17 C 5.432870 3.604960 4.521730 12.105152 2.540123 18 C 1.375531 6.057572 7.807888 6.845226 4.386991 19 C 6.824594 4.961419 4.703401 14.151182 3.846314 20 C 6.767748 4.572160 4.958245 13.449891 3.829258 21 C 6.074616 2.197277 1.320427 12.458117 3.520218 22 C 2.308910 6.449971 7.897878 7.754129 4.738848 23 C 7.344031 5.144952 5.023190 14.389968 4.310597 24 C 2.447436 6.825170 8.736477 5.378926 5.500121 25 C 6.502257 1.320401 1.351911 12.047944 4.057654 26 C 3.733359 7.962943 9.781457 4.820108 6.772086 27 C 2.818190 6.717624 8.812341 4.821393 5.579971 28 C 4.863640 8.856550 10.763729 3.501652 7.873691 29 C 4.199519 7.751388 9.888028 3.502529 6.870946 30 C 5.054203 8.765581 10.816668 2.586377 7.920911 31 C 6.446896 9.916374 11.992790 1.159385 9.239897 32 H 3.318488 4.918602 5.905951 10.903431 2.133194 33 H 3.005840 2.714003 4.196861 9.441271 2.149738 34 H 3.967106 3.295058 3.911307 11.014272 2.193988 35 H 2.723916 5.314273 7.082706 9.199338 2.808058 36 H 4.011813 5.450747 6.766592 10.952952 2.749578 37 H 3.221149 6.383585 7.831419 10.052898 3.485284 38 H 3.783605 2.023950 4.125054 9.695279 1.926941 39 H 5.189711 3.555155 4.896730 11.385668 2.706321 40 H 7.566466 5.763447 5.183456 15.002345 4.704787 41 H 7.498226 5.181101 5.599323 13.839550 4.699082 42 H 6.377491 3.221550 2.147887 13.017187 3.914283 43 H 3.348119 7.279115 8.621774 7.725362 5.746813 44 H 7.233327 2.096517 2.143750 12.294102 4.891554 45 H 4.093861 8.312124 9.965517 5.620250 7.048628 46 H 2.435370 6.021789 8.175333 5.638784 4.817279 47 H 5.827338 9.777643 11.616676 3.482228 8.843057 48 H 4.826259 7.940582 10.142372 3.483926 7.210595 11 12 13 14 15 11 C 0.000000 12 C 2.538348 0.000000 13 C 2.515647 2.524658 0.000000 14 C 1.526028 3.889888 3.056802 0.000000 15 C 1.499975 2.873249 3.846982 2.481472 0.000000 16 C 3.167485 3.064726 1.389845 3.846004 4.482390 17 C 3.535977 3.650483 1.392163 3.571554 4.870061 18 C 3.659461 4.392103 5.858623 4.258250 2.213720 19 C 4.437391 4.369081 2.443070 4.857128 5.814403 20 C 4.710034 4.805340 2.431540 4.633009 6.124469 21 C 4.792803 2.523592 3.431259 5.994661 5.373551 22 C 3.902226 4.469662 6.135492 4.769062 2.429543 23 C 5.049240 5.067670 2.784220 5.160256 6.495629 24 C 4.918050 5.531513 6.989422 5.287763 3.573275 25 C 5.581919 3.463282 3.999575 6.491100 6.155238 26 C 6.147019 6.637402 8.274608 6.576704 4.716042 27 C 5.189021 5.829593 7.006413 5.292712 4.106067 28 C 7.332581 7.778750 9.374328 7.634701 5.959442 29 C 6.546997 7.099571 8.271486 6.555899 5.487785 30 C 7.508752 7.985233 9.377571 7.629879 6.286344 31 C 8.880340 9.313636 10.674635 8.927695 7.694920 32 H 1.090598 2.804996 2.629301 2.153865 2.109321 33 H 2.846183 1.088576 3.443640 4.165104 2.622155 34 H 2.715320 1.085590 2.893386 4.194099 3.009561 35 H 2.152047 4.156550 3.521494 1.086941 2.716863 36 H 2.163905 4.222396 2.681850 1.088718 3.431826 37 H 2.157940 4.687453 3.995975 1.088480 2.727680 38 H 3.217063 2.425612 2.680737 3.752822 3.734846 39 H 3.713651 3.897883 2.124422 3.553964 4.883447 40 H 5.155267 5.039738 3.415726 5.649825 6.464269 41 H 5.584778 5.718848 3.413953 5.321949 6.973250 42 H 4.943219 2.859523 3.755249 6.230426 5.512336 43 H 4.933971 5.326178 7.128822 5.814201 3.485580 44 H 6.436500 4.442904 4.781822 7.211748 7.010094 45 H 6.334670 6.778316 8.536359 6.903482 4.844099 46 H 4.532831 5.264305 6.169634 4.508809 3.696784 47 H 8.270931 8.662824 10.352204 8.616741 6.853836 48 H 7.006267 7.558007 8.525031 6.865029 6.116223 16 17 18 19 20 16 C 0.000000 17 C 2.365966 0.000000 18 C 6.615369 6.742379 0.000000 19 C 1.380260 2.780153 7.969874 0.000000 20 C 2.748971 1.388059 8.079896 2.420648 0.000000 21 C 3.407104 4.184593 6.827433 4.135677 4.806591 22 C 6.628386 7.217781 1.368491 7.981921 8.490685 23 C 2.357925 2.380082 8.593445 1.383357 1.382146 24 C 7.882769 7.712199 1.466539 9.226658 9.080718 25 C 4.524150 4.141758 7.339668 5.119415 4.773084 26 C 9.087949 9.062173 2.503222 10.448883 10.429418 27 C 8.080612 7.490823 2.473507 9.369334 8.856314 28 C 10.278253 10.049339 3.768726 11.629362 11.426802 29 C 9.395716 8.652393 3.749720 10.665844 10.004938 30 C 10.421182 9.870812 4.258878 11.732904 11.239280 31 C 11.763415 11.084569 5.685850 13.059122 12.440956 32 H 2.761759 3.825383 4.306044 3.978371 4.790937 33 H 4.117379 4.453925 3.620396 5.440109 5.704636 34 H 2.948042 4.201844 4.640093 4.234937 5.203985 35 H 4.565096 3.785438 4.040205 5.581754 4.945742 36 H 3.392028 2.932274 5.317088 4.167098 3.785122 37 H 4.566463 4.565657 4.302532 5.519616 5.515045 38 H 3.951708 2.849637 4.889365 4.998420 4.158079 39 H 3.342594 1.079652 6.516062 3.859752 2.143161 40 H 2.146629 3.858968 8.634297 1.078866 3.402497 41 H 3.828435 2.159525 8.837023 3.390982 1.079585 42 H 3.347068 4.695060 7.056085 4.011903 5.209918 43 H 7.540482 8.249446 2.209884 8.885544 9.510646 44 H 5.392263 4.655807 8.078527 5.858965 5.169126 45 H 9.207790 9.451646 2.733430 10.575120 10.796486 46 H 7.322532 6.538657 2.658011 8.563309 7.889379 47 H 11.205110 11.073955 4.641720 12.566688 12.451507 48 H 9.735464 8.736738 4.614400 10.947501 10.051562 21 22 23 24 25 21 C 0.000000 22 C 6.789137 0.000000 23 C 4.762105 8.798594 0.000000 24 C 7.882228 2.532677 9.735016 0.000000 25 C 2.086167 7.653703 5.206243 8.108704 0.000000 26 C 8.907665 3.020790 11.032397 1.398810 9.207555 27 C 8.111530 3.764152 9.684033 1.398536 7.999607 28 C 9.985963 4.400317 12.127093 2.417286 10.082413 29 C 9.280361 4.943582 10.909301 2.417778 8.988219 30 C 10.159273 5.203886 12.076008 2.792551 9.986369 31 C 11.412318 6.607490 13.340252 4.219541 11.096532 32 H 4.768279 4.222755 4.825176 5.677405 5.909049 33 H 3.240018 3.777745 6.089208 4.646080 3.879408 34 H 2.643092 4.398643 5.188977 5.923323 4.126215 35 H 6.313824 4.841996 5.709855 4.819751 6.491900 36 H 5.974144 5.788544 4.302595 6.341005 6.424102 37 H 6.864554 4.693788 5.912119 5.331237 7.509908 38 H 3.744708 5.587989 5.046300 5.588228 3.223237 39 H 4.671409 7.182132 3.363702 7.315516 4.221520 40 H 4.585877 8.498540 2.156133 9.954782 5.815712 41 H 5.639070 9.353117 2.136565 9.739184 5.283303 42 H 1.077135 6.816059 4.893449 8.224483 3.142609 43 H 7.505034 1.076257 9.765652 2.938771 8.437283 44 H 3.126887 8.501780 5.732299 8.719289 1.077002 45 H 9.007677 2.723253 11.278550 2.156183 9.526623 46 H 7.524631 4.024160 8.780425 2.138874 7.309435 47 H 10.823540 5.059513 13.114784 3.397059 10.978033 48 H 9.645338 5.881635 11.057967 3.397750 9.138334 26 27 28 29 30 26 C 0.000000 27 C 2.408881 0.000000 28 C 1.381187 2.782058 0.000000 29 C 2.782303 1.382063 2.420892 0.000000 30 C 2.405012 2.404678 1.398819 1.397613 0.000000 31 C 3.709099 3.709825 2.447074 2.447310 1.426991 32 H 6.799708 6.115556 8.060042 7.489736 8.366106 33 H 5.697490 4.984110 6.802443 6.215297 7.030216 34 H 6.919443 6.431217 8.153817 7.742820 8.521813 35 H 6.168263 4.571782 7.093151 5.752121 6.919110 36 H 7.648416 6.265819 8.688126 7.493885 8.624605 37 H 6.513108 5.466366 7.587185 6.705887 7.675100 38 H 6.888437 5.279150 7.750001 6.355868 7.521736 39 H 8.694030 6.916211 9.573258 7.985599 9.262337 40 H 11.120174 10.203268 12.349188 11.527132 12.540357 41 H 11.113084 9.382162 12.035770 10.451008 11.738710 42 H 9.184608 8.609275 10.342374 9.833621 10.642284 43 H 2.912381 4.307190 4.245362 5.305695 5.284010 44 H 9.821009 8.469917 10.594120 9.349971 10.381483 45 H 1.080751 3.393687 2.125839 3.862989 3.379158 46 H 3.382621 1.079685 3.861644 2.141848 3.387869 47 H 2.140645 3.862301 1.080259 3.398826 2.151380 48 H 3.862667 2.141809 3.398981 1.080378 2.150157 31 32 33 34 35 31 C 0.000000 32 H 9.762828 0.000000 33 H 8.347433 3.321928 0.000000 34 H 9.890970 2.564458 1.773120 0.000000 35 H 8.154584 3.051489 4.236476 4.682865 0.000000 36 H 9.893356 2.504637 4.716479 4.516012 1.771004 37 H 8.972748 2.479603 4.892107 4.822744 1.768409 38 H 8.692936 4.021730 2.539359 3.480365 3.449258 39 H 10.407873 4.271540 4.487457 4.651992 3.446745 40 H 13.893074 4.515338 6.118426 4.701977 6.465973 41 H 12.875878 5.759314 6.552775 6.205849 5.491410 42 H 11.941658 4.685884 3.632954 2.541506 6.705534 43 H 6.617417 5.156685 4.593963 5.158961 5.900072 44 H 11.403774 6.843408 4.766235 5.174156 7.101238 45 H 4.570839 6.836190 5.865050 6.895712 6.652778 46 H 4.586158 5.541063 4.534954 5.966345 3.686394 47 H 2.666694 8.938640 7.669735 8.971544 8.119372 48 H 2.667234 8.011645 6.727955 8.300446 5.950363 36 37 38 39 40 36 H 0.000000 37 H 1.768006 0.000000 38 H 3.930612 4.789796 0.000000 39 H 3.049343 4.601047 2.388795 0.000000 40 H 4.991465 6.190293 5.969474 4.938538 0.000000 41 H 4.431847 6.197462 4.713951 2.494736 4.285381 42 H 6.209061 6.989453 4.556528 5.338197 4.226670 43 H 6.830714 5.667186 6.563014 8.233767 9.336176 44 H 7.100964 8.264488 3.740773 4.579043 6.583821 45 H 7.983026 6.760853 7.385014 9.195120 11.159214 46 H 5.409498 4.816116 4.412994 5.909722 9.447319 47 H 9.682687 8.515717 8.761898 10.623761 13.249892 48 H 7.714789 7.085905 6.473753 7.966035 11.864703 41 42 43 44 45 41 H 0.000000 42 H 6.128459 0.000000 43 H 10.391951 7.462607 0.000000 44 H 5.479779 4.155135 9.288938 0.000000 45 H 11.553207 9.164781 2.250788 10.217516 0.000000 46 H 8.368598 8.082410 4.773564 7.752291 4.281213 47 H 13.082176 11.134988 4.694805 11.497479 2.449593 48 H 10.391730 10.284598 6.323475 9.390801 4.943330 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.475256 4.289931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897526 0.0621766 0.0603887 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30353 -24.91929 -24.90703 -19.32207 -14.58201 Alpha occ. eigenvalues -- -14.51948 -14.48975 -14.48485 -14.48115 -10.41245 Alpha occ. eigenvalues -- -10.40843 -10.39684 -10.38589 -10.38447 -10.36593 Alpha occ. eigenvalues -- -10.36586 -10.35949 -10.35744 -10.35527 -10.35050 Alpha occ. eigenvalues -- -10.34320 -10.33983 -10.33635 -10.33509 -10.33335 Alpha occ. eigenvalues -- -10.33028 -10.32924 -10.32914 -10.32411 -10.32330 Alpha occ. eigenvalues -- -10.29977 -8.09111 -6.02780 -6.02439 -6.02180 Alpha occ. eigenvalues -- -1.27748 -1.26921 -1.12804 -1.07264 -1.00841 Alpha occ. eigenvalues -- -0.94606 -0.94050 -0.90965 -0.90676 -0.88377 Alpha occ. eigenvalues -- -0.85452 -0.83589 -0.82536 -0.79932 -0.79249 Alpha occ. eigenvalues -- -0.79148 -0.77206 -0.75407 -0.69828 -0.68099 Alpha occ. eigenvalues -- -0.66420 -0.66297 -0.66181 -0.64982 -0.63056 Alpha occ. eigenvalues -- -0.62342 -0.61101 -0.59083 -0.58168 -0.57037 Alpha occ. eigenvalues -- -0.56487 -0.55966 -0.54404 -0.53914 -0.52106 Alpha occ. eigenvalues -- -0.51764 -0.50890 -0.49970 -0.49474 -0.49236 Alpha occ. eigenvalues -- -0.48509 -0.47877 -0.47159 -0.46842 -0.46196 Alpha occ. eigenvalues -- -0.45692 -0.45533 -0.45327 -0.45043 -0.44352 Alpha occ. eigenvalues -- -0.43373 -0.42243 -0.42058 -0.41245 -0.41011 Alpha occ. eigenvalues -- -0.39629 -0.39295 -0.38853 -0.38450 -0.38195 Alpha occ. eigenvalues -- -0.38036 -0.37867 -0.37534 -0.37036 -0.36578 Alpha occ. eigenvalues -- -0.35123 -0.34633 -0.32142 -0.31415 -0.31107 Alpha occ. eigenvalues -- -0.30841 -0.29910 -0.29438 -0.29021 -0.28598 Alpha occ. eigenvalues -- -0.27935 -0.26578 -0.24305 Alpha virt. eigenvalues -- -0.05818 -0.02390 -0.01089 -0.00729 0.00021 Alpha virt. eigenvalues -- 0.00592 0.01910 0.04448 0.04592 0.05292 Alpha virt. eigenvalues -- 0.08888 0.09366 0.10529 0.11431 0.11777 Alpha virt. eigenvalues -- 0.12857 0.13206 0.13714 0.14514 0.15215 Alpha virt. eigenvalues -- 0.15397 0.15734 0.15959 0.16383 0.17232 Alpha virt. eigenvalues -- 0.17880 0.17951 0.18247 0.19200 0.19267 Alpha virt. eigenvalues -- 0.19651 0.20341 0.21097 0.21676 0.21878 Alpha virt. eigenvalues -- 0.22515 0.22810 0.23151 0.24392 0.25322 Alpha virt. eigenvalues -- 0.25932 0.26287 0.26774 0.27816 0.28420 Alpha virt. eigenvalues -- 0.29890 0.30784 0.31123 0.31350 0.33128 Alpha virt. eigenvalues -- 0.33849 0.34254 0.35011 0.36162 0.37574 Alpha virt. eigenvalues -- 0.38498 0.38899 0.39557 0.41021 0.41389 Alpha virt. eigenvalues -- 0.44204 0.44539 0.44760 0.46051 0.48896 Alpha virt. eigenvalues -- 0.49511 0.50519 0.50767 0.51417 0.52376 Alpha virt. eigenvalues -- 0.52478 0.52616 0.52986 0.53713 0.54572 Alpha virt. eigenvalues -- 0.54663 0.55260 0.55473 0.55801 0.56826 Alpha virt. eigenvalues -- 0.57076 0.57869 0.58294 0.58874 0.58967 Alpha virt. eigenvalues -- 0.59039 0.59588 0.60080 0.60417 0.60990 Alpha virt. eigenvalues -- 0.61723 0.61789 0.62600 0.62864 0.63786 Alpha virt. eigenvalues -- 0.64225 0.65282 0.65904 0.66219 0.66640 Alpha virt. eigenvalues -- 0.66820 0.67081 0.67192 0.67584 0.68503 Alpha virt. eigenvalues -- 0.69330 0.70650 0.71785 0.72553 0.73306 Alpha virt. eigenvalues -- 0.73706 0.74201 0.75164 0.75734 0.76470 Alpha virt. eigenvalues -- 0.77387 0.77890 0.78857 0.79085 0.79406 Alpha virt. eigenvalues -- 0.79711 0.80021 0.80572 0.81379 0.81476 Alpha virt. eigenvalues -- 0.82668 0.82963 0.83338 0.83679 0.83906 Alpha virt. eigenvalues -- 0.84444 0.84810 0.85316 0.86261 0.86896 Alpha virt. eigenvalues -- 0.87446 0.87737 0.88574 0.88633 0.89036 Alpha virt. eigenvalues -- 0.89248 0.90276 0.90735 0.91001 0.91689 Alpha virt. eigenvalues -- 0.92685 0.94236 0.94356 0.95374 0.96114 Alpha virt. eigenvalues -- 0.96339 0.97189 0.98263 0.98418 0.99455 Alpha virt. eigenvalues -- 1.00400 1.00816 1.01355 1.02274 1.02904 Alpha virt. eigenvalues -- 1.04594 1.04920 1.05938 1.07650 1.09732 Alpha virt. eigenvalues -- 1.10514 1.12286 1.13006 1.14011 1.14967 Alpha virt. eigenvalues -- 1.15931 1.16490 1.17603 1.17743 1.18409 Alpha virt. eigenvalues -- 1.19501 1.20172 1.21743 1.22459 1.22909 Alpha virt. eigenvalues -- 1.23729 1.24065 1.25759 1.25885 1.27461 Alpha virt. eigenvalues -- 1.28349 1.29318 1.30815 1.31386 1.31953 Alpha virt. eigenvalues -- 1.32699 1.33332 1.34843 1.35593 1.36374 Alpha virt. eigenvalues -- 1.37003 1.37499 1.37584 1.38051 1.38611 Alpha virt. eigenvalues -- 1.38832 1.39239 1.39728 1.40417 1.41863 Alpha virt. eigenvalues -- 1.43713 1.43859 1.44158 1.45159 1.45878 Alpha virt. eigenvalues -- 1.46910 1.48254 1.49002 1.50020 1.50370 Alpha virt. eigenvalues -- 1.51960 1.52553 1.52869 1.54142 1.54952 Alpha virt. eigenvalues -- 1.57884 1.59554 1.61725 1.62285 1.63228 Alpha virt. eigenvalues -- 1.64594 1.65823 1.67805 1.69044 1.70622 Alpha virt. eigenvalues -- 1.72453 1.73726 1.74973 1.75262 1.75509 Alpha virt. eigenvalues -- 1.76622 1.77028 1.77453 1.78647 1.79904 Alpha virt. eigenvalues -- 1.80442 1.80816 1.81432 1.81686 1.82506 Alpha virt. eigenvalues -- 1.83131 1.83373 1.85036 1.85914 1.86203 Alpha virt. eigenvalues -- 1.87524 1.88678 1.89467 1.90085 1.91655 Alpha virt. eigenvalues -- 1.91866 1.92697 1.93005 1.93319 1.93543 Alpha virt. eigenvalues -- 1.93822 1.94302 1.95730 1.96055 1.96751 Alpha virt. eigenvalues -- 1.96962 1.97972 1.98318 1.99264 2.00250 Alpha virt. eigenvalues -- 2.00855 2.01331 2.02544 2.04272 2.05423 Alpha virt. eigenvalues -- 2.05612 2.05887 2.06678 2.06854 2.08230 Alpha virt. eigenvalues -- 2.09206 2.09999 2.10608 2.11225 2.12277 Alpha virt. eigenvalues -- 2.12766 2.13107 2.15187 2.15648 2.16420 Alpha virt. eigenvalues -- 2.18565 2.19150 2.21029 2.21895 2.22765 Alpha virt. 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0.000000 -0.012114 -0.012299 -0.000182 -0.000180 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 0.006000 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.361020 -0.000000 0.004856 0.000708 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007229 0.000000 -0.035536 -0.041286 0.002994 0.003220 25 C 0.000000 0.403715 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002736 -0.000000 0.371276 0.004924 -0.028863 0.000522 27 C -0.000225 0.000000 0.005017 0.374534 0.000573 -0.029067 28 C 0.000108 -0.000000 -0.033238 0.000457 0.377734 0.004270 29 C 0.000003 -0.000000 0.000522 -0.035151 0.004206 0.378623 30 C 0.000000 0.000000 0.003740 0.003916 -0.040374 -0.041490 31 C 0.000000 0.000000 -0.000222 -0.000200 -0.006270 -0.006464 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000014 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 0.000274 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 -0.000002 -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 -0.000119 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.492439 -0.000000 0.002369 -0.000011 -0.000001 0.000000 44 H -0.000000 0.524513 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002369 -0.000000 0.568787 -0.000139 -0.004923 0.000016 46 H -0.000011 -0.000000 -0.000139 0.547563 0.000015 -0.004839 47 H -0.000001 -0.000000 -0.004923 0.000015 0.549599 -0.000139 48 H 0.000000 0.000000 0.000016 -0.004839 -0.000139 0.550213 Mulliken charges: 1 1 S 0.287918 2 F -0.305782 3 F -0.301532 4 O -0.570675 5 N -0.287316 6 N -0.456844 7 N -0.319129 8 N -0.502727 9 N -0.511362 10 C 0.207150 11 C -0.120089 12 C -0.075212 13 C 0.011602 14 C -0.326937 15 C 0.041485 16 C 0.320374 17 C -0.129381 18 C 0.249018 19 C -0.199647 20 C -0.155769 21 C 0.290665 22 C -0.358915 23 C 0.351673 24 C 0.061252 25 C 0.227309 26 C -0.131620 27 C -0.124054 28 C -0.092672 29 C -0.085327 30 C 0.045686 31 C 0.254623 32 H 0.138957 33 H 0.177386 34 H 0.159183 35 H 0.145833 36 H 0.124329 37 H 0.127121 38 H 0.338276 39 H 0.139989 40 H 0.153099 41 H 0.140407 42 H 0.171366 43 H 0.176408 44 H 0.150679 45 H 0.129599 46 H 0.143753 47 H 0.145070 48 H 0.144777 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.287918 2 F -0.305782 3 F -0.301532 4 O -0.232399 5 N -0.287316 6 N -0.456844 7 N -0.319129 8 N -0.502727 9 N -0.511362 10 C 0.207150 11 C 0.018868 12 C 0.261358 13 C 0.011602 14 C 0.070346 15 C 0.041485 16 C 0.320374 17 C 0.010608 18 C 0.249018 19 C -0.046548 20 C -0.015362 21 C 0.462031 22 C -0.182506 23 C 0.351673 24 C 0.061252 25 C 0.377988 26 C -0.002020 27 C 0.019699 28 C 0.052398 29 C 0.059451 30 C 0.045686 31 C 0.254623 Electronic spatial extent (au): = 17261.3529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8537 Y= -2.9791 Z= 4.9519 Tot= 7.5469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.4768 YY= -188.2377 ZZ= -165.4349 XY= -1.9970 XZ= 26.5942 YZ= -5.3984 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0937 YY= 13.1455 ZZ= 35.9482 XY= -1.9970 XZ= 26.5942 YZ= -5.3984 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -587.2096 YYY= 19.6094 ZZZ= -38.7063 XYY= 9.9102 XXY= -121.7330 XXZ= 221.2866 XZZ= -27.8769 YZZ= 13.9729 YYZ= -36.9316 XYZ= 27.4266 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25463.9958 YYYY= -2627.9554 ZZZZ= -1991.4982 XXXY= -299.3653 XXXZ= 1742.5292 YYYX= 467.9783 YYYZ= 13.3363 ZZZX= 92.2587 ZZZY= 103.8717 XXYY= -3779.4360 XXZZ= -3422.4530 YYZZ= -786.3885 XXYZ= 46.2395 YYXZ= 70.6162 ZZXY= 19.3053 N-N= 3.116081151620D+03 E-N=-1.043580850547D+04 KE= 1.783958062105D+03 I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Jun 16 19:00:49 2023. Job cpu time: 2 days 5 hours 5 minutes 55.3 seconds. Elapsed time: 0 days 13 hours 17 minutes 28.7 seconds. File lengths (MBytes): RWF= 302 Int= 0 D2E= 0 Chk= 29 Scr= 1